data_0.000000_C6O2H6_OPLS_104_33_1866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.5779 _cell_length_b 9.8951 _cell_length_c 5.386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930357800 0.112381450 0.541902890 C2 C 0.976394910 0.216649260 0.689532110 C3 C 0.911580850 0.250810520 0.906915560 C4 C 0.803236090 0.180621590 0.976813470 C5 C 0.758113350 0.077147780 0.825841200 C6 C 0.821617260 0.041936020 0.607500510 O1 O 0.649583260 0.014213050 0.899530860 O2 O 0.950657700 0.352620010 1.059746210 H1 H 0.753387620 0.207700040 1.144947230 H2 H 0.786011980 -0.038867020 0.490669060 H3 H 0.980035390 0.085596710 0.372954940 H4 H 1.061118170 0.271321890 0.636569890 H5 H 0.628791730 -0.054769030 0.780351060 H6 H 1.024557640 0.394025720 0.988453570 #END data_0.462720_C6O2H6_OPLS_106_14_2039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6226 _cell_length_b 9.8764 _cell_length_c 10.7075 _cell_angle_alpha 90.0 _cell_angle_beta 61.0768 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600649430 0.971379990 0.149161190 C2 C 0.633945190 0.862393210 0.059832050 C3 C 0.405919560 0.788588420 0.081327560 C4 C 0.149202830 0.821791590 0.192812470 C5 C 0.120524430 0.930866710 0.281959040 C6 C 0.346670850 1.006541230 0.260422160 O1 O -0.126799220 0.970297440 0.389629360 O2 O 0.443439060 0.684705060 -0.010866830 H1 H -0.028475370 0.765123270 0.207770080 H2 H 0.319415880 1.091019590 0.330428630 H3 H 0.777102720 1.029602720 0.132354990 H4 H 0.831070730 0.834194410 -0.026602630 H5 H -0.262700330 0.905181920 0.400333610 H6 H 0.284680740 0.627820730 0.030337630 #END data_0.998670_C6O2H6_OPLS_111_33_1036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 7.8952 _cell_length_b 12.4727 _cell_length_c 5.4736 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365570500 0.401852870 0.922738310 C2 C 0.326524900 0.510563970 0.939638850 C3 C 0.220657530 0.545485770 1.127495970 C4 C 0.157790610 0.472981120 1.298850090 C5 C 0.196502910 0.364423560 1.276969670 C6 C 0.301850620 0.328204500 1.089241360 O1 O 0.135079430 0.289766030 1.436550450 O2 O 0.165854460 0.649266930 1.145433530 H1 H 0.076284040 0.502462800 1.443499180 H2 H 0.329934240 0.243506080 1.076041100 H3 H 0.446667370 0.374230070 0.775909030 H4 H 0.373523930 0.567001670 0.804989890 H5 H 0.049039680 0.322860600 1.535756510 H6 H 0.243672960 0.695078370 1.059258160 #END data_1.637600_C6O2H6_OPLS_88_14_3711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.5584 _cell_length_b 9.7607 _cell_length_c 11.2828 _cell_angle_alpha 88.5159 _cell_angle_beta 122.2577 _cell_angle_gamma 93.1408 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.603567660 0.969701140 0.351694330 C2 C 0.632866080 1.005250210 0.239715390 C3 C 0.814428890 0.932042100 0.217827280 C4 C 0.962469820 0.824103660 0.306438310 C5 C 0.928145240 0.789350720 0.417548400 C6 C 0.748706000 0.862348410 0.441060100 O1 O 1.074970090 0.687217790 0.509685280 O2 O 0.841743620 0.970677450 0.108214220 H1 H 1.107496620 0.768797450 0.290414550 H2 H 0.726279200 0.833929270 0.528129500 H3 H 0.463172640 1.026519150 0.369303600 H4 H 0.519798120 1.088289020 0.169522950 H5 H 1.153236640 0.632396950 0.469718850 H6 H 0.954332180 0.906312620 0.097766460 #END data_2.117270_C6O2H6_OPLS_112_15_150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.7016 _cell_length_b 11.6317 _cell_length_c 10.1412 _cell_angle_alpha 90.0 _cell_angle_beta 69.2393 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133023540 0.577676470 0.525950640 C2 C 0.065313410 0.683904650 0.531732720 C3 C 0.096075680 0.747715020 0.407767420 C4 C 0.192501870 0.705489320 0.279888660 C5 C 0.261022260 0.599860840 0.276556470 C6 C 0.231087240 0.534777000 0.399508910 O1 O 0.358309380 0.564150010 0.149238810 O2 O 0.033114830 0.852439770 0.405507680 H1 H 0.215452660 0.755035850 0.184216310 H2 H 0.284926030 0.452523880 0.396188780 H3 H 0.109446320 0.527762680 0.621676520 H4 H -0.010461310 0.716967630 0.631017500 H5 H 0.381253130 0.484490620 0.156890730 H6 H -0.031309550 0.869412670 0.500242940 #END data_2.120850_C6O2H6_OPLS_84_14_4608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.771 _cell_length_b 10.1066 _cell_length_c 11.1087 _cell_angle_alpha 90.0 _cell_angle_beta 166.8954 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427330010 0.036483910 0.200839580 C2 C 0.671137300 0.008690370 0.578928320 C3 C 0.910021690 0.089263350 1.028506400 C4 C 0.902864630 0.197616790 1.092630710 C5 C 0.657298010 0.223605170 0.711155950 C6 C 0.417530940 0.143296540 0.261882950 O1 O 0.664612590 0.328691110 0.801751280 O2 O 1.153045940 0.070386630 1.405594580 H1 H 1.087915420 0.260019170 1.439753450 H2 H 0.227000500 0.163825390 -0.033456290 H3 H 0.241540810 -0.025717650 -0.148049010 H4 H 0.676327480 -0.073637120 0.525810630 H5 H 0.475573950 0.343800570 0.487430480 H6 H 1.166895170 -0.021689940 1.409556560 #END data_3.089120_C6O2H6_OPLS_88_15_4568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.2403 _cell_length_b 9.6025 _cell_length_c 11.6077 _cell_angle_alpha 90.0 _cell_angle_beta 58.6044 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148936200 0.494303650 0.047378390 C2 C 0.264850160 0.464628200 -0.078776250 C3 C 0.296375730 0.552070500 -0.186915800 C4 C 0.215484300 0.670071130 -0.167745870 C5 C 0.101170120 0.699432450 -0.039764990 C6 C 0.066773600 0.611070350 0.068589470 O1 O 0.016664900 0.811592860 -0.016347510 O2 O 0.406206460 0.516090540 -0.311125670 H1 H 0.239276820 0.736695040 -0.252880880 H2 H -0.022995070 0.635250810 0.166605230 H3 H 0.123013070 0.425728150 0.131453960 H4 H 0.329461570 0.374203700 -0.095927160 H5 H 0.059271330 0.870308610 -0.095067390 H6 H 0.432904950 0.594723930 -0.370995530 #END data_3.675745_C6O2H6_85x85_14_55580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7627 _cell_length_b 9.7998 _cell_length_c 11.0494 _cell_angle_alpha 90.0 _cell_angle_beta 64.9905 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.550896610 0.464037370 0.647986550 C2 C 0.434641800 0.499972260 0.760875000 C3 C 0.312855090 0.428365940 0.790774340 C4 C 0.308135430 0.322466260 0.708781700 C5 C 0.425880100 0.288261870 0.595403020 C6 C 0.548204560 0.358696050 0.564350950 O1 O 0.414452970 0.184417020 0.518183450 O2 O 0.200730410 0.465890990 0.902961360 H1 H 0.214441590 0.265956380 0.730554850 H2 H 0.639678890 0.331879530 0.476120660 H3 H 0.645774950 0.518937830 0.624243750 H4 H 0.435762310 0.581433130 0.826480700 H5 H 0.503881420 0.167988250 0.447476630 H6 H 0.127107680 0.403500540 0.915805320 C7 C 0.961245580 0.520734700 0.340366200 C8 C 0.941005350 0.627375070 0.429411860 C9 C 1.051350760 0.712483250 0.412430480 C10 C 1.179451090 0.691342020 0.307203940 C11 C 1.197329460 0.584758750 0.217730060 C12 C 1.088428730 0.498339150 0.233998490 O3 O 1.325123780 0.569630450 0.115909150 O4 O 1.028583250 0.814617210 0.503476840 H7 H 1.266513430 0.755565680 0.293359940 H8 H 1.102630110 0.415660360 0.164086640 H9 H 0.876275870 0.453980730 0.353232000 H10 H 0.842579570 0.645817180 0.512019300 H11 H 1.330761900 0.480056600 0.078193460 H12 H 1.110677880 0.868805160 0.475326720 #END data_4.265680_C6O2H6_OPLS_104_78_391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,3/4+z 3 -x,-y,1/2+z 4 +y,-x,1/4+z _cell_length_a 11.0627 _cell_length_b 11.0627 _cell_length_c 4.4143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047044450 0.616909790 0.361105340 C2 C 0.021287200 0.716181220 0.543094200 C3 C 0.115193010 0.771424360 0.703647950 C4 C 0.232816670 0.727837460 0.682893670 C5 C 0.256977750 0.628136880 0.499879500 C6 C 0.164168430 0.572022170 0.337604120 O1 O 0.373841480 0.588206150 0.489753730 O2 O 0.097425170 0.874717110 0.869585910 H1 H 0.304923460 0.771007950 0.808107290 H2 H 0.183569900 0.494923480 0.193646010 H3 H -0.025122980 0.573992650 0.234645780 H4 H -0.069664510 0.752403800 0.555446360 H5 H 0.374130070 0.511783830 0.385412580 H6 H 0.015949670 0.873139720 0.946095590 #END data_4.589620_C6O2H6_85x85_2_86115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.3672 _cell_length_b 9.7061 _cell_length_c 10.1978 _cell_angle_alpha 90.9802 _cell_angle_beta 93.5321 _cell_angle_gamma 90.9382 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732321590 0.483528240 0.665331320 C2 C 0.680286760 0.377457480 0.574245550 C3 C 0.473776660 0.290864270 0.589121190 C4 C 0.322902710 0.310245700 0.694022010 C5 C 0.379395050 0.416645660 0.785153090 C6 C 0.584315230 0.504242780 0.771302750 O1 O 0.224236240 0.430904200 0.885884720 O2 O 0.426263850 0.188603380 0.496861730 H1 H 0.159899980 0.245231800 0.705989700 H2 H 0.628320950 0.586494400 0.842738750 H3 H 0.892024740 0.551185950 0.654317210 H4 H 0.794682780 0.360170610 0.492009620 H5 H 0.246241500 0.522713020 0.922372590 H6 H 0.294604640 0.130103640 0.525773130 C7 C 0.245473780 0.037131510 0.149880890 C8 C 0.122950570 0.004047360 0.261356410 C9 C -0.090009520 0.076949880 0.290085710 C10 C -0.177366360 0.181624160 0.208588800 C11 C -0.053117550 0.212457290 0.096272890 C12 C 0.159812260 0.140729430 0.066399400 O3 O -0.151281900 0.313861010 0.018545530 O4 O -0.205417490 0.041872860 0.400586970 H7 H -0.342275520 0.239159380 0.229515950 H8 H 0.256155220 0.164894050 -0.021023490 H9 H 0.410853540 -0.018840680 0.126992380 H10 H 0.187622080 -0.076374350 0.326574680 H11 H -0.040149640 0.329650990 -0.050456790 H12 H -0.344358610 0.101830040 0.410537890 #END data_4.589890_C6O2H6_OPLS_109_33_141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.6117 _cell_length_b 9.0719 _cell_length_c 5.6299 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056527610 0.876956930 0.990049990 C2 C 0.161363000 0.961040570 0.929527060 C3 C 0.221812280 0.933813030 0.714183210 C4 C 0.179126420 0.822043440 0.563878340 C5 C 0.074403180 0.738114950 0.628864350 C6 C 0.012281230 0.765371050 0.842689120 O1 O 0.026280590 0.630829670 0.484790110 O2 O 0.322559830 1.020690050 0.656320180 H1 H 0.225277810 0.803124790 0.394187470 H2 H -0.068994190 0.699343450 0.888918470 H3 H 0.008847200 0.898110290 1.156847460 H4 H 0.196735330 1.047462090 1.043923150 H5 H 0.084075140 0.613279380 0.356126420 H6 H 0.370770090 0.972902620 0.533737050 #END data_4.821190_C6O2H6_85x85_19_26123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.7225 _cell_length_b 17.8819 _cell_length_c 10.5892 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847328180 0.448845620 0.850508500 C2 C 1.036076320 0.448808030 0.932826350 C3 C 1.066992900 0.509641310 1.013955980 C4 C 0.915541950 0.570547630 1.009402860 C5 C 0.727959370 0.569849980 0.925338140 C6 C 0.692303540 0.508890760 0.845451850 O1 O 0.582984290 0.630646690 0.926648090 O2 O 1.248283420 0.506274330 1.097727050 H1 H 0.937437820 0.618257520 1.071524020 H2 H 0.545083030 0.508213490 0.780898200 H3 H 0.820723050 0.401506810 0.788241700 H4 H 1.157150060 0.402431280 0.937605230 H5 H 0.477560530 0.625880770 0.856245150 H6 H 1.265917100 0.554810510 1.135920000 C7 C 0.283176900 0.210631000 0.886948440 C8 C 0.302983940 0.272147020 0.807762640 C9 C 0.137209170 0.282292740 0.712363410 C10 C -0.043522460 0.231047710 0.695943130 C11 C -0.059352970 0.169215470 0.775767200 C12 C 0.103571140 0.158708880 0.872113670 O3 O -0.239029520 0.120457670 0.754203540 O4 O 0.160218480 0.343938400 0.637460320 H7 H -0.173043200 0.238009470 0.622114150 H8 H 0.090121140 0.110785630 0.934532410 H9 H 0.410520610 0.202530150 0.961456210 H10 H 0.442198900 0.312605170 0.818200170 H11 H -0.215702030 0.077603180 0.807776960 H12 H 0.053385560 0.340602670 0.567494540 #END data_4.863765_C6O2H6_85x85_19_20150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.1881 _cell_length_b 5.4461 _cell_length_c 11.3148 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736351970 0.394458840 0.420922760 C2 C 0.795895370 0.564608200 0.408381360 C3 C 0.847317730 0.541231930 0.313377450 C4 C 0.838834060 0.350797780 0.232243850 C5 C 0.777880960 0.183925390 0.245248940 C6 C 0.726460640 0.203769280 0.340144170 O1 O 0.771434940 0.005517580 0.161092790 O2 O 0.906177980 0.709066600 0.304867470 H1 H 0.878210400 0.330018160 0.158001280 H2 H 0.679245650 0.073256360 0.350226220 H3 H 0.696490340 0.410654800 0.494727230 H4 H 0.803975190 0.713324820 0.470568490 H5 H 0.731562390 -0.109353280 0.183603400 H6 H 0.937650460 0.662990840 0.238032000 C7 C 0.519962130 0.899481270 0.417022820 C8 C 0.536549070 1.066622700 0.506114120 C9 C 0.486899760 1.266885140 0.522749730 C10 C 0.422129810 1.299511440 0.450473740 C11 C 0.406963700 1.131266550 0.360449900 C12 C 0.455628560 0.929412220 0.343412800 O3 O 0.343052130 1.174577050 0.291637540 O4 O 0.503827300 1.424293460 0.613123800 H7 H 0.382903190 1.453536140 0.462389590 H8 H 0.443637460 0.798628630 0.273417600 H9 H 0.557931170 0.742910630 0.404054300 H10 H 0.586262220 1.044712530 0.563797730 H11 H 0.334320260 1.032034760 0.243104540 H12 H 0.462915850 1.544678870 0.617706960 #END data_5.132330_C6O2H6_OPLS_105_19_174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.8782 _cell_length_b 20.8274 _cell_length_c 5.1175 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364566410 0.360726010 0.099103730 C2 C 0.211707470 0.416724500 0.119791300 C3 C -0.003155060 0.427191620 -0.055585470 C4 C -0.059087530 0.382858130 -0.252327530 C5 C 0.093640760 0.326402000 -0.267343930 C6 C 0.307840330 0.315129430 -0.092739010 O1 O 0.020069210 0.282984240 -0.455865670 O2 O -0.151305170 0.482535700 -0.028322070 H1 H -0.224632020 0.390312510 -0.390509840 H2 H 0.425462440 0.271020720 -0.104339580 H3 H 0.531230210 0.352244890 0.234814660 H4 H 0.253679710 0.452329640 0.268432210 H5 H 0.175304090 0.255264170 -0.483779240 H6 H -0.257061190 0.488213310 -0.185517630 #END data_5.251830_C6O2H6_OPLS_85_14_5482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2989 _cell_length_b 4.4566 _cell_length_c 20.7467 _cell_angle_alpha 90.0 _cell_angle_beta 24.3025 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756903290 0.607093790 0.568279420 C2 C 0.953701300 0.777621700 0.448786080 C3 C 1.024624890 0.940227440 0.350256420 C4 C 0.893807690 0.943737030 0.376493100 C5 C 0.697185080 0.769685490 0.496643590 C6 C 0.626825840 0.601052470 0.593853210 O1 O 0.585237840 0.764804710 0.509257860 O2 O 1.227030690 1.088204140 0.227323660 H1 H 0.947072080 1.067637890 0.300651280 H2 H 0.474447830 0.464611160 0.686742860 H3 H 0.702616270 0.476784730 0.643709600 H4 H 1.057321360 0.780573510 0.426765710 H5 H 0.455524400 0.634858090 0.595287010 H6 H 1.252791980 1.197061790 0.171739340 #END data_5.276280_C6O2H6_OPLS_88_61_3322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.8215 _cell_length_b 7.6499 _cell_length_c 10.4776 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187507930 0.897876630 0.941521430 C2 C 0.138041360 1.030270230 1.004980120 C3 C 0.079166490 1.142800580 0.934904300 C4 C 0.069077710 1.121375020 0.803280390 C5 C 0.118933010 0.987187290 0.741460090 C6 C 0.178527430 0.874508060 0.810406050 O1 O 0.108290100 0.956606090 0.613429450 O2 O 0.032326240 1.273507870 0.999455010 H1 H 0.022479740 1.208685020 0.749227160 H2 H 0.216364130 0.771344720 0.760430610 H3 H 0.233582050 0.810322520 0.995553600 H4 H 0.144119170 1.048595950 1.107052060 H5 H 0.084570340 1.062355350 0.574678080 H6 H -0.022997160 1.308545360 0.949878970 #END data_5.352530_C6O2H6_OPLS_85_78_285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,3/4+z 3 -x,-y,1/2+z 4 +y,-x,1/4+z _cell_length_a 10.8372 _cell_length_b 10.8372 _cell_length_c 4.6657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.965650400 0.620664300 0.264473340 C2 C 0.849144880 0.568286920 0.288013020 C3 C 0.753036010 0.615025960 0.120626800 C4 C 0.773910410 0.712733050 -0.067549140 C5 C 0.890074390 0.767667990 -0.078473160 C6 C 0.987387130 0.720806450 0.083989230 O1 O 0.902922040 0.869860530 -0.249597800 O2 O 0.640902840 0.558699570 0.142542380 H1 H 0.700725180 0.749578710 -0.200985490 H2 H 1.077597850 0.763871410 0.074291660 H3 H 1.040745890 0.584146040 0.392299580 H4 H 0.831053450 0.491517880 0.430180570 H5 H 0.985417020 0.870525440 -0.325997730 H6 H 0.580910270 0.601943320 0.028385190 #END data_5.462170_C6O2H6_OPLS_88_14_4352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2444 _cell_length_b 7.6722 _cell_length_c 20.6864 _cell_angle_alpha 90.0 _cell_angle_beta 28.6964 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170903600 0.889241440 0.850145140 C2 C -0.096819050 1.023548610 0.936128950 C3 C -0.125698990 1.140989820 0.893825760 C4 C 0.108607920 1.123069290 0.767482060 C5 C 0.373042460 0.986478340 0.683161010 C6 C 0.406107820 0.868804670 0.724043980 O1 O 0.593319090 0.957650370 0.561674480 O2 O -0.389252780 1.272862540 0.979965790 H1 H 0.082482630 1.214055470 0.735465770 H2 H 0.612818650 0.763870100 0.657025430 H3 H 0.194904830 0.797770830 0.882493400 H4 H -0.283174300 1.039438920 1.034830320 H5 H 0.609020440 1.065183920 0.533015680 H6 H -0.449504390 1.313560940 0.955647360 #END data_5.567490_C6O2H6_OPLS_106_61_4049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 9.3417 _cell_length_b 11.5056 _cell_length_c 10.4492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.502867040 0.943532860 0.308388240 C2 C 0.528931140 0.825036060 0.320635800 C3 C 0.441688550 0.759450900 0.401289240 C4 C 0.327938160 0.811589450 0.466222280 C5 C 0.302241140 0.930318270 0.450978490 C6 C 0.390224360 0.997201610 0.372276970 O1 O 0.194030090 0.985884390 0.514226650 O2 O 0.473701750 0.644400960 0.415556520 H1 H 0.261262510 0.760331190 0.530176630 H2 H 0.368906660 1.089201840 0.362595930 H3 H 0.571185460 0.995082340 0.246693240 H4 H 0.616173950 0.782714690 0.271000120 H5 H 0.134672140 0.928415720 0.555019930 H6 H 0.398480240 0.606117740 0.462240390 #END data_5.607860_C6O2H6_84x88_14_39600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1297 _cell_length_b 9.8538 _cell_length_c 11.8777 _cell_angle_alpha 90.0 _cell_angle_beta 125.7239 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192893810 0.459311400 0.532654300 C2 C 0.108828390 0.357346740 0.536347400 C3 C 0.015076050 0.279000440 0.417680310 C4 C 0.004227810 0.303605560 0.296605520 C5 C 0.090145740 0.405254940 0.295239790 C6 C 0.184857510 0.484219280 0.413181270 O1 O 0.077710100 0.423599840 0.174652620 O2 O -0.073166490 0.179310240 0.412905590 H1 H -0.069725240 0.243684250 0.204606640 H2 H 0.252054110 0.562786860 0.411510170 H3 H 0.265899930 0.520240460 0.624415980 H4 H 0.115312920 0.338954740 0.629820740 H5 H 0.111242700 0.513666720 0.174817280 H6 H -0.042736400 0.162794590 0.506002080 C7 C 0.704512180 0.488843760 0.054634100 C8 C 0.633899320 0.378546250 0.065537730 C9 C 0.546154630 0.294552560 -0.049301940 C10 C 0.531071930 0.320034920 -0.172616200 C11 C 0.603052950 0.431225460 -0.181292180 C12 C 0.690457760 0.516398550 -0.067388120 O3 O 0.589038180 0.462609790 -0.300395300 O4 O 0.476368690 0.188271220 -0.036138170 H7 H 0.461387380 0.254992500 -0.262307960 H8 H 0.744987970 0.602086050 -0.076557670 H9 H 0.772537900 0.554636020 0.143517670 H10 H 0.644559030 0.356472760 0.160220940 H11 H 0.531374530 0.393872560 -0.369178110 H12 H 0.432227800 0.131304440 -0.116884610 #END data_5.646540_C6O2H6_84x84_7_22289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.9902 _cell_length_b 10.6661 _cell_length_c 11.3705 _cell_angle_alpha 90.0 _cell_angle_beta 28.5047 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371314720 0.320530380 0.943918790 C2 C 0.508157720 0.427738420 0.877639800 C3 C 0.690158260 0.490702340 0.660877730 C4 C 0.736293670 0.446349090 0.511763970 C5 C 0.598726760 0.338446510 0.580354750 C6 C 0.414677940 0.274824780 0.797341700 O1 O 0.651668920 0.299033710 0.427444740 O2 O 0.826261140 0.598122770 0.587435710 H1 H 0.876949970 0.495590200 0.344541930 H2 H 0.307726420 0.190894420 0.850004140 H3 H 0.229086510 0.271615740 1.112228910 H4 H 0.472554720 0.462944910 0.993396980 H5 H 0.536660920 0.226988980 0.499754650 H6 H 0.782047310 0.616992630 0.702240550 C7 C 0.093483920 0.179542850 0.443759810 C8 C 0.089364340 0.072447970 0.377216660 C9 C 0.340995130 0.009482080 0.160488390 C10 C 0.593151980 0.053945280 0.011264670 C11 C 0.593363090 0.161712730 0.080157330 C12 C 0.343274360 0.225239800 0.297285500 O3 O 0.846147430 0.200930790 -0.072321890 O4 O 0.351795490 -0.098102910 0.087290930 H7 H 0.787014410 0.004688110 -0.155904220 H8 H 0.344752170 0.309043400 0.350222160 H9 H -0.101026540 0.228393830 0.612160180 H10 H -0.106571210 0.037201000 0.492975000 H11 H 0.816427350 0.272895060 0.000143300 H12 H 0.166258720 -0.117149590 0.202385880 #END data_5.876570_C6O2H6_85x85_7_16893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.695 _cell_length_b 8.0127 _cell_length_c 13.7867 _cell_angle_alpha 90.0 _cell_angle_beta 157.0327 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030841500 0.385139920 0.764894420 C2 C -0.061325290 0.451492100 0.599831410 C3 C -0.287403090 0.555755750 0.409103160 C4 C -0.421169550 0.590218220 0.382295130 C5 C -0.319171840 0.527838000 0.555786960 C6 C -0.094705760 0.422723040 0.746251730 O1 O -0.443561710 0.578845320 0.533760360 O2 O -0.372633430 0.618942250 0.250092660 H1 H -0.597708070 0.670211760 0.234606060 H2 H -0.016055130 0.374228440 0.880733980 H3 H 0.205948710 0.304051630 0.913142310 H4 H 0.037515880 0.425241650 0.615339240 H5 H -0.395221360 0.503919230 0.626476340 H6 H -0.514016260 0.698597140 0.142569730 C7 C 0.334272060 0.885080730 0.765137460 C8 C 0.096430910 0.951336600 0.600278290 C9 C -0.059258190 1.055544470 0.409344010 C10 C 0.020587380 1.090209580 0.382266240 C11 C 0.265327610 1.027788290 0.555416590 C12 C 0.422087440 0.922722450 0.746066520 O3 O 0.344970310 1.078585960 0.532680450 O4 O -0.292029230 1.118554750 0.250428510 H7 H -0.098522890 1.170157020 0.234395940 H8 H 0.612202000 0.874189330 0.880266160 H9 H 0.455896120 0.804026510 0.913537610 H10 H 0.028915150 0.925029900 0.616081910 H11 H 0.483142460 1.004284450 0.626494720 H12 H -0.364881100 1.199071740 0.143928260 #END data_5.887800_C6O2H6_OPLS_109_29_2840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 11.855 _cell_length_b 6.0661 _cell_length_c 7.5199 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370928300 0.019563940 0.819830070 C2 C 0.485130400 0.067845550 0.802349700 C3 C 0.527011030 0.260691110 0.878387670 C4 C 0.456080430 0.399928090 0.974982370 C5 C 0.342239900 0.346239550 0.994120610 C6 C 0.298857330 0.156056140 0.915624170 O1 O 0.268298290 0.482434370 1.080621970 O2 O 0.638521310 0.309636780 0.852119280 H1 H 0.488566850 0.553108340 1.029674440 H2 H 0.210116190 0.118965040 0.930890760 H3 H 0.337711200 -0.129213240 0.759610470 H4 H 0.541999270 -0.038301860 0.729351510 H5 H 0.310693730 0.577406180 1.158383030 H6 H 0.665690960 0.398713750 0.948911770 #END data_6.106160_C6O2H6_88x88_2_46785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 5.6317 _cell_length_b 9.4337 _cell_length_c 9.9334 _cell_angle_alpha 90.3953 _cell_angle_beta 89.4126 _cell_angle_gamma 85.9937 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244296030 0.146876330 0.031320510 C2 C 0.305489080 0.057216880 0.137954960 C3 C 0.510916800 0.079027010 0.210119260 C4 C 0.649776050 0.191161030 0.177688100 C5 C 0.584826860 0.280161200 0.070540620 C6 C 0.381094830 0.258486830 -0.003339970 O1 O 0.717214080 0.389230180 0.032620470 O2 O 0.570603510 -0.013347020 0.311711040 H1 H 0.810857580 0.206990270 0.233636380 H2 H 0.334601480 0.328529730 -0.086200370 H3 H 0.085495790 0.129843140 -0.025614500 H4 H 0.199704590 -0.029701820 0.165542970 H5 H 0.853662020 0.392236880 0.089813490 H6 H 0.689148360 0.026399990 0.366864590 C7 C 0.249989830 0.349298570 0.525696420 C8 C 0.194797100 0.437575120 0.635966440 C9 C -0.010476310 0.417526560 0.711106990 C10 C -0.155963820 0.309082520 0.677170200 C11 C -0.096044710 0.220799910 0.566841590 C12 C 0.107396810 0.240758070 0.490070660 O3 O -0.233813480 0.114163990 0.528644290 O4 O -0.063293400 0.508265100 0.816525110 H7 H -0.316628970 0.294416320 0.735606870 H8 H 0.149808270 0.171487810 0.404655630 H9 H 0.408586600 0.365031650 0.466485070 H10 H 0.304972410 0.522195170 0.664160490 H11 H -0.359221030 0.108026260 0.594474140 H12 H -0.203512390 0.480367080 0.862637630 #END data_6.143450_C6O2H6_85x85_14_67771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.5702 _cell_length_b 5.6308 _cell_length_c 19.9874 _cell_angle_alpha 90.0 _cell_angle_beta 25.7761 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369103360 0.707611420 0.909767880 C2 C 0.456738580 0.776572000 0.871575820 C3 C 0.434818640 0.994106730 0.925747350 C4 C 0.325073930 1.137306550 1.019359080 C5 C 0.238053400 1.064971250 1.056590950 C6 C 0.259385970 0.849311700 1.002188740 O1 O 0.134951910 1.216655980 1.144485680 O2 O 0.525195870 1.059667180 0.882454920 H1 H 0.307570500 1.307816630 1.060888020 H2 H 0.191405190 0.793334980 1.031525090 H3 H 0.385833370 0.539688620 0.867563670 H4 H 0.542208650 0.667911010 0.799862740 H5 H 0.093323320 1.159296660 1.146315020 H6 H 0.489092600 1.197143240 0.941668230 C7 C 0.142302220 0.740312170 0.876649890 C8 C 0.250776720 0.881937780 0.746564180 C9 C 0.277504990 1.091032240 0.754712400 C10 C 0.195497010 1.158072770 0.891733990 C11 C 0.087602730 1.012430550 1.020932350 C12 C 0.059968150 0.802839660 1.014402550 O3 O 0.013642130 1.083790790 1.150452530 O4 O 0.386402130 1.223986730 0.623896170 H7 H 0.214850250 1.319762870 0.899972170 H8 H -0.023978840 0.689772050 1.115025400 H9 H 0.121227040 0.577476600 0.871088160 H10 H 0.315834510 0.834033670 0.638853970 H11 H -0.057411980 0.968967860 1.230202870 H12 H 0.396622650 1.355302420 0.643939030 #END data_6.322980_C6O2H6_OPLS_101_78_3042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,3/4+z 3 -x,-y,1/2+z 4 +y,-x,1/4+z _cell_length_a 5.5771 _cell_length_b 5.5771 _cell_length_c 17.0653 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349900850 0.636665580 0.461770850 C2 C 0.538475060 0.793982150 0.447670810 C3 C 0.556432790 1.003243790 0.492415740 C4 C 0.387063190 1.055174910 0.549865170 C5 C 0.199873200 0.895275050 0.563260840 C6 C 0.179720560 0.684827490 0.519216190 O1 O 0.040906130 0.953058320 0.621117070 O2 O 0.736088060 1.166184510 0.481653190 H1 H 0.402019750 1.217332470 0.584283780 H2 H 0.033411460 0.560881590 0.529938380 H3 H 0.335165800 0.473989770 0.427376500 H4 H 0.670213660 0.755271520 0.402637810 H5 H -0.078568590 0.828819180 0.623983180 H6 H 0.848160540 1.103616810 0.443962500 #END data_6.366740_C6O2H6_85x85_4_25949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.1455 _cell_length_b 5.5852 _cell_length_c 9.5199 _cell_angle_alpha 90.0 _cell_angle_beta 48.4817 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.940585480 0.317320450 0.677288140 C2 C 0.991621840 0.463822810 0.730156290 C3 C 0.930367960 0.678115900 0.823702180 C4 C 0.820060150 0.744217360 0.862838810 C5 C 0.769825530 0.593997290 0.809477540 C6 C 0.829896990 0.379606870 0.716006940 O1 O 0.660726140 0.667328500 0.853652200 O2 O 0.982750210 0.817253600 0.874667150 H1 H 0.771699250 0.910385990 0.934555020 H2 H 0.790571840 0.262966430 0.674792900 H3 H 0.987408710 0.150663930 0.604986440 H4 H 1.077032920 0.416361510 0.701787290 H5 H 0.638417190 0.551405090 0.805033370 H6 H 0.924559490 0.944563830 0.953379700 C7 C 0.436190250 0.298238620 0.448999350 C8 C 0.334111620 0.361089010 0.633219420 C9 C 0.272176530 0.577632230 0.668621000 C10 C 0.310585880 0.726191160 0.521369820 C11 C 0.413075820 0.659664930 0.337118620 C12 C 0.476569950 0.445082650 0.299706860 O3 O 0.448081600 0.815234930 0.198922400 O4 O 0.173638890 0.636630750 0.851813980 H7 H 0.264326040 0.895931430 0.546684910 H8 H 0.556242500 0.393718690 0.156240210 H9 H 0.485007840 0.130970990 0.420406200 H10 H 0.301691110 0.247987060 0.750060170 H11 H 0.524205060 0.755502030 0.081229430 H12 H 0.125611380 0.760863560 0.853716680 #END data_6.401210_C6O2H6_88x88_4_11758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.2113 _cell_length_b 10.0209 _cell_length_c 18.9297 _cell_angle_alpha 90.0 _cell_angle_beta 17.5753 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889473700 0.139728270 0.504985460 C2 C 0.907881390 0.030873080 0.450935420 C3 C 1.336630260 -0.040235020 0.245900900 C4 C 1.737705810 -0.004232780 0.099887570 C5 C 1.710276830 0.104625180 0.158457350 C6 C 1.285221650 0.177533190 0.361592430 O1 O 2.096290390 0.146233010 0.018224830 O2 O 1.348518240 -0.144082970 0.193618740 H1 H 2.073278150 -0.058833870 -0.061516270 H2 H 1.272964520 0.261902470 0.402889790 H3 H 0.557821110 0.195827610 0.663471040 H4 H 0.601008470 0.000731250 0.562013610 H5 H 2.349574850 0.081381020 -0.103900460 H6 H 1.636579080 -0.195089970 0.067997860 C7 C 0.386814770 0.699334240 0.005566150 C8 C 0.407508040 0.807782200 -0.049777160 C9 C 0.835508560 0.879487600 -0.253724980 C10 C 1.234667780 0.843665180 -0.398379470 C11 C 1.205739140 0.734653100 -0.339233230 C12 C 0.780627590 0.661694460 -0.136469860 O3 O 1.590502250 0.693163760 -0.478495280 O4 O 0.846963240 0.984147220 -0.305173520 H7 H 1.569367580 0.898945420 -0.558686970 H8 H 0.766757600 0.577392540 -0.094394210 H9 H 0.055322800 0.643053420 0.163576360 H10 H 0.102396360 0.837604960 0.060029680 H11 H 1.839928140 0.759132680 -0.599077680 H12 H 1.150904770 1.029337990 -0.442020980 #END data_6.412130_C6O2H6_OPLS_105_7_1908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 7.0809 _cell_length_b 9.9207 _cell_length_c 6.4837 _cell_angle_alpha 90.0 _cell_angle_beta 36.6014 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406757350 0.400851920 0.788278180 C2 C 0.637774220 0.345408140 0.712354200 C3 C 0.681058620 0.205817220 0.674486940 C4 C 0.500227950 0.123607940 0.704715710 C5 C 0.267356000 0.180948710 0.784179980 C6 C 0.219905420 0.320106690 0.825106010 O1 O 0.089218050 0.094772390 0.823437220 O2 O 0.908427510 0.154191470 0.603135020 H1 H 0.531225280 0.015104540 0.675614660 H2 H 0.037615740 0.364290840 0.888331500 H3 H 0.371420410 0.509054320 0.818661050 H4 H 0.784361170 0.407197850 0.682787420 H5 H -0.013747660 0.146078540 0.807036860 H6 H 0.960027230 0.065096200 0.509537670 #END data_6.609740_C6O2H6_84x88_4_9241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.6609 _cell_length_b 4.9967 _cell_length_c 9.8349 _cell_angle_alpha 90.0 _cell_angle_beta 71.0456 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621220030 0.787618560 0.044365590 C2 C 0.571603880 0.627840570 0.165007300 C3 C 0.642610880 0.426117250 0.195682540 C4 C 0.760588780 0.381614020 0.105316310 C5 C 0.808775240 0.543739920 -0.014835640 C6 C 0.739303430 0.747749580 -0.046381070 O1 O 0.926623960 0.498437920 -0.097287920 O2 O 0.600446270 0.264667200 0.313668020 H1 H 0.815430360 0.226780980 0.130305520 H2 H 0.777210720 0.872888220 -0.140488130 H3 H 0.566831410 0.945133660 0.020399270 H4 H 0.479355100 0.660258480 0.235167640 H5 H 0.951155520 0.649712920 -0.160804740 H6 H 0.521959870 0.331295410 0.370204310 C7 C 0.199657760 0.874089610 0.401550880 C8 C 0.288183430 1.069746500 0.383482520 C9 C 0.281707630 1.240676270 0.497820380 C10 C 0.185723520 1.220524170 0.626756750 C11 C 0.096548010 1.025898720 0.641710750 C12 C 0.103432800 0.850178780 0.529247370 O3 O 0.003139900 0.992203960 0.767493140 O4 O 0.373597050 1.420868460 0.479586980 H7 H 0.181954320 1.351443160 0.716422620 H8 H 0.033947980 0.699267100 0.543771770 H9 H 0.205166140 0.738599160 0.313593080 H10 H 0.363365450 1.089008700 0.284548870 H11 H -0.002572950 1.149345680 0.825920460 H12 H 0.355698060 1.530457610 0.564416430 #END data_6.611185_C6O2H6_88x88_7_3172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 5.7264 _cell_length_b 10.0357 _cell_length_c 11.1664 _cell_angle_alpha 90.0 _cell_angle_beta 124.5686 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178527530 0.280100160 0.045592430 C2 C 0.322603690 0.388810620 0.135167170 C3 C 0.508011330 0.459994520 0.115890950 C4 C 0.542912530 0.424531450 0.006045380 C5 C 0.392931060 0.316336570 -0.084113790 C6 C 0.210396290 0.242988660 -0.064363410 O1 O 0.421403850 0.276622870 -0.192080700 O2 O 0.655290650 0.562888690 0.209287490 H1 H 0.689955710 0.479515260 -0.007588690 H2 H 0.097748830 0.159022400 -0.134934480 H3 H 0.036015330 0.223718800 0.060972180 H4 H 0.298116250 0.418430360 0.220619720 H5 H 0.540954380 0.338103010 -0.199980600 H6 H 0.742469970 0.614793000 0.172238290 C7 C 0.985720730 0.779365750 0.843310300 C8 C 0.842483210 0.888241270 0.753921190 C9 C 0.657407340 0.959779880 0.773213860 C10 C 0.617666750 0.922718200 0.880986620 C11 C 0.763868340 0.813202280 0.969703720 C12 C 0.949043870 0.740762960 0.951274170 O3 O 0.724074650 0.770159110 1.073292670 O4 O 0.519127700 1.065917260 0.683432650 H7 H 0.469423230 0.977430020 0.893958880 H8 H 1.059736010 0.656132770 1.021119950 H9 H 1.129910080 0.723504180 0.828761760 H10 H 0.870695880 0.919040480 0.670052640 H11 H 0.625374590 0.840262750 1.086171630 H12 H 0.414921010 1.111685580 0.714745610 #END data_6.630900_C6O2H6_OPLS_104_61_2420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 8.9114 _cell_length_b 9.9287 _cell_length_c 12.3171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310520380 0.026625090 0.592970700 C2 C 0.322198720 0.007080400 0.704424590 C3 C 0.414867020 0.092433360 0.764887300 C4 C 0.490134230 0.198610610 0.715330460 C5 C 0.474602420 0.218489000 0.603931750 C6 C 0.385564540 0.131900610 0.541866150 O1 O 0.550204350 0.324674020 0.559448140 O2 O 0.430850860 0.078585340 0.875100130 H1 H 0.560625270 0.264863400 0.762852900 H2 H 0.374976160 0.146986280 0.454949410 H3 H 0.240376030 -0.040085420 0.545285070 H4 H 0.261313620 -0.073608970 0.744182080 H5 H 0.524208150 0.329742970 0.483697540 H6 H 0.417450080 -0.015332070 0.891893180 #END data_6.657635_C6O2H6_85x85_14_79532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6015 _cell_length_b 4.7912 _cell_length_c 27.8386 _cell_angle_alpha 90.0 _cell_angle_beta 139.4493 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599851360 0.291104340 0.433193090 C2 C 0.486416920 0.332267380 0.430529850 C3 C 0.363145580 0.530116830 0.381501660 C4 C 0.358269110 0.692436900 0.338350200 C5 C 0.475038120 0.651554750 0.342744260 C6 C 0.596235560 0.449584340 0.389978670 O1 O 0.462375970 0.813773270 0.298167160 O2 O 0.247116420 0.551764360 0.376610040 H1 H 0.262982450 0.845946570 0.299827550 H2 H 0.686129420 0.416586020 0.392841950 H3 H 0.694330470 0.134998310 0.470230580 H4 H 0.488034650 0.210174980 0.463771330 H5 H 0.547410740 0.757859070 0.305566630 H6 H 0.184959070 0.719831340 0.350310750 C7 C 0.008333530 0.282779320 0.935374690 C8 C -0.115347550 0.470645380 0.903559970 C9 C -0.174517730 0.644572960 0.846862100 C10 C -0.108948700 0.632364960 0.823298880 C11 C 0.016910120 0.445064760 0.856680030 C12 C 0.075984260 0.268046870 0.912768680 O3 O 0.077186980 0.443405670 0.831527570 O4 O -0.299541180 0.820545080 0.815310630 H7 H -0.154284020 0.764453320 0.779018530 H8 H 0.173880690 0.122418690 0.938641270 H9 H 0.054102870 0.145932850 0.979033990 H10 H -0.168492020 0.483812950 0.920783130 H11 H 0.143263850 0.277922500 0.851486680 H12 H -0.325362500 0.934426290 0.778978650 #END data_6.767375_C6O2H6_85x85_4_1475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.788 _cell_length_b 4.9977 _cell_length_c 9.7671 _cell_angle_alpha 90.0 _cell_angle_beta 109.4271 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417283140 0.179142310 0.570636710 C2 C 0.306900310 0.137692780 0.463407570 C3 C 0.233348090 -0.069978940 0.480475960 C4 C 0.272008190 -0.239268210 0.600359580 C5 C 0.383850200 -0.196476160 0.706123610 C6 C 0.457131160 0.013633880 0.692161180 O1 O 0.415895880 -0.365912490 0.822673160 O2 O 0.122572080 -0.095524300 0.377116860 H1 H 0.215853930 -0.400887330 0.615298130 H2 H 0.543734800 0.047712500 0.775108110 H3 H 0.474180960 0.341927250 0.559127500 H4 H 0.275053650 0.265357170 0.368850500 H5 H 0.494512350 -0.312701920 0.885389550 H6 H 0.086881190 -0.261586040 0.391808380 C7 C 0.833321640 0.238629140 0.950149310 C8 C 0.741457780 0.426108750 0.920794460 C9 C 0.737105970 0.598878360 1.031446020 C10 C 0.825120190 0.587368400 1.168116520 C11 C 0.917973460 0.400953230 1.194734190 C12 C 0.922365550 0.224228060 1.086095960 O3 O 1.002080390 0.399095530 1.330994690 O4 O 0.642380060 0.771859050 1.000804450 H7 H 0.822523720 0.718534000 1.255487010 H8 H 0.994588170 0.079043840 1.107167490 H9 H 0.836563200 0.102085630 0.865328500 H10 H 0.671922160 0.438686080 0.815660740 H11 H 1.045471950 0.233216340 1.339467790 H12 H 0.651541870 0.884207180 1.083843130 #END data_6.846160_C6O2H6_OPLS_101_14_1549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 4.244 _cell_length_b 20.0047 _cell_length_c 9.7112 _cell_angle_alpha 90.0 _cell_angle_beta 138.6183 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010715310 0.449764610 0.267792010 C2 C -0.083952400 0.421040410 0.109493520 C3 C -0.083188040 0.351450430 0.097996860 C4 C 0.020673950 0.311424150 0.245520060 C5 C 0.110488640 0.341135110 0.402225000 C6 C 0.108097780 0.410561290 0.414949400 O1 O 0.192690270 0.299250860 0.537887960 O2 O -0.181353590 0.324660810 -0.060722810 H1 H 0.022630990 0.257336650 0.238724400 H2 H 0.176624460 0.433484170 0.536696200 H3 H 0.010264830 0.503725310 0.277568890 H4 H -0.158848060 0.451021580 -0.005219030 H5 H 0.335083670 0.324550210 0.658157470 H6 H -0.061681000 0.279552980 -0.022127660 #END data_6.872990_C6O2H6_85x85_19_27404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.6651 _cell_length_b 5.4959 _cell_length_c 11.3121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483157530 0.585603930 0.895333280 C2 C 0.422598850 0.426082250 0.885003360 C3 C 0.414785090 0.238939380 0.967731680 C4 C 0.467248300 0.211719720 1.058721330 C5 C 0.527318750 0.375110540 1.068262450 C6 C 0.535835870 0.562873020 0.986399990 O1 O 0.576435790 0.341236710 1.160306130 O2 O 0.354703470 0.085044860 0.954684400 H1 H 0.462486270 0.066043980 1.122972280 H2 H 0.582443220 0.690265260 0.994483560 H3 H 0.489543220 0.731198810 0.831490640 H4 H 0.381324510 0.442643100 0.814808660 H5 H 0.623360880 0.422199120 1.142434240 H6 H 0.357113490 -0.037098560 1.015567030 C7 C 0.816049110 0.861011920 0.384962400 C8 C 0.763737050 1.042577520 0.409410430 C9 C 0.696346200 1.050159510 0.344806120 C10 C 0.682259050 0.880046040 0.256240370 C11 C 0.735269620 0.697928740 0.233507540 C12 C 0.802659280 0.687531490 0.297540270 O3 O 0.717559730 0.533221340 0.147222170 O4 O 0.645786140 1.230047720 0.371780740 H7 H 0.630436800 0.884034630 0.204839080 H8 H 0.843665400 0.545109360 0.279965500 H9 H 0.868364060 0.853662590 0.434876760 H10 H 0.773522970 1.177513390 0.477343570 H11 H 0.762502110 0.441213630 0.129375110 H12 H 0.603950300 1.214636540 0.317702780 #END data_6.968575_C6O2H6_88x88_14_48027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.3799 _cell_length_b 10.0349 _cell_length_c 11.1515 _cell_angle_alpha 90.0 _cell_angle_beta 30.9176 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546332070 0.966447660 0.758587010 C2 C 0.619040220 0.858154080 0.703459600 C3 C 0.713954420 0.788983670 0.496525670 C4 C 0.732834760 0.825832790 0.350170230 C5 C 0.656989190 0.933398870 0.410756740 C6 C 0.563608740 1.004862120 0.615240170 O1 O 0.673309730 0.974987040 0.271964670 O2 O 0.788466070 0.686544300 0.441811320 H1 H 0.808570330 0.772845990 0.187236660 H2 H 0.506731310 1.088444790 0.657794680 H3 H 0.473365020 1.021303740 0.918251940 H4 H 0.605626110 0.827375510 0.814706270 H5 H 0.730770020 0.912104840 0.147417120 H6 H 0.829354280 0.634158270 0.320519240 C7 C 0.049586130 0.973517580 0.752222660 C8 C 0.120466870 0.864082170 0.699445020 C9 C 0.210723180 0.791099800 0.497811810 C10 C 0.229285060 0.827446880 0.351729980 C11 C 0.157151680 0.937698790 0.407918250 C12 C 0.066684900 1.011486460 0.608971560 O3 O 0.174835070 0.979455400 0.267034050 O4 O 0.278852980 0.684276520 0.450642290 H7 H 0.301078390 0.771100770 0.193258380 H8 H 0.011968610 1.096611790 0.648967390 H9 H -0.020746200 1.030511560 0.908835950 H10 H 0.107548710 0.833969400 0.810215630 H11 H 0.227468390 0.910776000 0.151981380 H12 H 0.335818130 0.641933800 0.309534640 #END data_7.085910_C6O2H6_OPLS_112_19_139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 4.2263 _cell_length_b 11.7788 _cell_length_c 10.9887 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264238140 0.629455840 0.948693550 C2 C 0.307297000 0.680207930 0.835553370 C3 C 0.494845180 0.625773110 0.748593960 C4 C 0.637276360 0.521896140 0.774665210 C5 C 0.586601260 0.471442320 0.887387450 C6 C 0.401311620 0.525148310 0.975665650 O1 O 0.725935420 0.367940010 0.908160020 O2 O 0.551396070 0.671512070 0.636405170 H1 H 0.785391870 0.480650320 0.707666630 H2 H 0.361947220 0.484811140 1.063064350 H3 H 0.119612800 0.671579530 1.016465650 H4 H 0.197594570 0.761280460 0.815052990 H5 H 0.775107330 0.364221420 0.993597090 H6 H 0.447729720 0.744256900 0.633547480 #END data_7.087260_C6O2H6_OPLS_85_19_675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 20.8469 _cell_length_b 4.5839 _cell_length_c 5.7428 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312386030 0.581853950 0.891454490 C2 C 0.338096860 0.697207800 0.688396510 C3 C 0.399570780 0.611465160 0.619640190 C4 C 0.433840480 0.407504720 0.749454510 C5 C 0.408040040 0.301031740 0.956771230 C6 C 0.346759760 0.384741320 1.027781800 O1 O 0.446258430 0.122008030 1.086914400 O2 O 0.423933170 0.733133300 0.421247620 H1 H 0.481512420 0.337766380 0.698181790 H2 H 0.326828470 0.301691030 1.189181190 H3 H 0.264818210 0.648077160 0.946254050 H4 H 0.312180990 0.853801960 0.583445850 H5 H 0.420591630 0.027163720 1.203851550 H6 H 0.467452910 0.665898770 0.404536090 #END data_7.133390_C6O2H6_OPLS_104_60_1763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.6504 _cell_length_b 10.3879 _cell_length_c 8.2065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378732910 0.542116590 0.882909160 C2 C 0.434304870 0.649347210 0.937551670 C3 C 0.382892490 0.739659600 1.035740030 C4 C 0.277764880 0.721573500 1.080950510 C5 C 0.223335500 0.614195300 1.024459730 C6 C 0.273423270 0.523418750 0.925171310 O1 O 0.119499500 0.600900990 1.070554630 O2 O 0.432067340 0.848321560 1.091298340 H1 H 0.238627890 0.790809840 1.158745120 H2 H 0.229935250 0.440765630 0.880216000 H3 H 0.418189840 0.472260440 0.805974980 H4 H 0.516260200 0.663585640 0.902850410 H5 H 0.106235700 0.509749950 1.076313680 H6 H 0.504233550 0.843876710 1.054324270 #END data_7.139185_C6O2H6_84x84_14_25604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3261 _cell_length_b 10.0205 _cell_length_c 12.0233 _cell_angle_alpha 90.0 _cell_angle_beta 152.6196 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307609130 0.032988080 0.149871680 C2 C 0.385233650 0.138391370 0.309428610 C3 C 0.475436390 0.220029970 0.371558210 C4 C 0.488541580 0.195843490 0.276608850 C5 C 0.408710190 0.090911570 0.115167240 C6 C 0.318021210 0.008288180 0.051191790 O1 O 0.423294060 0.072557890 0.023660460 O2 O 0.558029620 0.322954970 0.532129460 H1 H 0.559945830 0.258271820 0.327541840 H2 H 0.255600210 -0.072873120 -0.075735880 H3 H 0.237609340 -0.030639770 0.101286290 H4 H 0.376775070 0.156735430 0.386072630 H5 H 0.402803410 -0.019516550 -0.022527390 H6 H 0.529422870 0.335536940 0.567798230 C7 C 0.807574720 0.032915740 0.649848090 C8 C 0.885092820 0.138393230 0.809232380 C9 C 0.975359690 0.219987440 0.871464160 C10 C 0.988618160 0.195690800 0.776757630 C11 C 0.908744700 0.090786610 0.615253680 C12 C 0.818060600 0.008165560 0.551283330 O3 O 0.923170070 0.072536270 0.523493300 O4 O 1.057952090 0.322914980 1.032035160 H7 H 1.060039910 0.258105130 0.827718840 H8 H 0.755645850 -0.073002350 0.424366920 H9 H 0.737559420 -0.030699610 0.601239920 H10 H 0.876542010 0.156801360 0.885732640 H11 H 0.902733600 -0.019549840 0.477384540 H12 H 1.029245380 0.335555530 1.067533870 #END data_7.154495_C6O2H6_85x85_14_51947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1321 _cell_length_b 5.553 _cell_length_c 19.7277 _cell_angle_alpha 90.0 _cell_angle_beta 88.434 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335953920 0.768071580 0.993970010 C2 C 0.429065760 0.796068270 0.941644910 C3 C 0.420099270 0.995420130 0.898791670 C4 C 0.319269710 1.163502690 0.908346350 C5 C 0.226387910 1.131956430 0.961073360 C6 C 0.234100960 0.933912380 1.004265410 O1 O 0.130309830 1.303887030 0.968340770 O2 O 0.513326220 1.017490770 0.847812180 H1 H 0.312043230 1.320995110 0.876153520 H2 H 0.161239210 0.909130260 1.044987010 H3 H 0.342120760 0.613659700 1.027331350 H4 H 0.507998600 0.667592430 0.932972760 H5 H 0.089160750 1.283996660 1.012549320 H6 H 0.484789170 1.140208540 0.817010440 C7 C 0.137623320 0.787972840 0.220424180 C8 C 0.253188960 0.675299600 0.239340920 C9 C 0.289888070 0.459006790 0.207874310 C10 C 0.211476460 0.357378270 0.158535320 C11 C 0.095167870 0.472399890 0.140540110 C12 C 0.057619650 0.688950180 0.171256190 O3 O 0.021814020 0.362661720 0.092321940 O4 O 0.405182280 0.354853820 0.226974340 H7 H 0.238402390 0.189415390 0.133736920 H8 H -0.032739780 0.778389940 0.157069760 H9 H 0.108774440 0.956224360 0.244399410 H10 H 0.316042930 0.750973610 0.277344230 H11 H -0.053397390 0.463217240 0.083925430 H12 H 0.420933180 0.215514230 0.198855240 #END data_7.200790_C6O2H6_OPLS_112_14_1113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6398 _cell_length_b 4.4331 _cell_length_c 10.5702 _cell_angle_alpha 90.0 _cell_angle_beta 97.4705 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724490310 0.261907840 0.515304110 C2 C 0.833595160 0.388545670 0.546565240 C3 C 0.851002690 0.596025020 0.646677550 C4 C 0.759392590 0.683053680 0.711239230 C5 C 0.649728180 0.559506500 0.676239740 C6 C 0.631703070 0.346330460 0.578605730 O1 O 0.562910150 0.652525250 0.743138390 O2 O 0.961051360 0.701283150 0.680472270 H1 H 0.771879900 0.840329660 0.790396430 H2 H 0.546300670 0.250150260 0.551911470 H3 H 0.710716600 0.097645760 0.438900790 H4 H 0.906092340 0.325618720 0.497668060 H5 H 0.503808580 0.499299140 0.733848000 H6 H 0.958152090 0.880933940 0.731095530 #END data_7.219685_C6O2H6_84x84_19_3284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.7882 _cell_length_b 5.595 _cell_length_c 11.4327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.487804320 0.098763600 0.572899920 C2 C 0.546567080 0.063022390 0.656826260 C3 C 0.593724570 -0.142596920 0.650866910 C4 C 0.581811500 -0.310583410 0.562791960 C5 C 0.522940590 -0.271256440 0.479253500 C6 C 0.475339770 -0.066418400 0.483865080 O1 O 0.515168260 -0.438313020 0.392761580 O2 O 0.651656560 -0.191157430 0.731389580 H1 H 0.618858100 -0.468469590 0.558200900 H2 H 0.429262610 -0.037411870 0.418858510 H3 H 0.451037200 0.257736810 0.577053780 H4 H 0.555572450 0.192044750 0.726420380 H5 H 0.480363540 -0.373452020 0.333857780 H6 H 0.659738540 -0.050244050 0.778216460 C7 C 0.754558010 0.896552270 0.425888110 C8 C 0.768939540 0.708255750 0.349354000 C9 C 0.723156540 0.689009070 0.247617880 C10 C 0.663942880 0.855667150 0.222917240 C11 C 0.650186080 1.042370080 0.300821660 C12 C 0.695519990 1.064449110 0.402859170 O3 O 0.590629470 1.198392780 0.273223210 O4 O 0.735230640 0.512447250 0.167160240 H7 H 0.628540430 0.839272410 0.144286710 H8 H 0.684727040 1.210973540 0.462949260 H9 H 0.789954970 0.912771740 0.504759680 H10 H 0.815460220 0.578933810 0.367577090 H11 H 0.582431000 1.307938580 0.336968850 H12 H 0.771864500 0.396722730 0.198515500 #END data_7.258035_C6O2H6_84x84_14_46910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6132 _cell_length_b 11.7744 _cell_length_c 11.3971 _cell_angle_alpha 90.0 _cell_angle_beta 123.0167 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658717300 0.577780660 0.526884930 C2 C 0.596571490 0.683075620 0.531879580 C3 C 0.504272190 0.746446610 0.408839760 C4 C 0.474133900 0.704792720 0.282678050 C5 C 0.539646450 0.600100610 0.280154130 C6 C 0.631622500 0.535429010 0.402163320 O1 O 0.510966800 0.564843260 0.154564950 O2 O 0.437981650 0.849950280 0.405751280 H1 H 0.402107510 0.753998640 0.187707720 H2 H 0.682334170 0.453876590 0.399479050 H3 H 0.730044120 0.528173470 0.621873470 H4 H 0.618888030 0.715638880 0.629792680 H5 H 0.542041990 0.486127690 0.162826640 H6 H 0.469890750 0.867190050 0.499856030 C7 C 0.841325340 0.577691690 0.973100480 C8 C 0.903776270 0.682877330 0.968166600 C9 C 0.995955210 0.746291390 1.091185880 C10 C 1.025978780 0.704675240 1.217325370 C11 C 0.960311640 0.600037480 1.219814210 C12 C 0.868254310 0.535398630 1.097790300 O3 O 0.988880770 0.564817400 1.345381980 O4 O 1.062104640 0.849843970 1.094252230 H7 H 1.097946460 0.753901390 1.312286060 H8 H 0.817335190 0.453922890 1.100433580 H9 H 0.769969230 0.528096300 0.878107100 H10 H 0.881580770 0.715401080 0.870278680 H11 H 0.958001050 0.486064880 1.337187810 H12 H 1.029926730 0.867240950 1.000115920 #END data_7.266490_C6O2H6_85x85_2_74222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.4509 _cell_length_b 11.6287 _cell_length_c 10.3953 _cell_angle_alpha 91.9329 _cell_angle_beta 46.599 _cell_angle_gamma 67.7617 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882966770 0.959949190 0.827939060 C2 C 0.774827970 0.936776310 0.991550510 C3 C 0.600567590 1.047016310 1.165290080 C4 C 0.538696890 1.177877140 1.173754380 C5 C 0.651896380 1.198815640 1.007248170 C6 C 0.824287990 1.090021780 0.833234110 O1 O 0.582881430 1.329603170 1.024548080 O2 O 0.492602790 1.021245210 1.324620080 H1 H 0.400736240 1.264922890 1.308120930 H2 H 0.912667450 1.106597750 0.703823080 H3 H 1.017396200 0.875046640 0.692889920 H4 H 0.820029150 0.836098730 0.988685470 H5 H 0.620551190 1.336284990 0.916964290 H6 H 0.401711300 1.101722540 1.426755030 C7 C 0.128935520 0.543112340 0.715305820 C8 C 0.125841950 0.428225910 0.679379280 C9 C 0.273048890 0.311517670 0.681430730 C10 C 0.415532410 0.311352290 0.722873550 C11 C 0.417207660 0.427565970 0.757876460 C12 C 0.273309020 0.544412860 0.754717290 O3 O 0.567329920 0.420094590 0.792633390 O4 O 0.269909560 0.199542220 0.642090750 H7 H 0.530495800 0.221652000 0.725192030 H8 H 0.275978730 0.634496110 0.781172100 H9 H 0.016207010 0.633841840 0.713250650 H10 H 0.014544370 0.426174870 0.648567440 H11 H 0.518496080 0.511981400 0.836658700 H12 H 0.343425620 0.134082440 0.673069630 #END data_7.354790_C6O2H6_OPLS_101_29_2092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.3288 _cell_length_b 4.9309 _cell_length_c 5.3538 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309428190 0.890964460 0.985063450 C2 C 0.335868640 1.096417290 1.127576920 C3 C 0.400471200 1.140892210 1.112984630 C4 C 0.437649440 0.984576560 0.954856940 C5 C 0.410360470 0.776797070 0.815506260 C6 C 0.345969610 0.729485260 0.828641640 O1 O 0.449657560 0.623304940 0.671949000 O2 O 0.425053960 1.343569480 1.257006990 H1 H 0.487855500 1.016318990 0.941429200 H2 H 0.324890640 0.567547650 0.720187150 H3 H 0.259363470 0.855151420 0.995525320 H4 H 0.307919160 1.222461930 1.249878680 H5 H 0.425017840 0.509158550 0.564115110 H6 H 0.467883890 1.370429220 1.205784110 #END data_7.355680_C6O2H6_OPLS_101_4_823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.3757 _cell_length_b 4.8562 _cell_length_c 11.4236 _cell_angle_alpha 90.0 _cell_angle_beta 114.2739 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779228840 0.525706240 0.379457990 C2 C 0.565433730 0.711684430 0.327431130 C3 C 0.491841320 0.804351520 0.201850200 C4 C 0.633350100 0.715705850 0.130472240 C5 C 0.844854290 0.525674180 0.183566950 C6 C 0.920147310 0.430638730 0.308781270 O1 O 0.966925520 0.435609070 0.106711550 O2 O 0.274488250 0.980987930 0.151371030 H1 H 0.579243280 0.787275010 0.033150660 H2 H 1.084562890 0.282572790 0.349855580 H3 H 0.836388080 0.451164560 0.476509680 H4 H 0.451142000 0.782705910 0.380507850 H5 H 1.105985590 0.304508080 0.154524300 H6 H 0.194468320 0.955293050 0.059716150 #END data_7.391880_C6O2H6_OPLS_112_14_2943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.7292 _cell_length_b 4.5524 _cell_length_c 21.2493 _cell_angle_alpha 90.0 _cell_angle_beta 85.6999 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837609540 0.879055630 0.938969470 C2 C 1.045022020 0.758984230 0.912519600 C3 C 1.116700940 0.824045370 0.849758110 C4 C 0.984735040 1.011517770 0.814678350 C5 C 0.773776360 1.123839210 0.841553720 C6 C 0.699872240 1.060796160 0.904130240 O1 O 0.644015320 1.288894160 0.803363380 O2 O 1.320165630 0.699345100 0.824940840 H1 H 1.038215050 1.065207420 0.765988640 H2 H 0.535632130 1.148365610 0.924886300 H3 H 0.780676990 0.829054930 0.987578230 H4 H 1.151590080 0.614836440 0.938956670 H5 H 0.523559330 1.390961780 0.828689140 H6 H 1.341930660 0.757496910 0.781323270 #END data_7.485305_C6O2H6_85x85_19_30758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.8667 _cell_length_b 9.2572 _cell_length_c 5.3759 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704334720 0.592171430 0.056826980 C2 C 0.660094430 0.538819600 -0.103997830 C3 C 0.642827330 0.621872310 -0.309284790 C4 C 0.668992920 0.756910050 -0.350656960 C5 C 0.713001370 0.809262760 -0.185987970 C6 C 0.731091130 0.726995920 0.018602580 O1 O 0.736674470 0.943101950 -0.234712380 O2 O 0.599463780 0.565812370 -0.465229690 H1 H 0.655998210 0.822668380 -0.508996670 H2 H 0.765583220 0.767654880 0.145674340 H3 H 0.718070050 0.528273660 0.216238860 H4 H 0.638683380 0.434825600 -0.074971820 H5 H 0.759909670 0.972147250 -0.091035800 H6 H 0.582066470 0.643995440 -0.559745410 C7 C 0.113765950 0.404795480 0.862588680 C8 C 0.085621100 0.537487490 0.826055930 C9 C 0.048018820 0.556229360 0.618318930 C10 C 0.036221040 0.441318320 0.458085420 C11 C 0.063420090 0.307490200 0.502226010 C12 C 0.102898860 0.288722020 0.703449230 O3 O 0.049616490 0.198253520 0.340236020 O4 O 0.025693690 0.691591410 0.575336310 H7 H 0.006698550 0.453705310 0.297379030 H8 H 0.124883460 0.185235680 0.734744420 H9 H 0.144137550 0.390419890 1.019961870 H10 H 0.093976820 0.628377940 0.947902970 H11 H 0.065977740 0.110537260 0.409783180 H12 H -0.002330860 0.688471870 0.437359620 #END data_7.546440_C6O2H6_OPLS_85_4_259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.7898 _cell_length_b 5.3957 _cell_length_c 4.9099 _cell_angle_alpha 90.0 _cell_angle_beta 80.2199 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377570960 0.800424770 0.008667880 C2 C 0.325920690 0.938403670 -0.182762850 C3 C 0.198901010 0.906454530 -0.199514610 C4 C 0.125806610 0.735443240 -0.030529880 C5 C 0.178800860 0.601720000 0.164005330 C6 C 0.305376980 0.631961080 0.183523640 O1 O 0.100558800 0.447360170 0.334156540 O2 O 0.150752780 1.046867100 -0.388353070 H1 H 0.027061020 0.708605150 -0.040591900 H2 H 0.346342950 0.527744270 0.335058020 H3 H 0.475974130 0.824379240 0.023080720 H4 H 0.381027450 1.070521950 -0.318340890 H5 H 0.149714090 0.347853070 0.438826750 H6 H 0.066224370 0.990706730 -0.390653120 #END data_7.731660_C6O2H6_OPLS_85_14_2971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.3621 _cell_length_b 4.8656 _cell_length_c 22.9267 _cell_angle_alpha 90.0 _cell_angle_beta 67.6383 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224499260 0.679677200 0.439319450 C2 C 0.441517970 0.502843020 0.412543740 C3 C 0.518483620 0.429557570 0.349191410 C4 C 0.378524420 0.529888810 0.313489830 C5 C 0.162954070 0.709793820 0.340974370 C6 C 0.083837460 0.784958180 0.404193860 O1 O 0.039672490 0.808986650 0.303010070 O2 O 0.736948400 0.259666320 0.323658390 H1 H 0.435431170 0.473785220 0.264343190 H2 H -0.083971700 0.924902980 0.425471010 H3 H 0.164325040 0.738723450 0.488355130 H4 H 0.554826600 0.423372370 0.439087750 H5 H -0.096775470 0.938746620 0.326690890 H6 H 0.812455310 0.291435150 0.278850870 #END data_7.747510_C6O2H6_84x85_19_20056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.8175 _cell_length_b 9.3248 _cell_length_c 5.3433 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202654890 0.092541250 0.037668760 C2 C 0.158783230 0.043121090 -0.130281310 C3 C 0.142708230 0.128977160 -0.334514500 C4 C 0.170298410 0.261997000 -0.370387370 C5 C 0.214116640 0.309675950 -0.200340710 C6 C 0.230677700 0.225178310 0.004946100 O1 O 0.239227460 0.441913770 -0.242116130 O2 O 0.098547290 0.089389860 -0.502165210 H1 H 0.157241620 0.328530270 -0.527398680 H2 H 0.265040870 0.262695660 0.136291100 H3 H 0.215222170 0.026603710 0.196595670 H4 H 0.136785690 -0.059981170 -0.102206510 H5 H 0.260782220 0.469321040 -0.092349910 H6 H 0.087618710 -0.008765480 -0.468620490 C7 C 0.110205620 0.566243160 0.123900890 C8 C 0.104893840 0.690024810 0.266503980 C9 C 0.066460040 0.689130860 0.475728410 C10 C 0.034675950 0.565344900 0.542443370 C11 C 0.041691780 0.441079150 0.400129660 C12 C 0.079087650 0.441033330 0.188442550 O3 O 0.011648750 0.320861410 0.481260020 O4 O 0.060968530 0.813885670 0.607360640 H7 H 0.005441170 0.562181140 0.706520920 H8 H 0.083771100 0.344716270 0.076208870 H9 H 0.139465000 0.566556590 -0.040003920 H10 H 0.128968500 0.787610800 0.218261470 H11 H 0.030475910 0.239361970 0.401809090 H12 H 0.034226470 0.798261270 0.748026750 #END data_7.774380_C6O2H6_88x88_7_9832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 5.7002 _cell_length_b 10.076 _cell_length_c 11.1952 _cell_angle_alpha 90.0 _cell_angle_beta 55.4617 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457528620 0.218016180 0.961740280 C2 C 0.309485050 0.110634460 1.051905010 C3 C 0.125055080 0.039606960 1.031483650 C4 C 0.094932920 0.073795900 0.919987140 C5 C 0.246566870 0.181452530 0.830233820 C6 C 0.429172880 0.254311200 0.850694940 O1 O 0.219700180 0.221196540 0.722010970 O2 O -0.024818820 -0.062789120 1.124627390 H1 H -0.051713760 0.018952350 0.905655250 H2 H 0.543755410 0.337632750 0.780136450 H3 H 0.599921960 0.274089020 0.977720550 H4 H 0.331236730 0.081563330 1.138200190 H5 H 0.089922300 0.163582810 0.717833800 H6 H -0.090740980 -0.120571750 1.081049860 C7 C 0.651913600 0.277921490 0.260064880 C8 C 0.789979250 0.387859630 0.172442940 C9 C 0.975500020 0.460171740 0.191185480 C10 C 1.019247360 0.423306250 0.297348670 C11 C 0.877055970 0.313086900 0.384818130 C12 C 0.692759900 0.239467410 0.366395580 O3 O 0.922094980 0.270080840 0.486395880 O4 O 1.111821570 0.566030450 0.101626370 H7 H 1.167684950 0.478635560 0.309983850 H8 H 0.585904280 0.154080120 0.434972700 H9 H 0.508358160 0.221143980 0.245510150 H10 H 0.759273620 0.418277220 0.089529250 H11 H 1.008103420 0.342811150 0.504144000 H12 H 1.232166730 0.607702870 0.125472890 #END data_7.775790_C6O2H6_84x85_5_71 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.5436 _cell_length_b 4.8258 _cell_length_c 14.7651 _cell_angle_alpha 90.0 _cell_angle_beta 133.4526 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168217990 0.572691820 0.456490600 C2 C 0.134186920 0.774565780 0.481690700 C3 C 0.065617640 0.948038560 0.385174340 C4 C 0.029592080 0.913525490 0.264497400 C5 C 0.065929220 0.714740210 0.241627690 C6 C 0.134951780 0.540860030 0.337274280 O1 O 0.033391900 0.705583970 0.124060600 O2 O 0.028087250 1.147834490 0.403106610 H1 H -0.023586700 1.048058530 0.190193070 H2 H 0.162984130 0.386225130 0.318898530 H3 H 0.221571040 0.438119530 0.530963730 H4 H 0.160326290 0.797674350 0.574847940 H5 H 0.055847290 0.540864270 0.116610140 H6 H 0.070162610 1.185493710 0.491272770 C7 C 0.218255220 0.778681340 0.883303080 C8 C 0.301479830 0.816727420 0.922639320 C9 C 0.324840770 0.652854870 0.870678250 C10 C 0.267102240 0.446907510 0.784329370 C11 C 0.183753360 0.411935780 0.745782140 C12 C 0.158833920 0.577359560 0.795225080 O3 O 0.128288840 0.214320400 0.656915900 O4 O 0.405859050 0.702448990 0.907849570 H7 H 0.284321660 0.318105830 0.743201900 H8 H 0.093640120 0.551059220 0.764285590 H9 H 0.199323580 0.906608440 0.922403370 H10 H 0.348137010 0.972359280 0.990956960 H11 H 0.081592600 0.179411570 0.655790040 H12 H 0.423930030 0.537753980 0.893203870 #END data_7.776375_C6O2H6_85x85_33_7420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.0862 _cell_length_b 13.0694 _cell_length_c 4.5534 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174708160 0.495852690 0.003363750 C2 C 0.201217650 0.577675910 0.162745060 C3 C 0.258282770 0.561349970 0.349274540 C4 C 0.287275500 0.464107570 0.379129230 C5 C 0.261095300 0.383421570 0.211391000 C6 C 0.204119340 0.398506860 0.024532980 O1 O 0.294975450 0.291599000 0.234119020 O2 O 0.283253980 0.643618830 0.501675020 H1 H 0.331621860 0.450161490 0.522603830 H2 H 0.183789790 0.335591110 -0.105455460 H3 H 0.130450170 0.507916440 -0.141672780 H4 H 0.179089210 0.653659420 0.146022900 H5 H 0.267076210 0.240652580 0.135904780 H6 H 0.319491090 0.620169280 0.632467520 C7 C 0.981412730 0.684534350 0.110153090 C8 C 0.931563670 0.746953430 -0.020727600 C9 C 0.931894070 0.851619340 0.042228160 C10 C 0.980588620 0.892390810 0.237621390 C11 C 1.030881250 0.828675890 0.363953830 C12 C 1.031366770 0.724135060 0.302384060 O3 O 1.079402100 0.874072320 0.541702090 O4 O 0.882871410 0.911157810 -0.094187700 H7 H 0.981716410 0.973482930 0.288113310 H8 H 1.070508880 0.674721580 0.401064330 H9 H 0.981619790 0.603342160 0.061780170 H10 H 0.892869810 0.717028670 -0.171606940 H11 H 1.109998590 0.822088830 0.619001770 H12 H 0.888336360 0.979947560 -0.021946810 #END data_7.805435_C6O2H6_85x85_19_21519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.7827 _cell_length_b 9.5852 _cell_length_c 5.1702 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202322030 0.080067560 0.988383760 C2 C 0.234246150 0.205285510 0.977451260 C3 C 0.219477600 0.310870230 1.153015200 C4 C 0.175117730 0.289086310 1.342733660 C5 C 0.143352320 0.162831760 1.350141780 C6 C 0.156892500 0.057254110 1.173404580 O1 O 0.098125640 0.150218570 1.532002530 O2 O 0.249990340 0.435054780 1.130399370 H1 H 0.162967350 0.370217460 1.479667120 H2 H 0.131889360 -0.040603150 1.178785250 H3 H 0.213146390 -0.001931530 0.851461330 H4 H 0.269494830 0.224187080 0.834267860 H5 H 0.084191400 0.054898450 1.530700610 H6 H 0.245203030 0.484513590 1.291251370 C7 C 0.611675830 0.891746920 0.107254880 C8 C 0.600526120 0.763432420 0.222341540 C9 C 0.560898890 0.756992870 0.434623240 C10 C 0.533529730 0.877562920 0.531045440 C11 C 0.546186290 1.005913530 0.415711310 C12 C 0.585014260 1.013747030 0.201701630 O3 O 0.519782250 1.121252460 0.524715580 O4 O 0.549884530 0.628743480 0.539197530 H7 H 0.503199400 0.874517280 0.697303450 H8 H 0.594298930 1.113523200 0.110662100 H9 H 0.641986110 0.897453770 -0.058633720 H10 H 0.621081430 0.668230240 0.150715750 H11 H 0.538390700 1.201869710 0.446008430 H12 H 0.522377910 0.638815470 0.683702990 #END data_7.826895_C6O2H6_85x85_4_12396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.1972 _cell_length_b 20.5782 _cell_length_c 4.9757 _cell_angle_alpha 90.0 _cell_angle_beta 27.2987 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147302880 0.168120520 0.078590910 C2 C 0.118717250 0.223716530 -0.019482120 C3 C 0.288865030 0.234027450 -0.574655150 C4 C 0.487930620 0.189941980 -1.026816280 C5 C 0.510929340 0.133847740 -0.917449270 C6 C 0.341766700 0.122745440 -0.364729340 O1 O 0.701729930 0.090639440 -1.370094780 O2 O 0.253925260 0.288967970 -0.654966860 H1 H 0.622166780 0.197285050 -1.460776720 H2 H 0.359564240 0.078925110 -0.280534600 H3 H 0.015714590 0.159757720 0.508465800 H4 H -0.032119420 0.259112500 0.322291670 H5 H 0.731808160 0.062883720 -1.277569930 H6 H 0.404455510 0.293912190 -1.069559120 C7 C 0.647064970 0.445788720 0.832441630 C8 C 0.618169870 0.390245340 1.045722520 C9 C 0.788505700 0.379885690 0.919823030 C10 C 0.987736980 0.423935530 0.575355920 C11 C 1.010780840 0.480028630 0.373926190 C12 C 0.841687100 0.491130100 0.497577520 O3 O 1.201542150 0.523242690 0.063628050 O4 O 0.753867840 0.324877140 1.138924480 H7 H 1.122077760 0.416563710 0.472127840 H8 H 0.859625640 0.534930070 0.341815780 H9 H 0.515493400 0.454157060 0.928807170 H10 H 0.467228400 0.354873250 1.307498430 H11 H 1.231790950 0.550962190 -0.149608220 H12 H 0.904513180 0.319930370 0.951084120 #END data_7.851450_C6O2H6_84x88_14_16658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.2343 _cell_length_b 4.7495 _cell_length_c 26.3541 _cell_angle_alpha 90.0 _cell_angle_beta 26.9129 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015531930 0.305737280 0.060137840 C2 C 0.137737270 0.489406650 -0.027102580 C3 C 0.187614930 0.658138300 -0.019339110 C4 C 0.113382730 0.649088920 0.075725570 C5 C -0.009885430 0.466429060 0.162779890 C6 C -0.059473040 0.292675270 0.155478520 O1 O -0.077104050 0.461391300 0.253466090 O2 O 0.309653040 0.837585370 -0.103221460 H1 H 0.153180370 0.778730320 0.080902440 H2 H -0.155575620 0.150569970 0.223593390 H3 H -0.022694340 0.172382650 0.054131460 H4 H 0.195119190 0.499256840 -0.100948230 H5 H -0.140346030 0.295186420 0.295777120 H6 H 0.359483590 0.797112000 -0.167437790 C7 C 0.605537480 0.711903930 0.842327630 C8 C 0.621378840 0.550935360 0.788255380 C9 C 0.507340180 0.356011440 0.850367990 C10 C 0.380516570 0.320617980 0.964682980 C11 C 0.366441550 0.485403650 1.017470060 C12 C 0.479334990 0.681871760 0.956376570 O3 O 0.239758010 0.471814640 1.130444900 O4 O 0.524732760 0.204656870 0.795331920 H7 H 0.290688290 0.171462760 1.013178750 H8 H 0.465799950 0.807749390 0.999102470 H9 H 0.693645060 0.864305930 0.794461600 H10 H 0.718914830 0.574159870 0.699689920 H11 H 0.182618450 0.303849320 1.159831530 H12 H 0.438283320 0.079799350 0.848141610 #END data_7.864545_C6O2H6_84x88_14_34157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.8558 _cell_length_b 5.1238 _cell_length_c 17.1592 _cell_angle_alpha 90.0 _cell_angle_beta 34.9608 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751513220 0.722807120 0.840576860 C2 C 0.675374650 0.560437780 0.953657580 C3 C 0.708996470 0.354254880 0.965958520 C4 C 0.817190060 0.310993890 0.866375410 C5 C 0.892223320 0.476235380 0.754217550 C6 C 0.859932910 0.683078470 0.740285200 O1 O 0.997422160 0.429267740 0.660820850 O2 O 0.638603300 0.187090360 1.074267990 H1 H 0.842669590 0.152594540 0.877069170 H2 H 0.918822350 0.810178850 0.652153310 H3 H 0.725948450 0.882790560 0.830411980 H4 H 0.590949800 0.592758280 1.031350620 H5 H 1.036314550 0.580700720 0.602916840 H6 H 0.567794190 0.246951210 1.135599150 C7 C 0.633245900 0.220306710 0.811832030 C8 C 0.574685060 0.032150980 0.833163380 C9 C 0.628518520 -0.145797750 0.729669810 C10 C 0.739706120 -0.139356930 0.608166220 C11 C 0.797081950 0.049372350 0.589400920 C12 C 0.744024400 0.231137260 0.691186730 O3 O 0.905558450 0.071514100 0.469768220 O4 O 0.568436630 -0.320204590 0.751090680 H7 H 0.781295700 -0.275938700 0.526920970 H8 H 0.790071070 0.376897900 0.673961000 H9 H 0.591643840 0.360779860 0.891426590 H10 H 0.488503010 0.023305460 0.926551830 H11 H 0.933100460 -0.086479770 0.418288540 H12 H 0.615754360 -0.432621980 0.672942650 #END data_7.864700_C6O2H6_OPLS_101_18_1775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 5.1608 _cell_length_b 21.731 _cell_length_c 5.0979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249957970 0.561610670 0.940023690 C2 C 0.396731510 0.588535080 1.137204080 C3 C 0.398888200 0.652615490 1.159941940 C4 C 0.253365450 0.688922990 0.989716780 C5 C 0.109134080 0.661068520 0.791171220 C6 C 0.105565930 0.597167990 0.765633320 O1 O -0.022965240 0.699212190 0.625373290 O2 O 0.545850220 0.677627490 1.355826610 H1 H 0.252844060 0.738708700 1.004688590 H2 H -0.006546460 0.575649660 0.610756120 H3 H 0.247314740 0.511938550 0.921200010 H4 H 0.509349770 0.561332570 1.273552380 H5 H -0.140021540 0.675113520 0.520287200 H6 H 0.500740680 0.720486680 1.370366530 #END data_7.888595_C6O2H6_84x84_14_6471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6217 _cell_length_b 5.3012 _cell_length_c 28.6379 _cell_angle_alpha 90.0 _cell_angle_beta 45.2322 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057926060 0.782270720 0.783033830 C2 C -0.113849430 0.690641290 0.832819700 C3 C -0.141544080 0.467504170 0.865044110 C4 C 0.000281420 0.339934310 0.848246260 C5 C 0.171282570 0.434615500 0.798314940 C6 C 0.201378640 0.656760700 0.765349920 O1 O 0.305837310 0.299657200 0.782993840 O2 O -0.305747930 0.361955280 0.912795520 H1 H -0.021872540 0.166642600 0.873094950 H2 H 0.334967450 0.729643040 0.726496530 H3 H 0.080335770 0.954498530 0.757669720 H4 H -0.224860580 0.788815420 0.845985090 H5 H 0.417217870 0.372536230 0.744568610 H6 H -0.391414990 0.475521910 0.921792960 C7 C 0.811521690 0.763917780 0.019776200 C8 C 0.781616370 0.811922410 0.074682480 C9 C 0.676054470 1.017609770 0.114924730 C10 C 0.605152230 1.176393430 0.099513250 C11 C 0.635927880 1.124763020 0.044529600 C12 C 0.739720150 0.918306380 0.004132030 O3 O 0.559543260 1.282577650 0.032560530 O4 O 0.636865690 1.071918450 0.170608240 H7 H 0.524595300 1.336291070 0.130573660 H8 H 0.762052930 0.878192680 -0.038374060 H9 H 0.892202040 0.603672730 -0.011331790 H10 H 0.837189280 0.689475420 0.086766150 H11 H 0.615183680 1.256899750 -0.011836590 H12 H 0.694542550 0.949830540 0.175243480 #END data_7.943550_C6O2H6_OPLS_85_14_3521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.7659 _cell_length_b 4.5195 _cell_length_c 22.328 _cell_angle_alpha 90.0 _cell_angle_beta 71.913 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379364310 0.288964780 0.938557090 C2 C 0.212156970 0.407756780 0.911939310 C3 C 0.233616350 0.339355250 0.849411910 C4 C 0.416646170 0.149706070 0.814749480 C5 C 0.587193390 0.039524050 0.841708010 C6 C 0.568081710 0.105671430 0.904078920 O1 O 0.773649080 -0.125785690 0.803753850 O2 O 0.067919740 0.462828320 0.824424110 H1 H 0.435466680 0.093528850 0.766237740 H2 H 0.701012270 0.019623480 0.924918800 H3 H 0.364120110 0.341508500 0.986990300 H4 H 0.067109620 0.553454320 0.938065740 H5 H 0.857104310 -0.225189950 0.829209180 H6 H 0.112489290 0.406516870 0.780722810 #END data_8.014150_C6O2H6_OPLS_101_19_213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.2092 _cell_length_b 12.1529 _cell_length_c 8.5308 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865290310 0.864144920 0.117909220 C2 C 0.918748710 0.756385530 0.161551070 C3 C 0.763329140 0.705432190 0.273268490 C4 C 0.559708790 0.762019890 0.341896490 C5 C 0.514424880 0.871295640 0.300762500 C6 C 0.665369920 0.922709220 0.187170260 O1 O 0.318613580 0.924515960 0.376490220 O2 O 0.814996030 0.597860660 0.310833920 H1 H 0.435049440 0.722737350 0.426849330 H2 H 0.629284140 1.007736320 0.155336740 H3 H 0.983997430 0.904087140 0.030461280 H4 H 1.076125310 0.710643560 0.110541540 H5 H 0.266289690 0.985481260 0.311898970 H6 H 0.774799010 0.587552520 0.419974620 #END data_8.044020_C6O2H6_OPLS_111_19_1140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.016 _cell_length_b 20.6658 _cell_length_c 5.1418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147547280 0.373775560 0.903011650 C2 C 0.329611030 0.424491120 0.911627340 C3 C 0.523982160 0.425034630 1.106420460 C4 C 0.532045130 0.376304340 1.293131530 C5 C 0.351817340 0.325234220 1.278251540 C6 C 0.156774200 0.323849510 1.084191530 O1 O 0.377686410 0.276551020 1.457321480 O2 O 0.702010610 0.474890260 1.132508930 H1 H 0.681250950 0.377320580 1.444951990 H2 H 0.017373480 0.283812350 1.073305170 H3 H -0.003578460 0.373084600 0.752417730 H4 H 0.320017660 0.463494730 0.770753650 H5 H 0.208484180 0.254675810 1.466762500 H6 H 0.714947500 0.495808820 0.965663290 #END data_8.051160_C6O2H6_OPLS_101_96_3389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,3/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,1/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,1/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,3/4-z _cell_length_a 7.4338 _cell_length_b 7.4338 _cell_length_c 20.8604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649873370 0.268946110 0.886311900 C2 C 0.583582050 0.259596880 0.948591520 C3 C 0.704342730 0.262362150 0.999929920 C4 C 0.888869910 0.273301960 0.989009370 C5 C 0.952322740 0.287338370 0.926478760 C6 C 0.833421590 0.283490210 0.874571190 O1 O 1.134282200 0.306421470 0.918292360 O2 O 0.648827720 0.255144850 1.062297220 H1 H 0.981903140 0.274095290 1.028874340 H2 H 0.883980710 0.294985730 0.825974520 H3 H 0.556769190 0.266526870 0.846346050 H4 H 0.439956490 0.250999000 0.957330650 H5 H 1.163460310 0.260953800 0.876349960 H6 H 0.522036450 0.228854240 1.062788160 #END data_8.094380_C6O2H6_OPLS_85_92_3116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 5.1265 _cell_length_b 5.1265 _cell_length_c 42.9429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715417160 0.933706400 0.220309710 C2 C 0.905786790 0.777938500 0.206797460 C3 C 0.913871510 0.755550520 0.174383420 C4 C 0.734380900 0.887983810 0.155874850 C5 C 0.543714890 1.042605540 0.169874940 C6 C 0.533300100 1.066932500 0.202204060 O1 O 0.371604590 1.165467860 0.150516870 O2 O 1.105540940 0.602892760 0.161788120 H1 H 0.737840600 0.872316970 0.130693860 H2 H 0.384688090 1.187267400 0.213027050 H3 H 0.708397920 0.952697950 0.245430480 H4 H 1.048992720 0.674988290 0.220629180 H5 H 0.269279070 1.286493440 0.162532100 H6 H 1.118250200 0.644884200 0.139987590 #END data_8.242950_C6O2H6_OPLS_105_14_233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.564 _cell_length_b 6.9832 _cell_length_c 13.2911 _cell_angle_alpha 90.0 _cell_angle_beta 59.1268 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189373810 0.835896320 0.042064900 C2 C 0.092598960 0.909599960 0.154595080 C3 C -0.151612560 0.894250540 0.232203320 C4 C -0.297666420 0.811640480 0.196706210 C5 C -0.197771900 0.739116200 0.083292870 C6 C 0.046606290 0.750941860 0.005243700 O1 O -0.348693920 0.655061300 0.054286850 O2 O -0.242169330 0.963233580 0.343914470 H1 H -0.487187270 0.797679280 0.256630440 H2 H 0.124005680 0.693709190 -0.082819040 H3 H 0.378980000 0.846180550 -0.018623660 H4 H 0.201236510 0.976985770 0.184078570 H5 H -0.259852340 0.621861090 -0.027584200 H6 H -0.394259680 1.020789610 0.369417460 #END data_8.302200_C6O2H6_OPLS_85_33_881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 8.0288 _cell_length_b 12.6924 _cell_length_c 5.3614 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874816660 0.879883720 0.113285120 C2 C 0.842570290 0.986943960 0.087741930 C3 C 0.737276780 1.036041340 0.258979250 C4 C 0.662154480 0.978541530 0.449442050 C5 C 0.691618720 0.870586550 0.467674800 C6 C 0.799431620 0.820806930 0.300819360 O1 O 0.611170060 0.817249910 0.654067050 O2 O 0.712112650 1.142886890 0.236740570 H1 H 0.582354970 1.016403210 0.585572110 H2 H 0.822601430 0.736824000 0.316026350 H3 H 0.957639190 0.841211680 -0.017456950 H4 H 0.898385100 1.033510070 -0.059154650 H5 H 0.665293350 0.749930310 0.671126140 H6 H 0.595153610 1.156195050 0.260306230 #END data_8.326970_C6O2H6_OPLS_101_14_1984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.4808 _cell_length_b 4.7434 _cell_length_c 26.4938 _cell_angle_alpha 90.0 _cell_angle_beta 126.4939 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972807170 0.817671190 0.560415190 C2 C 1.224659380 0.643481590 0.587004760 C3 C 1.387607060 0.572939070 0.650477060 C4 C 1.297891430 0.673540240 0.686507750 C5 C 1.047241770 0.851997190 0.659259890 C6 C 0.881911990 0.923857410 0.595889320 O1 O 0.978316750 0.954007300 0.697614300 O2 O 1.637865270 0.404574040 0.675673860 H1 H 1.421749330 0.619758290 0.735774650 H2 H 0.686726770 1.062391420 0.574769540 H3 H 0.845733640 0.874263530 0.511255240 H4 H 1.300122850 0.563584590 0.560162140 H5 H 0.808684820 1.080733190 0.673669630 H6 H 1.768910690 0.437426330 0.720268540 #END data_8.328310_C6O2H6_OPLS_105_19_1927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.7145 _cell_length_b 10.3723 _cell_length_c 4.4493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003909450 0.733053440 0.769042370 C2 C 0.107666270 0.701218380 0.900367340 C3 C 0.111344920 0.600987180 1.109848340 C4 C 0.011959050 0.536178370 1.192027170 C5 C -0.091823180 0.571355160 1.062521500 C6 C -0.096484440 0.669590240 0.848746020 O1 O -0.186751910 0.504103750 1.150775670 O2 O 0.215620220 0.567982290 1.223304620 H1 H 0.013620470 0.456859380 1.350722580 H2 H -0.177432730 0.696640560 0.748570020 H3 H 0.000615530 0.809879280 0.604178980 H4 H 0.185983760 0.750340080 0.841271150 H5 H -0.242936970 0.512741870 0.994173140 H6 H 0.205567070 0.515811200 1.400217760 #END data_8.358990_C6O2H6_84x85_15_80414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2742 _cell_length_b 5.3843 _cell_length_c 25.524 _cell_angle_alpha 90.0 _cell_angle_beta 144.6944 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085910430 0.272716600 0.214384320 C2 C 0.090290840 0.312075430 0.271975870 C3 C 0.132764470 0.521870670 0.327833620 C4 C 0.168500090 0.692456710 0.324515480 C5 C 0.163522280 0.650018510 0.266445210 C6 C 0.122104870 0.439753470 0.210890370 O1 O 0.201885330 0.819376960 0.267809850 O2 O 0.137992390 0.574094460 0.384824520 H1 H 0.201208990 0.854421390 0.367888280 H2 H 0.118432540 0.407432520 0.165786480 H3 H 0.053404210 0.109968090 0.171170920 H4 H 0.061044380 0.182575040 0.273555810 H5 H 0.194349430 0.762828500 0.225753680 H6 H 0.129461140 0.420005780 0.395790440 C7 C 0.066857260 0.214126340 0.993539780 C8 C 0.098668320 0.043822870 1.057066670 C9 C 0.145891720 -0.157792570 1.079860880 C10 C 0.161211730 -0.186795110 1.039817490 C11 C 0.127377430 -0.016355980 0.974891420 C12 C 0.080394860 0.186298410 0.951698920 O3 O 0.142129350 -0.058807660 0.935630180 O4 O 0.177232690 -0.319617120 1.143528620 H7 H 0.198232210 -0.341170920 1.057188620 H8 H 0.053968030 0.318158210 0.900974580 H9 H 0.030397270 0.371339770 0.975746380 H10 H 0.088316600 0.063528730 1.089733320 H11 H 0.134151110 0.096682140 0.910704860 H12 H 0.212714510 -0.438957210 1.156902880 #END data_8.363945_C6O2H6_85x85_14_14037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.0702 _cell_length_b 25.2685 _cell_length_c 8.6646 _cell_angle_alpha 90.0 _cell_angle_beta 91.548 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107845670 0.667667480 0.693470510 C2 C 0.293703250 0.703262490 0.751718580 C3 C 0.474883510 0.686236020 0.865587020 C4 C 0.471528840 0.634174170 0.918272370 C5 C 0.279778900 0.599285270 0.860658470 C6 C 0.097852680 0.615688750 0.746870290 O1 O 0.276967390 0.549618200 0.923164960 O2 O 0.653034400 0.722417110 0.921349380 H1 H 0.611014570 0.620329620 1.006384090 H2 H -0.051036080 0.588475560 0.702120370 H3 H -0.033594450 0.680595380 0.605339110 H4 H 0.301119180 0.743840420 0.712266800 H5 H 0.146150570 0.529279740 0.866546680 H6 H 0.751859920 0.707209270 1.006758020 C7 C 0.588278470 0.589526150 0.436409220 C8 C 0.744217040 0.548897480 0.381340800 C9 C 0.937303240 0.560769440 0.274612820 C10 C 0.982211530 0.612949980 0.230489230 C11 C 0.820948100 0.653109310 0.285205320 C12 C 0.623927200 0.641736380 0.389475220 O3 O 0.859864350 0.702856740 0.227811250 O4 O 1.075882360 0.519485060 0.215522630 H7 H 1.132300760 0.622918120 0.148494800 H8 H 0.497325990 0.673009610 0.430703640 H9 H 0.435620870 0.580486710 0.517520640 H10 H 0.715118470 0.508146860 0.415207140 H11 H 0.779629060 0.728038720 0.295423290 H12 H 1.202990700 0.533351530 0.145544520 #END data_8.365560_C6O2H6_OPLS_101_33_120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.9575 _cell_length_b 5.7943 _cell_length_c 4.5406 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185703590 0.133763870 0.517331950 C2 C 0.159726600 -0.069589640 0.625714310 C3 C 0.099022850 -0.136619270 0.531453200 C4 C 0.065922700 -0.005331700 0.324797850 C5 C 0.092022100 0.201738220 0.224803070 C6 C 0.152446600 0.271483330 0.317871150 O1 O 0.054901520 0.332748250 0.042589600 O2 O 0.074071480 -0.334156370 0.648772080 H1 H 0.018909250 -0.055456000 0.248097600 H2 H 0.172550290 0.432885680 0.240186950 H3 H 0.232604950 0.187531680 0.590821640 H4 H 0.184713240 -0.175487210 0.784487240 H5 H 0.080645200 0.449022090 -0.051103880 H6 H 0.030625030 -0.347092170 0.581786620 #END data_8.371740_C6O2H6_OPLS_112_4_2048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 5.4577 _cell_length_b 4.2549 _cell_length_c 21.2459 _cell_angle_alpha 90.0 _cell_angle_beta 32.6891 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836762410 0.043774220 0.714679480 C2 C 0.436969660 0.156814640 0.827279020 C3 C 0.152925060 0.345601030 0.852113530 C4 C 0.276390250 0.429034250 0.764354560 C5 C 0.686630950 0.322543400 0.650994160 C6 C 0.967591260 0.126388990 0.625580770 O1 O 0.794651890 0.414957370 0.567625110 O2 O -0.253491280 0.434148660 0.965491320 H1 H 0.056478950 0.571196610 0.782517090 H2 H 1.285720580 0.043301470 0.537282810 H3 H 1.055348420 -0.106849340 0.695216910 H4 H 0.333698710 0.095904120 0.896925840 H5 H 0.984759310 0.254286710 0.508583550 H6 H -0.366031960 0.612157180 0.966610880 #END data_8.470885_C6O2H6_85x85_14_62480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8211 _cell_length_b 4.6553 _cell_length_c 19.8875 _cell_angle_alpha 90.0 _cell_angle_beta 37.4012 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312117880 0.718340800 0.125610280 C2 C 0.220389660 0.546287100 0.185410100 C3 C 0.218964480 0.378742210 0.128234470 C4 C 0.308666860 0.381966240 0.012984200 C5 C 0.400507680 0.554351870 -0.045689120 C6 C 0.402783450 0.724221560 0.010252740 O1 O 0.485933010 0.550412260 -0.158822020 O2 O 0.126388160 0.217191170 0.189749210 H1 H 0.308357350 0.255725900 -0.032603420 H2 H 0.474489630 0.857461410 -0.035616990 H3 H 0.313628830 0.849705600 0.169393560 H4 H 0.149701610 0.539977530 0.274928780 H5 H 0.531102510 0.716266510 -0.185106700 H6 H 0.138422620 0.101725930 0.140734160 C7 C 0.105909030 0.170041120 0.462266330 C8 C 0.217563640 0.149346970 0.357162870 C9 C 0.285203800 -0.038787030 0.339951130 C10 C 0.240739270 -0.209709900 0.425930540 C11 C 0.128138670 -0.187848880 0.530741690 C12 C 0.059972140 0.002652420 0.549658280 O3 O 0.089777070 -0.356443420 0.612388270 O4 O 0.395536980 -0.044600530 0.236782420 H7 H 0.292317170 -0.355302490 0.414020160 H8 H -0.027515000 0.020094280 0.631381040 H9 H 0.053099440 0.317386070 0.476546170 H10 H 0.254018980 0.278083350 0.288753480 H11 H 0.012439610 -0.311562430 0.680082950 H12 H 0.429303040 -0.211753880 0.229879640 #END data_8.555270_C6O2H6_84x84_14_53801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1418 _cell_length_b 10.5241 _cell_length_c 10.8357 _cell_angle_alpha 90.0 _cell_angle_beta 69.7997 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.719142660 0.545081290 0.845732050 C2 C 0.838972900 0.516222060 0.739173200 C3 C 0.956632840 0.595096400 0.711227460 C4 C 0.953603130 0.702184610 0.787452190 C5 C 0.832605000 0.729716260 0.893654980 C6 C 0.714459820 0.651255480 0.923594000 O1 O 0.835977400 0.834866320 0.966403960 O2 O 1.076411030 0.574428120 0.605703400 H1 H 1.044896500 0.762951490 0.765016020 H2 H 0.620485150 0.673079620 1.006539880 H3 H 0.627664300 0.484212030 0.868170710 H4 H 0.841234690 0.434232720 0.677823770 H5 H 0.745811220 0.842751160 1.035063300 H6 H 1.078016740 0.486715710 0.580078440 C7 C 0.778951180 0.458928130 0.149678480 C8 C 0.661373400 0.485237110 0.259447840 C9 C 0.545331150 0.404049840 0.290480920 C10 C 0.549243410 0.295380700 0.216147210 C11 C 0.667845320 0.270556570 0.106575110 C12 C 0.783709110 0.352135810 0.072646300 O3 O 0.663583060 0.165953410 0.033439680 O4 O 0.425492100 0.425418590 0.395905620 H7 H 0.459202680 0.232837700 0.240879660 H8 H 0.875560090 0.332683620 -0.013252980 H9 H 0.868692600 0.522196530 0.124214630 H10 H 0.658718380 0.568382050 0.319437750 H11 H 0.753745510 0.157062850 -0.035010880 H12 H 0.427364150 0.513017730 0.420863370 #END data_8.576470_C6O2H6_84x88_19_11682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.5327 _cell_length_b 17.6016 _cell_length_c 5.0394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.507405690 0.344117680 0.225419170 C2 C 0.582267650 0.378920970 0.061992700 C3 C 0.547036500 0.426345800 -0.142611310 C4 C 0.438509320 0.438204660 -0.184250260 C5 C 0.364739580 0.402748040 -0.019088700 C6 C 0.398665590 0.355397240 0.187097340 O1 O 0.259102000 0.417091110 -0.065926950 O2 O 0.616151060 0.462921030 -0.309027430 H1 H 0.411764480 0.475376670 -0.341694850 H2 H 0.340783690 0.327679090 0.314634510 H3 H 0.534229290 0.307437000 0.384718070 H4 H 0.666952700 0.369682200 0.093058750 H5 H 0.220547550 0.397471890 0.084506830 H6 H 0.687310200 0.451525010 -0.248986600 C7 C 0.898070810 0.301766920 0.299935520 C8 C 0.836423740 0.337880470 0.491601850 C9 C 0.885156550 0.389690720 0.662277370 C10 C 0.994787460 0.403000800 0.646519210 C11 C 1.055548530 0.365146840 0.455609310 C12 C 1.007317710 0.314509330 0.279984390 O3 O 1.162374880 0.378431270 0.425678320 O4 O 0.821431520 0.427694640 0.837695030 H7 H 1.032256330 0.444203650 0.777543920 H8 H 1.055803170 0.286400840 0.131974200 H9 H 0.860263850 0.262241090 0.164452600 H10 H 0.751375490 0.328396610 0.507575530 H11 H 1.187790790 0.405180710 0.579802050 H12 H 0.865709240 0.459178630 0.948416260 #END data_8.591010_C6O2H6_OPLS_105_14_333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.1665 _cell_length_b 6.7188 _cell_length_c 14.2275 _cell_angle_alpha 90.0 _cell_angle_beta 18.0718 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848950570 0.645603240 0.554585650 C2 C 0.955460940 0.724070560 0.505155660 C3 C 1.197890880 0.766907480 0.209035950 C4 C 1.330667120 0.733722060 -0.033242980 C5 C 1.221667760 0.651618950 0.020137910 C6 C 0.979603850 0.608251530 0.314739430 O1 O 1.362644970 0.614717090 -0.227418380 O2 O 1.297028410 0.846941860 0.168001480 H1 H 1.518916480 0.766580740 -0.264383220 H2 H 0.895831810 0.544045790 0.354864920 H3 H 0.660672850 0.612765180 0.783984750 H4 H 0.855519220 0.754422470 0.689795090 H5 H 1.266866400 0.617232470 -0.167129070 H6 H 1.435952010 0.920962070 -0.018702120 #END data_8.593490_C6O2H6_85x85_9_33846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.6202 _cell_length_b 14.3559 _cell_length_c 9.2569 _cell_angle_alpha 90.0 _cell_angle_beta 141.9866 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499042240 1.173382240 0.432012480 C2 C 0.538543080 1.147097170 0.338052650 C3 C 0.693147720 1.115698870 0.488960790 C4 C 0.804885920 1.108972830 0.729284070 C5 C 0.762311860 1.134539320 0.820084000 C6 C 0.609202910 1.167334750 0.672075880 O1 O 0.876767340 1.125825100 1.056950270 O2 O 0.729739520 1.093978500 0.391717460 H1 H 0.925139860 1.084403840 0.848633020 H2 H 0.576693300 1.187816260 0.743298300 H3 H 0.379878610 1.198686850 0.316401420 H4 H 0.454022950 1.151819680 0.152105790 H5 H 0.830404380 1.143949400 1.094098890 H6 H 0.839510750 1.074611480 0.514585510 C7 C 0.311563610 0.947312280 0.216901990 C8 C 0.313467060 0.852518060 0.189603200 C9 C 0.223035950 0.792649740 0.171076380 C10 C 0.133019360 0.827319480 0.181123370 C11 C 0.131902350 0.922837150 0.207337740 C12 C 0.221567680 0.983477780 0.226037610 O3 O 0.039070980 0.952753980 0.211626120 O4 O 0.228426340 0.699679200 0.145998820 H7 H 0.061604740 0.781781510 0.165766270 H8 H 0.220645580 1.057730580 0.246759110 H9 H 0.381736340 0.994176960 0.232058210 H10 H 0.383606650 0.823673840 0.183636630 H11 H 0.053212430 1.018787750 0.240519970 H12 H 0.189620030 0.665158850 0.182912440 #END data_8.608760_C6O2H6_88x88_14_58760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1839 _cell_length_b 5.7861 _cell_length_c 20.5023 _cell_angle_alpha 90.0 _cell_angle_beta 91.6679 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133382480 0.778888310 0.777589310 C2 C 0.246473790 0.639800100 0.756839730 C3 C 0.271268230 0.427769380 0.787548690 C4 C 0.183949500 0.357008680 0.838441460 C5 C 0.071241780 0.499629260 0.858672180 C6 C 0.045184670 0.711607900 0.828267330 O1 O -0.021759720 0.432337700 0.906103770 O2 O 0.382793970 0.294598860 0.765845670 H1 H 0.201383940 0.189319740 0.861285940 H2 H -0.043055400 0.818842920 0.844647920 H3 H 0.113783840 0.943845510 0.753877990 H4 H 0.315762010 0.691378340 0.717616320 H5 H 0.026002560 0.315453250 0.932391950 H6 H 0.392994920 0.161663000 0.793826860 C7 C 0.642535050 0.252646170 0.984291990 C8 C 0.551051240 0.204568570 0.930751000 C9 C 0.570675300 -0.000728720 0.896515600 C10 C 0.682295480 -0.153128920 0.915007160 C11 C 0.774785020 -0.099279360 0.968081820 C12 C 0.754726800 0.103683690 1.003367030 O3 O 0.886457210 -0.241785760 0.987755970 O4 O 0.475775110 -0.047376880 0.845680390 H7 H 0.696390110 -0.313893960 0.888446020 H8 H 0.827073660 0.141165400 1.044597100 H9 H 0.626908350 0.411074480 1.011410780 H10 H 0.463956690 0.320168320 0.915504180 H11 H 0.889710280 -0.367286670 0.956996770 H12 H 0.510504830 -0.179509610 0.822238210 #END data_8.620115_C6O2H6_85x85_33_28648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.3246 _cell_length_b 21.76 _cell_length_c 4.3436 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145431330 0.000861320 0.774385450 C2 C 0.211591530 -0.047672410 0.889363810 C3 C 0.329059320 -0.053984100 0.795932060 C4 C 0.378828890 -0.012476670 0.589289300 C5 C 0.311971310 0.037021220 0.483136930 C6 C 0.194324980 0.043629110 0.572300130 O1 O 0.368281250 0.078586610 0.299223260 O2 O 0.391651370 -0.102374980 0.912711010 H1 H 0.470070000 -0.016485210 0.516036300 H2 H 0.142245440 0.081903040 0.487569660 H3 H 0.054181250 0.005970870 0.845098400 H4 H 0.174835030 -0.080686520 1.049037740 H5 H 0.316104220 0.112441010 0.256672510 H6 H 0.472534940 -0.097253380 0.849232370 C7 C 0.010452300 0.835243430 0.535502490 C8 C -0.075106070 0.809048150 0.348195790 C9 C -0.068057160 0.746350020 0.280637620 C10 C 0.023289810 0.710674940 0.399556530 C11 C 0.107462540 0.737637210 0.591146210 C12 C 0.101987510 0.800220830 0.659044300 O3 O 0.192999480 0.699908600 0.708369270 O4 O -0.152753250 0.722327510 0.092440140 H7 H 0.029854730 0.661948920 0.349858140 H8 H 0.167752520 0.821157800 0.807389990 H9 H 0.005865320 0.883878120 0.587913330 H10 H -0.146566290 0.835826840 0.251652600 H11 H 0.246099670 0.725577600 0.824386050 H12 H -0.135770810 0.679603460 0.055877990 #END data_8.673350_C6O2H6_OPLS_105_96_1043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,3/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,1/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,1/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,3/4-z _cell_length_a 5.1401 _cell_length_b 5.1401 _cell_length_c 42.9374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204979980 0.491574240 0.281033720 C2 C 0.032335660 0.664533210 0.294801670 C3 C 0.059737590 0.721709060 0.326437790 C4 C 0.258282010 0.608911010 0.343887260 C5 C 0.429466120 0.435008270 0.329681510 C6 C 0.404028280 0.375400710 0.298129940 O1 O 0.617308140 0.327525340 0.348111740 O2 O -0.117262360 0.887992630 0.339538470 H1 H 0.282487640 0.652202260 0.368433430 H2 H 0.537296340 0.239850770 0.287147510 H3 H 0.184087770 0.444950310 0.256546550 H4 H -0.124819960 0.753279060 0.281840680 H5 H 0.712188630 0.199487370 0.336348420 H6 H -0.116364930 0.857786280 0.361666260 #END data_8.679610_C6O2H6_OPLS_106_61_4365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.2346 _cell_length_b 12.3265 _cell_length_c 7.5295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013391910 0.636759820 0.744411300 C2 C 0.085568580 0.702673330 0.640127390 C3 C 0.179413330 0.655832430 0.546300720 C4 C 0.197577770 0.543886090 0.551389640 C5 C 0.122443370 0.478804740 0.653655020 C6 C 0.030300450 0.525016410 0.751767870 O1 O 0.141906730 0.369704410 0.672429500 O2 O 0.253736500 0.723570590 0.454488020 H1 H 0.272909690 0.508002900 0.482527620 H2 H -0.025740900 0.473034200 0.831836150 H3 H -0.058640680 0.673014310 0.819543390 H4 H 0.072767590 0.789562200 0.633103360 H5 H 0.179657570 0.341940290 0.567109300 H6 H 0.295596100 0.682184470 0.365917720 #END data_8.681820_C6O2H6_OPLS_85_4_1789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.6677 _cell_length_b 4.4913 _cell_length_c 5.81 _cell_angle_alpha 90.0 _cell_angle_beta 96.6063 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872124810 0.530607410 0.203444100 C2 C 0.820712260 0.419126710 -0.009547830 C3 C 0.698299360 0.502862860 -0.097115880 C4 C 0.630283290 0.702013840 0.024119620 C5 C 0.682267550 0.805565120 0.240564050 C6 C 0.804136340 0.722973420 0.330728500 O1 O 0.607140690 0.981105310 0.359235130 O2 O 0.649318620 0.383127260 -0.304295470 H1 H 0.535413670 0.770498710 -0.041850730 H2 H 0.844186010 0.803314570 0.499384740 H3 H 0.966760990 0.465362060 0.273019950 H4 H 0.872034160 0.266124000 -0.107893970 H5 H 0.658043380 1.076790020 0.485517510 H6 H 0.562835920 0.447046350 -0.334603580 #END data_8.690395_C6O2H6_84x88_14_60837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8667 _cell_length_b 8.0876 _cell_length_c 17.4615 _cell_angle_alpha 90.0 _cell_angle_beta 27.1999 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256650620 0.084746450 0.517687950 C2 C 0.198446980 -0.030955940 0.620773420 C3 C 0.198076040 -0.198392270 0.601318380 C4 C 0.253488880 -0.248940390 0.481469460 C5 C 0.303630620 -0.130798860 0.384919960 C6 C 0.308456040 0.036834590 0.400208590 O1 O 0.345206100 -0.185472120 0.277226640 O2 O 0.150928060 -0.319414240 0.692225670 H1 H 0.254056930 -0.378713890 0.466019460 H2 H 0.348548400 0.127967350 0.323799490 H3 H 0.259092670 0.214510420 0.531027570 H4 H 0.156644990 0.007757980 0.713249590 H5 H 0.430434320 -0.112180860 0.182345740 H6 H 0.120395460 -0.268192020 0.766353430 C7 C 0.361066730 0.382155690 0.200419730 C8 C 0.189863260 0.377366420 0.372668220 C9 C 0.075758410 0.265180350 0.437105510 C10 C 0.131145500 0.162707430 0.330002490 C11 C 0.302793060 0.170983600 0.157427270 C12 C 0.419043490 0.280753310 0.091639110 O3 O 0.363617240 0.073919830 0.047061670 O4 O -0.089893220 0.257723630 0.607489580 H7 H 0.041652010 0.074762450 0.381288700 H8 H 0.551695820 0.284412320 -0.042465350 H9 H 0.450810040 0.468107920 0.149734310 H10 H 0.143529320 0.456430750 0.458068750 H11 H 0.274251980 -0.002616180 0.108863170 H12 H -0.165442720 0.215191320 0.633200890 #END data_8.691240_C6O2H6_OPLS_111_144_2292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x-y,1/3+z 3 -x+y,-x,2/3+z _cell_length_a 6.7132 _cell_length_b 6.7132 _cell_length_c 10.4222 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373367310 0.957885730 0.735254620 C2 C 0.226410510 1.029553810 0.783814070 C3 C -0.003368340 0.865849660 0.807504310 C4 C -0.084121210 0.633546460 0.784249840 C5 C 0.067248400 0.564305680 0.739785550 C6 C 0.296588400 0.726267000 0.713402660 O1 O -0.017889710 0.333236570 0.723793930 O2 O -0.157201370 0.924140800 0.855110620 H1 H -0.262399250 0.507632650 0.802096740 H2 H 0.413334630 0.670820950 0.678604040 H3 H 0.551285240 1.084348410 0.715797330 H4 H 0.288736190 1.210127510 0.802901350 H5 H 0.070832740 0.310265980 0.659034020 H6 H -0.094138570 1.086935030 0.843101890 #END data_8.698325_C6O2H6_85x85_19_16487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 18.2862 _cell_length_b 5.593 _cell_length_c 10.9494 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215217370 0.526037200 0.343356180 C2 C 0.250035530 0.595223700 0.450320510 C3 C 0.229114140 0.808851900 0.506503810 C4 C 0.173115900 0.947801420 0.457592870 C5 C 0.137702230 0.872775390 0.351488720 C6 C 0.158863750 0.662079450 0.293183060 O1 O 0.082458860 1.014648020 0.308912560 O2 O 0.266291650 0.876013720 0.609131920 H1 H 0.156561600 1.114653600 0.499769130 H2 H 0.131466340 0.604721530 0.210313660 H3 H 0.231537160 0.361591210 0.298658370 H4 H 0.293489950 0.490143460 0.490493050 H5 H 0.065800040 0.949776290 0.232374580 H6 H 0.238648240 0.996384770 0.651729370 C7 C 0.444133100 0.463025660 0.315408350 C8 C 0.396906880 0.300023300 0.261463730 C9 C 0.380401630 0.088343750 0.323452310 C10 C 0.410541930 0.042076020 0.437847290 C11 C 0.457463890 0.208893920 0.490988880 C12 C 0.474713210 0.420398180 0.429977730 O3 O 0.485164010 0.153702520 0.603464860 O4 O 0.334542950 -0.069398790 0.266991080 H7 H 0.398639190 -0.121912070 0.486835430 H8 H 0.511169400 0.549976370 0.471569030 H9 H 0.457346660 0.627280500 0.267760480 H10 H 0.372835920 0.331644550 0.172666540 H11 H 0.522416500 0.269159520 0.622982010 H12 H 0.326622850 -0.203197950 0.320699760 #END data_8.703765_C6O2H6_85x85_14_730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.265 _cell_length_b 19.2492 _cell_length_c 10.5295 _cell_angle_alpha 90.0 _cell_angle_beta 90.6665 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283583020 0.069415310 0.542652630 C2 C 0.437071300 0.122831940 0.499432440 C3 C 0.652765590 0.141138430 0.570466470 C4 C 0.716974590 0.105021800 0.680861720 C5 C 0.564377060 0.050155700 0.720773730 C6 C 0.345103100 0.032417450 0.652578320 O1 O 0.641102340 0.015481840 0.827742620 O2 O 0.790963010 0.196559000 0.529294460 H1 H 0.884005830 0.118464610 0.736888970 H2 H 0.225251810 -0.009813170 0.684531190 H3 H 0.113927560 0.055603490 0.489120530 H4 H 0.390967120 0.151810640 0.414205660 H5 H 0.516886490 -0.019755550 0.845790160 H6 H 0.938955630 0.201664380 0.583033420 C7 C 0.938346200 0.700520260 0.265684140 C8 C 1.111565270 0.648551080 0.295968460 C9 C 1.081437110 0.611282730 0.408640680 C10 C 0.883676540 0.626781630 0.490626500 C11 C 0.714904330 0.680219270 0.459989700 C12 C 0.740073540 0.717136330 0.346803600 O3 O 0.528154420 0.693838670 0.545273710 O4 O 1.250550220 0.559027440 0.433761830 H7 H 0.856700500 0.597947510 0.577894420 H8 H 0.607859490 0.758490320 0.323012950 H9 H 0.959345810 0.729351450 0.178022320 H10 H 1.267520100 0.635654190 0.234267260 H11 H 0.411152200 0.727304490 0.510159850 H12 H 1.246660920 0.548602160 0.523122950 #END data_8.708090_C6O2H6_OPLS_105_15_1620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4432 _cell_length_b 7.1621 _cell_length_c 14.2103 _cell_angle_alpha 90.0 _cell_angle_beta 120.6698 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440164880 1.349577090 0.580097080 C2 C 0.334096380 1.461083070 0.531113520 C3 C 0.263724740 1.471309490 0.417032050 C4 C 0.299388520 1.371244430 0.353315880 C5 C 0.405294320 1.258049530 0.403947390 C6 C 0.476774340 1.247091940 0.517763010 O1 O 0.434509530 1.160514690 0.337170360 O2 O 0.161522560 1.585705190 0.371535440 H1 H 0.246120770 1.378265350 0.264700530 H2 H 0.559013150 1.158696280 0.556853030 H3 H 0.495572800 1.341779250 0.668559420 H4 H 0.305220900 1.541817910 0.578774790 H5 H 0.521112820 1.124934180 0.379280160 H6 H 0.135426690 1.604823860 0.295770870 #END data_8.722480_C6O2H6_OPLS_85_96_3627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,3/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,1/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,1/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,3/4-z _cell_length_a 5.1769 _cell_length_b 5.1769 _cell_length_c 42.3863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283158790 0.888897500 0.530962720 C2 C 0.150432160 0.683480710 0.544378590 C3 C 0.200943780 0.617620990 0.575752750 C4 C 0.384915750 0.752917320 0.593121810 C5 C 0.510335510 0.963882910 0.579546930 C6 C 0.462669010 1.031378010 0.548223050 O1 O 0.672177120 1.101772010 0.598588590 O2 O 0.066439260 0.414976400 0.588253760 H1 H 0.426246710 0.704574660 0.617504450 H2 H 0.560995400 1.195126090 0.537696870 H3 H 0.245202580 0.940966550 0.506635120 H4 H 0.008747720 0.573566210 0.531272360 H5 H 0.768034760 1.224065090 0.586127020 H6 H 0.123385910 0.391878010 0.609696170 #END data_8.801550_C6O2H6_84x85_29_14827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.2228 _cell_length_b 5.1603 _cell_length_c 9.847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470417530 0.980736620 0.600751900 C2 C 0.523507320 0.826449380 0.583281750 C3 C 0.532440030 0.613544450 0.668891520 C4 C 0.490264520 0.561407940 0.773369650 C5 C 0.437697820 0.719919180 0.790606120 C6 C 0.427339980 0.930006260 0.703962080 O1 O 0.396807510 0.656325200 0.892558180 O2 O 0.584724990 0.457092680 0.657790380 H1 H 0.497542080 0.396061760 0.839032520 H2 H 0.386330340 1.052800140 0.717725600 H3 H 0.462799330 1.144941680 0.534133040 H4 H 0.557713750 0.869418290 0.504693900 H5 H 0.358485760 0.752710970 0.879021800 H6 H 0.591599360 0.427934490 0.562374160 C7 C 0.658679160 0.645907990 0.953357960 C8 C 0.690390600 0.497039090 1.048779550 C9 C 0.752768170 0.559167150 1.080584860 C10 C 0.782429150 0.769146510 1.018895000 C11 C 0.749990550 0.914897060 0.922243950 C12 C 0.687764240 0.854937000 0.889240470 O3 O 0.782337320 1.112522660 0.861748840 O4 O 0.782640810 0.407625040 1.174150450 H7 H 0.830866050 0.819332310 1.042138150 H8 H 0.662620500 0.968699270 0.814079540 H9 H 0.610312300 0.598873830 0.928086370 H10 H 0.668264680 0.334198450 1.098915680 H11 H 0.754030410 1.202511370 0.801657480 H12 H 0.822924510 0.483254250 1.195281730 #END data_8.830440_C6O2H6_OPLS_105_5_1103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 33.9826 _cell_length_b 4.5204 _cell_length_c 5.7819 _cell_angle_alpha 90.0 _cell_angle_beta 39.3165 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065377470 1.045575860 0.452028720 C2 C 0.091760980 1.164381230 0.133695120 C3 C 0.152701980 1.087461110 -0.200851140 C4 C 0.186092440 0.890597930 -0.215267130 C5 C 0.159499910 0.781059820 0.108230340 C6 C 0.098644390 0.854907030 0.444108720 O1 O 0.196333850 0.608482590 0.077775330 O2 O 0.177359130 1.209293720 -0.508753340 H1 H 0.233358940 0.827781140 -0.472594180 H2 H 0.078055130 0.769006540 0.695233340 H3 H 0.018136000 1.104255590 0.712456030 H4 H 0.066593460 1.315709610 0.137555410 H5 H 0.171286460 0.511194260 0.306620520 H6 H 0.220147300 1.148520650 -0.712825680 #END data_8.836730_C6O2H6_85x85_61_12744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.8524 _cell_length_b 14.1548 _cell_length_c 7.2709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278316640 0.126040670 0.954514390 C2 C 0.249286550 0.133486340 1.123681560 C3 C 0.186668000 0.114322180 1.134886630 C4 C 0.153589990 0.089936530 0.978200230 C5 C 0.183465500 0.083457740 0.809169850 C6 C 0.246091920 0.101277960 0.796256110 O1 O 0.148606940 0.059170160 0.660373090 O2 O 0.159773390 0.120302970 1.304222970 H1 H 0.104933570 0.075171230 0.984423800 H2 H 0.269285480 0.095534310 0.664808270 H3 H 0.326941320 0.140281480 0.944914260 H4 H 0.273852910 0.152893370 1.247212030 H5 H 0.172530010 0.069465320 0.551030590 H6 H 0.116105250 0.118710390 1.286796950 C7 C 0.408074410 0.283639930 0.172046590 C8 C 0.436856800 0.368912260 0.209285680 C9 C 0.498174100 0.368253810 0.263952640 C10 C 0.530080770 0.283455420 0.279333090 C11 C 0.500743870 0.198613440 0.237555090 C12 C 0.439366510 0.198077970 0.184943000 O3 O 0.535023140 0.118022440 0.249182270 O4 O 0.524665700 0.453225410 0.303802820 H7 H 0.577677510 0.281712240 0.321511710 H8 H 0.416537890 0.131961970 0.153396340 H9 H 0.360424800 0.283523980 0.130716670 H10 H 0.413029560 0.435691680 0.198892400 H11 H 0.508310930 0.065654860 0.222694350 H12 H 0.567215890 0.442073890 0.330517870 #END data_8.878110_C6O2H6_OPLS_105_15_2147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0307 _cell_length_b 4.3118 _cell_length_c 20.3697 _cell_angle_alpha 90.0 _cell_angle_beta 144.4256 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312552360 0.597844920 0.126171260 C2 C 0.391493630 0.764830870 0.226025100 C3 C 0.368199350 0.934142250 0.262189180 C4 C 0.266409920 0.947344230 0.196404730 C5 C 0.188397160 0.774580780 0.097071100 C6 C 0.210799710 0.600327900 0.060834700 O1 O 0.092227650 0.775266640 0.041411600 O2 O 0.448858090 1.080443630 0.363989740 H1 H 0.247192480 1.076161750 0.223606020 H2 H 0.150063750 0.465537000 -0.016312480 H3 H 0.330256400 0.462945230 0.098257130 H4 H 0.470968940 0.760909340 0.278066320 H5 H 0.046569560 0.645429830 -0.024303220 H6 H 0.422287000 1.194250340 0.377672350 #END data_8.910360_C6O2H6_OPLS_106_78_4122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,3/4+z 3 -x,-y,1/2+z 4 +y,-x,1/4+z _cell_length_a 5.3328 _cell_length_b 5.3328 _cell_length_c 18.6852 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372915600 0.870075680 0.214341040 C2 C 0.187861270 0.875769470 0.161907730 C3 C 0.003802720 0.690159320 0.161835460 C4 C 0.004817280 0.502450370 0.213903800 C5 C 0.188761780 0.503490410 0.267059030 C6 C 0.375683760 0.686199270 0.267136730 O1 O 0.196202730 0.324421990 0.319524330 O2 O -0.171634010 0.695890060 0.108358940 H1 H -0.138627500 0.357570330 0.213510730 H2 H 0.517608660 0.681959280 0.308491960 H3 H 0.517642600 1.012756420 0.214229520 H4 H 0.185075780 1.017657860 0.120531420 H5 H 0.034126080 0.245152640 0.321148920 H6 H -0.249098470 0.533038930 0.106160560 #END data_8.930530_C6O2H6_84x84_4_12860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 25.0381 _cell_length_b 4.3737 _cell_length_c 11.1991 _cell_angle_alpha 90.0 _cell_angle_beta 26.53 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383894170 0.228307080 0.185652750 C2 C 0.427040330 0.195911920 -0.016480590 C3 C 0.370725010 0.353444190 0.003297200 C4 C 0.272799100 0.541229540 0.222082070 C5 C 0.228843330 0.564004030 0.425871700 C6 C 0.284837300 0.410231470 0.407938600 O1 O 0.128969360 0.740073510 0.642826220 O2 O 0.408032370 0.331162460 -0.187288520 H1 H 0.230001330 0.664406180 0.235668560 H2 H 0.249850260 0.428724710 0.567951470 H3 H 0.427496240 0.107336420 0.170792970 H4 H 0.503226980 0.049604050 -0.187154700 H5 H 0.130302860 0.813044960 0.721237420 H6 H 0.483541840 0.225382610 -0.337793350 C7 C 0.046499990 0.477251800 0.290926740 C8 C 0.162398030 0.445779570 0.102532410 C9 C 0.255408820 0.603644490 -0.139580420 C10 C 0.232545960 0.791192430 -0.191733870 C11 C 0.116631790 0.813089130 -0.004096040 C12 C 0.022422400 0.658797700 0.240040510 O3 O 0.099483940 0.988821340 -0.069676170 O4 O 0.371484970 0.581719150 -0.334318120 H7 H 0.304661060 0.914731800 -0.378575520 H8 H -0.067623140 0.676517160 0.384899850 H9 H -0.025951800 0.355865050 0.479229740 H10 H 0.180637080 0.299647610 0.142197300 H11 H 0.018744690 1.064891480 0.093819920 H12 H 0.370748560 0.476888730 -0.257237420 #END data_8.960045_C6O2H6_84x84_14_41492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1186 _cell_length_b 5.4643 _cell_length_c 33.1011 _cell_angle_alpha 90.0 _cell_angle_beta 39.0905 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299342790 0.484376070 0.804552020 C2 C 0.256432840 0.362946820 0.850715810 C3 C 0.146211930 0.141924910 0.875632080 C4 C 0.077752030 0.045646470 0.855254510 C5 C 0.122123740 0.169822050 0.809017330 C6 C 0.233263200 0.390329910 0.783326550 O1 O 0.054677240 0.065055020 0.789921440 O2 O 0.096406260 0.014310920 0.921635830 H1 H -0.007133180 -0.125629820 0.874648910 H2 H 0.267204470 0.486345970 0.747341790 H3 H 0.385119580 0.655491580 0.784936440 H4 H 0.307244830 0.438444410 0.867346530 H5 H 0.103752630 0.160805750 0.755786070 H6 H 0.174873260 0.082390550 0.925167550 C7 C 0.396139470 0.668065080 0.987183510 C8 C 0.580293490 0.746923280 0.925162580 C9 C 0.657455210 0.618553130 0.873485630 C10 C 0.552482960 0.413515450 0.883770550 C11 C 0.366383100 0.340016730 0.946193450 C12 C 0.287545450 0.465780920 0.998402010 O3 O 0.265314650 0.143197820 0.953713130 O4 O 0.836503890 0.686731790 0.811333760 H7 H 0.613265200 0.314448900 0.843599830 H8 H 0.142303480 0.407686500 1.046949550 H9 H 0.335684450 0.766707260 1.027427840 H10 H 0.662828320 0.906473000 0.916880870 H11 H 0.159728500 0.090771940 0.997652320 H12 H 0.897859580 0.819947900 0.811693700 #END data_8.993980_C6O2H6_85x85_19_30927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.5826 _cell_length_b 18.3008 _cell_length_c 4.9266 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446647410 0.822899930 0.299406020 C2 C 0.376126510 0.853222670 0.484406380 C3 C 0.412652770 0.907091390 0.662542270 C4 C 0.518526740 0.929272910 0.657319410 C5 C 0.588522880 0.897463440 0.472397850 C6 C 0.552954650 0.844222770 0.291363530 O1 O 0.691657530 0.921333930 0.476910210 O2 O 0.340341350 0.937396520 0.835478150 H1 H 0.547961180 0.971352100 0.792884990 H2 H 0.607563990 0.819570650 0.147622620 H3 H 0.418724800 0.781474320 0.159318890 H4 H 0.293480450 0.837059580 0.492077290 H5 H 0.724543410 0.903338330 0.313536640 H6 H 0.375264860 0.973078490 0.947927040 C7 C 0.043579340 0.822937050 0.222912470 C8 C -0.065891230 0.828458540 0.195001910 C9 C -0.107361120 0.875520930 -0.001649730 C10 C -0.040034380 0.914828600 -0.172002700 C11 C 0.069760940 0.908299090 -0.141799880 C12 C 0.112324590 0.862279540 0.056006470 O3 O 0.131783220 0.949798890 -0.309656360 O4 O -0.215368730 0.881622460 -0.017084690 H7 H -0.071002290 0.952077980 -0.323838650 H8 H 0.197773460 0.857344150 0.079253760 H9 H 0.076362940 0.786948370 0.376239050 H10 H -0.119919160 0.798151180 0.323463210 H11 H 0.204329390 0.944415090 -0.250808330 H12 H -0.233637450 0.906962140 -0.181825240 #END data_9.026430_C6O2H6_OPLS_101_96_2760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,3/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,1/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,1/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,3/4-z _cell_length_a 5.197 _cell_length_b 5.197 _cell_length_c 41.4986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426022160 0.051081450 0.217440720 C2 C 0.551318390 0.263312990 0.204557520 C3 C 0.474576190 0.355880720 0.174432760 C4 C 0.270941020 0.241378240 0.157988880 C5 C 0.153189630 0.023030560 0.170821330 C6 C 0.227618770 -0.071617000 0.200860800 O1 O -0.027649500 -0.095175320 0.152113090 O2 O 0.604663490 0.562432600 0.162203990 H1 H 0.208980970 0.310677810 0.134585690 H2 H 0.135477890 -0.241224430 0.210811220 H3 H 0.484852990 -0.022144270 0.240757540 H4 H 0.708079280 0.357355140 0.217028180 H5 H -0.116634960 -0.223722150 0.164538770 H6 H 0.534043940 0.598711030 0.141234560 #END data_9.071405_C6O2H6_85x85_14_5889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1587 _cell_length_b 9.7122 _cell_length_c 9.2947 _cell_angle_alpha 90.0 _cell_angle_beta 89.687 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.593587790 0.695954030 0.503469310 C2 C 0.530439620 0.629426220 0.607101770 C3 C 0.581378730 0.536441590 0.700116150 C4 C 0.693634750 0.509766030 0.688083200 C5 C 0.755715670 0.577634550 0.583353550 C6 C 0.706136660 0.671330500 0.490335010 O1 O 0.865622140 0.546837530 0.575827090 O2 O 0.517035400 0.473969900 0.801814190 H1 H 0.734164780 0.436228150 0.757802100 H2 H 0.754937890 0.724904130 0.409928460 H3 H 0.554695770 0.768703710 0.431437980 H4 H 0.443151320 0.648387460 0.618599330 H5 H 0.889985480 0.569424310 0.479967240 H6 H 0.564057000 0.420095710 0.862946330 C7 C 0.922426920 0.295448400 0.014415070 C8 C 0.809982190 0.297215500 -0.010340820 C9 C 0.743984930 0.388024130 0.068582600 C10 C 0.790028480 0.474230920 0.171725270 C11 C 0.902985140 0.469490940 0.196611630 C12 C 0.970069890 0.380510000 0.117557840 O3 O 0.943025900 0.554828290 0.300848130 O4 O 0.634133170 0.389325940 0.039094940 H7 H 0.739963360 0.545336010 0.233774450 H8 H 1.057988430 0.377427120 0.136661480 H9 H 0.974242860 0.225889770 -0.046932770 H10 H 0.772190220 0.231274700 -0.089788850 H11 H 1.021460880 0.541984050 0.305008070 H12 H 0.597480620 0.447793640 0.107879250 #END data_9.099465_C6O2H6_85x88_19_22499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.4253 _cell_length_b 5.303 _cell_length_c 21.8207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369914130 0.629190390 0.614057660 C2 C 0.502417740 0.677186600 0.588897480 C3 C 0.518921820 0.885132620 0.550192760 C4 C 0.403037430 1.035712740 0.535040060 C5 C 0.270016080 0.981042920 0.559677740 C6 C 0.252762370 0.778438360 0.599750460 O1 O 0.159982930 1.134152890 0.542723050 O2 O 0.652557720 0.937035490 0.529741040 H1 H 0.413826110 1.196453090 0.504663400 H2 H 0.149591460 0.738473280 0.619551520 H3 H 0.356823550 0.470981480 0.644984760 H4 H 0.594071700 0.563074700 0.599925340 H5 H 0.074239710 1.058543350 0.558149210 H6 H 0.649183160 1.078970700 0.502284210 C7 C 0.586365100 0.463003950 0.204389110 C8 C 0.547531310 0.633324870 0.158912180 C9 C 0.641523940 0.825498240 0.143030060 C10 C 0.772517410 0.846454040 0.172428690 C11 C 0.809615220 0.673348300 0.217884470 C12 C 0.716574860 0.480237230 0.234110620 O3 O 0.939598050 0.678901430 0.245889060 O4 O 0.601007420 0.989223820 0.097815240 H7 H 0.845951810 0.995365180 0.159530140 H8 H 0.747832440 0.347776710 0.269317580 H9 H 0.513772120 0.312930090 0.216786010 H10 H 0.446984710 0.619878260 0.135218930 H11 H 0.978544890 0.845285450 0.240552550 H12 H 0.684530720 1.071466830 0.082182310 #END data_9.108130_C6O2H6_OPLS_101_33_1144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 5.697 _cell_length_b 21.8156 _cell_length_c 4.6111 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113010860 0.317484290 0.784681020 C2 C -0.085526830 0.343783000 0.906996320 C3 C -0.143065190 0.404169430 0.835042530 C4 C -0.005499700 0.437140900 0.640046860 C5 C 0.197841210 0.410674390 0.527392980 C6 C 0.256847240 0.350333380 0.595871020 O1 O 0.336029410 0.447101930 0.357508160 O2 O -0.339666490 0.428645870 0.959062920 H1 H -0.047842140 0.484002760 0.581378830 H2 H 0.414785230 0.329812250 0.507336700 H3 H 0.158541100 0.270643620 0.839168700 H4 H -0.196451560 0.318916050 1.056739250 H5 H 0.450510910 0.422364910 0.258253760 H6 H -0.350458260 0.470800420 0.898581770 #END data_9.116025_C6O2H6_85x85_14_28552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4697 _cell_length_b 13.9682 _cell_length_c 7.4745 _cell_angle_alpha 90.0 _cell_angle_beta 41.6793 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043958470 0.121442390 0.693808760 C2 C -0.013226510 0.114345280 0.622769200 C3 C -0.139133760 0.098288010 0.824183290 C4 C -0.206280230 0.089591700 1.092065580 C5 C -0.147250490 0.097222440 1.159673270 C6 C -0.021628750 0.113126260 0.960823160 O1 O -0.218127840 0.088349090 1.425658390 O2 O -0.192516470 0.091642360 0.747289130 H1 H -0.303957960 0.076816700 1.250683320 H2 H 0.024051110 0.119079850 1.013962290 H3 H 0.141557210 0.133906880 0.538769230 H4 H 0.036831860 0.120969140 0.416227280 H5 H -0.166976170 0.092293640 1.445917200 H6 H -0.279302790 0.085960050 0.907882840 C7 C 0.306521530 0.249145900 0.526544010 C8 C 0.361861220 0.335888780 0.475713480 C9 C 0.483115360 0.336072600 0.334467730 C10 C 0.547584300 0.250621460 0.245458190 C11 C 0.490758350 0.164224730 0.296346770 C12 C 0.369613760 0.162873520 0.438217220 O3 O 0.559558470 0.082981090 0.198634870 O4 O 0.534491200 0.422615100 0.289481330 H7 H 0.641951550 0.249568860 0.134162460 H8 H 0.325412080 0.095531330 0.478742730 H9 H 0.212422130 0.248397200 0.636550550 H10 H 0.313722950 0.403214430 0.542947810 H11 H 0.512604570 0.030587840 0.228254400 H12 H 0.617955580 0.411735380 0.187131810 #END data_9.121590_C6O2H6_84x88_14_52122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.596 _cell_length_b 20.1546 _cell_length_c 10.0701 _cell_angle_alpha 90.0 _cell_angle_beta 27.0387 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.979685460 0.308602150 0.781710610 C2 C 0.766565660 0.288015390 1.070476020 C3 C 0.705966550 0.319561930 1.252164440 C4 C 0.856277620 0.370928450 1.146408920 C5 C 1.066922690 0.391449060 0.857820460 C6 C 1.131009460 0.360186550 0.672758970 O1 O 1.203341660 0.443320280 0.767900220 O2 O 0.504435390 0.300673970 1.535025610 H1 H 0.808139480 0.395192900 1.288209310 H2 H 1.296121920 0.376206380 0.447647370 H3 H 1.028284740 0.284170480 0.639437080 H4 H 0.650022410 0.247580750 1.153476670 H5 H 1.342837790 0.452372550 0.565878960 H6 H 0.403783890 0.268877690 1.590248980 C7 C 0.270222970 0.572508130 0.266978660 C8 C 0.420630590 0.627850450 0.088139950 C9 C 0.625251020 0.640839920 -0.037920760 C10 C 0.681076160 0.598052160 0.009879570 C11 C 0.529147440 0.542398770 0.187813390 C12 C 0.321939570 0.529399000 0.318334860 O3 O 0.579095620 0.498261280 0.236292680 O4 O 0.763541970 0.696901280 -0.203373780 H7 H 0.842472430 0.607988400 -0.091400430 H8 H 0.206182460 0.486144370 0.456403050 H9 H 0.109479420 0.562574470 0.367748810 H10 H 0.380838060 0.661684130 0.048193650 H11 H 0.708031730 0.516973720 0.160426810 H12 H 0.900830570 0.699232760 -0.281367990 #END data_9.132845_C6O2H6_85x85_14_6806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0319 _cell_length_b 4.7669 _cell_length_c 22.0963 _cell_angle_alpha 90.0 _cell_angle_beta 135.6372 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623672680 0.674090390 0.792458750 C2 C 0.574971620 0.691322690 0.710493470 C3 C 0.621833170 0.510070460 0.688871270 C4 C 0.715078210 0.312917990 0.748342910 C5 C 0.763757240 0.300717820 0.830648060 C6 C 0.718087370 0.480621700 0.853214560 O1 O 0.856963800 0.106329510 0.887004890 O2 O 0.571350640 0.531891450 0.607564070 H1 H 0.751678300 0.168816240 0.732385530 H2 H 0.756777260 0.471483580 0.917492300 H3 H 0.587725780 0.814074750 0.809636360 H4 H 0.501712090 0.840814020 0.662906660 H5 H 0.855462480 0.064009680 0.928863460 H6 H 0.602522650 0.378114980 0.598686300 C7 C 0.047573150 0.520436710 0.830754840 C8 C 0.168283640 0.501697460 0.864249350 C9 C 0.264427810 0.677250970 0.932708480 C10 C 0.240347300 0.864291200 0.968073390 C11 C 0.119926360 0.871912340 0.935902860 C12 C 0.022173890 0.702682680 0.866217670 O3 O 0.103366140 1.049874560 0.975885540 O4 O 0.380223720 0.663856520 0.961099990 H7 H 0.313538770 1.004069990 1.020609110 H8 H -0.071554040 0.710093710 0.841118910 H9 H -0.027869970 0.387256500 0.776961980 H10 H 0.189335670 0.358771890 0.837796820 H11 H 0.013650490 1.087292720 0.935763010 H12 H 0.442810200 0.754530260 1.016611440 #END data_9.141410_C6O2H6_85x85_33_32833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.5015 _cell_length_b 22.6471 _cell_length_c 4.1587 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473758310 0.662165860 0.570797210 C2 C 0.388597740 0.689014050 0.756558310 C3 C 0.397051150 0.749492760 0.819245760 C4 C 0.489624230 0.782310070 0.698171990 C5 C 0.573471180 0.754714950 0.508116590 C6 C 0.566459440 0.694341550 0.444645980 O1 O 0.659913820 0.789638180 0.386776920 O2 O 0.312311580 0.774365980 1.004969380 H1 H 0.497167770 0.829319030 0.743424590 H2 H 0.632005230 0.672919650 0.297677380 H3 H 0.467999880 0.615251050 0.521953370 H4 H 0.316243340 0.664431200 0.855064110 H5 H 0.711219040 0.764720310 0.264064340 H6 H 0.332047450 0.815099560 1.042448490 C7 C 0.341884870 0.490539330 0.261877220 C8 C 0.296701740 0.439765890 0.400934800 C9 C 0.186550290 0.442014400 0.542199980 C10 C 0.124458630 0.494793340 0.551775250 C11 C 0.170326920 0.545059480 0.405406090 C12 C 0.279841090 0.543405560 0.261585280 O3 O 0.102021360 0.594397940 0.404106310 O4 O 0.143464580 0.390913120 0.669788480 H7 H 0.039040260 0.497382110 0.661405600 H8 H 0.315085330 0.582534540 0.147036100 H9 H 0.427008990 0.489041740 0.150410570 H10 H 0.343721840 0.398392570 0.399458990 H11 H 0.148101330 0.628319150 0.347799870 H12 H 0.069227550 0.399775200 0.765352610 #END data_9.142370_C6O2H6_OPLS_112_14_639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.3833 _cell_length_b 6.7343 _cell_length_c 14.2331 _cell_angle_alpha 90.0 _cell_angle_beta 118.142 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149851370 0.856070350 0.901724520 C2 C 0.019935220 0.888973140 0.792408370 C3 C -0.221629300 0.842471830 0.740073290 C4 C -0.332164470 0.767292320 0.796757730 C5 C -0.197788890 0.730102620 0.905503260 C6 C 0.043837500 0.776566210 0.959017210 O1 O -0.297670600 0.652828420 0.964099840 O2 O -0.363779220 0.882484100 0.634215500 H1 H -0.521068610 0.736163670 0.754599270 H2 H 0.143655190 0.748009730 1.043669910 H3 H 0.337380000 0.892449050 0.942726630 H4 H 0.103673950 0.952600390 0.748454760 H5 H -0.437032650 0.578961540 0.916913190 H6 H -0.269182970 0.878874730 0.597935050 #END data_9.217045_C6O2H6_85x85_14_64933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 39.2757 _cell_length_b 12.3261 _cell_length_c 9.5222 _cell_angle_alpha 90.0 _cell_angle_beta 13.7545 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994197430 0.594087230 0.724104490 C2 C 0.892207300 0.532990090 1.062050320 C3 C 0.800302320 0.584848050 1.335915570 C4 C 0.811877610 0.695991740 1.265472820 C5 C 0.914187810 0.756152540 0.928414840 C6 C 1.006325760 0.705578020 0.654146060 O1 O 0.919596740 0.865347750 0.880206200 O2 O 0.700374790 0.522475190 1.669556190 H1 H 0.743002030 0.737230570 1.466850490 H2 H 1.084953550 0.752844080 0.396448750 H3 H 1.065415250 0.554445960 0.512551690 H4 H 0.881143760 0.446588370 1.123167090 H5 H 1.014387620 0.889871880 0.524341370 H6 H 0.635889450 0.569759790 1.878153910 C7 C 0.515733300 0.417227440 0.138002150 C8 C 0.493135640 0.305984470 0.224747430 C9 C 0.574002330 0.242901410 -0.191887270 C10 C 0.678349620 0.290402630 -0.694429920 C11 C 0.701650010 0.402014890 -0.780277160 C12 C 0.619739660 0.466342310 -0.362256960 O3 O 0.806912830 0.443661530 -1.285901430 O4 O 0.544105670 0.134632690 -0.078063180 H7 H 0.742022700 0.242574580 -1.021909770 H8 H 0.637245360 0.553281140 -0.427569760 H9 H 0.452266480 0.466877460 0.462623100 H10 H 0.412789720 0.267111820 0.611195060 H11 H 0.810114470 0.520837100 -1.283446210 H12 H 0.613811690 0.099269840 -0.416069600 #END data_9.228535_C6O2H6_85x85_29_9323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.1455 _cell_length_b 10.9377 _cell_length_c 7.2731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378289390 0.442888060 0.902400400 C2 C 0.369382490 0.501886380 1.070461660 C3 C 0.385007450 0.627906350 1.079213070 C4 C 0.407210440 0.693813870 0.921161770 C5 C 0.415736630 0.632953970 0.753486300 C6 C 0.401341550 0.506994990 0.742951360 O1 O 0.438864700 0.702274640 0.603759880 O2 O 0.377676400 0.682641170 1.247457130 H1 H 0.419081080 0.791738040 0.925385190 H2 H 0.408670030 0.459792380 0.612548310 H3 H 0.366795490 0.345057850 0.894718710 H4 H 0.351591970 0.452918540 1.194981990 H5 H 0.428304240 0.654376800 0.494661710 H6 H 0.380997920 0.769746350 1.229399140 C7 C 0.277203350 0.193552070 0.615689550 C8 C 0.363718160 0.134074840 0.606155240 C9 C 0.366109170 0.006766160 0.621956530 C10 C 0.283023730 -0.059510030 0.646678160 C11 C 0.196799610 0.001951750 0.657226320 C12 C 0.193278350 0.128950440 0.641291720 O3 O 0.117893690 -0.067899110 0.684338670 O4 O 0.452329330 -0.048943870 0.610145730 H7 H 0.283670150 -0.158296990 0.659569770 H8 H 0.126119540 0.176568210 0.649424910 H9 H 0.274738600 0.292223760 0.603023990 H10 H 0.429197810 0.183365660 0.585858460 H11 H 0.063891180 -0.014501420 0.677637300 H12 H 0.441775750 -0.135835050 0.604528890 #END data_9.249245_C6O2H6_84x84_61_6023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.8053 _cell_length_b 9.8883 _cell_length_c 12.3357 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025165190 0.967252050 0.691360710 C2 C 0.064092300 0.862747300 0.640913550 C3 C 0.111784210 0.781157280 0.702722580 C4 C 0.121115980 0.805064990 0.813185150 C5 C 0.080917210 0.908809490 0.862494940 C6 C 0.032894860 0.991241120 0.801857740 O1 O 0.090307280 0.925796360 0.971833840 O2 O 0.151894070 0.677101790 0.658640750 H1 H 0.158703770 0.742590800 0.860478710 H2 H 0.001447100 1.071396550 0.841104330 H3 H -0.011969310 1.030634480 0.643783600 H4 H 0.057428480 0.844352620 0.554732950 H5 H 0.079283250 1.018461160 0.989587250 H6 H 0.139549070 0.670778560 0.582840820 C7 C 0.282200010 0.978821850 0.012784310 C8 C 0.321045610 0.875003920 0.064240290 C9 C 0.363504440 0.785085430 0.001896270 C10 C 0.367629550 0.799823080 -0.110228670 C11 C 0.328481250 0.904356700 -0.160242010 C12 C 0.285359850 0.994624640 -0.099129900 O3 O 0.334769940 0.915544020 -0.270626540 O4 O 0.404049800 0.682241070 0.047095290 H7 H 0.401486380 0.731230200 -0.157944460 H8 H 0.254443680 1.075049650 -0.138910140 H9 H 0.249016880 1.048545300 0.060743350 H10 H 0.318569730 0.863821460 0.151666270 H11 H 0.325627180 1.008661190 -0.289131490 H12 H 0.391058920 0.676306380 0.122691710 #END data_9.251850_C6O2H6_OPLS_101_33_112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 5.4638 _cell_length_b 21.6908 _cell_length_c 4.7636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.456921490 0.316035580 0.290557950 C2 C 0.288668700 0.341668010 0.105913380 C3 C 0.319376890 0.402808780 0.020952290 C4 C 0.517887280 0.437284420 0.115567110 C5 C 0.683366560 0.411038320 0.303778450 C6 C 0.654488660 0.350092920 0.391448400 O1 O 0.867748480 0.447999810 0.399249060 O2 O 0.146172300 0.427580110 -0.153873850 H1 H 0.544575700 0.484678080 0.050007740 H2 H 0.783185600 0.329798030 0.538265610 H3 H 0.433407150 0.268777970 0.359313750 H4 H 0.132108280 0.316030670 0.030408480 H5 H 0.966497550 0.424759470 0.528884450 H6 H 0.146177390 0.471499520 -0.124933970 #END data_9.256680_C6O2H6_84x85_14_9503 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1641 _cell_length_b 8.4017 _cell_length_c 25.686 _cell_angle_alpha 90.0 _cell_angle_beta 28.9055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341163230 0.386762240 0.794478760 C2 C 0.114489700 0.463935420 0.852650210 C3 C -0.137180010 0.445728350 0.964536440 C4 C -0.160383090 0.354148150 1.017513190 C5 C 0.068927960 0.278230020 0.957989860 C6 C 0.321573840 0.293916950 0.845928170 O1 O 0.034300610 0.188692760 1.013844810 O2 O -0.370316760 0.512861940 1.026250200 H1 H -0.355501870 0.340788590 1.104110810 H2 H 0.499234840 0.233678930 0.799910610 H3 H 0.536372070 0.399467120 0.707659160 H4 H 0.131295830 0.535151820 0.811733040 H5 H 0.209671870 0.151446740 0.964519780 H6 H -0.318779060 0.577797520 0.979119850 C7 C 0.002385180 0.070625380 0.833512950 C8 C -0.045672100 -0.091713980 0.854038070 C9 C -0.224839790 -0.163347010 0.880928130 C10 C -0.349303550 -0.073986690 0.885075540 C11 C -0.297953430 0.088962480 0.863939170 C12 C -0.121641020 0.162421700 0.837996730 O3 O -0.429814480 0.170544740 0.871173340 O4 O -0.272668340 -0.322397770 0.903267940 H7 H -0.489287430 -0.127724910 0.906055240 H8 H -0.082579990 0.289265160 0.821853780 H9 H 0.139905870 0.127209040 0.813184250 H10 H 0.049286420 -0.163907580 0.850914110 H11 H -0.377861670 0.280877080 0.854863000 H12 H -0.384098010 -0.358747430 0.913429550 #END data_9.288950_C6O2H6_84x84_15_88551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.207 _cell_length_b 11.1511 _cell_length_c 11.7534 _cell_angle_alpha 90.0 _cell_angle_beta 160.4816 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038653910 0.689227120 0.077624160 C2 C 0.072761640 0.583152110 0.176154750 C3 C 0.115981020 0.511946130 0.426187910 C4 C 0.124683190 0.546278540 0.574437650 C5 C 0.089375130 0.652034810 0.469842280 C6 C 0.046307480 0.724591270 0.221365960 O1 O 0.099066200 0.681060470 0.620996450 O2 O 0.152539640 0.408052990 0.540637180 H1 H 0.158710670 0.491326760 0.769679870 H2 H 0.018821590 0.806800810 0.140627850 H3 H 0.005305280 0.744965090 -0.115288740 H4 H 0.066464150 0.556247950 0.062539970 H5 H 0.085447230 0.764223190 0.576232380 H6 H 0.140601190 0.395006690 0.413415600 C7 C 0.206761170 0.806736140 0.635692430 C8 C 0.173467680 0.912638710 0.542275360 C9 C 0.129970270 0.985305210 0.292717130 C10 C 0.119044070 0.951566800 0.135744790 C11 C 0.153636020 0.846052680 0.235555690 C12 C 0.197481180 0.772494550 0.485337890 O3 O 0.143159310 0.818811160 0.080925960 O4 O 0.094888640 1.089791510 0.185812390 H7 H 0.084740770 1.007596280 -0.059342410 H8 H 0.224576120 0.690648500 0.562935370 H9 H 0.240627390 0.750139710 0.829332050 H10 H 0.181054490 0.938699120 0.661104650 H11 H 0.153865350 0.734726490 0.113640190 H12 H 0.111401650 1.105295610 0.329349720 #END data_9.293435_C6O2H6_84x85_15_133601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.267 _cell_length_b 5.3949 _cell_length_c 25.5562 _cell_angle_alpha 90.0 _cell_angle_beta 27.4181 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077357470 0.779637540 0.844808220 C2 C 0.110731940 0.949475350 0.840472630 C3 C 0.157128400 1.151253670 0.766366380 C4 C 0.168532510 1.184914530 0.699236350 C5 C 0.132689610 1.016828650 0.707032620 C6 C 0.087482780 0.811488590 0.779122010 O1 O 0.144027730 1.060952950 0.641211380 O2 O 0.193229040 1.322347560 0.755980420 H1 H 0.204948420 1.340481490 0.641497830 H2 H 0.059808700 0.681010490 0.784657290 H3 H 0.042019480 0.621573250 0.901313460 H4 H 0.101647030 0.924814510 0.893046200 H5 H 0.136007560 0.905283270 0.633008210 H6 H 0.190026750 1.257373350 0.794825710 C7 C 0.077372910 0.717424210 0.048909170 C8 C 0.110905710 0.548631500 -0.026380100 C9 C 0.153763070 0.340659950 -0.058367470 C10 C 0.163455470 0.304421370 -0.016268360 C11 C 0.128737240 0.474979140 0.059991970 C12 C 0.085621350 0.683109070 0.092909020 O3 O 0.139084850 0.427814220 0.099948420 O4 O 0.186145560 0.178909960 -0.132803590 H7 H 0.197096180 0.145052040 -0.040891850 H8 H 0.058288160 0.814686660 0.152742310 H9 H 0.044048320 0.879134160 0.074094810 H10 H 0.104856610 0.573686030 -0.061015440 H11 H 0.130845620 0.582051270 0.128011540 H12 H 0.220990340 0.059778040 -0.156287410 #END data_9.310375_C6O2H6_85x88_19_3274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.6612 _cell_length_b 25.0618 _cell_length_c 5.6704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101680290 0.939333570 0.509479070 C2 C 0.028682160 0.904223400 0.347853440 C3 C -0.067446330 0.924762250 0.159124000 C4 C -0.088140080 0.979646140 0.132140340 C5 C -0.020016230 1.014153130 0.301688170 C6 C 0.077767540 0.994285550 0.489683890 O1 O -0.058297450 1.067145790 0.277438990 O2 O -0.135737850 0.889153770 0.001762310 H1 H -0.161851970 0.996278200 -0.013691640 H2 H 0.131112640 1.021239710 0.620854870 H3 H 0.176984500 0.923692970 0.655765030 H4 H 0.044467420 0.861476420 0.363665270 H5 H 0.019858660 1.087583230 0.374916830 H6 H -0.206580290 0.908737510 -0.108610330 C7 C 0.628604370 0.813644660 0.488539100 C8 C 0.639016990 0.759017070 0.447222590 C9 C 0.558547750 0.737957120 0.247395940 C10 C 0.464245730 0.770950110 0.095365050 C11 C 0.451141090 0.825414330 0.143726280 C12 C 0.534746060 0.847175350 0.339817340 O3 O 0.363495590 0.859571760 -0.002433450 O4 O 0.579607270 0.684705190 0.203878720 H7 H 0.405083270 0.754507890 -0.062959370 H8 H 0.524358630 0.889597610 0.372254020 H9 H 0.692761830 0.830325380 0.642110160 H10 H 0.710632350 0.732603100 0.563017570 H11 H 0.287577200 0.839125910 -0.103018560 H12 H 0.488753080 0.671843660 0.101523210 #END data_9.343410_C6O2H6_85x85_2_116311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.4112 _cell_length_b 10.1429 _cell_length_c 12.621 _cell_angle_alpha 100.7298 _cell_angle_beta 92.7402 _cell_angle_gamma 92.5227 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810692830 0.123201940 0.136374330 C2 C 1.007537680 0.184956630 0.075720690 C3 C 1.176766490 0.301624680 0.125476340 C4 C 1.149542680 0.354894560 0.234362790 C5 C 0.955863680 0.289687100 0.294590240 C6 C 0.783262080 0.173902700 0.245783680 O1 O 0.946167940 0.344135760 0.401982810 O2 O 1.364179020 0.361098240 0.062985950 H1 H 1.277222250 0.446004210 0.273936090 H2 H 0.632706590 0.123382210 0.292818970 H3 H 0.677839850 0.032962770 0.098251470 H4 H 1.032584730 0.145683830 -0.008984420 H5 H 0.771717360 0.302620310 0.428248480 H6 H 1.495228880 0.428443840 0.109295280 C7 C 0.303001150 0.873992200 0.270807330 C8 C 0.346398880 0.863347980 0.378502980 C9 C 0.519058340 0.760544700 0.404784090 C10 C 0.656291020 0.673491170 0.324749190 C11 C 0.606837860 0.684587850 0.216877860 C12 C 0.431397930 0.785553650 0.189224340 O3 O 0.728851730 0.590251610 0.141338720 O4 O 0.547626880 0.749748390 0.511071230 H7 H 0.790046990 0.592933560 0.343834800 H8 H 0.392295320 0.793589830 0.105196850 H9 H 0.167471250 0.952859320 0.249696650 H10 H 0.246505990 0.931048870 0.442393350 H11 H 0.712598910 0.619070390 0.072894890 H12 H 0.716994730 0.695912740 0.521417360 #END data_9.348980_C6O2H6_85x85_2_7061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 4.4265 _cell_length_b 9.7576 _cell_length_c 13.0481 _cell_angle_alpha 103.4226 _cell_angle_beta 90.0011 _cell_angle_gamma 89.9968 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609555670 0.105744450 0.674411860 C2 C 0.779350770 0.146989460 0.597344150 C3 C 0.944956390 0.272147090 0.624478580 C4 C 0.951148250 0.350795670 0.728218310 C5 C 0.778283120 0.307904980 0.804519720 C6 C 0.606981710 0.184741350 0.778179460 O1 O 0.778215720 0.394166300 0.903395340 O2 O 1.093600330 0.314245650 0.545429060 H1 H 1.077435440 0.448453500 0.750437490 H2 H 0.471557040 0.151920910 0.837552140 H3 H 0.477204440 0.009847950 0.653677440 H4 H 0.780193500 0.087183160 0.516381810 H5 H 0.647312500 0.352504190 0.946706700 H6 H 1.207867950 0.397988520 0.575110570 C7 C 0.109583860 0.894270430 0.825610620 C8 C 0.279486400 0.853042430 0.902665500 C9 C 0.445025760 0.727857760 0.875532390 C10 C 0.451140430 0.649192320 0.771797660 C11 C 0.278203160 0.692077130 0.695506230 C12 C 0.106905840 0.815248430 0.721851420 O3 O 0.278037320 0.605793580 0.596639620 O4 O 0.593621930 0.685733470 0.954583580 H7 H 0.577374490 0.551513750 0.749578070 H8 H -0.028596940 0.848059080 0.662488930 H9 H -0.022754050 0.990177400 0.846346340 H10 H 0.280406980 0.912864490 0.983623250 H11 H 0.147351780 0.647517020 0.553297690 H12 H 0.708103710 0.602049540 0.924909410 #END data_9.368350_C6O2H6_OPLS_85_15_8757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6915 _cell_length_b 4.7029 _cell_length_c 13.2614 _cell_angle_alpha 90.0 _cell_angle_beta 109.84 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431046350 1.256442040 0.856165000 C2 C 0.412456720 1.418771510 0.930250590 C3 C 0.357428090 1.620432260 0.893238430 C4 C 0.323256280 1.663838330 0.783741160 C5 C 0.341016300 1.492155720 0.710592600 C6 C 0.395767850 1.289789490 0.746293550 O1 O 0.300487030 1.524595110 0.604867310 O2 O 0.339559780 1.772361710 0.968285910 H1 H 0.280258550 1.818628740 0.753732210 H2 H 0.409630040 1.156965480 0.689253000 H3 H 0.473539360 1.099140910 0.884248510 H4 H 0.438824900 1.391582240 1.015687050 H5 H 0.321149530 1.409409360 0.562670550 H6 H 0.301611850 1.903878100 0.932294400 #END data_9.412625_C6O2H6_84x88_4_1613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.3644 _cell_length_b 5.0292 _cell_length_c 12.4338 _cell_angle_alpha 90.0 _cell_angle_beta 110.9225 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038326870 0.162608230 0.667388390 C2 C 0.055609200 -0.015003150 0.756897870 C3 C -0.065812410 -0.183333000 0.750887350 C4 C -0.199891400 -0.181867230 0.654568230 C5 C -0.214150150 -0.005979930 0.564876600 C6 C -0.095327100 0.168489510 0.570888270 O1 O -0.349708840 -0.007303340 0.473284870 O2 O -0.058252200 -0.357007610 0.837465430 H1 H -0.293788460 -0.311344130 0.650797060 H2 H -0.107266290 0.305563810 0.500822480 H3 H 0.131194790 0.296266220 0.672228770 H4 H 0.160751800 -0.020262860 0.831395070 H5 H -0.352878040 0.156124280 0.432135430 H6 H 0.022936970 -0.298582970 0.905917540 C7 C 0.425494900 0.220713010 0.073042910 C8 C 0.533153590 0.258774180 0.182878360 C9 C 0.511609210 0.465131800 0.250396930 C10 C 0.386875480 0.636556100 0.206659780 C11 C 0.281706230 0.597850060 0.095386540 C12 C 0.300066080 0.388315720 0.028025250 O3 O 0.158149780 0.760412060 0.048383030 O4 O 0.613983620 0.487424740 0.360384560 H7 H 0.370566340 0.797194840 0.259678880 H8 H 0.216449220 0.360760460 -0.057595530 H9 H 0.440534270 0.058136480 0.020854840 H10 H 0.630824390 0.128825680 0.218447000 H11 H 0.156375490 0.889046660 0.105200690 H12 H 0.596121570 0.651601990 0.393295900 #END data_9.416520_C6O2H6_OPLS_85_19_444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.5723 _cell_length_b 8.9499 _cell_length_c 4.881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329659810 0.126092390 0.904286180 C2 C 0.406787140 0.188321200 0.735477960 C3 C 0.377827540 0.301959050 0.554169560 C4 C 0.272670080 0.350827170 0.540460680 C5 C 0.197575670 0.292139180 0.720708370 C6 C 0.225035740 0.177478880 0.900768170 O1 O 0.097783500 0.354703730 0.718045570 O2 O 0.455334220 0.359309310 0.388605170 H1 H 0.248424120 0.437853480 0.399021850 H2 H 0.166255750 0.132424070 1.040752800 H3 H 0.351681580 0.037602580 1.044846270 H4 H 0.488663830 0.151194870 0.740645370 H5 H 0.047305540 0.276316120 0.754659780 H6 H 0.428452530 0.448489960 0.302798110 #END data_9.421465_C6O2H6_85x85_15_45276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.4882 _cell_length_b 21.8351 _cell_length_c 14.0738 _cell_angle_alpha 90.0 _cell_angle_beta 79.915 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227047600 1.095821150 0.769752310 C2 C 0.221316900 1.067264850 0.682245070 C3 C 0.247202090 1.003935370 0.674952750 C4 C 0.275525230 0.969839750 0.754617200 C5 C 0.282332710 0.999418340 0.841746540 C6 C 0.257562930 1.062628670 0.849992050 O1 O 0.315447040 0.963740570 0.916595130 O2 O 0.243470960 0.977418190 0.587391170 H1 H 0.294799880 0.920617760 0.750351280 H2 H 0.263646710 1.085570180 0.917733560 H3 H 0.207782770 1.144947640 0.775867520 H4 H 0.198889450 1.092692380 0.619414840 H5 H 0.294924880 0.988509800 0.974075950 H6 H 0.267026090 0.934358850 0.593365560 C7 C 0.026267770 0.278645490 0.376065120 C8 C 0.190139820 0.250532280 0.382036250 C9 C 0.192383030 0.187575350 0.399737790 C10 C 0.032635950 0.153592260 0.411705150 C11 C -0.130657450 0.182611460 0.405034050 C12 C -0.134980210 0.245395370 0.387311240 O3 O -0.282179760 0.146691320 0.416281960 O4 O 0.356117200 0.161294100 0.404594610 H7 H 0.031921370 0.104744410 0.425767580 H8 H -0.262128060 0.267843460 0.382032900 H9 H 0.023475730 0.327429570 0.362213160 H10 H 0.316065920 0.275905920 0.373038500 H11 H -0.386109050 0.172268940 0.414207150 H12 H 0.336827890 0.117904370 0.413302030 #END data_9.430110_C6O2H6_84x84_14_36501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7482 _cell_length_b 19.5561 _cell_length_c 7.3982 _cell_angle_alpha 90.0 _cell_angle_beta 100.6125 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783360040 0.003755550 0.423265120 C2 C 0.741264370 0.009745020 0.597360780 C3 C 0.689733300 -0.048569810 0.683059560 C4 C 0.677715740 -0.111654810 0.594504900 C5 C 0.720955630 -0.116709170 0.420526870 C6 C 0.773741530 -0.058961510 0.333372010 O1 O 0.712022460 -0.180143120 0.342256670 O2 O 0.650912210 -0.046798110 0.855818320 H1 H 0.638553860 -0.156640990 0.661842860 H2 H 0.807186100 -0.063220600 0.197717930 H3 H 0.824130840 0.048710630 0.356476230 H4 H 0.749995040 0.058824610 0.666861900 H5 H 0.753534400 -0.177076540 0.227651140 H6 H 0.663435200 -0.000207900 0.898251030 C7 C 0.288329900 0.761347200 0.445931090 C8 C 0.370859910 0.698193880 0.445822770 C9 C 0.277755310 0.638944340 0.472448060 C10 C 0.104680610 0.642898740 0.498738760 C11 C 0.024794940 0.706580230 0.500114570 C12 C 0.115896390 0.766305190 0.473148920 O3 O -0.145370500 0.707863510 0.527329650 O4 O 0.351933550 0.575381740 0.478655780 H7 H 0.032870110 0.596836690 0.517832090 H8 H 0.053173080 0.815807950 0.475514000 H9 H 0.359872260 0.807460880 0.425464290 H10 H 0.506204450 0.694834410 0.427075390 H11 H -0.193375230 0.751310490 0.481906120 H12 H 0.458630930 0.578411600 0.429954080 #END data_9.436830_C6O2H6_85x88_14_73619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.425 _cell_length_b 18.9867 _cell_length_c 11.2912 _cell_angle_alpha 90.0 _cell_angle_beta 104.6697 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123895340 0.971840450 0.197857110 C2 C 0.319821680 0.977547260 0.303662950 C3 C 0.544654190 0.939702050 0.312189880 C4 C 0.571083890 0.896482700 0.216506970 C5 C 0.372524560 0.891716220 0.110632130 C6 C 0.147204480 0.929255320 0.100706390 O1 O 0.411912690 0.849732770 0.018757910 O2 O 0.733935070 0.947187920 0.416935780 H1 H 0.744527660 0.866923730 0.221632220 H2 H -0.007137670 0.925414180 0.018314680 H3 H -0.050836910 1.001125230 0.190444620 H4 H 0.303976180 1.010685220 0.379324010 H5 H 0.263625550 0.853572210 -0.049085440 H6 H 0.881374710 0.920457030 0.411514390 C7 C 0.259448580 0.644771420 0.050999150 C8 C 0.231324640 0.630773450 0.167770250 C9 C 0.035481160 0.663838500 0.206149160 C10 C -0.129646730 0.710171070 0.128342690 C11 C -0.098062310 0.723470800 0.011470320 C12 C 0.097168140 0.690759400 -0.027924400 O3 O -0.256985700 0.767526580 -0.068797290 O4 O 0.013073320 0.649195200 0.321380430 H7 H -0.283329530 0.735406810 0.158359900 H8 H 0.118031820 0.701834210 -0.118868500 H9 H 0.411590790 0.619257090 0.020807220 H10 H 0.357138120 0.595132790 0.229643820 H11 H -0.369686750 0.789418260 -0.026212140 H12 H -0.125773640 0.676304580 0.336451620 #END data_9.467260_C6O2H6_OPLS_105_5_1801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.1794 _cell_length_b 4.7774 _cell_length_c 21.7916 _cell_angle_alpha 90.0 _cell_angle_beta 14.2101 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255991210 1.146000170 0.810429010 C2 C 0.429982370 0.962551910 0.662264290 C3 C 0.412129460 0.879682270 0.741182240 C4 C 0.220542450 0.975300170 0.966986390 C5 C 0.049234890 1.162325460 1.111848780 C6 C 0.065237530 1.247802210 1.034970200 O1 O -0.127610290 1.258991670 1.325398630 O2 O 0.590820290 0.705864300 0.587415120 H1 H 0.203832110 0.911516020 1.031042050 H2 H -0.068053730 1.393572970 1.147803170 H3 H 0.269545620 1.213042920 0.749665650 H4 H 0.581371410 0.886298650 0.485428110 H5 H -0.230186290 1.389605530 1.404826600 H6 H 0.598531100 0.733996480 0.623505470 #END data_9.481895_C6O2H6_84x88_14_40725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.2029 _cell_length_b 10.7689 _cell_length_c 11.6125 _cell_angle_alpha 90.0 _cell_angle_beta 153.2271 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.819990540 0.950329600 0.171834280 C2 C 0.893701690 0.845744380 0.324522810 C3 C 0.982202940 0.771923900 0.381298940 C4 C 0.998724600 0.803541340 0.290102110 C5 C 0.923333360 0.908089990 0.136276310 C6 C 0.833606150 0.982474700 0.076392720 O1 O 0.940727870 0.933725360 0.047311660 O2 O 1.060918820 0.669621850 0.535463150 H1 H 1.068711210 0.746821300 0.336937330 H2 H 0.774464670 1.063437110 -0.044794180 H3 H 0.750944850 1.007748670 0.126718620 H4 H 0.883359070 0.821819470 0.399681190 H5 H 0.913593150 1.019355150 -0.005204510 H6 H 1.020139270 0.648398900 0.549851260 C7 C 0.687492680 0.531470490 0.818393430 C8 C 0.626064920 0.642452490 0.686885190 C9 C 0.545674220 0.719147140 0.644105550 C10 C 0.530383160 0.686405570 0.737288470 C11 C 0.595104530 0.575608130 0.872468220 C12 C 0.673601110 0.497104620 0.912862080 O3 O 0.579387040 0.537362930 0.960731450 O4 O 0.481257010 0.825231590 0.505524760 H7 H 0.464910170 0.745304670 0.698935590 H8 H 0.721834170 0.411300450 1.016581090 H9 H 0.749091460 0.471046100 0.850467170 H10 H 0.637230610 0.670159060 0.614207540 H11 H 0.542817240 0.604384370 0.954253290 H12 H 0.459485880 0.881616640 0.535584640 #END data_9.493040_C6O2H6_OPLS_101_33_698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 21.2109 _cell_length_b 5.5049 _cell_length_c 4.7658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815247910 0.086544270 0.394173760 C2 C 0.842172420 0.247476530 0.204482150 C3 C 0.902736270 0.200219320 0.103313180 C4 C 0.935346940 -0.006830300 0.187622500 C5 C 0.908153740 -0.163516780 0.383175730 C6 C 0.847652110 -0.118837740 0.485898510 O1 O 0.944034740 -0.354572640 0.471761310 O2 O 0.928769500 0.364946830 -0.078551090 H1 H 0.982298320 -0.046037510 0.109909450 H2 H 0.826560000 -0.241175190 0.637717830 H3 H 0.768388360 0.122434310 0.474784930 H4 H 0.817965430 0.410045780 0.136223720 H5 H 0.920715820 -0.446978220 0.608199230 H6 H 0.973875550 0.353464830 -0.060693260 #END data_9.518400_C6O2H6_OPLS_101_14_1427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.073 _cell_length_b 5.2732 _cell_length_c 8.1882 _cell_angle_alpha 90.0 _cell_angle_beta 69.5838 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285360580 0.780478810 0.890623110 C2 C 0.368065610 0.943304020 0.893767740 C3 C 0.341164560 1.157446280 1.000898820 C4 C 0.233246780 1.204579070 1.105172410 C5 C 0.151314880 1.038689470 1.100303740 C6 C 0.176779970 0.825455650 0.992863500 O1 O 0.046661910 1.094914800 1.205150800 O2 O 0.424261000 1.315647660 0.998070830 H1 H 0.211141790 1.368152440 1.190641450 H2 H 0.112694000 0.698082590 0.988215010 H3 H 0.305552090 0.614903870 0.807021720 H4 H 0.452495610 0.910597190 0.814297420 H5 H 0.004782550 0.941307900 1.217792680 H6 H 0.395941360 1.457332000 1.074602710 #END data_9.520015_C6O2H6_85x85_19_29639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.7417 _cell_length_b 5.538 _cell_length_c 15.5949 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099939930 0.561167500 0.680188640 C2 C 0.171167800 0.730066000 0.649608650 C3 C 0.134665630 0.919265480 0.598348180 C4 C 0.028380690 0.939282890 0.578773630 C5 C -0.041836150 0.766288620 0.609323020 C6 C -0.006581330 0.576458920 0.660549950 O1 O -0.144570570 0.792425410 0.586162370 O2 O 0.206897670 1.081988650 0.569140970 H1 H -0.001329550 1.085594860 0.539422200 H2 H -0.061347690 0.441922300 0.684090150 H3 H 0.127665430 0.413856830 0.719934390 H4 H 0.254046860 0.719039210 0.664159740 H5 H -0.186479860 0.680057620 0.618471020 H6 H 0.170232480 1.198022930 0.534244770 C7 C 0.099481510 0.460309490 0.419343400 C8 C 0.172441490 0.298265210 0.386783320 C9 C 0.136818000 0.095460110 0.342130220 C10 C 0.029747940 0.056460740 0.330473550 C11 C -0.041975730 0.228358200 0.359369610 C12 C -0.007757760 0.429048710 0.405631350 O3 O -0.144779690 0.194171240 0.337503300 O4 O 0.210467780 -0.064563770 0.313629320 H7 H 0.000759740 -0.100153630 0.296090790 H8 H -0.063800650 0.561455100 0.428656050 H9 H 0.126505520 0.616727860 0.454793430 H10 H 0.255917400 0.323108990 0.395894940 H11 H -0.188691160 0.292506700 0.373587930 H12 H 0.176965070 -0.182250600 0.277382280 #END data_9.524405_C6O2H6_84x85_19_22125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 22.8482 _cell_length_b 10.1112 _cell_length_c 4.8418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804347740 0.401427560 0.816097390 C2 C 0.783334510 0.295045840 0.663362690 C3 C 0.818862770 0.239496550 0.458907110 C4 C 0.874597330 0.289642980 0.408472330 C5 C 0.894388480 0.397896570 0.559379840 C6 C 0.859572480 0.454008560 0.765979210 O1 O 0.948585280 0.446362060 0.495062730 O2 O 0.801270260 0.134306770 0.302530610 H1 H 0.902006780 0.245875880 0.250925380 H2 H 0.875258080 0.538413830 0.882818040 H3 H 0.777073840 0.444602690 0.975475840 H4 H 0.739998280 0.255340900 0.702395770 H5 H 0.960793310 0.502887920 0.644331350 H6 H 0.763314100 0.107020580 0.367373320 C7 C 0.610911280 0.249467560 0.902583530 C8 C 0.652823330 0.213035300 1.095623330 C9 C 0.644539210 0.097057000 1.247674840 C10 C 0.594361300 0.020824420 1.211002930 C11 C 0.551922800 0.061152940 1.021920570 C12 C 0.560176560 0.175133240 0.864381000 O3 O 0.502840840 -0.015665060 1.000482170 O4 O 0.688042600 0.060629490 1.425039940 H7 H 0.587399730 -0.069710990 1.326518570 H8 H 0.527258400 0.205858460 0.716169220 H9 H 0.617378440 0.338391690 0.781400810 H10 H 0.692240810 0.270320620 1.127457340 H11 H 0.481542410 0.014116520 0.840541720 H12 H 0.675612130 -0.014545510 1.531925540 #END data_9.542960_C6O2H6_85x85_14_51293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3494 _cell_length_b 9.8545 _cell_length_c 13.0959 _cell_angle_alpha 90.0 _cell_angle_beta 108.81 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802254640 0.873159320 0.935802880 C2 C 0.828621300 0.735500840 0.955660270 C3 C 0.878426600 0.689716650 1.062319410 C4 C 0.905418570 0.781173390 1.147576040 C5 C 0.882228750 0.919448040 1.126074700 C6 C 0.829298860 0.966332360 1.019984640 O1 O 0.911813670 1.004768210 1.212999840 O2 O 0.894795770 0.552949140 1.078806690 H1 H 0.942200100 0.747196540 1.230779920 H2 H 0.811071780 1.073968380 1.003602410 H3 H 0.761815800 0.909189510 0.853236910 H4 H 0.808534590 0.662438830 0.890889320 H5 H 0.856305740 1.087404270 1.188838090 H6 H 0.947381600 0.536456790 1.154050980 C7 C 0.479199950 0.371616020 0.325749770 C8 C 0.510243890 0.288606120 0.415876990 C9 C 0.621454380 0.188703170 0.431861390 C10 C 0.697589030 0.170661090 0.357312920 C11 C 0.663345670 0.253865230 0.266438340 C12 C 0.554337170 0.355383470 0.250290220 O3 O 0.741097360 0.230707600 0.195773070 O4 O 0.653294720 0.112545030 0.523524000 H7 H 0.783728180 0.093257470 0.368304460 H8 H 0.528670050 0.420687920 0.179966650 H9 H 0.394214410 0.450218030 0.313365200 H10 H 0.452804240 0.300651720 0.475008670 H11 H 0.701907330 0.292782670 0.136509780 H12 H 0.730933020 0.048003490 0.524309860 #END data_9.554800_C6O2H6_OPLS_101_19_2257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.3716 _cell_length_b 5.4788 _cell_length_c 4.7456 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564117180 0.546756430 0.995784220 C2 C 0.590053680 0.715987360 0.811923750 C3 C 0.651581720 0.682850780 0.720495330 C4 C 0.686240640 0.481815130 0.809178350 C5 C 0.659877680 0.316403580 0.998415230 C6 C 0.598423850 0.346906820 1.091276850 O1 O 0.697311490 0.130712890 1.090366550 O2 O 0.676459730 0.855357120 0.543887670 H1 H 0.733956960 0.453466550 0.738828230 H2 H 0.577979840 0.217850410 1.238252040 H3 H 0.516492710 0.571631650 1.068769090 H4 H 0.564268210 0.874316190 0.740713240 H5 H 0.673861710 0.032190900 1.220957520 H6 H 0.721125690 0.854305300 0.569948740 #END data_9.560660_C6O2H6_85x85_9_22443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.5984 _cell_length_b 10.0173 _cell_length_c 9.6192 _cell_angle_alpha 90.0 _cell_angle_beta 34.6911 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005877770 0.405738560 0.707852260 C2 C 0.029322650 0.327666760 0.784673110 C3 C 0.025099260 0.188800560 0.779129920 C4 C -0.005846720 0.129501650 0.705029060 C5 C -0.028849350 0.209520350 0.627975390 C6 C -0.023361230 0.348267070 0.629320200 O1 O -0.054604780 0.145603830 0.548987800 O2 O 0.052111980 0.114731560 0.849128030 H1 H -0.009484360 0.021881530 0.699646560 H2 H -0.040582890 0.410248430 0.567854120 H3 H 0.009740840 0.513516280 0.710112870 H4 H 0.052106530 0.371257640 0.845952160 H5 H -0.084554440 0.211902730 0.535535430 H6 H 0.022459590 0.025574860 0.884103350 C7 C 0.246301140 0.601003090 0.418795380 C8 C 0.273429090 0.643667270 0.507027750 C9 C 0.281257610 0.780495530 0.520433180 C10 C 0.258645630 0.872941940 0.453402710 C11 C 0.230777800 0.828259810 0.366647790 C12 C 0.224575810 0.691907160 0.348450870 O3 O 0.211198930 0.923585610 0.300286800 O4 O 0.311816690 0.819317310 0.601014950 H7 H 0.264140270 0.979476180 0.463184280 H8 H 0.203872190 0.657511180 0.278929110 H9 H 0.240960950 0.494994250 0.406103220 H10 H 0.290084090 0.573972030 0.562841010 H11 H 0.173694700 0.881918210 0.284135470 H12 H 0.286730410 0.910720840 0.653793410 #END data_9.599810_C6O2H6_OPLS_85_14_1737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6276 _cell_length_b 7.789 _cell_length_c 13.6645 _cell_angle_alpha 90.0 _cell_angle_beta 69.3522 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460100240 0.672415940 0.242933890 C2 C 0.372334820 0.737190440 0.167316020 C3 C 0.137913900 0.821207500 0.199041370 C4 C -0.003612030 0.842289450 0.304837270 C5 C 0.088557840 0.777324700 0.379691480 C6 C 0.321001140 0.691655180 0.349228520 O1 O -0.059971200 0.800760770 0.481982020 O2 O 0.054273980 0.879576760 0.122606560 H1 H -0.186369300 0.906477850 0.330754800 H2 H 0.391944160 0.640948380 0.407628570 H3 H 0.641074970 0.606288330 0.218947660 H4 H 0.478969230 0.723011870 0.084644600 H5 H 0.017134250 0.745552430 0.526332370 H6 H -0.097006420 0.946336360 0.155439250 #END data_9.666095_C6O2H6_85x85_61_62501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.3323 _cell_length_b 5.4334 _cell_length_c 16.1386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900613800 0.220027900 0.075222090 C2 C 0.846640020 0.178289380 0.070658160 C3 C 0.825622010 -0.030285770 0.109108600 C4 C 0.858420710 -0.197081500 0.149625010 C5 C 0.912647900 -0.153631660 0.152680090 C6 C 0.934097270 0.055754660 0.115701540 O1 O 0.942778510 -0.322911740 0.193836420 O2 O 0.772128310 -0.061025600 0.106051900 H1 H 0.842681390 -0.358980960 0.180190510 H2 H 0.976273940 0.089637160 0.118417180 H3 H 0.917166980 0.382399540 0.046135970 H4 H 0.820334860 0.304307040 0.039218100 H5 H 0.978523660 -0.262635600 0.194091610 H6 H 0.764021620 -0.226056350 0.123656690 C7 C 0.394979610 0.787788530 0.086391450 C8 C 0.432197290 0.955744560 0.114414170 C9 C 0.415462990 1.155476940 0.162237060 C10 C 0.362278890 1.185216720 0.181737050 C11 C 0.325386900 1.016195840 0.152161300 C12 C 0.341515270 0.815633320 0.104547040 O3 O 0.273573660 1.057480220 0.171943220 O4 O 0.453202810 1.315387810 0.189548610 H7 H 0.348666850 1.338347890 0.219177530 H8 H 0.312710180 0.684778940 0.081449420 H9 H 0.407684590 0.632125980 0.049441290 H10 H 0.473768000 0.935767980 0.100613370 H11 H 0.254822940 0.906437980 0.161554930 H12 H 0.436964400 1.434008160 0.225786720 #END data_9.681270_C6O2H6_88x88_14_38017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6264 _cell_length_b 9.8647 _cell_length_c 11.2809 _cell_angle_alpha 90.0 _cell_angle_beta 57.2524 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304269780 0.996832470 0.651543050 C2 C 0.367567440 0.883359630 0.567838010 C3 C 0.445089980 0.799788060 0.598216930 C4 C 0.457135870 0.828629050 0.712205580 C5 C 0.392332500 0.942761650 0.795233120 C6 C 0.315390510 1.027692080 0.765257840 O1 O 0.406540520 0.979206030 0.903510370 O2 O 0.508363170 0.690585950 0.512410340 H1 H 0.520105960 0.764825110 0.733643420 H2 H 0.266496260 1.115826300 0.830733510 H3 H 0.244209310 1.062322440 0.628102540 H4 H 0.358958360 0.858533570 0.479525110 H5 H 0.443558340 0.903987610 0.926709520 H6 H 0.541129360 0.632123780 0.556259080 C7 C 0.195454930 0.493733520 0.851661250 C8 C 0.142605530 0.613392290 0.927472300 C9 C 0.067529870 0.698899310 0.895469960 C10 C 0.050947860 0.667554990 0.784915230 C11 C 0.108699370 0.549111180 0.707074290 C12 C 0.180143310 0.460669800 0.741029280 O3 O 0.091134210 0.511957120 0.600877100 O4 O 0.007457250 0.810007340 0.979237120 H7 H -0.010134790 0.732835190 0.762183710 H8 H 0.222228460 0.368497120 0.680560660 H9 H 0.251722320 0.425749670 0.877886040 H10 H 0.154278430 0.639854440 1.013486300 H11 H 0.069789510 0.592204130 0.567900370 H12 H -0.026382520 0.867959260 0.936048430 #END data_9.687805_C6O2H6_85x85_29_15999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.846 _cell_length_b 12.5156 _cell_length_c 5.0917 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174310690 0.688262340 0.413626440 C2 C 0.143065930 0.619873060 0.229133710 C3 C 0.091367850 0.660666560 0.048971130 C4 C 0.072311330 0.768584790 0.051878660 C5 C 0.105154090 0.836376200 0.236238110 C6 C 0.156165030 0.796568030 0.419244990 O1 O 0.084540160 0.941756250 0.229022130 O2 O 0.059815910 0.590420220 -0.123473420 H1 H 0.031901250 0.801352500 -0.085321310 H2 H 0.181622880 0.849464100 0.562560960 H3 H 0.214008950 0.657041800 0.555243610 H4 H 0.156789510 0.535712680 0.223282210 H5 H 0.101708430 0.972921430 0.391165160 H6 H 0.025940760 0.628154210 -0.237646090 C7 C 0.826859990 0.707029870 0.975090090 C8 C 0.828252180 0.817016470 1.009601300 C9 C 0.872229830 0.859936790 1.210687060 C10 C 0.912121130 0.793338490 1.379398500 C11 C 0.909415730 0.682944410 1.343348540 C12 C 0.866856820 0.639036860 1.140478110 O3 O 0.951040770 0.621801020 1.511434830 O4 O 0.875176870 0.968651010 1.231120510 H7 H 0.946914400 0.825459570 1.535156970 H8 H 0.865059270 0.553145220 1.112231970 H9 H 0.793508330 0.673181990 0.817872690 H10 H 0.797447000 0.870464360 0.882224150 H11 H 0.947811620 0.548944890 1.451757260 H12 H 0.898819860 0.987260170 1.394777870 #END data_9.695030_C6O2H6_OPLS_84_29_1706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.1125 _cell_length_b 5.2215 _cell_length_c 10.0424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830447800 0.246118700 0.160297170 C2 C 0.790278970 0.038959050 0.237356780 C3 C 0.858214020 -0.015664970 0.355262540 C4 C 0.964309260 0.135434920 0.395603550 C5 C 1.004881760 0.338547910 0.315678770 C6 C 0.937492830 0.396839170 0.197930930 O1 O 1.113470410 0.472618920 0.356530910 O2 O 0.823252110 -0.213139060 0.436866480 H1 H 1.016534030 0.092041940 0.486845410 H2 H 0.969286190 0.556053000 0.136341070 H3 H 0.777913820 0.290013560 0.069051740 H4 H 0.707000750 -0.078293080 0.207015020 H5 H 1.125970680 0.616028570 0.297645310 H6 H 0.750735240 -0.306790240 0.398464980 #END data_9.700105_C6O2H6_85x85_14_34600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1167 _cell_length_b 19.7953 _cell_length_c 7.1176 _cell_angle_alpha 90.0 _cell_angle_beta 44.6311 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204208450 0.991459970 0.660973960 C2 C 0.255266260 0.977278330 0.786816430 C3 C 0.281892260 1.030766300 0.881924120 C4 C 0.262823860 1.097382120 0.843836700 C5 C 0.213760250 1.110682850 0.713636110 C6 C 0.183555150 1.057762970 0.622072210 O1 O 0.195070220 1.176990480 0.685131360 O2 O 0.324602230 1.014953790 1.015393200 H1 H 0.281732030 1.139401500 0.918337470 H2 H 0.144646640 1.068243640 0.521912010 H3 H 0.181693140 0.950235420 0.588900640 H4 H 0.272200140 0.926013000 0.817273310 H5 H 0.154023240 1.178597460 0.603293160 H6 H 0.371904760 1.054547270 1.021754930 C7 C 0.625366760 0.225977180 0.368023600 C8 C 0.533490590 0.285990680 0.466229850 C9 C 0.619329980 0.346687710 0.404896700 C10 C 0.794507480 0.347095690 0.246885670 C11 C 0.884420570 0.286264100 0.151670540 C12 C 0.800447340 0.225267960 0.211280750 O3 O 1.056109560 0.289670730 -0.001097730 O4 O 0.524934210 0.404796980 0.506148010 H7 H 0.863321830 0.393869760 0.194644360 H8 H 0.870533850 0.177974710 0.138168020 H9 H 0.559582060 0.178667450 0.415427640 H10 H 0.397257240 0.287028080 0.590299350 H11 H 1.103081270 0.246125710 -0.084713090 H12 H 0.589612770 0.440211030 0.493835510 #END data_9.703510_C6O2H6_OPLS_101_61_2405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.7253 _cell_length_b 4.3058 _cell_length_c 10.6829 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865584840 0.208460040 0.971078470 C2 C 0.919575510 0.105640160 0.942756890 C3 C 0.927295210 -0.090737840 0.840123670 C4 C 0.881405560 -0.187109670 0.768592960 C5 C 0.827421510 -0.085128220 0.799550090 C6 C 0.819144960 0.114246920 0.900814510 O1 O 0.783850660 -0.183758780 0.725146090 O2 O 0.981175990 -0.178638260 0.812208360 H1 H 0.886816130 -0.334665520 0.687228060 H2 H 0.777020870 0.191954960 0.924786540 H3 H 0.859336540 0.362275260 1.050171860 H4 H 0.955868500 0.175881180 0.997141560 H5 H 0.754551190 -0.029618960 0.730124920 H6 H 0.980288230 -0.357190340 0.758053370 #END data_9.707395_C6O2H6_85x88_2_8708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.414 _cell_length_b 7.3187 _cell_length_c 11.7968 _cell_angle_alpha 64.7437 _cell_angle_beta 110.3134 _cell_angle_gamma 122.6836 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911994680 0.111142520 0.124256120 C2 C 0.792873770 0.095324160 0.009114090 C3 C 0.697037050 0.227717760 -0.047768660 C4 C 0.716679130 0.368893560 0.011683810 C5 C 0.832718600 0.377550350 0.129074880 C6 C 0.932562850 0.250196880 0.185689400 O1 O 0.843878150 0.516184920 0.183970950 O2 O 0.589454120 0.217487810 -0.164232660 H1 H 0.644771860 0.474365550 -0.031714280 H2 H 1.023281130 0.257936490 0.276806930 H3 H 0.988655800 0.011129520 0.168174320 H4 H 0.775412100 -0.012747120 -0.039069380 H5 H 0.954941040 0.541892560 0.248529160 H6 H 0.516936450 0.297495530 -0.186671830 C7 C 0.776307480 0.956391880 0.518234270 C8 C 0.641215480 0.741746990 0.577547750 C9 C 0.554949540 0.720208120 0.667389240 C10 C 0.600233140 0.912021300 0.695036930 C11 C 0.735801130 1.125998040 0.634199180 C12 C 0.824636360 1.149355250 0.545179290 O3 O 0.792483410 1.317261950 0.662832180 O4 O 0.427044240 0.506298170 0.727024780 H7 H 0.535290800 0.893506310 0.767027900 H8 H 0.929808590 1.316725750 0.499578260 H9 H 0.844518470 0.973876720 0.448784730 H10 H 0.602517050 0.590967870 0.556828820 H11 H 0.706138880 1.278513520 0.715061560 H12 H 0.351088310 0.519028640 0.765569910 #END data_9.737870_C6O2H6_OPLS_101_33_763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 5.4697 _cell_length_b 21.3402 _cell_length_c 4.5497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.919724230 0.892798640 0.989274120 C2 C 0.916003870 0.837112860 0.831489490 C3 C 1.100070500 0.825739730 0.625454730 C4 C 1.289070400 0.868667560 0.585632520 C5 C 1.288004530 0.924703810 0.743159080 C6 C 1.104004860 0.937002850 0.947431510 O1 O 1.470699520 0.966702000 0.683064540 O2 O 1.088157520 0.771072120 0.468997340 H1 H 1.433729020 0.860487040 0.427187000 H2 H 1.102997120 0.980822420 1.068254320 H3 H 0.776822850 0.902066600 1.148453700 H4 H 0.773370110 0.802584190 0.861683480 H5 H 1.483714720 0.994437660 0.849238580 H6 H 1.246770640 0.764012230 0.383336550 #END data_9.766965_C6O2H6_84x85_19_20839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 23.9287 _cell_length_b 9.8736 _cell_length_c 4.762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108970670 0.740849500 0.894117860 C2 C 0.149552310 0.792929890 1.073136330 C3 C 0.138149420 0.911513800 1.222991360 C4 C 0.086396820 0.974880390 1.199658270 C5 C 0.045682590 0.918920530 1.026118510 C6 C 0.056889370 0.802239330 0.869594750 O1 O -0.004957020 0.982933510 1.016673010 O2 O 0.176647210 0.970417080 1.396500480 H1 H 0.077847440 1.066688230 1.315886700 H2 H 0.025116380 0.759597530 0.733210630 H3 H 0.117808560 0.649934800 0.774613370 H4 H 0.189840520 0.743501880 1.093578940 H5 H -0.025554370 0.945456770 0.861347380 H6 H 0.212180270 0.928146520 1.360345310 C7 C 0.696339020 0.092240100 0.699434280 C8 C 0.721987920 0.195629620 0.849021250 C9 C 0.691248840 0.264985550 1.052953390 C10 C 0.635600350 0.231648400 1.103860610 C11 C 0.610846830 0.125917370 0.954801020 C12 C 0.640956820 0.055964280 0.750237780 O3 O 0.556688830 0.094689450 1.020736890 O4 O 0.717710520 0.366449680 1.195058770 H7 H 0.611037860 0.285045700 1.260004210 H8 H 0.621637230 -0.026476260 0.635107490 H9 H 0.719901410 0.038090750 0.540784360 H10 H 0.765031520 0.224022360 0.812104760 H11 H 0.542134370 0.039803050 0.870459380 H12 H 0.691870500 0.405986590 1.326528620 #END data_9.772750_C6O2H6_OPLS_101_92_4606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 +y,+x,-z 6 1/2+x,1/2-y,3/4-z 7 -y,-x,1/2-z 8 1/2-x,1/2+y,1/4-z _cell_length_a 5.1355 _cell_length_b 5.1355 _cell_length_c 42.5149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.829053770 0.364135350 0.032239460 C2 C 0.993198330 0.178381900 0.045282220 C3 C 0.947737960 0.094522930 0.076044120 C4 C 0.738276330 0.191633210 0.093216290 C5 C 0.576725240 0.379759830 0.079838050 C6 C 0.620706330 0.466622340 0.049199450 O1 O 0.380707790 0.474966720 0.098244470 O2 O 1.118468450 -0.081633140 0.088769900 H1 H 0.699850820 0.126942170 0.117043940 H2 H 0.495208900 0.613525860 0.038871930 H3 H 0.864353610 0.432064520 0.008484970 H4 H 1.158304030 0.100998910 0.032540540 H5 H 0.287623020 0.605713830 0.086550400 H6 H 1.115061820 -0.057406560 0.111219450 #END data_9.803695_C6O2H6_85x85_14_24278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6649 _cell_length_b 4.4892 _cell_length_c 46.2403 _cell_angle_alpha 90.0 _cell_angle_beta 25.1278 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320770270 0.768702520 0.820407840 C2 C 0.409478500 0.708321150 0.825984930 C3 C 0.281074330 0.504890240 0.875150020 C4 C 0.071799070 0.357832420 0.916506450 C5 C -0.016558230 0.424521040 0.910811550 C6 C 0.108327390 0.629118460 0.862393580 O1 O -0.231304860 0.286776350 0.955579210 O2 O 0.369946790 0.456425650 0.880360890 H1 H -0.030032070 0.199677950 0.954948260 H2 H 0.038737120 0.681219760 0.858216340 H3 H 0.418701040 0.927243350 0.782607380 H4 H 0.573558960 0.816406980 0.793845700 H5 H -0.252249930 0.320534820 0.940356580 H6 H 0.292563090 0.281868130 0.907610610 C7 C 0.053445020 0.371965620 0.693335790 C8 C 0.083901070 0.569431100 0.662959820 C9 C 0.309965000 0.719963930 0.604002920 C10 C 0.501518650 0.673771470 0.576273730 C11 C 0.466139540 0.477805610 0.608082160 C12 C 0.242125040 0.324488950 0.666694500 O3 O 0.659604460 0.444477410 0.579074790 O4 O 0.334768790 0.909519780 0.574935500 H7 H 0.679000470 0.786346800 0.530139580 H8 H 0.214912200 0.172663200 0.691420650 H9 H -0.121173700 0.253933330 0.738992330 H10 H -0.062023940 0.609408470 0.683516240 H11 H 0.625386620 0.269372760 0.598910050 H12 H 0.484157480 1.024692200 0.540437930 #END data_9.860235_C6O2H6_84x85_4_25670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 21.1449 _cell_length_b 5.1853 _cell_length_c 22.8565 _cell_angle_alpha 90.0 _cell_angle_beta 12.3121 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329413140 0.228666550 0.036161070 C2 C 0.262037550 0.237065830 0.156405010 C3 C 0.066790420 0.054340110 0.356092360 C4 C -0.053571610 -0.137357860 0.429486740 C5 C 0.011447160 -0.139481020 0.311188290 C6 C 0.205450740 0.042366670 0.111888110 O1 O -0.126897460 -0.321996970 0.402704220 O2 O 0.000322470 0.045282740 0.474590080 H1 H -0.202653730 -0.279447700 0.582549980 H2 H 0.254890580 0.039911660 0.020758010 H3 H 0.480564030 0.369810300 -0.118723470 H4 H 0.361215830 0.381799220 0.094896000 H5 H -0.018898000 -0.336999160 0.268916140 H6 H 0.038679290 0.213711240 0.455949210 C7 C 0.398494080 0.026499790 0.736339330 C8 C 0.127402100 -0.000671680 0.953245860 C9 C -0.100885220 0.172262290 1.172605480 C10 C -0.055650860 0.371722460 1.171561430 C11 C 0.216642330 0.393518530 0.953935100 C12 C 0.446328480 0.221915100 0.733898470 O3 O 0.244216470 0.586487250 0.969593730 O4 O -0.365101750 0.139751530 1.383035620 H7 H -0.230081190 0.508165060 1.339689560 H8 H 0.657545290 0.238837470 0.565393880 H9 H 0.576517560 -0.107010290 0.565557160 H10 H 0.087960930 -0.151996450 0.957250520 H11 H 0.453388330 0.613063430 0.786542720 H12 H -0.483993830 0.290709830 1.497704580 #END data_9.864390_C6O2H6_OPLS_105_33_1966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 7.5738 _cell_length_b 5.8057 _cell_length_c 12.4723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822474930 0.699014070 0.340819390 C2 C 0.762085320 0.536095270 0.413536380 C3 C 0.677356850 0.339001620 0.374934050 C4 C 0.649803150 0.309155030 0.265406090 C5 C 0.706838610 0.478002230 0.193811610 C6 C 0.795124510 0.673161320 0.230958600 O1 O 0.672001470 0.441669280 0.087677340 O2 O 0.628149710 0.176338610 0.448210170 H1 H 0.585060800 0.156733470 0.234068050 H2 H 0.840381850 0.803471620 0.175006370 H3 H 0.890325180 0.850883730 0.370065560 H4 H 0.782126280 0.555029330 0.498964530 H5 H 0.735811970 0.553251300 0.045781300 H6 H 0.559169150 0.061196020 0.411709550 #END data_9.868090_C6O2H6_OPLS_106_14_2459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 5.6101 _cell_length_b 7.9089 _cell_length_c 16.3795 _cell_angle_alpha 90.0 _cell_angle_beta 132.6223 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159457320 0.487994900 0.299756970 C2 C 0.474074560 0.550851090 0.371592050 C3 C 0.583109860 0.635417680 0.327430310 C4 C 0.380057090 0.655143940 0.212833520 C5 C 0.065564970 0.590365370 0.142169810 C6 C -0.046865320 0.506403320 0.185376710 O1 O -0.142626790 0.606179210 0.029658650 O2 O 0.891632460 0.698029220 0.400106720 H1 H 0.465962520 0.721268700 0.178723720 H2 H -0.291653910 0.457589750 0.129075640 H3 H 0.073217600 0.422715830 0.333724420 H4 H 0.635538220 0.537015960 0.460632340 H5 H -0.040213130 0.665954510 0.009250430 H6 H 0.934499880 0.749660910 0.357941620 #END data_9.869195_C6O2H6_84x84_33_16022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.4809 _cell_length_b 5.0173 _cell_length_c 23.3476 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347715530 0.267137160 0.862257950 C2 C 0.358143080 0.409747610 0.811361690 C3 C 0.450381950 0.626732950 0.808473360 C4 C 0.532120930 0.697687840 0.855577220 C5 C 0.520227110 0.552741920 0.906185530 C6 C 0.427823530 0.336321040 0.909897150 O1 O 0.602286260 0.631429430 0.951313780 O2 O 0.469654530 0.769540510 0.759125470 H1 H 0.604393000 0.864015640 0.852863680 H2 H 0.418473150 0.224944510 0.949545330 H3 H 0.276273080 0.098952400 0.864803500 H4 H 0.296630440 0.352457330 0.774168620 H5 H 0.601123510 0.489638570 0.979093090 H6 H 0.389185640 0.736238830 0.735006150 C7 C 0.092455310 0.224719940 0.597796950 C8 C 0.105583640 0.079038130 0.648181570 C9 C 0.198662660 -0.136954790 0.649758330 C10 C 0.278989560 -0.203262120 0.601958610 C11 C 0.264424070 -0.055250780 0.551866130 C12 C 0.170950030 0.159882310 0.549428900 O3 O 0.344645930 -0.130326430 0.505932780 O4 O 0.220738910 -0.282150250 0.698606350 H7 H 0.351900660 -0.368875870 0.603678400 H8 H 0.159526090 0.273674100 0.510187960 H9 H 0.020279170 0.392049170 0.596234020 H10 H 0.045526430 0.133003570 0.685982870 H11 H 0.341248030 0.011858740 0.478281040 H12 H 0.138669900 -0.262836740 0.722524290 #END data_9.883250_C6O2H6_88x88_15_152611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1678 _cell_length_b 10.1914 _cell_length_c 11.1734 _cell_angle_alpha 90.0 _cell_angle_beta 84.9382 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471615980 1.228903330 0.578321680 C2 C 0.438735320 1.118316200 0.629834680 C3 C 0.396189760 1.043169190 0.561558140 C4 C 0.388401590 1.076412340 0.442270190 C5 C 0.422706520 1.186686770 0.391702580 C6 C 0.464373090 1.263982580 0.459755980 O1 O 0.414312300 1.226673400 0.277118000 O2 O 0.361899850 0.938579980 0.616289940 H1 H 0.353989280 1.019194100 0.390158850 H2 H 0.489991110 1.349570520 0.418946310 H3 H 0.504216900 1.288345280 0.631404820 H4 H 0.444301470 1.090232610 0.721881640 H5 H 0.394362040 1.156381300 0.233837680 H6 H 0.344565230 0.884130670 0.555061140 C7 C 0.223091330 1.230408090 0.325749710 C8 C 0.192878090 1.116143460 0.374666990 C9 C 0.151826150 1.039684910 0.304816010 C10 C 0.142840850 1.075609590 0.186573380 C11 C 0.174719630 1.189387850 0.138462980 C12 C 0.214773330 1.267989510 0.208189330 O3 O 0.166324040 1.230109280 0.023940740 O4 O 0.120117460 0.931492600 0.357212670 H7 H 0.109964520 1.016660740 0.133033170 H8 H 0.238508270 1.356293280 0.169348370 H9 H 0.254440580 1.290896610 0.380127930 H10 H 0.199242120 1.086219010 0.465960420 H11 H 0.144817550 1.159341800 -0.016476300 H12 H 0.099738860 0.880030900 0.297046940 #END data_9.912890_C6O2H6_OPLS_101_14_253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1313 _cell_length_b 4.7059 _cell_length_c 13.2176 _cell_angle_alpha 90.0 _cell_angle_beta 66.3486 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862885240 0.010198970 0.649559600 C2 C 0.829108180 0.175641680 0.743567550 C3 C 0.717876480 0.374712970 0.769969740 C4 C 0.646566320 0.415740710 0.700339720 C5 C 0.679928090 0.243315550 0.607502870 C6 C 0.789356240 0.041096900 0.580865290 O1 O 0.596894730 0.274910630 0.548375710 O2 O 0.682724850 0.523744530 0.865826040 H1 H 0.559785980 0.568781350 0.719770660 H2 H 0.814880260 -0.093315580 0.508781280 H3 H 0.948051810 -0.146543920 0.629127190 H4 H 0.884197210 0.150393390 0.798196450 H5 H 0.638242170 0.161095920 0.482551060 H6 H 0.609030930 0.659979540 0.871915330 #END data_9.920525_C6O2H6_85x85_29_11948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 26.027 _cell_length_b 5.1813 _cell_length_c 8.2599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080015350 0.365665130 0.577764300 C2 C 0.044010320 0.531607300 0.510384170 C3 C 0.060775300 0.727297550 0.406668460 C4 C 0.112873870 0.757393830 0.372915290 C5 C 0.148203730 0.582020550 0.436200100 C6 C 0.132119110 0.387309210 0.541221560 O1 O 0.198065500 0.606310300 0.386377400 O2 O 0.024407180 0.888596870 0.343680630 H1 H 0.126562210 0.908852430 0.293199920 H2 H 0.159714780 0.251669220 0.590673460 H3 H 0.067303350 0.213969610 0.658737790 H4 H 0.003401810 0.513709260 0.535984380 H5 H 0.219864840 0.511104970 0.459139970 H6 H 0.040534000 0.997363390 0.264011040 C7 C 0.326230330 0.873491400 0.345251200 C8 C 0.289900440 1.038543760 0.411855010 C9 C 0.305986870 1.229060190 0.520254800 C10 C 0.357866170 1.256489350 0.558294790 C11 C 0.393454310 1.082106400 0.495544870 C12 C 0.378025130 0.891761320 0.386489000 O3 O 0.442974460 1.102151150 0.549912290 O4 O 0.269259220 1.387895050 0.583672810 H7 H 0.371111620 1.404392910 0.641316820 H8 H 0.405853080 0.756505800 0.338018730 H9 H 0.313983720 0.725340270 0.261047600 H10 H 0.249492770 1.022863430 0.382721460 H11 H 0.466011050 1.031998830 0.470115090 H12 H 0.285231530 1.496187170 0.663913400 #END data_9.926085_C6O2H6_85x85_19_27861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6237 _cell_length_b 20.0353 _cell_length_c 3.959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786391500 0.854709790 0.449310400 C2 C 0.697756390 0.831794070 0.577362610 C3 C 0.690298200 0.765173530 0.678810160 C4 C 0.770841560 0.722615210 0.655927730 C5 C 0.859028420 0.746372160 0.523380730 C6 C 0.867532240 0.812710060 0.420584850 O1 O 0.934265140 0.701581870 0.495069190 O2 O 0.601850470 0.744167970 0.801703480 H1 H 0.766080570 0.670693880 0.731694550 H2 H 0.936261820 0.831120160 0.318149520 H3 H 0.792755620 0.906305110 0.370072390 H4 H 0.634349370 0.863980580 0.600292620 H5 H 0.989777490 0.724815020 0.401098270 H6 H 0.610124380 0.699895920 0.891883950 C7 C 0.948299450 0.006815390 0.735772870 C8 C 0.993596920 -0.052998020 0.819365080 C9 C 1.092079920 -0.062371020 0.732930570 C10 C 1.143432680 -0.013069180 0.558864950 C11 C 1.097060310 0.047042350 0.480979610 C12 C 0.998979560 0.057288010 0.567545940 O3 O 1.152369400 0.094602290 0.322105110 O4 O 1.135247360 -0.121143920 0.826532100 H7 H 1.219571870 -0.019817740 0.486442940 H8 H 0.963285380 0.104261830 0.508519120 H9 H 0.872122210 0.014616080 0.804027410 H10 H 0.955236450 -0.092107480 0.953818240 H11 H 1.108158660 0.127535990 0.231465980 H12 H 1.204491280 -0.116569860 0.783333120 #END data_9.929055_C6O2H6_85x85_61_42921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.7462 _cell_length_b 14.1142 _cell_length_c 7.453 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660528200 0.766092100 0.083210210 C2 C 0.686901440 0.678655940 0.046650460 C3 C 0.747788740 0.675266440 -0.012999520 C4 C 0.781304350 0.758371800 -0.037286020 C5 C 0.754299430 0.845481770 0.002602330 C6 C 0.693583390 0.849982420 0.062261960 O1 O 0.790158610 0.924347480 -0.018053060 O2 O 0.772334060 0.588059020 -0.047614440 H1 H 0.828505070 0.757055950 -0.084266010 H2 H 0.672736330 0.917825460 0.093580700 H3 H 0.613333130 0.769275070 0.129534570 H4 H 0.661697970 0.613153440 0.063228110 H5 H 0.763582000 0.978855050 -0.013729660 H6 H 0.813368430 0.597530710 -0.092755450 C7 C 0.032636180 0.621746220 0.178048030 C8 C 0.005179900 0.611696720 0.345041090 C9 C -0.058462930 0.598796630 0.354427850 C10 C -0.093831250 0.596067490 0.198757360 C11 C -0.065450210 0.606857910 0.032175630 C12 C -0.001974960 0.619605530 0.020659060 O3 O -0.102654790 0.604271170 -0.115381240 O4 O -0.083941620 0.588520570 0.520846530 H7 H -0.143237610 0.585851330 0.203626320 H8 H 0.019978950 0.628078890 -0.109068000 H9 H 0.081972590 0.631643990 0.169658450 H10 H 0.031637410 0.613328600 0.467925460 H11 H -0.077176070 0.605266570 -0.220974900 H12 H -0.127476040 0.579263320 0.504971330 #END data_9.939370_C6O2H6_88x88_15_111497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.8557 _cell_length_b 10.1899 _cell_length_c 11.1096 _cell_angle_alpha 90.0 _cell_angle_beta 38.4201 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226014110 1.223492680 0.875256690 C2 C 0.194064220 1.111201170 0.989850530 C3 C 0.150436590 1.038772660 1.009571050 C4 C 0.140599050 1.076392810 0.911344550 C5 C 0.174490160 1.187629150 0.793339620 C6 C 0.217079680 1.262503300 0.775741450 O1 O 0.165829600 1.229823290 0.696531670 O2 O 0.116969990 0.932537650 1.130736780 H1 H 0.105487810 1.021023080 0.930091650 H2 H 0.242299020 1.348992970 0.684879600 H3 H 0.259400890 1.280936490 0.861093720 H4 H 0.201149770 1.079803050 1.066650730 H5 H 0.142727010 1.163208120 0.700149660 H6 H 0.101051180 0.877804370 1.100325300 C7 C 0.029888200 0.266400650 0.361929860 C8 C 0.060964400 0.379344210 0.248936930 C9 C 0.102112650 0.455700600 0.235596990 C10 C 0.110734060 0.420477980 0.337359170 C11 C 0.077798680 0.308285640 0.453427570 C12 C 0.037564470 0.229903290 0.465163630 O3 O 0.085766400 0.268655070 0.553143830 O4 O 0.134245790 0.563023540 0.117239520 H7 H 0.143841470 0.479012030 0.323911340 H8 H 0.013035650 0.142781990 0.554665030 H9 H -0.001612730 0.206103410 0.371293250 H10 H 0.055052880 0.408485690 0.168719940 H11 H 0.102895160 0.343477940 0.559791810 H12 H 0.157661310 0.610490870 0.129336600 #END data_9.968145_C6O2H6_84x85_14_54437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4758 _cell_length_b 4.8149 _cell_length_c 21.6259 _cell_angle_alpha 90.0 _cell_angle_beta 134.7579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881769940 0.049439470 0.170913320 C2 C 0.937212600 0.098778330 0.139410080 C3 C 0.900245250 -0.066381920 0.071810380 C4 C 0.808937630 -0.277375930 0.036239310 C5 C 0.751107170 -0.317053700 0.066478330 C6 C 0.788312030 -0.156302070 0.134855780 O1 O 0.656003700 -0.515491470 0.025727640 O2 O 0.956836230 -0.042140050 0.041607880 H1 H 0.781373770 -0.405961090 -0.015613460 H2 H 0.743128130 -0.189081870 0.158293210 H3 H 0.910976510 0.175183110 0.223854180 H4 H 1.010255360 0.259299370 0.168024930 H5 H 0.650347530 -0.571381840 0.065721750 H6 H 1.005057660 0.128970880 0.062472850 C7 C 0.445374420 0.182589640 0.783968600 C8 C 0.321126870 0.194205820 0.700317750 C9 C 0.225837590 0.013198040 0.677663530 C10 C 0.256224000 -0.183951840 0.736875500 C11 C 0.381284200 -0.191658540 0.820687820 C12 C 0.476884080 -0.008917240 0.844746650 O3 O 0.404025820 -0.380865380 0.877428840 O4 O 0.103298250 0.037071260 0.595894190 H7 H 0.183494300 -0.326686700 0.720174470 H8 H 0.573711860 -0.014038450 0.910281960 H9 H 0.519495710 0.324091810 0.802236120 H10 H 0.295549800 0.342347930 0.652667790 H11 H 0.496014220 -0.417480610 0.922372460 H12 H 0.056980490 -0.134032110 0.580763290 #END data_9.997170_C6O2H6_OPLS_85_14_359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9851 _cell_length_b 4.0996 _cell_length_c 21.6088 _cell_angle_alpha 90.0 _cell_angle_beta 145.5761 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147718720 0.837678320 0.625705640 C2 C 0.306021580 0.971567870 0.729651200 C3 C 0.261039720 1.022933360 0.773396180 C4 C 0.058417880 0.950735930 0.712416050 C5 C -0.099561230 0.820508170 0.607520750 C6 C -0.055714910 0.762107790 0.563572390 O1 O -0.294155290 0.749711190 0.552307510 O2 O 0.423768620 1.139869230 0.877931550 H1 H 0.021596980 0.986538910 0.745562720 H2 H -0.178681930 0.659754180 0.482088010 H3 H 0.182107340 0.793856470 0.591664290 H4 H 0.464351850 1.031250480 0.778500990 H5 H -0.378124540 0.631733020 0.487065830 H6 H 0.364121050 1.204970190 0.892143120 #END