# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 22:01:16 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4)C1=O)NC(C)=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
 PB7  PB7  (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide  ligand  97  47  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PB7
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
 PB7  C1    C  CR16  0  -0.274    1.9785  -6.5327   0.5214
 PB7  C2    C  CR16  0  -0.270    2.0086   4.6290  -2.3595
 PB7  C3    C  CR16  0  -0.239    1.4445  -6.0613  -0.6712
 PB7  C4    C  CR16  0  -0.239    2.7596  -5.6901   1.3017
 PB7  C5    C  CR16  0  -0.247    1.7063   3.5558  -3.1860
 PB7  C6    C  CR16  0  -0.234    1.0993   5.0169  -1.3835
 PB7  C7    C  CR16  0  -0.228   -9.7474   0.3836   1.7701
 PB7  C8    C  CR16  0  -0.312    1.6919  -4.7573  -1.0793
 PB7  C9    C  CR16  0  -0.317    3.0021  -4.3866   0.8897
 PB7  C10   C  CR16  0  -0.316    0.5060   2.8734  -3.0308
 PB7  C11   C  CR16  0  -0.290   -0.0987   4.3335  -1.2355
 PB7  C12   C  CR16  0  -0.333   -8.6188   1.1396   1.5044
 PB7  C13   C  CR16  0  -0.398   -9.9183  -0.8753   1.2050
 PB7  C14   C  CR16  0  -0.395   -7.7959  -0.6128   0.0851
 PB7  C15   C  CR6   0   0.141    2.4739  -3.9025  -0.3055
 PB7  C16   C  CR6   0   0.157   -0.4120   3.2520  -2.0554
 PB7  C17   C  CR6   0   0.083   -7.6336   0.6430   0.6504
 PB7  C18   C  CR6   0   0.403   -8.9330  -1.3760   0.3573
 PB7  C19   C  CR5   0   0.617    3.6341   0.2727   1.0859
 PB7  C21   C  C     0   0.581    0.7016   0.8280  -0.1403
 PB7  C22   C  CH2   0  -0.466    4.9286   1.8887  -0.0830
 PB7  C23   C  CH2   0  -0.294    3.8911   1.2767  -1.0158
 PB7  C24   C  CR5   0   0.042    5.0646   0.8462   1.0362
 PB7  C25   C  CH3   0  -0.778    5.3915   2.6373   4.3631
 PB7  C26   C  CH3   0  -0.672    6.6577  -2.7458   1.0033
 PB7  C29   C  CH2   0  -0.523    2.7074  -2.4780  -0.7209
 PB7  C30   C  CH2   0  -0.554   -1.6904   2.4870  -1.8615
 PB7  C31   C  CH2   0  -0.301   -6.4282   1.4871   0.3262
 PB7  C33   C  CH2   0  -0.429    1.5894  -1.5591  -0.2271
 PB7  C34   C  CH2   0  -0.293   -4.0938   1.5036  -0.2540
 PB7  C35   C  CH1   0  -0.234    1.8420  -0.0912  -0.5960
 PB7  C36   C  CH1   0  -0.280    6.0371  -0.2977   0.6224
 PB7  C37   C  CH1   0  -0.078   -1.6040   1.5057  -0.6803
 PB7  C38   C  CH1   0   0.007   -2.8633   0.6460  -0.5114
 PB7  N39   N  NR5   0  -0.461    3.1069   0.4226  -0.1422
 PB7  N41   N  NH1   0  -0.645   -0.4480   0.6490  -0.8195
 PB7  O43   O  O     0  -0.485    3.1252  -0.2864   2.0382
 PB7  O45   O  O     0  -0.450    0.8442   1.6323   0.7589
 PB7  O46   O  OH1   0  -0.664   -3.0328  -0.2449  -1.5926
 PB7  O47   O  O2    0  -0.474   -8.9930  -2.5824  -0.2424
 PB7  H1    H  HCR6  0   0.253    1.7898  -7.5505   0.8376
 PB7  H2    H  HCR6  0   0.250    2.9445   5.1605  -2.4754
 PB7  H3    H  HCR6  0   0.253    0.8355  -6.7110  -1.2868
 PB7  H4    H  HCR6  0   0.253    3.1845  -6.0478   2.2308
 PB7  H5    H  HCR6  0   0.253    2.4067   3.2449  -3.9509
 PB7  H6    H  HCR6  0   0.249    1.3230   5.8556  -0.7364
 PB7  H8    H  HCR6  0   0.246    1.2744  -4.4010  -2.0142
 PB7  H9    H  HCR6  0   0.249    3.6149  -3.7357   1.5038
 PB7  H10   H  HCR6  0   0.244    0.2814   2.0370  -3.6828
 PB7  H11   H  HCR6  0   0.240   -0.8007   4.6486  -0.4714
 PB7  H12   H  HCR6  0   0.244   -8.4962   2.1145   1.9604
 PB7  H13   H  HCR6  0   0.275  -10.8088  -1.4430   1.4392
 PB7  H14   H  HCR6  0   0.252   -7.0322  -1.0134  -0.5704
 PB7  H22   H  HCH2  0   0.255    5.8623   2.1116  -0.5936
 PB7  H22A  H  HCH2  0   0.269    4.5422   2.8208   0.3249
 PB7  H23   H  HCH2  0   0.274    3.2552   2.0362  -1.4744
 PB7  H23A  H  HCH2  0   0.240    4.3451   0.6893  -1.8200
 PB7  H25   H  HCH3  0   0.266    5.6699   3.6913   4.3343
 PB7  H25A  H  HCH3  0   0.264    4.6576   2.5166   5.1591
 PB7  H25B  H  HCH3  0   0.248    6.2774   2.0584   4.6188
 PB7  H26   H  HCH3  0   0.228    7.7078  -2.6169   0.7418
 PB7  H26A  H  HCH3  0   0.234    6.5984  -3.5738   1.7100
 PB7  H26B  H  HCH3  0   0.218    6.1263  -3.0485   0.0984
 PB7  H28   H  HCH3  0   0.258   -9.9835  -4.3000  -0.5931
 PB7  H28A  H  HCH3  0   0.227  -10.2362  -3.6596   1.0397
 PB7  H28B  H  HCH3  0   0.227  -11.0505  -2.9057  -0.3473
 PB7  H29   H  HCH2  0   0.249    3.6704  -2.1418  -0.3303
 PB7  H29A  H  HCH2  0   0.247    2.7744  -2.4063  -1.8100
 PB7  H30   H  HCH2  0   0.264   -2.5146   3.1826  -1.6858
 PB7  H30A  H  HCH2  0   0.245   -1.9296   1.9413  -2.7788
 PB7  H31   H  HCH2  0   0.243   -6.6279   2.0453  -0.5955
 PB7  H31A  H  HCH2  0   0.214   -6.3060   2.2480   1.1122
 PB7  H33   H  HCH2  0   0.248    0.6504  -1.8700  -0.6913
 PB7  H33A  H  HCH2  0   0.258    1.4579  -1.6680   0.8483
 PB7  H34   H  HCH2  0   0.211   -3.8421   2.2608   0.5062
 PB7  H34A  H  HCH2  0   0.231   -4.3549   2.0624  -1.1603
 PB7  H35   H  HCH1  0   0.277    1.8784  -0.0444  -1.6903
 PB7  H36   H  HCH1  0   0.249    5.6738  -0.6658  -0.3455
 PB7  H37   H  HCH1  0   0.261   -1.4702   2.0790   0.2384
 PB7  H38   H  HCH1  0   0.241   -2.6922   0.0147   0.3690
 PB7  HN41  H  HNH1  0   0.391   -0.4588   0.0047  -1.5955
 PB7  HO46  H  HOH1  0   0.448   -3.5077   0.2059  -2.2980
 PB7  N40   N  NH1   0  -0.674    5.4764   1.3677   2.3125
 PB7  C27   C  CH3   0  -0.670    7.4657   0.2069   0.4049
 PB7  C20   C  C     0   0.519    4.7685   2.2509   3.0436
 PB7  C32   C  CH2   0  -0.441    6.0407  -1.4858   1.5987
 PB7  N42   N  NH1   0  -0.596   -5.2363   0.6948   0.1123
 PB7  O44   O  O     0  -0.487    3.7076   2.7235   2.6670
 PB7  H7    H  HCR6  0   0.256  -10.5108   0.7698   2.4334
 PB7  C28   C  CH3   0  -0.436  -10.1291  -3.3910  -0.0146
 PB7  H27   H  HCH3  0   0.221    7.9243   0.5607   1.3310
 PB7  H27A  H  HCH3  0   0.248    8.0953  -0.5990   0.0296
 PB7  H27B  H  HCH3  0   0.243    7.5255   1.0143  -0.3227
 PB7  H32   H  HCH2  0   0.249    5.0255  -1.7227   1.9145
 PB7  H32A  H  HCH2  0   0.221    6.5809  -1.2140   2.5112
 PB7  HN40  H  HNH1  0   0.397    6.3401   1.0301   2.7027
 PB7  HN42  H  HNH1  0   0.344   -5.0236   0.1825   0.9609

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
 PB7  C1   C3    aromatic  1.389  0.020  1.389
 PB7  C1   C4    aromatic  1.389  0.020  1.389
 PB7  C2   C5    aromatic  1.388  0.020  1.388
 PB7  C2   C6    aromatic  1.389  0.020  1.389
 PB7  C3   C8    aromatic  1.389  0.020  1.389
 PB7  C4   C9    aromatic  1.388  0.020  1.388
 PB7  C5   C10   aromatic  1.389  0.020  1.389
 PB7  C6   C11   aromatic  1.387  0.020  1.387
 PB7  C7   C12   aromatic  1.384  0.020  1.384
 PB7  C7   C13   aromatic  1.390  0.020  1.390
 PB7  C8   C15   aromatic  1.393  0.020  1.393
 PB7  C9   C15   aromatic  1.393  0.020  1.393
 PB7  C10  C16   aromatic  1.392  0.020  1.392
 PB7  C11  C16   aromatic  1.393  0.020  1.393
 PB7  C12  C17   aromatic  1.395  0.020  1.395
 PB7  C13  C18   aromatic  1.393  0.020  1.393
 PB7  C14  C17   aromatic  1.387  0.020  1.387
 PB7  C14  C18   aromatic  1.396  0.020  1.396
 PB7  C15  C29   single    1.502  0.020  1.502
 PB7  C16  C30   single    1.502  0.020  1.502
 PB7  C17  C31   single    1.507  0.020  1.507
 PB7  C18  O47   single    1.349  0.020  1.349
 PB7  C19  C24   single    1.542  0.020  1.542
 PB7  C19  N39   single    1.345  0.020  1.345
 PB7  C19  O43   double    1.216  0.020  1.216
 PB7  C20  C25   single    1.509  0.020  1.509
 PB7  C20  N40   single    1.347  0.020  1.347
 PB7  C20  O44   double    1.221  0.020  1.221
 PB7  C21  C35   single    1.534  0.020  1.534
 PB7  C21  N41   single    1.347  0.020  1.347
 PB7  C21  O45   double    1.215  0.020  1.215
 PB7  C22  C23   single    1.524  0.020  1.524
 PB7  C22  C24   single    1.536  0.020  1.536
 PB7  C23  N39   single    1.452  0.020  1.452
 PB7  C24  C36   single    1.557  0.020  1.557
 PB7  C24  N40   single    1.439  0.020  1.439
 PB7  C26  C32   single    1.524  0.020  1.524
 PB7  C27  C36   single    1.531  0.020  1.531
 PB7  C28  O47   single    1.413  0.020  1.413
 PB7  C29  C33   single    1.529  0.020  1.529
 PB7  C30  C37   single    1.538  0.020  1.538
 PB7  C31  N42   single    1.447  0.020  1.447
 PB7  C32  C36   single    1.538  0.020  1.538
 PB7  C33  C35   single    1.534  0.020  1.534
 PB7  C34  C38   single    1.522  0.020  1.522
 PB7  C34  N42   single    1.447  0.020  1.447
 PB7  C35  N39   single    1.439  0.020  1.439
 PB7  C37  C38   single    1.534  0.020  1.534
 PB7  C37  N41   single    1.446  0.020  1.446
 PB7  C38  O46   single    1.411  0.020  1.411
 PB7  C1   H1    single    0.930  0.020  1.080
 PB7  C2   H2    single    0.930  0.020  1.080
 PB7  C3   H3    single    0.930  0.020  1.080
 PB7  C4   H4    single    0.930  0.020  1.080
 PB7  C5   H5    single    0.930  0.020  1.080
 PB7  C6   H6    single    0.930  0.020  1.080
 PB7  C7   H7    single    0.930  0.020  1.080
 PB7  C8   H8    single    0.930  0.020  1.080
 PB7  C9   H9    single    0.930  0.020  1.080
 PB7  C10  H10   single    0.930  0.020  1.080
 PB7  C11  H11   single    0.930  0.020  1.080
 PB7  C12  H12   single    0.930  0.020  1.080
 PB7  C13  H13   single    0.930  0.020  1.080
 PB7  C14  H14   single    0.930  0.020  1.080
 PB7  C22  H22   single    0.970  0.020  1.090
 PB7  C22  H22A  single    0.970  0.020  1.090
 PB7  C23  H23   single    0.970  0.020  1.090
 PB7  C23  H23A  single    0.970  0.020  1.090
 PB7  C25  H25   single    0.970  0.020  1.090
 PB7  C25  H25A  single    0.970  0.020  1.090
 PB7  C25  H25B  single    0.970  0.020  1.090
 PB7  C26  H26   single    0.970  0.020  1.090
 PB7  C26  H26A  single    0.970  0.020  1.090
 PB7  C26  H26B  single    0.970  0.020  1.090
 PB7  C27  H27   single    0.970  0.020  1.090
 PB7  C27  H27A  single    0.970  0.020  1.090
 PB7  C27  H27B  single    0.970  0.020  1.090
 PB7  C28  H28   single    0.970  0.020  1.090
 PB7  C28  H28A  single    0.970  0.020  1.090
 PB7  C28  H28B  single    0.970  0.020  1.090
 PB7  C29  H29   single    0.970  0.020  1.090
 PB7  C29  H29A  single    0.970  0.020  1.090
 PB7  C30  H30   single    0.970  0.020  1.090
 PB7  C30  H30A  single    0.970  0.020  1.090
 PB7  C31  H31   single    0.970  0.020  1.090
 PB7  C31  H31A  single    0.970  0.020  1.090
 PB7  C32  H32   single    0.970  0.020  1.090
 PB7  C32  H32A  single    0.970  0.020  1.090
 PB7  C33  H33   single    0.970  0.020  1.090
 PB7  C33  H33A  single    0.970  0.020  1.090
 PB7  C34  H34   single    0.970  0.020  1.090
 PB7  C34  H34A  single    0.970  0.020  1.090
 PB7  C35  H35   single    0.970  0.020  1.090
 PB7  C36  H36   single    0.970  0.020  1.090
 PB7  C37  H37   single    0.970  0.020  1.090
 PB7  C38  H38   single    0.970  0.020  1.090
 PB7  N40  HN40  single    0.860  0.020  1.020
 PB7  N41  HN41  single    0.860  0.020  1.020
 PB7  N42  HN42  single    0.890  0.020  1.040
 PB7  O46  HO46  single    0.850  0.020  0.980

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
 PB7  H1    C1   C4    120.29  3.000
 PB7  H1    C1   C3    120.19  3.000
 PB7  C4    C1   C3    119.51  3.000
 PB7  H2    C2   C6    120.27  3.000
 PB7  H2    C2   C5    120.28  3.000
 PB7  C6    C2   C5    119.45  3.000
 PB7  H3    C3   C8    119.78  3.000
 PB7  H3    C3   C1    120.05  3.000
 PB7  C8    C3   C1    120.17  3.000
 PB7  H4    C4   C9    119.76  3.000
 PB7  H4    C4   C1    120.17  3.000
 PB7  C9    C4   C1    120.07  3.000
 PB7  H5    C5   C10   119.78  3.000
 PB7  H5    C5   C2    120.12  3.000
 PB7  C10   C5   C2    120.10  3.000
 PB7  H6    C6   C11   119.75  3.000
 PB7  H6    C6   C2    120.07  3.000
 PB7  C11   C6   C2    120.18  3.000
 PB7  H7    C7   C13   119.04  3.000
 PB7  H7    C7   C12   119.85  3.000
 PB7  C13   C7   C12   121.11  3.000
 PB7  H8    C8   C15   119.57  3.000
 PB7  H8    C8   C3    119.57  3.000
 PB7  C15   C8   C3    120.86  3.000
 PB7  H9    C9   C15   119.43  3.000
 PB7  H9    C9   C4    119.61  3.000
 PB7  C15   C9   C4    120.96  3.000
 PB7  H10   C10  C16   119.65  3.000
 PB7  H10   C10  C5    119.39  3.000
 PB7  C16   C10  C5    120.96  3.000
 PB7  H11   C11  C16   119.65  3.000
 PB7  H11   C11  C6    119.42  3.000
 PB7  C16   C11  C6    120.93  3.000
 PB7  H12   C12  C17   119.87  3.000
 PB7  H12   C12  C7    120.20  3.000
 PB7  C17   C12  C7    119.93  3.000
 PB7  H13   C13  C18   121.70  3.000
 PB7  H13   C13  C7    119.24  3.000
 PB7  C18   C13  C7    119.07  3.000
 PB7  H14   C14  C18   119.34  3.000
 PB7  H14   C14  C17   119.94  3.000
 PB7  C18   C14  C17   120.72  3.000
 PB7  C29   C15  C9    120.51  3.000
 PB7  C29   C15  C8    121.03  3.000
 PB7  C9    C15  C8    118.43  3.000
 PB7  C30   C16  C11   120.72  3.000
 PB7  C30   C16  C10   120.87  3.000
 PB7  C11   C16  C10   118.38  3.000
 PB7  C31   C17  C14   120.88  3.000
 PB7  C31   C17  C12   119.82  3.000
 PB7  C14   C17  C12   119.29  3.000
 PB7  O47   C18  C14   116.01  3.000
 PB7  O47   C18  C13   124.11  3.000
 PB7  C14   C18  C13   119.89  3.000
 PB7  O43   C19  N39   127.04  3.000
 PB7  O43   C19  C24   125.77  3.000
 PB7  N39   C19  C24   107.03  3.000
 PB7  O45   C21  N41   124.15  3.000
 PB7  O45   C21  C35   121.96  3.000
 PB7  N41   C21  C35   113.89  3.000
 PB7  H22A  C22  H22   107.78  3.000
 PB7  H22A  C22  C24   109.86  3.000
 PB7  H22   C22  C24   113.91  3.000
 PB7  H22A  C22  C23   109.37  3.000
 PB7  H22   C22  C23   112.31  3.000
 PB7  C24   C22  C23   103.52  3.000
 PB7  H23A  C23  H23   107.84  3.000
 PB7  H23A  C23  N39   110.52  3.000
 PB7  H23   C23  N39   110.33  3.000
 PB7  H23A  C23  C22   112.52  3.000
 PB7  H23   C23  C22   111.99  3.000
 PB7  N39   C23  C22   103.64  3.000
 PB7  N40   C24  C36   108.86  3.000
 PB7  N40   C24  C22   115.20  3.000
 PB7  C36   C24  C22   111.12  3.000
 PB7  N40   C24  C19   111.82  3.000
 PB7  C36   C24  C19   108.34  3.000
 PB7  C22   C24  C19   101.17  3.000
 PB7  H25B  C25  H25A  108.52  3.000
 PB7  H25B  C25  H25   108.20  3.000
 PB7  H25A  C25  H25   107.36  3.000
 PB7  H25B  C25  C20   113.89  3.000
 PB7  H25A  C25  C20   109.41  3.000
 PB7  H25   C25  C20   109.25  3.000
 PB7  H26B  C26  H26A  107.46  3.000
 PB7  H26B  C26  H26   107.62  3.000
 PB7  H26A  C26  H26   107.32  3.000
 PB7  H26B  C26  C32   110.85  3.000
 PB7  H26A  C26  C32   110.65  3.000
 PB7  H26   C26  C32   112.71  3.000
 PB7  H29A  C29  H29   106.38  3.000
 PB7  H29A  C29  C33   109.09  3.000
 PB7  H29   C29  C33   110.13  3.000
 PB7  H29A  C29  C15   110.31  3.000
 PB7  H29   C29  C15   109.27  3.000
 PB7  C33   C29  C15   111.52  3.000
 PB7  H30A  C30  H30   106.71  3.000
 PB7  H30A  C30  C37   109.76  3.000
 PB7  H30   C30  C37   108.96  3.000
 PB7  H30A  C30  C16   109.39  3.000
 PB7  H30   C30  C16   109.78  3.000
 PB7  C37   C30  C16   112.09  3.000
 PB7  H31A  C31  H31   105.58  3.000
 PB7  H31A  C31  N42   113.11  3.000
 PB7  H31   C31  N42   107.74  3.000
 PB7  H31A  C31  C17   108.81  3.000
 PB7  H31   C31  C17   108.70  3.000
 PB7  N42   C31  C17   112.58  3.000
 PB7  H33A  C33  H33   106.70  3.000
 PB7  H33A  C33  C35   110.67  3.000
 PB7  H33   C33  C35   108.15  3.000
 PB7  H33A  C33  C29   110.31  3.000
 PB7  H33   C33  C29   108.67  3.000
 PB7  C35   C33  C29   112.14  3.000
 PB7  H34A  C34  H34   105.93  3.000
 PB7  H34A  C34  N42   107.83  3.000
 PB7  H34   C34  N42   112.94  3.000
 PB7  H34A  C34  C38   109.88  3.000
 PB7  H34   C34  C38   108.61  3.000
 PB7  N42   C34  C38   111.48  3.000
 PB7  H35   C35  N39   105.69  3.000
 PB7  H35   C35  C33   106.64  3.000
 PB7  N39   C35  C33   114.24  3.000
 PB7  H35   C35  C21   107.20  3.000
 PB7  N39   C35  C21   110.24  3.000
 PB7  C33   C35  C21   112.30  3.000
 PB7  H36   C36  C32   107.55  3.000
 PB7  H36   C36  C27   107.11  3.000
 PB7  C32   C36  C27   110.04  3.000
 PB7  H36   C36  C24   105.90  3.000
 PB7  C32   C36  C24   113.59  3.000
 PB7  C27   C36  C24   112.24  3.000
 PB7  H37   C37  N41   107.12  3.000
 PB7  H37   C37  C38   107.60  3.000
 PB7  N41   C37  C38   109.57  3.000
 PB7  H37   C37  C30   108.56  3.000
 PB7  N41   C37  C30   110.43  3.000
 PB7  C38   C37  C30   113.33  3.000
 PB7  H38   C38  O46   105.69  3.000
 PB7  H38   C38  C37   106.44  3.000
 PB7  O46   C38  C37   111.59  3.000
 PB7  H38   C38  C34   108.35  3.000
 PB7  O46   C38  C34   112.84  3.000
 PB7  C37   C38  C34   111.50  3.000
 PB7  C35   N39  C23   119.69  3.000
 PB7  C35   N39  C19   126.36  3.000
 PB7  C23   N39  C19   113.78  3.000
 PB7  HN41  N41  C37   116.36  3.000
 PB7  HN41  N41  C21   118.81  3.000
 PB7  C37   N41  C21   123.72  3.000
 PB7  HO46  O46  C38   108.97  3.000
 PB7  C28   O47  C18   118.42  3.000
 PB7  HN40  N40  C24   117.91  3.000
 PB7  HN40  N40  C20   117.42  3.000
 PB7  C24   N40  C20   124.65  3.000
 PB7  H27B  C27  H27A  106.66  3.000
 PB7  H27B  C27  H27   107.66  3.000
 PB7  H27A  C27  H27   106.80  3.000
 PB7  H27B  C27  C36   113.01  3.000
 PB7  H27A  C27  C36   110.15  3.000
 PB7  H27   C27  C36   112.22  3.000
 PB7  O44   C20  N40   122.87  3.000
 PB7  O44   C20  C25   121.95  3.000
 PB7  N40   C20  C25   115.17  3.000
 PB7  H32A  C32  H32   105.80  3.000
 PB7  H32A  C32  C36   109.79  3.000
 PB7  H32   C32  C36   110.48  3.000
 PB7  H32A  C32  C26   109.34  3.000
 PB7  H32   C32  C26   108.10  3.000
 PB7  C36   C32  C26   113.06  3.000
 PB7  HN42  N42  C34   109.19  3.000
 PB7  HN42  N42  C31   109.01  3.000
 PB7  C34   N42  C31   112.44  3.000
 PB7  H28B  C28  H28A  108.66  3.000
 PB7  H28B  C28  H28   108.79  3.000
 PB7  H28A  C28  H28   108.71  3.000
 PB7  H28B  C28  O47   112.00  3.000
 PB7  H28A  C28  O47   112.02  3.000
 PB7  H28   C28  O47   106.56  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
 PB7  CONST_01  C15   C8   C3   C1      0.00   0.0  0
 PB7  CONST_02  C15   C9   C4   C1      0.00   0.0  0
 PB7  CONST_03  C16   C10  C5   C2      0.00   0.0  0
 PB7  CONST_04  C16   C11  C6   C2      0.00   0.0  0
 PB7  CONST_05  C9    C4   C1   C3      0.00   0.0  0
 PB7  CONST_06  C9    C15  C8   C3      0.00   0.0  0
 PB7  CONST_07  C8    C3   C1   C4      0.00   0.0  0
 PB7  CONST_08  C8    C15  C9   C4      0.00   0.0  0
 PB7  CONST_09  C11   C6   C2   C5      0.00   0.0  0
 PB7  CONST_10  C11   C16  C10  C5      0.00   0.0  0
 PB7  CONST_11  C10   C5   C2   C6      0.00   0.0  0
 PB7  CONST_12  C10   C16  C11  C6      0.00   0.0  0
 PB7  CONST_13  C14   C17  C12  C7      0.00   0.0  0
 PB7  CONST_14  C14   C18  C13  C7      0.00   0.0  0
 PB7  CONST_15  C18   C13  C7   C12     0.00   0.0  0
 PB7  CONST_16  C18   C14  C17  C12     0.00   0.0  0
 PB7  CONST_17  C17   C12  C7   C13     0.00   0.0  0
 PB7  CONST_18  C17   C14  C18  C13     0.00   0.0  0
 PB7  CONST_19  C24   C19  N39  C23     0.00   0.0  0
 PB7  CONST_20  C29   C15  C8   C3    180.00   0.0  0
 PB7  CONST_21  C29   C15  C9   C4    180.00   0.0  0
 PB7  CONST_22  C30   C16  C10  C5    180.00   0.0  0
 PB7  CONST_23  C30   C16  C11  C6    180.00   0.0  0
 PB7  CONST_24  C31   C17  C12  C7    180.00   0.0  0
 PB7  CONST_25  O47   C18  C13  C7    180.00   0.0  0
 PB7  CONST_26  O47   C18  C14  C17   180.00   0.0  0
 PB7  CONST_27  C31   C17  C14  C18   180.00   0.0  0
 PB7  CONST_28  O43   C19  N39  C23   180.00   0.0  0
 PB7  CONST_29  C35   N39  C19  C24   180.00   0.0  0
 PB7  CONST_30  H8    C8   C3   C1    180.00   0.0  0
 PB7  CONST_31  H9    C9   C4   C1    180.00   0.0  0
 PB7  CONST_32  H10   C10  C5   C2    180.00   0.0  0
 PB7  CONST_33  H11   C11  C6   C2    180.00   0.0  0
 PB7  CONST_34  H4    C4   C1   C3    180.00   0.0  0
 PB7  CONST_35  H3    C3   C1   C4    180.00   0.0  0
 PB7  CONST_36  H6    C6   C2   C5    180.00   0.0  0
 PB7  CONST_37  H5    C5   C2   C6    180.00   0.0  0
 PB7  CONST_38  H1    C1   C3   C8    180.00   0.0  0
 PB7  CONST_39  H2    C2   C5   C10   180.00   0.0  0
 PB7  CONST_40  H13   C13  C7   C12   180.00   0.0  0
 PB7  CONST_41  H14   C14  C17  C12   180.00   0.0  0
 PB7  CONST_42  H12   C12  C7   C13   180.00   0.0  0
 PB7  CONST_43  H7    C7   C12  C17   180.00   0.0  0
 PB7  CONST_44  O43   C19  N39  C35     0.00   0.0  0
 PB7  CONST_45  C25   C20  N40  C24   180.00   0.0  0
 PB7  CONST_46  O44   C20  N40  C24     0.00   0.0  0
 PB7  CONST_47  C37   N41  C21  C35   180.00   0.0  0
 PB7  CONST_48  O45   C21  N41  C37     0.00   0.0  0
 PB7  CONST_49  HN40  N40  C20  C25     0.00   0.0  0
 PB7  CONST_50  HN41  N41  C21  C35     0.00   0.0  0
 PB7  Var_01    C22   C23  N39  C19    -9.76  30.0  1
 PB7  Var_02    N39   C23  C22  C24    26.54  30.0  1
 PB7  Var_03    C33   C29  C15  C8     86.30  30.0  2
 PB7  Var_04    C37   C30  C16  C10    99.74  30.0  2
 PB7  Var_05    N42   C31  C17  C12   147.55  30.0  2
 PB7  Var_06    C35   C33  C29  C15   177.74  30.0  3
 PB7  Var_07    C34   N42  C31  C17   177.56  30.0  3
 PB7  Var_08    H28   C28  O47  C18   179.27  30.0  3
 PB7  Var_09    C38   C34  N42  C31  -178.41  30.0  1
 PB7  Var_10    H26   C26  C32  C36    62.45  30.0  3
 PB7  Var_11    H25   C25  C20  N40   113.81  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
 PB7  chir_01  C24  C22  C19  N40  positiv
 PB7  chir_02  C35  N39  C33  C21  negativ
 PB7  chir_03  C36  C24  C27  C32  negativ
 PB7  chir_04  C37  C30  C38  N41  negativ
 PB7  chir_05  C38  O46  C37  C34  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
 PB7  plan-1  C1    0.020
 PB7  plan-1  C3    0.020
 PB7  plan-1  C4    0.020
 PB7  plan-1  C8    0.020
 PB7  plan-1  C9    0.020
 PB7  plan-1  C15   0.020
 PB7  plan-1  C29   0.020
 PB7  plan-1  H1    0.020
 PB7  plan-1  H3    0.020
 PB7  plan-1  H4    0.020
 PB7  plan-1  H8    0.020
 PB7  plan-1  H9    0.020
 PB7  plan-2  C2    0.020
 PB7  plan-2  C5    0.020
 PB7  plan-2  C6    0.020
 PB7  plan-2  C10   0.020
 PB7  plan-2  C11   0.020
 PB7  plan-2  C16   0.020
 PB7  plan-2  C30   0.020
 PB7  plan-2  H2    0.020
 PB7  plan-2  H5    0.020
 PB7  plan-2  H6    0.020
 PB7  plan-2  H10   0.020
 PB7  plan-2  H11   0.020
 PB7  plan-3  C7    0.020
 PB7  plan-3  C12   0.020
 PB7  plan-3  C13   0.020
 PB7  plan-3  C14   0.020
 PB7  plan-3  C17   0.020
 PB7  plan-3  C18   0.020
 PB7  plan-3  C31   0.020
 PB7  plan-3  O47   0.020
 PB7  plan-3  H12   0.020
 PB7  plan-3  H13   0.020
 PB7  plan-3  H14   0.020
 PB7  plan-3  H7    0.020
 PB7  plan-4  C24   0.020
 PB7  plan-4  C25   0.020
 PB7  plan-4  N40   0.020
 PB7  plan-4  C20   0.020
 PB7  plan-4  O44   0.020
 PB7  plan-4  HN40  0.020
 PB7  plan-5  C21   0.020
 PB7  plan-5  C35   0.020
 PB7  plan-5  C37   0.020
 PB7  plan-5  N41   0.020
 PB7  plan-5  O45   0.020
 PB7  plan-5  HN41  0.020
 PB7  plan-6  C19   0.020
 PB7  plan-6  C23   0.020
 PB7  plan-6  C24   0.020
 PB7  plan-6  C35   0.020
 PB7  plan-6  N39   0.020
 PB7  plan-6  O43   0.020

