# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 05:12:16 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 031  031  '(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate'  ligand  81  42  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_031
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 031  O39   O  O2    0  -0.460  -6.8256   1.2093  -3.3395
 031  C40   C  CH3   0  -0.440  -8.2123   1.2019  -3.0492
 031  C2    C  CR6   0   0.398  -5.9565   1.3275  -2.3296
 031  C3    C  CR16  0  -0.354  -6.3224   1.4297  -0.9878
 031  C4    C  CR16  0  -0.223  -5.3454   1.5573  -0.0147
 031  C5    C  CR6   0  -0.214  -4.0050   1.5750  -0.3686
 031  C6    C  CR16  0  -0.231  -3.6325   1.4779  -1.7084
 031  C7    C  CR16  0  -0.328  -4.6020   1.3514  -2.6802
 031  S8    S  S     0   1.377  -2.7663   1.6806   0.8828
 031  O9    O  OS    0  -0.650  -1.6059   2.3192   0.2781
 031  O10   O  OS    0  -0.648  -3.3795   2.2686   2.0637
 031  N11   N  N     0  -0.600  -2.3290   0.1412   1.2576
 031  C12   C  CH2   0  -0.281  -2.9454  -0.5817   2.3628
 031  C13   C  CH1   0  -0.099  -3.7283  -1.8228   1.9389
 031  C14   C  CH2   0  -0.474  -4.4848  -2.4290   3.1330
 031  N15   N  NH1   0  -0.619  -4.7984  -1.5208   1.0135
 031  C45   C  C     0   0.525  -6.0369  -1.5148   1.5444
 031  O46   O  O     0  -0.484  -7.0708  -1.2683   0.9492
 031  C47   C  CH2   0  -0.588  -5.8950  -1.8568   3.0142
 031  C16   C  CH2   0  -0.350  -1.3097  -0.5079   0.4452
 031  C17   C  CH1   0   0.043   0.1038  -0.3501   1.0022
 031  O18   O  OH1   0  -0.657   0.2863  -1.0659   2.2046
 031  C19   C  CH1   0  -0.103   1.1672  -0.6980  -0.0482
 031  N20   N  NH1   0  -0.662   2.4759  -0.4793   0.5198
 031  C21   C  C     0   0.761   3.4925   0.0789  -0.1701
 031  O22   O  O     0  -0.505   3.3902   0.6767  -1.2196
 031  O23   O  O2    0  -0.499   4.6449  -0.0915   0.4884
 031  C24   C  CH2   0  -0.461   7.0405  -0.2307   0.5780
 031  C25   C  CH1   0   0.049   5.8405   0.3865  -0.1204
 031  C26   C  CH2   0  -0.508   6.0528   1.9000   0.0136
 031  C27   C  CH1   0   0.060   7.5712   2.0747   0.1017
 031  O28   O  O2    0  -0.502   7.9485   2.6457   1.3408
 031  C29   C  CH2   0  -0.179   9.2782   2.2347   1.5847
 031  C30   C  CH2   0  -0.480   9.3702   0.7820   1.0964
 031  C31   C  CH1   0  -0.292   8.1919   0.6616   0.1214
 031  C32   C  CH2   0  -0.557   1.0402  -2.1292  -0.6032
 031  C33   C  CR16  0  -0.294   1.8951  -2.0704  -2.9640
 031  C34   C  CR16  0  -0.243   2.8937  -2.2608  -3.9079
 031  C35   C  CR16  0  -0.272   4.1194  -2.7938  -3.5281
 031  C36   C  CR16  0  -0.235   4.3318  -3.1437  -2.2016
 031  C37   C  CR16  0  -0.308   3.3257  -2.9587  -1.2623
 031  C38   C  CR6   0   0.147   2.0983  -2.4135  -1.6297
 031  H40   H  HCH3  0   0.232  -8.4908   0.3528  -2.4204
 031  H40A  H  HCH3  0   0.236  -8.5279   2.1261  -2.5598
 031  H40B  H  HCH3  0   0.265  -8.7247   1.1148  -4.0035
 031  H3    H  HCR6  0   0.288  -7.3576   1.4138  -0.6788
 031  H4    H  HCR6  0   0.283  -5.6490   1.6444   1.0193
 031  H6    H  HCR6  0   0.282  -2.5926   1.5124  -2.0047
 031  H7    H  HCR6  0   0.278  -4.3198   1.2815  -3.7229
 031  H12   H  HCH2  0   0.264  -2.1684  -0.8786   3.0695
 031  H12A  H  HCH2  0   0.269  -3.6075   0.0952   2.9007
 031  H13   H  HCH1  0   0.270  -3.0544  -2.5591   1.4958
 031  H14   H  HCH2  0   0.265  -4.5077  -3.5145   3.0388
 031  H14A  H  HCH2  0   0.261  -4.0052  -2.1915   4.0822
 031  HN15  H  HNH1  0   0.395  -4.6333  -1.2877   0.0465
 031  H47   H  HCH2  0   0.279  -6.6749  -2.5481   3.3305
 031  H47A  H  HCH2  0   0.274  -6.0225  -0.9406   3.5973
 031  H16   H  HCH2  0   0.271  -1.5725  -1.5653   0.3611
 031  H16A  H  HCH2  0   0.276  -1.3461  -0.1287  -0.5777
 031  H17   H  HCH1  0   0.259   0.2524   0.6997   1.2629
 031  HO18  H  HOH1  0   0.449   0.0859  -1.9970   2.0591
 031  H19   H  HCH1  0   0.271   1.0470   0.0061  -0.8743
 031  HN20  H  HNH1  0   0.390   2.7067  -0.9972   1.3545
 031  H24   H  HCH2  0   0.234   6.9152  -0.1556   1.6629
 031  H24A  H  HCH2  0   0.249   7.1836  -1.2836   0.3305
 031  H25   H  HCH1  0   0.240   5.8457   0.1026  -1.1768
 031  H26   H  HCH2  0   0.254   5.6143   2.4505  -0.8172
 031  H26A  H  HCH2  0   0.249   5.5859   2.2600   0.9337
 031  H27   H  HCH1  0   0.225   7.9690   2.6764  -0.7264
 031  H29   H  HCH2  0   0.202   9.9883   2.8654   1.0335
 031  H29A  H  HCH2  0   0.231   9.4854   2.3498   2.6493
 031  H30   H  HCH2  0   0.245  10.3303   0.5860   0.6203
 031  H30A  H  HCH2  0   0.241   9.2701   0.0765   1.9227
 031  H31   H  HCH1  0   0.256   8.5177   0.3674  -0.8785
 031  H32   H  HCH2  0   0.249   1.1122  -2.8550   0.2125
 031  H32A  H  HCH2  0   0.267   0.0516  -2.2550  -1.0507
 031  H34   H  HCR6  0   0.251   2.7155  -1.9919  -4.9414
 031  H35   H  HCR6  0   0.251   4.9009  -2.9391  -4.2630
 031  H36   H  HCR6  0   0.249   5.2815  -3.5635  -1.8950
 031  H37   H  HCR6  0   0.247   3.4997  -3.2414  -0.2308
 031  H33   H  HCR6  0   0.242   0.9446  -1.6468  -3.2680

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 031  C40  O39   single    1.417  0.020  1.417
 031  C2   O39   single    1.338  0.020  1.338
 031  C40  H40   single    0.970  0.020  1.090
 031  C40  H40A  single    0.970  0.020  1.090
 031  C40  H40B  single    0.970  0.020  1.090
 031  C3   C2    aromatic  1.395  0.020  1.395
 031  C2   C7    aromatic  1.399  0.020  1.399
 031  C4   C3    aromatic  1.385  0.020  1.385
 031  C3   H3    single    0.930  0.020  1.080
 031  C4   C5    aromatic  1.386  0.020  1.386
 031  C4   H4    single    0.930  0.020  1.080
 031  S8   C5    single    1.764  0.020  1.764
 031  C5   C6    aromatic  1.394  0.020  1.394
 031  C6   C7    aromatic  1.379  0.020  1.379
 031  C6   H6    single    0.930  0.020  1.080
 031  C7   H7    single    0.930  0.020  1.080
 031  O10  S8    double    1.455  0.020  1.455
 031  N11  S8    single    1.644  0.020  1.644
 031  S8   O9    double    1.456  0.020  1.456
 031  C12  N11   single    1.457  0.020  1.457
 031  N11  C16   single    1.456  0.020  1.456
 031  C13  C12   single    1.527  0.020  1.527
 031  C12  H12   single    0.970  0.020  1.090
 031  C12  H12A  single    0.970  0.020  1.090
 031  N15  C13   single    1.447  0.020  1.447
 031  C14  C13   single    1.538  0.020  1.538
 031  C13  H13   single    0.970  0.020  1.090
 031  C47  C14   single    1.527  0.020  1.527
 031  C14  H14   single    0.970  0.020  1.090
 031  C14  H14A  single    0.970  0.020  1.090
 031  C45  N15   single    1.347  0.020  1.347
 031  N15  HN15  single    0.860  0.020  1.020
 031  O46  C45   double    1.218  0.020  1.218
 031  C45  C47   single    1.516  0.020  1.516
 031  C47  H47   single    0.970  0.020  1.090
 031  C47  H47A  single    0.970  0.020  1.090
 031  C17  C16   single    1.527  0.020  1.527
 031  C16  H16   single    0.970  0.020  1.090
 031  C16  H16A  single    0.970  0.020  1.090
 031  C17  C19   single    1.535  0.020  1.535
 031  C17  O18   single    1.411  0.020  1.411
 031  C17  H17   single    0.970  0.020  1.090
 031  O18  HO18  single    0.850  0.020  0.980
 031  N20  C19   single    1.443  0.020  1.443
 031  C19  C32   single    1.540  0.020  1.540
 031  C19  H19   single    0.970  0.020  1.090
 031  C21  N20   single    1.349  0.020  1.349
 031  N20  HN20  single    0.860  0.020  1.020
 031  O22  C21   double    1.212  0.020  1.212
 031  O23  C21   single    1.338  0.020  1.338
 031  C25  O23   single    1.424  0.020  1.424
 031  C25  C24   single    1.519  0.020  1.519
 031  C24  C31   single    1.527  0.020  1.527
 031  C24  H24   single    0.970  0.020  1.090
 031  C24  H24A  single    0.970  0.020  1.090
 031  C26  C25   single    1.534  0.020  1.534
 031  C25  H25   single    0.970  0.020  1.090
 031  C26  C27   single    1.531  0.020  1.531
 031  C26  H26   single    0.970  0.020  1.090
 031  C26  H26A  single    0.970  0.020  1.090
 031  C27  C31   single    1.544  0.020  1.544
 031  C27  O28   single    1.416  0.020  1.416
 031  C27  H27   single    0.970  0.020  1.090
 031  O28  C29   single    1.413  0.020  1.413
 031  C30  C29   single    1.535  0.020  1.535
 031  C29  H29   single    0.970  0.020  1.090
 031  C29  H29A  single    0.970  0.020  1.090
 031  C31  C30   single    1.534  0.020  1.534
 031  C30  H30   single    0.970  0.020  1.090
 031  C30  H30A  single    0.970  0.020  1.090
 031  C31  H31   single    0.970  0.020  1.090
 031  C32  C38   single    1.501  0.020  1.501
 031  C32  H32   single    0.970  0.020  1.090
 031  C32  H32A  single    0.970  0.020  1.090
 031  C38  C33   aromatic  1.393  0.020  1.393
 031  C33  C34   aromatic  1.387  0.020  1.387
 031  C33  H33   single    0.930  0.020  1.080
 031  C35  C34   aromatic  1.389  0.020  1.389
 031  C34  H34   single    0.930  0.020  1.080
 031  C36  C35   aromatic  1.388  0.020  1.388
 031  C35  H35   single    0.930  0.020  1.080
 031  C37  C36   aromatic  1.389  0.020  1.389
 031  C36  H36   single    0.930  0.020  1.080
 031  C37  C38   aromatic  1.392  0.020  1.392
 031  C37  H37   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 031  C2    O39  C40   118.79  3.000
 031  H40B  C40  H40A  108.97  3.000
 031  H40B  C40  H40   108.84  3.000
 031  H40A  C40  H40   109.03  3.000
 031  H40B  C40  O39   106.38  3.000
 031  H40A  C40  O39   111.73  3.000
 031  H40   C40  O39   111.80  3.000
 031  C7    C2   C3    119.59  3.000
 031  C7    C2   O39   116.18  3.000
 031  C3    C2   O39   124.23  3.000
 031  H3    C3   C4    118.45  3.000
 031  H3    C3   C2    121.70  3.000
 031  C4    C3   C2    119.85  3.000
 031  H4    C4   C5    120.97  3.000
 031  H4    C4   C3    118.77  3.000
 031  C5    C4   C3    120.26  3.000
 031  S8    C5   C6    119.90  3.000
 031  C6    C5   C4    120.18  3.000
 031  S8    C5   C4    119.91  3.000
 031  H6    C6   C7    119.07  3.000
 031  H6    C6   C5    121.19  3.000
 031  C7    C6   C5    119.74  3.000
 031  H7    C7   C6    120.11  3.000
 031  H7    C7   C2    119.51  3.000
 031  C6    C7   C2    120.38  3.000
 031  N11   S8   O10   107.80  3.000
 031  N11   S8   O9    107.06  3.000
 031  O10   S8   O9    119.72  3.000
 031  O9    S8   C5    106.93  3.000
 031  N11   S8   C5    107.01  3.000
 031  O10   S8   C5    107.71  3.000
 031  C16   N11  C12   119.87  3.000
 031  C16   N11  S8    118.46  3.000
 031  C12   N11  S8    121.67  3.000
 031  H12A  C12  H12   106.38  3.000
 031  H12A  C12  C13   109.30  3.000
 031  H12   C12  C13   108.88  3.000
 031  H12A  C12  N11   108.87  3.000
 031  H12   C12  N11   108.96  3.000
 031  C13   C12  N11   114.16  3.000
 031  H13   C13  N15   109.73  3.000
 031  H13   C13  C14   110.66  3.000
 031  N15   C13  C14   102.42  3.000
 031  H13   C13  C12   110.13  3.000
 031  C14   C13  C12   110.91  3.000
 031  N15   C13  C12   112.78  3.000
 031  H14A  C14  H14   107.56  3.000
 031  H14A  C14  C47   113.12  3.000
 031  H14   C14  C47   110.31  3.000
 031  H14A  C14  C13   111.96  3.000
 031  H14   C14  C13   109.63  3.000
 031  C47   C14  C13   104.25  3.000
 031  HN15  N15  C45   121.83  3.000
 031  HN15  N15  C13   122.73  3.000
 031  C45   N15  C13   115.39  3.000
 031  C47   C45  O46   126.79  3.000
 031  C47   C45  N15   107.16  3.000
 031  O46   C45  N15   126.05  3.000
 031  H47A  C47  H47   107.06  3.000
 031  H47A  C47  C45   108.50  3.000
 031  H47   C47  C45   110.97  3.000
 031  H47A  C47  C14   112.35  3.000
 031  H47   C47  C14   113.63  3.000
 031  C45   C47  C14   104.27  3.000
 031  H16A  C16  H16   104.84  3.000
 031  H16A  C16  C17   109.68  3.000
 031  H16   C16  C17   110.52  3.000
 031  H16A  C16  N11   110.16  3.000
 031  H16   C16  N11   107.81  3.000
 031  C17   C16  N11   113.47  3.000
 031  H17   C17  C19   106.68  3.000
 031  H17   C17  O18   105.46  3.000
 031  C19   C17  O18   112.25  3.000
 031  H17   C17  C16   108.20  3.000
 031  O18   C17  C16   112.21  3.000
 031  C19   C17  C16   111.61  3.000
 031  HO18  O18  C17   109.55  3.000
 031  H19   C19  C32   108.50  3.000
 031  H19   C19  N20   107.45  3.000
 031  C32   C19  N20   110.94  3.000
 031  H19   C19  C17   107.18  3.000
 031  C32   C19  C17   113.58  3.000
 031  N20   C19  C17   108.94  3.000
 031  HN20  N20  C21   117.57  3.000
 031  HN20  N20  C19   117.07  3.000
 031  C21   N20  C19   123.00  3.000
 031  O23   C21  O22   124.16  3.000
 031  O23   C21  N20   110.16  3.000
 031  O22   C21  N20   125.66  3.000
 031  C25   O23  C21   118.03  3.000
 031  H24A  C24  H24   107.82  3.000
 031  H24A  C24  C31   113.41  3.000
 031  H24   C24  C31   110.03  3.000
 031  H24A  C24  C25   113.04  3.000
 031  H24   C24  C25   109.71  3.000
 031  C31   C24  C25   102.75  3.000
 031  H25   C25  C26   109.86  3.000
 031  H25   C25  C24   109.56  3.000
 031  C26   C25  C24   104.55  3.000
 031  H25   C25  O23   109.25  3.000
 031  C26   C25  O23   114.20  3.000
 031  C24   C25  O23   109.28  3.000
 031  H26A  C26  H26   107.69  3.000
 031  H26A  C26  C27   109.74  3.000
 031  H26   C26  C27   112.68  3.000
 031  H26A  C26  C25   109.84  3.000
 031  H26   C26  C25   112.11  3.000
 031  C27   C26  C25   104.77  3.000
 031  H27   C27  C31   111.44  3.000
 031  H27   C27  O28   110.03  3.000
 031  C31   C27  O28   104.53  3.000
 031  H27   C27  C26   112.24  3.000
 031  O28   C27  C26   111.15  3.000
 031  C31   C27  C26   107.16  3.000
 031  C29   O28  C27   106.53  3.000
 031  H29A  C29  H29   107.84  3.000
 031  H29A  C29  C30   113.51  3.000
 031  H29   C29  C30   110.19  3.000
 031  H29A  C29  O28   108.46  3.000
 031  H29   C29  O28   110.78  3.000
 031  C30   C29  O28   106.07  3.000
 031  H30A  C30  H30   107.18  3.000
 031  H30A  C30  C31   111.10  3.000
 031  H30   C30  C31   112.65  3.000
 031  H30A  C30  C29   111.44  3.000
 031  H30   C30  C29   111.22  3.000
 031  C31   C30  C29   103.32  3.000
 031  H31   C31  C30   111.95  3.000
 031  H31   C31  C27   110.79  3.000
 031  C30   C31  C27   104.19  3.000
 031  H31   C31  C24   109.97  3.000
 031  C30   C31  C24   115.79  3.000
 031  C27   C31  C24   103.63  3.000
 031  H32A  C32  H32   106.77  3.000
 031  H32A  C32  C38   109.62  3.000
 031  H32   C32  C38   109.73  3.000
 031  H32A  C32  C19   109.23  3.000
 031  H32   C32  C19   110.02  3.000
 031  C38   C32  C19   111.36  3.000
 031  H33   C33  C38   119.53  3.000
 031  H33   C33  C34   119.60  3.000
 031  C38   C33  C34   120.87  3.000
 031  H34   C34  C35   120.09  3.000
 031  H34   C34  C33   119.80  3.000
 031  C35   C34  C33   120.11  3.000
 031  H35   C35  C36   120.29  3.000
 031  H35   C35  C34   120.18  3.000
 031  C36   C35  C34   119.53  3.000
 031  H36   C36  C37   119.70  3.000
 031  H36   C36  C35   120.17  3.000
 031  C37   C36  C35   120.12  3.000
 031  H37   C37  C38   119.67  3.000
 031  H37   C37  C36   119.52  3.000
 031  C38   C37  C36   120.81  3.000
 031  C37   C38  C33   118.55  3.000
 031  C37   C38  C32   121.00  3.000
 031  C33   C38  C32   120.37  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 031  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 031  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 031  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 031  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 031  CONST_05  C7    C2   C3   C4     0.00   0.0  0
 031  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 031  CONST_07  C36   C37  C38  C33    0.00   0.0  0
 031  CONST_08  C36   C35  C34  C33    0.00   0.0  0
 031  CONST_09  C37   C38  C33  C34    0.00   0.0  0
 031  CONST_10  C37   C36  C35  C34    0.00   0.0  0
 031  CONST_11  C38   C33  C34  C35    0.00   0.0  0
 031  CONST_12  C38   C37  C36  C35    0.00   0.0  0
 031  CONST_13  C47   C45  N15  C13    0.00   0.0  0
 031  CONST_14  C4    C3   C2   O39  180.00   0.0  0
 031  CONST_15  C6    C7   C2   O39  180.00   0.0  0
 031  CONST_16  S8    C5   C4   C3   180.00   0.0  0
 031  CONST_17  S8    C5   C6   C7   180.00   0.0  0
 031  CONST_18  C34   C33  C38  C32  180.00   0.0  0
 031  CONST_19  C36   C37  C38  C32  180.00   0.0  0
 031  CONST_20  O46   C45  N15  C13  180.00   0.0  0
 031  CONST_21  H4    C4   C3   C2   180.00   0.0  0
 031  CONST_22  H6    C6   C7   C2   180.00   0.0  0
 031  CONST_23  H7    C7   C2   C3   180.00   0.0  0
 031  CONST_24  H3    C3   C4   C5   180.00   0.0  0
 031  CONST_25  H37   C37  C38  C33  180.00   0.0  0
 031  CONST_26  H35   C35  C34  C33  180.00   0.0  0
 031  CONST_27  H36   C36  C35  C34  180.00   0.0  0
 031  CONST_28  H33   C33  C34  C35  180.00   0.0  0
 031  CONST_29  H34   C34  C35  C36  180.00   0.0  0
 031  CONST_30  HN15  N15  C45  C47  180.00   0.0  0
 031  Var_01    C45   C47  C14  C13   24.25  30.0  1
 031  Var_02    N15   C45  C47  C14  -15.38  30.0  1
 031  Var_03    C30   C29  O28  C27  -38.31  30.0  1
 031  Var_04    C31   C30  C29  O28   20.93  30.0  1
 031  Var_05    C3    C2   O39  C40    0.82  30.0  3
 031  Var_06    O10   S8   C5   C4   -22.82  30.0  2
 031  Var_07    C33   C38  C32  C19  -86.02  30.0  2
 031  Var_08    C12   N11  S8   C5   -94.07  30.0  2
 031  Var_09    C13   C12  N11  S8   116.50  30.0  2
 031  Var_10    H40   C40  O39  C2   -62.23  30.0  3
 031  Var_11    C17   C16  N11  S8    93.04  30.0  3
 031  Var_12    O22   C21  N20  C19   14.38  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 031  chir_01  C13  C12  N15  C14  positiv
 031  chir_02  C17  O18  C16  C19  positiv
 031  chir_03  C19  N20  C32  C17  negativ
 031  chir_04  C25  O23  C26  C24  negativ
 031  chir_05  C27  O28  C31  C26  negativ
 031  chir_06  C31  C24  C27  C30  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 031  plan-1  O39   0.020
 031  plan-1  C2    0.020
 031  plan-1  C3    0.020
 031  plan-1  C4    0.020
 031  plan-1  C5    0.020
 031  plan-1  C6    0.020
 031  plan-1  C7    0.020
 031  plan-1  S8    0.020
 031  plan-1  H3    0.020
 031  plan-1  H4    0.020
 031  plan-1  H6    0.020
 031  plan-1  H7    0.020
 031  plan-2  C32   0.020
 031  plan-2  C33   0.020
 031  plan-2  C34   0.020
 031  plan-2  C35   0.020
 031  plan-2  C36   0.020
 031  plan-2  C37   0.020
 031  plan-2  C38   0.020
 031  plan-2  H34   0.020
 031  plan-2  H35   0.020
 031  plan-2  H36   0.020
 031  plan-2  H37   0.020
 031  plan-2  H33   0.020
 031  plan-3  C13   0.020
 031  plan-3  N15   0.020
 031  plan-3  C45   0.020
 031  plan-3  O46   0.020
 031  plan-3  C47   0.020
 031  plan-3  HN15  0.020
 031  plan-4  N20   0.020
 031  plan-4  C21   0.020
 031  plan-4  O22   0.020
 031  plan-4  O23   0.020

