# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 03:17:22 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: (3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
#
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
 B93  B93  '(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid'  ligand  78  43  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B93
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
 B93  C1    C  CH3   0  -0.787  -11.6825  36.5874  37.8922
 B93  C2    C  C     0   0.442  -10.5757  36.0772  37.0157
 B93  O3    O  O     0  -0.384  -10.6498  36.0544  35.8112
 B93  C4    C  CH1   0  -0.236   -9.3077  35.6105  37.7316
 B93  C5    C  CH2   0  -0.566   -8.3865  34.8079  36.8196
 B93  C6    C  C     0   0.541   -7.1272  34.3644  37.5167
 B93  O7    O  OH1   0  -0.586   -6.5260  35.3625  38.1518
 B93  O8    O  O     0  -0.436   -6.6917  33.2409  37.4879
 B93  N9    N  NH1   0  -0.648   -9.6281  34.8574  38.9221
 B93  C10   C  C     0   0.586   -9.4569  35.3150  40.1751
 B93  O11   O  O     0  -0.457   -8.9964  36.4031  40.4567
 B93  C12   C  CH1   0  -0.261   -9.9391  34.3416  41.2610
 B93  C13   C  C1    0  -0.288  -11.4420  34.3127  41.2943
 B93  C14   C  C     0   0.108  -12.1711  34.8095  42.2900
 B93  C15   C  CH2   0  -0.487  -13.6678  34.7404  42.3039
 B93  C16   C  CH1   0  -0.235  -14.3589  36.0982  42.1193
 B93  C17   C  CH2   0  -0.412  -13.9349  36.7838  40.8216
 B93  C18   C  CH2   0  -0.429  -14.6791  38.0944  40.5926
 B93  C19   C  CH2   0  -0.428  -16.1904  37.8996  40.6358
 B93  C20   C  CH2   0  -0.432  -16.6175  37.2335  41.9393
 B93  C21   C  CH2   0  -0.412  -15.8767  35.9195  42.1599
 B93  C22   C  CH2   0  -0.305  -11.5279  35.4619  43.4780
 B93  N23   N  NR5   0  -0.368  -10.1457  35.7508  43.1837
 B93  N24   N  NR5   0  -0.353   -9.4453  34.7293  42.5506
 B93  C25   C  CR5   0   0.726   -8.1125  34.8968  42.8051
 B93  O26   O  O     0  -0.474   -7.1984  34.3018  42.2788
 B93  N27   N  NR5   0  -0.579   -8.0440  35.8770  43.7688
 B93  C28   C  CH2   0  -0.321   -6.8668  36.1520  44.5566
 B93  C29   C  CH2   0  -0.312   -6.8742  35.3561  45.8634
 B93  N30   N  NH1   0  -0.643   -7.1583  33.9584  45.6469
 B93  C31   C  C     0   0.522   -8.4065  33.4505  45.6767
 B93  O32   O  O     0  -0.484   -9.3802  34.1167  46.0068
 B93  C33   C  CR6   0  -0.025   -8.5467  32.0141  45.2986
 B93  C34   C  CR16  0  -0.310   -7.6677  31.3956  44.3878
 B93  C35   C  CR16  0  -0.286   -7.8154  30.0738  44.0157
 B93  C36   C  CR56  0   0.341   -8.8715  29.3749  44.5886
 B93  N37   N  NR15  0  -0.660   -9.3146  28.0897  44.4650
 B93  C38   C  CR15  0   0.107  -10.4043  27.9649  45.2621
 B93  N39   N  N     0  -0.459  -10.7122  29.0589  45.8964
 B93  C40   C  CR56  0   0.152   -9.7655  29.9732  45.4945
 B93  C41   C  CR16  0  -0.350   -9.6104  31.3094  45.8435
 B93  C42   C  CR5   0   0.740   -9.2993  36.3787  44.0479
 B93  O43   O  O     0  -0.485   -9.5855  37.2137  44.8765
 B93  H1    H  HCH3  0   0.275  -12.3947  37.1698  37.3117
 B93  H1A   H  HCH3  0   0.274  -12.2144  35.7488  38.3470
 B93  H1B   H  HCH3  0   0.264  -11.2956  37.1962  38.7097
 B93  H4    H  HCH1  0   0.317   -8.8036  36.5254  38.0583
 B93  H5    H  HCH2  0   0.283   -8.8966  33.9238  36.4371
 B93  H5A   H  HCH2  0   0.303   -8.1022  35.4147  35.9564
 B93  HO7   H  HOH1  0   0.484   -5.7131  35.0485  38.5756
 B93  HN9   H  HNH1  0   0.417   -9.9963  33.9262  38.7933
 B93  H12   H  HCH1  0   0.327   -9.5662  33.3366  41.0461
 B93  H13   H  H     0   0.273  -11.9310  33.8448  40.4484
 B93  H15   H  HCH2  0   0.241  -14.0029  34.0617  41.5148
 B93  H15A  H  HCH2  0   0.248  -13.9965  34.3038  43.2540
 B93  H16   H  HCH1  0   0.215  -14.0817  36.7528  42.9563
 B93  H17   H  HCH2  0   0.229  -12.8568  36.9668  40.8274
 B93  H17A  H  HCH2  0   0.204  -14.1238  36.1019  39.9826
 B93  H18   H  HCH2  0   0.208  -14.3865  38.8157  41.3636
 B93  H18A  H  HCH2  0   0.226  -14.3785  38.5280  39.6352
 B93  H19   H  HCH2  0   0.225  -16.6987  38.8597  40.5154
 B93  H19A  H  HCH2  0   0.207  -16.5035  37.2777  39.7897
 B93  H20   H  HCH2  0   0.209  -16.4143  37.9122  42.7749
 B93  H20A  H  HCH2  0   0.226  -17.6961  37.0580  41.9412
 B93  H21   H  HCH2  0   0.207  -16.1706  35.2029  41.3834
 B93  H21A  H  HCH2  0   0.226  -16.1709  35.4771  43.1160
 B93  H22   H  HCH2  0   0.280  -12.0218  36.4045  43.7130
 B93  H22A  H  HCH2  0   0.272  -11.6199  34.8111  44.3555
 B93  H28   H  HCH2  0   0.274   -5.9993  35.8924  43.9525
 B93  H28A  H  HCH2  0   0.281   -6.8111  37.2194  44.7669
 B93  H29   H  HCH2  0   0.274   -5.8964  35.4492  46.3347
 B93  H29A  H  HCH2  0   0.261   -7.6080  35.7684  46.5532
 B93  HN30  H  HNH1  0   0.408   -6.3815  33.3535  45.4374
 B93  H34   H  HCR6  0   0.253   -6.8745  31.9689  43.9269
 B93  H35   H  HCR6  0   0.274   -7.1431  29.6145  43.3035
 B93  H38   H  HCR5  0   0.290  -10.9377  27.0292  45.3370
 B93  H41   H  HCR6  0   0.258  -10.2979  31.7848  46.5306
 B93  HN37  H  HNR5  0   0.425   -8.9212  27.3640  43.8869

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
 B93  C2   C1    single    1.501  0.020  1.501
 B93  C1   H1    single    0.970  0.020  1.090
 B93  C1   H1A   single    0.970  0.020  1.090
 B93  C1   H1B   single    0.970  0.020  1.090
 B93  O3   C2    double    1.207  0.020  1.207
 B93  C2   C4    single    1.529  0.020  1.529
 B93  C5   C4    single    1.525  0.020  1.525
 B93  C4   N9    single    1.445  0.020  1.445
 B93  C4   H4    single    0.970  0.020  1.090
 B93  C5   C6    single    1.506  0.020  1.506
 B93  C5   H5    single    0.970  0.020  1.090
 B93  C5   H5A   single    0.970  0.020  1.090
 B93  O8   C6    double    1.205  0.020  1.205
 B93  C6   O7    single    1.327  0.020  1.327
 B93  O7   HO7   single    0.850  0.020  0.980
 B93  N9   C10   single    1.345  0.020  1.345
 B93  N9   HN9   single    0.860  0.020  1.020
 B93  C10  O11   double    1.215  0.020  1.215
 B93  C10  C12   single    1.536  0.020  1.536
 B93  C13  C12   single    1.504  0.020  1.504
 B93  C12  N24   single    1.434  0.020  1.434
 B93  C12  H12   single    0.970  0.020  1.090
 B93  C13  C14   double    1.330  0.020  1.330
 B93  C13  H13   single    0.930  0.020  1.080
 B93  C15  C14   single    1.498  0.020  1.498
 B93  C14  C22   single    1.500  0.020  1.500
 B93  C16  C15   single    1.535  0.020  1.535
 B93  C15  H15   single    0.970  0.020  1.090
 B93  C15  H15A  single    0.970  0.020  1.090
 B93  C17  C16   single    1.528  0.020  1.528
 B93  C21  C16   single    1.529  0.020  1.529
 B93  C16  H16   single    0.970  0.020  1.090
 B93  C18  C17   single    1.524  0.020  1.524
 B93  C17  H17   single    0.970  0.020  1.090
 B93  C17  H17A  single    0.970  0.020  1.090
 B93  C19  C18   single    1.524  0.020  1.524
 B93  C18  H18   single    0.970  0.020  1.090
 B93  C18  H18A  single    0.970  0.020  1.090
 B93  C19  C20   single    1.525  0.020  1.525
 B93  C19  H19   single    0.970  0.020  1.090
 B93  C19  H19A  single    0.970  0.020  1.090
 B93  C20  C21   single    1.524  0.020  1.524
 B93  C20  H20   single    0.970  0.020  1.090
 B93  C20  H20A  single    0.970  0.020  1.090
 B93  C21  H21   single    0.970  0.020  1.090
 B93  C21  H21A  single    0.970  0.020  1.090
 B93  N23  C22   single    1.442  0.020  1.442
 B93  C22  H22   single    0.970  0.020  1.090
 B93  C22  H22A  single    0.970  0.020  1.090
 B93  N24  N23   single    1.391  0.020  1.391
 B93  N23  C42   single    1.363  0.020  1.363
 B93  N24  C25   single    1.367  0.020  1.367
 B93  O26  C25   double    1.211  0.020  1.211
 B93  C25  N27   single    1.376  0.020  1.376
 B93  N27  C42   single    1.380  0.020  1.380
 B93  N27  C28   single    1.443  0.020  1.443
 B93  C28  C29   single    1.530  0.020  1.530
 B93  C28  H28   single    0.970  0.020  1.090
 B93  C28  H28A  single    0.970  0.020  1.090
 B93  N30  C29   single    1.443  0.020  1.443
 B93  C29  H29   single    0.970  0.020  1.090
 B93  C29  H29A  single    0.970  0.020  1.090
 B93  N30  C31   single    1.348  0.020  1.348
 B93  N30  HN30  single    0.860  0.020  1.020
 B93  C33  C31   single    1.492  0.020  1.492
 B93  C31  O32   double    1.225  0.020  1.225
 B93  C34  C33   aromatic  1.409  0.020  1.409
 B93  C33  C41   aromatic  1.387  0.020  1.387
 B93  C35  C34   aromatic  1.381  0.020  1.381
 B93  C34  H34   single    0.930  0.020  1.080
 B93  C35  C36   aromatic  1.390  0.020  1.390
 B93  C35  H35   single    0.930  0.020  1.080
 B93  C36  N37   aromatic  1.365  0.020  1.365
 B93  C36  C40   aromatic  1.406  0.020  1.406
 B93  N37  C38   aromatic  1.356  0.020  1.356
 B93  C38  N39   aromatic  1.302  0.020  1.302
 B93  C38  H38   single    0.930  0.020  1.080
 B93  C40  N39   aromatic  1.376  0.020  1.376
 B93  C40  C41   aromatic  1.390  0.020  1.390
 B93  C41  H41   single    0.930  0.020  1.080
 B93  C42  O43   double    1.211  0.020  1.211
 B93  N37  HN37  single    0.860  0.020  1.020

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
 B93  H1B   C1   H1A  106.81  3.000
 B93  H1B   C1   H1   109.48  3.000
 B93  H1A   C1   H1   108.32  3.000
 B93  H1B   C1   C2   111.47  3.000
 B93  H1A   C1   C2   109.95  3.000
 B93  H1    C1   C2   110.68  3.000
 B93  C4    C2   O3   120.82  3.000
 B93  C4    C2   C1   116.22  3.000
 B93  O3    C2   C1   122.94  3.000
 B93  H4    C4   N9   106.97  3.000
 B93  H4    C4   C5   109.89  3.000
 B93  N9    C4   C5   110.64  3.000
 B93  H4    C4   C2   105.46  3.000
 B93  N9    C4   C2   111.17  3.000
 B93  C5    C4   C2   112.43  3.000
 B93  H5A   C5   H5   107.16  3.000
 B93  H5A   C5   C6   108.15  3.000
 B93  H5    C5   C6   108.35  3.000
 B93  H5A   C5   C4   109.72  3.000
 B93  H5    C5   C4   110.74  3.000
 B93  C6    C5   C4   112.54  3.000
 B93  O8    C6   O7   123.29  3.000
 B93  O7    C6   C5   112.26  3.000
 B93  O8    C6   C5   124.44  3.000
 B93  HO7   O7   C6   110.22  3.000
 B93  HN9   N9   C10  118.62  3.000
 B93  HN9   N9   C4   117.17  3.000
 B93  C10   N9   C4   124.21  3.000
 B93  C12   C10  O11  121.52  3.000
 B93  C12   C10  N9   113.77  3.000
 B93  O11   C10  N9   124.68  3.000
 B93  H12   C12  N24  107.93  3.000
 B93  H12   C12  C13  109.12  3.000
 B93  N24   C12  C13  109.24  3.000
 B93  H12   C12  C10  109.66  3.000
 B93  N24   C12  C10  110.87  3.000
 B93  C13   C12  C10  109.98  3.000
 B93  H13   C13  C14  119.89  3.000
 B93  H13   C13  C12  116.24  3.000
 B93  C14   C13  C12  123.86  3.000
 B93  C22   C14  C15  116.17  3.000
 B93  C22   C14  C13  121.34  3.000
 B93  C15   C14  C13  122.49  3.000
 B93  H15A  C15  H15  106.64  3.000
 B93  H15A  C15  C16  108.76  3.000
 B93  H15   C15  C16  108.93  3.000
 B93  H15A  C15  C14  109.02  3.000
 B93  H15   C15  C14  109.15  3.000
 B93  C16   C15  C14  114.08  3.000
 B93  H16   C16  C21  107.46  3.000
 B93  H16   C16  C17  108.05  3.000
 B93  C21   C16  C17  110.52  3.000
 B93  H16   C16  C15  108.79  3.000
 B93  C21   C16  C15  109.91  3.000
 B93  C17   C16  C15  111.98  3.000
 B93  H17A  C17  H17  106.12  3.000
 B93  H17A  C17  C18  109.59  3.000
 B93  H17   C17  C18  109.77  3.000
 B93  H17A  C17  C16  108.83  3.000
 B93  H17   C17  C16  110.13  3.000
 B93  C18   C17  C16  112.21  3.000
 B93  H18A  C18  H18  106.37  3.000
 B93  H18A  C18  C19  110.37  3.000
 B93  H18   C18  C19  109.20  3.000
 B93  H18A  C18  C17  109.78  3.000
 B93  H18   C18  C17  109.26  3.000
 B93  C19   C18  C17  111.71  3.000
 B93  H19A  C19  H19  106.30  3.000
 B93  H19A  C19  C20  109.40  3.000
 B93  H19   C19  C20  110.34  3.000
 B93  H19A  C19  C18  109.51  3.000
 B93  H19   C19  C18  110.23  3.000
 B93  C20   C19  C18  110.96  3.000
 B93  H20A  C20  H20  106.34  3.000
 B93  H20A  C20  C21  109.93  3.000
 B93  H20   C20  C21  109.49  3.000
 B93  H20A  C20  C19  110.36  3.000
 B93  H20   C20  C19  109.23  3.000
 B93  C21   C20  C19  111.35  3.000
 B93  H21A  C21  H21  106.41  3.000
 B93  H21A  C21  C20  110.15  3.000
 B93  H21   C21  C20  109.31  3.000
 B93  H21A  C21  C16  109.72  3.000
 B93  H21   C21  C16  108.88  3.000
 B93  C20   C21  C16  112.20  3.000
 B93  H22A  C22  H22  107.63  3.000
 B93  H22A  C22  N23  111.26  3.000
 B93  H22   C22  N23  107.76  3.000
 B93  H22A  C22  C14  109.86  3.000
 B93  H22   C22  C14  110.65  3.000
 B93  N23   C22  C14  109.65  3.000
 B93  C42   N23  N24  108.31  3.000
 B93  C42   N23  C22  123.92  3.000
 B93  N24   N23  C22  115.36  3.000
 B93  C25   N24  N23  108.44  3.000
 B93  C25   N24  C12  122.42  3.000
 B93  N23   N24  C12  115.74  3.000
 B93  N27   C25  O26  128.07  3.000
 B93  N27   C25  N24  105.43  3.000
 B93  O26   C25  N24  126.50  3.000
 B93  C42   N27  C28  124.21  3.000
 B93  C28   N27  C25  123.96  3.000
 B93  C42   N27  C25  110.80  3.000
 B93  H28A  C28  H28  107.47  3.000
 B93  H28A  C28  C29  110.19  3.000
 B93  H28   C28  C29  110.72  3.000
 B93  H28A  C28  N27  109.50  3.000
 B93  H28   C28  N27  107.56  3.000
 B93  C29   C28  N27  111.29  3.000
 B93  H29A  C29  H29  107.38  3.000
 B93  H29A  C29  N30  109.24  3.000
 B93  H29   C29  N30  108.93  3.000
 B93  H29A  C29  C28  110.33  3.000
 B93  H29   C29  C28  108.70  3.000
 B93  N30   C29  C28  112.13  3.000
 B93  HN30  N30  C31  119.53  3.000
 B93  HN30  N30  C29  117.48  3.000
 B93  C31   N30  C29  122.96  3.000
 B93  C33   C31  O32  121.14  3.000
 B93  O32   C31  N30  122.48  3.000
 B93  C33   C31  N30  116.37  3.000
 B93  C41   C33  C34  120.62  3.000
 B93  C41   C33  C31  117.48  3.000
 B93  C34   C33  C31  121.86  3.000
 B93  H34   C34  C35  118.09  3.000
 B93  H34   C34  C33  120.02  3.000
 B93  C35   C34  C33  121.85  3.000
 B93  H35   C35  C36  122.01  3.000
 B93  H35   C35  C34  121.15  3.000
 B93  C36   C35  C34  116.84  3.000
 B93  C40   C36  N37  104.63  3.000
 B93  C40   C36  C35  122.31  3.000
 B93  N37   C36  C35  133.06  3.000
 B93  HN37  N37  C38  125.78  3.000
 B93  HN37  N37  C36  127.10  3.000
 B93  C38   N37  C36  107.12  3.000
 B93  H38   C38  N39  125.29  3.000
 B93  H38   C38  N37  121.17  3.000
 B93  N39   C38  N37  113.54  3.000
 B93  C40   N39  C38  104.67  3.000
 B93  C41   C40  N39  129.96  3.000
 B93  C41   C40  C36  119.99  3.000
 B93  N39   C40  C36  110.05  3.000
 B93  H41   C41  C40  120.73  3.000
 B93  H41   C41  C33  120.89  3.000
 B93  C40   C41  C33  118.38  3.000
 B93  O43   C42  N27  127.16  3.000
 B93  O43   C42  N23  127.22  3.000
 B93  N27   C42  N23  105.61  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
 B93  CONST_01  C36   C35  C34  C33     0.00   0.0  0
 B93  CONST_02  C36   C40  C41  C33     0.00   0.0  0
 B93  CONST_03  N39   C40  C41  C33   180.00   0.0  0
 B93  CONST_04  C40   C41  C33  C34     0.00   0.0  0
 B93  CONST_05  N37   C36  C35  C34   180.00   0.0  0
 B93  CONST_06  C40   C36  C35  C34     0.00   0.0  0
 B93  CONST_07  C41   C33  C34  C35     0.00   0.0  0
 B93  CONST_08  C38   N37  C36  C35   180.00   0.0  0
 B93  CONST_09  N39   C40  C36  C35   180.00   0.0  0
 B93  CONST_10  C41   C40  C36  C35     0.00   0.0  0
 B93  CONST_11  N39   C38  N37  C36     0.00   0.0  0
 B93  CONST_12  C38   N39  C40  C36     0.00   0.0  0
 B93  CONST_13  N39   C40  C36  N37     0.00   0.0  0
 B93  CONST_14  C41   C40  C36  N37   180.00   0.0  0
 B93  CONST_15  C40   N39  C38  N37     0.00   0.0  0
 B93  CONST_16  C40   C36  N37  C38     0.00   0.0  0
 B93  CONST_17  C41   C40  N39  C38   180.00   0.0  0
 B93  CONST_22  N27   C25  N24  N23     0.00   0.0  0
 B93  CONST_23  C25   N27  C42  N23     0.00   0.0  0
 B93  CONST_24  N27   C42  N23  N24     0.00   0.0  0
 B93  CONST_25  C42   N27  C25  N24     0.00   0.0  0
 B93  CONST_26  C42   N23  N24  C25     0.00   0.0  0
 B93  CONST_27  C35   C34  C33  C31   180.00   0.0  0
 B93  CONST_28  C40   C41  C33  C31   180.00   0.0  0
 B93  CONST_31  O26   C25  N24  N23   180.00   0.0  0
 B93  CONST_32  C28   N27  C42  N23   180.00   0.0  0
 B93  CONST_33  O43   C42  N23  N24   180.00   0.0  0
 B93  CONST_35  O43   C42  N27  C25   180.00   0.0  0
 B93  CONST_36  C42   N27  C25  O26   180.00   0.0  0
 B93  CONST_37  H35   C35  C34  C33   180.00   0.0  0
 B93  CONST_38  H41   C41  C33  C34   180.00   0.0  0
 B93  CONST_39  HN37  N37  C36  C35     0.00   0.0  0
 B93  CONST_40  H34   C34  C35  C36   180.00   0.0  0
 B93  CONST_41  H38   C38  N37  C36   180.00   0.0  0
 B93  CONST_43  O43   C42  N27  C28     0.00   0.0  0
 B93  CONST_44  C12   C10  N9   C4    180.00   0.0  0
 B93  CONST_45  C33   C31  N30  C29   180.00   0.0  0
 B93  CONST_46  HN9   N9   C10  C12     0.00   0.0  0
 B93  CONST_47  HN30  N30  C31  C33     0.00   0.0  0
 B93  CONST_48  O11   C10  N9   C4      0.00   0.0  0
 B93  CONST_49  O32   C31  N30  C29     0.00   0.0  0
 B93  CONST_50  HO7   O7   C6   C5    180.00   0.0  0
 B93  Var_01    C22   C14  C13  C12     0.53  30.0  1
 B93  Var_02    N23   C22  C14  C13    14.68  30.0  1
 B93  Var_03    N24   N23  C22  C14   -44.40  30.0  1
 B93  Var_04    C19   C18  C17  C16   -54.75  30.0  1
 B93  Var_05    C19   C20  C21  C16    55.42  30.0  1
 B93  Var_06    C20   C19  C18  C17    54.84  30.0  1
 B93  Var_07    C21   C20  C19  C18   -55.09  30.0  1
 B93  Var_08    C16   C15  C14  C13  -110.36  30.0  3
 B93  Var_09    C29   C28  N27  C25   -91.81  30.0  3
 B93  Var_10    C34   C33  C31  N30   -29.68  30.0  2
 B93  Var_11    N30   C29  C28  N27    49.19  30.0  3
 B93  Var_12    O8    C6   C5   C4    131.67  30.0  3
 B93  Var_13    C31   N30  C29  C28   -91.06  30.0  1
 B93  Var_14    H1    C1   C2   O3    -16.03  30.0  3

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
 B93  chir_01  C4   C2   C5   N9   positiv
 B93  chir_02  C12  N24  C10  C13  positiv
 B93  chir_03  C16  C15  C17  C21  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
 B93  plan-1  C5    0.020
 B93  plan-1  C6    0.020
 B93  plan-1  O7    0.020
 B93  plan-1  O8    0.020
 B93  plan-1  HO7   0.020
 B93  plan-2  C31   0.020
 B93  plan-2  C33   0.020
 B93  plan-2  C34   0.020
 B93  plan-2  C35   0.020
 B93  plan-2  C36   0.020
 B93  plan-2  N37   0.020
 B93  plan-2  C38   0.020
 B93  plan-2  N39   0.020
 B93  plan-2  C40   0.020
 B93  plan-2  C41   0.020
 B93  plan-2  H34   0.020
 B93  plan-2  H35   0.020
 B93  plan-2  H38   0.020
 B93  plan-2  H41   0.020
 B93  plan-2  HN37  0.020
 B93  plan-3  C29   0.020
 B93  plan-3  N30   0.020
 B93  plan-3  C31   0.020
 B93  plan-3  O32   0.020
 B93  plan-3  C33   0.020
 B93  plan-3  HN30  0.020
 B93  plan-4  C1    0.020
 B93  plan-4  C2    0.020
 B93  plan-4  O3    0.020
 B93  plan-4  C4    0.020
 B93  plan-5  C4    0.020
 B93  plan-5  N9    0.020
 B93  plan-5  C10   0.020
 B93  plan-5  O11   0.020
 B93  plan-5  C12   0.020
 B93  plan-5  HN9   0.020
 B93  plan-6  C12   0.020
 B93  plan-6  C22   0.020
 B93  plan-6  N23   0.020
 B93  plan-6  N24   0.020
 B93  plan-6  C25   0.020
 B93  plan-6  O26   0.020
 B93  plan-6  N27   0.020
 B93  plan-6  C28   0.020
 B93  plan-6  C42   0.020
 B93  plan-6  O43   0.020

