# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 22:37:32 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC(C)C)(NC(C)=O)C4=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
 PB0  PB0  (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-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 OK
;

data_comp_PB0
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
 PB0  C1    C  CR16  0  -0.274  -1.4284   7.3458  -2.0790
 PB0  C2    C  CR16  0  -0.240  -1.4093   6.5450  -3.2130
 PB0  C3    C  CR16  0  -0.240  -1.7924   6.7937  -0.8567
 PB0  C4    C  CR16  0  -0.317  -1.7523   5.2016  -3.1236
 PB0  C5    C  CR16  0  -0.306  -2.1359   5.4516  -0.7733
 PB0  C6    C  CR16  0  -0.482  -0.1742  -2.5497  -2.8102
 PB0  C7    C  CR16  0  -0.448   0.7251  -3.5360  -0.8090
 PB0  C8    C  CR16  0  -0.573  -1.4804  -4.1852  -1.5812
 PB0  C9    C  CR6   0   0.135  -2.1214   4.6379  -1.9050
 PB0  C10   C  CR6   0   0.174   0.8565  -2.6591  -1.8824
 PB0  C11   C  CR6   0   0.549  -1.3121  -3.3148  -2.6396
 PB0  C12   C  CR6   0   0.564  -0.4335  -4.2710  -0.6820
 PB0  C13   C  CR5   0   0.639  -3.0206   0.7645   0.7147
 PB0  C14   C  C     0   0.535  -2.5000  -1.4267   2.7708
 PB0  C15   C  C     0   0.587  -0.3736   0.0664  -0.6376
 PB0  C16   C  CH2   0  -0.508  -4.7068  -0.6808  -0.1188
 PB0  C17   C  CH2   0  -0.489   5.6830   0.5579  -0.5314
 PB0  C18   C  CH2   0  -0.277  -3.5500  -0.5996  -1.1062
 PB0  C19   C  CH2   0  -0.323   5.3483  -0.5542   1.5327
 PB0  C20   C  CH1   0   0.057   6.4707  -0.0101   0.6416
 PB0  C21   C  CH1   0  -0.151   4.4952  -0.4084  -0.6733
 PB0  C22   C  CR5   0  -0.027  -4.0797  -0.2502   1.2103
 PB0  C23   C  CH3   0  -0.783  -1.6771  -2.6876   2.8783
 PB0  C24   C  CH3   0  -0.673   9.9954   1.1098   3.7975
 PB0  C25   C  CH3   0  -0.656  -6.7023   0.2923   4.0572
 PB0  C26   C  CH3   0  -0.661  -6.8399  -1.4282   2.2481
 PB0  C27   C  CH2   0  -0.509  -2.4554   3.1768  -1.7945
 PB0  C28   C  CH2   0  -0.552   2.0731  -1.7856  -1.9810
 PB0  C29   C  CH2   0  -0.405  -5.0309   0.3839   2.2214
 PB0  C30   C  CH2   0  -0.465   8.9729   1.6155   2.7886
 PB0  C31   C  CH2   0  -0.422  -1.2576   2.3754  -1.2857
 PB0  C33   C  CH1   0  -0.242  -1.5378   0.8676  -1.2484
 PB0  C34   C  CH1   0   0.040   3.1969   0.3214  -1.0140
 PB0  C35   C  CH1   0  -0.234  -5.9005  -0.5494   3.0670
 PB0  C36   C  CH1   0  -0.078   1.9708  -0.5994  -1.0073
 PB0  N37   N  NH1   0  -0.606   4.3772  -1.1216   0.6083
 PB0  N38   N  NR5   0  -0.464  -2.7626   0.4991  -0.5874
 PB0  N40   N  NH1   0  -0.644   0.7890   0.1804  -1.3026
 PB0  O41   O  O     0  -0.470  -2.5101   1.6447   1.3760
 PB0  O42   O  O     0  -0.490  -2.3880  -0.5115   3.5690
 PB0  O43   O  O     0  -0.449  -0.5231  -0.6134   0.3607
 PB0  O44   O  OH1   0  -0.667   3.3137   1.0318  -2.2296
 PB0  O45   O  O2    0  -0.495   7.2785   0.9754   1.2259
 PB0  F46   F  F     0  -0.313  -2.3057  -3.2023  -3.5336
 PB0  F47   F  F     0  -0.313  -0.5600  -5.1083   0.3579
 PB0  H1    H  HCR6  0   0.253  -1.1642   8.3933  -2.1467
 PB0  H2    H  HCR6  0   0.253  -1.1293   6.9663  -4.1701
 PB0  H3    H  HCR6  0   0.253  -1.8113   7.4118   0.0320
 PB0  H4    H  HCR6  0   0.245  -1.7366   4.5824  -4.0133
 PB0  H5    H  HCR6  0   0.245  -2.4220   5.0283   0.1832
 PB0  H6    H  HCR6  0   0.275  -0.0954  -1.8750  -3.6535
 PB0  H7    H  HCR6  0   0.266   1.5102  -3.6312  -0.0690
 PB0  H8    H  HCR6  0   0.301  -2.3801  -4.7749  -1.4658
 PB0  H16   H  HCH2  0   0.270  -5.4891   0.0260  -0.3990
 PB0  H16A  H  HCH2  0   0.270  -5.1537  -1.6735  -0.0903
 PB0  H17   H  HCH2  0   0.235   5.3374   1.5633  -0.2714
 PB0  H17A  H  HCH2  0   0.252   6.2731   0.6345  -1.4439
 PB0  H18   H  HCH2  0   0.237  -2.9643  -1.5249  -1.1343
 PB0  H18A  H  HCH2  0   0.262  -3.8848  -0.3895  -2.1226
 PB0  H19   H  HCH2  0   0.242   5.6727  -1.3082   2.2503
 PB0  H19A  H  HCH2  0   0.217   4.9094   0.2744   2.1007
 PB0  H20   H  HCH1  0   0.201   7.0862  -0.8556   0.2960
 PB0  H21   H  HCH1  0   0.247   4.7050  -1.1322  -1.4691
 PB0  H23   H  HCH3  0   0.273  -0.6919  -2.4914   2.4536
 PB0  H23A  H  HCH3  0   0.257  -1.5475  -2.9630   3.9229
 PB0  H23B  H  HCH3  0   0.243  -2.1051  -3.5331   2.3429
 PB0  H24   H  HCH3  0   0.236  10.5356   1.9368   4.2575
 PB0  H24A  H  HCH3  0   0.222   9.5170   0.5422   4.5975
 PB0  H24B  H  HCH3  0   0.222  10.7311   0.4568   3.3248
 PB0  H25   H  HCH3  0   0.226  -7.2995  -0.3387   4.7172
 PB0  H25A  H  HCH3  0   0.224  -6.0493   0.9032   4.6825
 PB0  H25B  H  HCH3  0   0.213  -7.3867   0.9660   3.5347
 PB0  H26   H  HCH3  0   0.212  -7.4710  -0.8256   1.5902
 PB0  H26A  H  HCH3  0   0.225  -6.3029  -2.1467   1.6298
 PB0  H26B  H  HCH3  0   0.229  -7.4990  -2.0008   2.9029
 PB0  H27   H  HCH2  0   0.253  -3.3005   3.0429  -1.1168
 PB0  H27A  H  HCH2  0   0.243  -2.7642   2.7906  -2.7700
 PB0  H28   H  HCH2  0   0.269   2.9626  -2.3757  -1.7514
 PB0  H28A  H  HCH2  0   0.255   2.1881  -1.4227  -3.0057
 PB0  H29   H  HCH2  0   0.242  -4.4441   1.0009   2.9032
 PB0  H29A  H  HCH2  0   0.224  -5.6802   1.0742   1.6708
 PB0  H30   H  HCH2  0   0.224   8.2785   2.3032   3.2787
 PB0  H30A  H  HCH2  0   0.224   9.4777   2.1810   2.0011
 PB0  H31   H  HCH2  0   0.243  -0.4154   2.5464  -1.9604
 PB0  H31A  H  HCH2  0   0.254  -0.9545   2.7382  -0.3041
 PB0  H32   H  HCH2  0   0.194   8.8864  -0.2376   1.6930
 PB0  H32A  H  HCH2  0   0.197   7.6765  -0.0858   2.9655
 PB0  H33   H  HCH1  0   0.284  -1.6478   0.5424  -2.2890
 PB0  H34   H  HCH1  0   0.243   3.0207   1.0783  -0.2417
 PB0  H35   H  HCH1  0   0.223  -5.2394  -1.2019   3.6452
 PB0  H36   H  HCH1  0   0.269   1.8686  -0.9874   0.0056
 PB0  HN37  H  HNH1  0   0.358   4.5739  -2.1020   0.4704
 PB0  HN40  H  HNH1  0   0.391   0.8195   0.7467  -2.1368
 PB0  HO44  H  HOH1  0   0.448   3.6618   0.4410  -2.9060
 PB0  N39   N  NH1   0  -0.642  -3.3529  -1.4087   1.7235
 PB0  C32   C  CH2   0  -0.130   8.1948   0.4706   2.1729
 PB0  HN39  H  HNH1  0   0.391  -3.2951  -2.1971   1.0991

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
 PB0  C1   C3    aromatic  1.390  0.020  1.390
 PB0  C1   C2    aromatic  1.388  0.020  1.388
 PB0  C1   H1    single    0.930  0.020  1.080
 PB0  C2   C4    aromatic  1.389  0.020  1.389
 PB0  C2   H2    single    0.930  0.020  1.080
 PB0  C3   C5    aromatic  1.388  0.020  1.388
 PB0  C3   H3    single    0.930  0.020  1.080
 PB0  C4   C9    aromatic  1.392  0.020  1.392
 PB0  C4   H4    single    0.930  0.020  1.080
 PB0  C5   C9    aromatic  1.394  0.020  1.394
 PB0  C5   H5    single    0.930  0.020  1.080
 PB0  C11  C6    aromatic  1.382  0.020  1.382
 PB0  C6   C10   aromatic  1.391  0.020  1.391
 PB0  C6   H6    single    0.930  0.020  1.080
 PB0  C12  C7    aromatic  1.378  0.020  1.378
 PB0  C10  C7    aromatic  1.392  0.020  1.392
 PB0  C7   H7    single    0.930  0.020  1.080
 PB0  C11  C8    aromatic  1.381  0.020  1.381
 PB0  C8   C12   aromatic  1.383  0.020  1.383
 PB0  C8   H8    single    0.930  0.020  1.080
 PB0  C9   C27   single    1.503  0.020  1.503
 PB0  C10  C28   single    1.501  0.020  1.501
 PB0  F46  C11   single    1.341  0.020  1.341
 PB0  C12  F47   single    1.341  0.020  1.341
 PB0  N38  C13   single    1.354  0.020  1.354
 PB0  C13  O41   double    1.214  0.020  1.214
 PB0  C13  C22   single    1.548  0.020  1.548
 PB0  O42  C14   double    1.220  0.020  1.220
 PB0  C23  C14   single    1.509  0.020  1.509
 PB0  C14  N39   single    1.351  0.020  1.351
 PB0  C33  C15   single    1.540  0.020  1.540
 PB0  O43  C15   double    1.217  0.020  1.217
 PB0  C15  N40   single    1.344  0.020  1.344
 PB0  C16  C18   single    1.523  0.020  1.523
 PB0  C16  C22   single    1.531  0.020  1.531
 PB0  C16  H16   single    0.970  0.020  1.090
 PB0  C16  H16A  single    0.970  0.020  1.090
 PB0  C17  C20   single    1.523  0.020  1.523
 PB0  C17  C21   single    1.538  0.020  1.538
 PB0  C17  H17   single    0.970  0.020  1.090
 PB0  C17  H17A  single    0.970  0.020  1.090
 PB0  C18  N38   single    1.448  0.020  1.448
 PB0  C18  H18   single    0.970  0.020  1.090
 PB0  C18  H18A  single    0.970  0.020  1.090
 PB0  C20  C19   single    1.533  0.020  1.533
 PB0  C19  N37   single    1.456  0.020  1.456
 PB0  C19  H19   single    0.970  0.020  1.090
 PB0  C19  H19A  single    0.970  0.020  1.090
 PB0  C20  O45   single    1.402  0.020  1.402
 PB0  C20  H20   single    0.970  0.020  1.090
 PB0  C21  C34   single    1.528  0.020  1.528
 PB0  C21  N37   single    1.472  0.020  1.472
 PB0  C21  H21   single    0.970  0.020  1.090
 PB0  N39  C22   single    1.461  0.020  1.461
 PB0  C22  C29   single    1.526  0.020  1.526
 PB0  C23  H23   single    0.970  0.020  1.090
 PB0  C23  H23A  single    0.970  0.020  1.090
 PB0  C23  H23B  single    0.970  0.020  1.090
 PB0  C30  C24   single    1.523  0.020  1.523
 PB0  C24  H24   single    0.970  0.020  1.090
 PB0  C24  H24A  single    0.970  0.020  1.090
 PB0  C24  H24B  single    0.970  0.020  1.090
 PB0  C35  C25   single    1.527  0.020  1.527
 PB0  C25  H25   single    0.970  0.020  1.090
 PB0  C25  H25A  single    0.970  0.020  1.090
 PB0  C25  H25B  single    0.970  0.020  1.090
 PB0  C26  C35   single    1.525  0.020  1.525
 PB0  C26  H26   single    0.970  0.020  1.090
 PB0  C26  H26A  single    0.970  0.020  1.090
 PB0  C26  H26B  single    0.970  0.020  1.090
 PB0  C27  C31   single    1.528  0.020  1.528
 PB0  C27  H27   single    0.970  0.020  1.090
 PB0  C27  H27A  single    0.970  0.020  1.090
 PB0  C36  C28   single    1.538  0.020  1.538
 PB0  C28  H28   single    0.970  0.020  1.090
 PB0  C28  H28A  single    0.970  0.020  1.090
 PB0  C29  C35   single    1.530  0.020  1.530
 PB0  C29  H29   single    0.970  0.020  1.090
 PB0  C29  H29A  single    0.970  0.020  1.090
 PB0  C32  C30   single    1.515  0.020  1.515
 PB0  C30  H30   single    0.970  0.020  1.090
 PB0  C30  H30A  single    0.970  0.020  1.090
 PB0  C31  C33   single    1.534  0.020  1.534
 PB0  C31  H31   single    0.970  0.020  1.090
 PB0  C31  H31A  single    0.970  0.020  1.090
 PB0  C32  O45   single    1.411  0.020  1.411
 PB0  C32  H32   single    0.970  0.020  1.090
 PB0  C32  H32A  single    0.970  0.020  1.090
 PB0  C33  N38   single    1.440  0.020  1.440
 PB0  C33  H33   single    0.970  0.020  1.090
 PB0  C36  C34   single    1.533  0.020  1.533
 PB0  C34  O44   single    1.413  0.020  1.413
 PB0  C34  H34   single    0.970  0.020  1.090
 PB0  C35  H35   single    0.970  0.020  1.090
 PB0  N40  C36   single    1.446  0.020  1.446
 PB0  C36  H36   single    0.970  0.020  1.090
 PB0  N37  HN37  single    0.890  0.020  1.040
 PB0  N39  HN39  single    0.860  0.020  1.020
 PB0  N40  HN40  single    0.860  0.020  1.020
 PB0  O44  HO44  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
 PB0  H1    C1   C3    120.22  3.000
 PB0  H1    C1   C2    120.25  3.000
 PB0  C3    C1   C2    119.53  3.000
 PB0  H2    C2   C4    119.80  3.000
 PB0  H2    C2   C1    120.08  3.000
 PB0  C4    C2   C1    120.11  3.000
 PB0  H3    C3   C5    119.89  3.000
 PB0  H3    C3   C1    119.98  3.000
 PB0  C5    C3   C1    120.12  3.000
 PB0  H4    C4   C9    119.39  3.000
 PB0  H4    C4   C2    119.73  3.000
 PB0  C9    C4   C2    120.88  3.000
 PB0  H5    C5   C9    119.41  3.000
 PB0  H5    C5   C3    119.72  3.000
 PB0  C9    C5   C3    120.87  3.000
 PB0  H6    C6   C11   120.07  3.000
 PB0  H6    C6   C10   120.96  3.000
 PB0  C11   C6   C10   118.97  3.000
 PB0  H7    C7   C12   119.98  3.000
 PB0  H7    C7   C10   120.91  3.000
 PB0  C12   C7   C10   119.10  3.000
 PB0  H8    C8   C12   121.76  3.000
 PB0  H8    C8   C11   121.79  3.000
 PB0  C12   C8   C11   116.45  3.000
 PB0  C27   C9   C5    120.37  3.000
 PB0  C27   C9   C4    121.12  3.000
 PB0  C5    C9   C4    118.48  3.000
 PB0  C28   C10  C7    119.58  3.000
 PB0  C28   C10  C6    120.74  3.000
 PB0  C7    C10  C6    119.59  3.000
 PB0  F46   C11  C8    118.27  3.000
 PB0  F46   C11  C6    118.77  3.000
 PB0  C8    C11  C6    122.96  3.000
 PB0  F47   C12  C8    118.14  3.000
 PB0  F47   C12  C7    118.93  3.000
 PB0  C8    C12  C7    122.93  3.000
 PB0  O41   C13  N38   125.89  3.000
 PB0  O41   C13  C22   126.07  3.000
 PB0  N38   C13  C22   108.04  3.000
 PB0  O42   C14  N39   123.74  3.000
 PB0  N39   C14  C23   114.24  3.000
 PB0  O42   C14  C23   122.02  3.000
 PB0  O43   C15  N40   124.02  3.000
 PB0  N40   C15  C33   114.43  3.000
 PB0  O43   C15  C33   121.55  3.000
 PB0  H16A  C16  H16   107.64  3.000
 PB0  H16A  C16  C22   113.68  3.000
 PB0  H16   C16  C22   109.53  3.000
 PB0  H16A  C16  C18   112.16  3.000
 PB0  H16   C16  C18   110.10  3.000
 PB0  C22   C16  C18   103.69  3.000
 PB0  H17A  C17  H17   107.79  3.000
 PB0  H17A  C17  C21   112.66  3.000
 PB0  H17   C17  C21   110.81  3.000
 PB0  H17A  C17  C20   113.03  3.000
 PB0  H17   C17  C20   108.85  3.000
 PB0  C21   C17  C20   103.66  3.000
 PB0  H18A  C18  H18   107.64  3.000
 PB0  H18A  C18  N38   110.77  3.000
 PB0  H18   C18  N38   111.06  3.000
 PB0  H18A  C18  C16   112.41  3.000
 PB0  H18   C18  C16   112.19  3.000
 PB0  N38   C18  C16   102.78  3.000
 PB0  H19A  C19  H19   107.51  3.000
 PB0  H19A  C19  N37   110.89  3.000
 PB0  H19   C19  N37   110.29  3.000
 PB0  H19A  C19  C20   109.03  3.000
 PB0  H19   C19  C20   114.22  3.000
 PB0  N37   C19  C20   104.93  3.000
 PB0  H20   C20  O45   110.39  3.000
 PB0  H20   C20  C19   108.61  3.000
 PB0  O45   C20  C19   115.42  3.000
 PB0  H20   C20  C17   109.49  3.000
 PB0  O45   C20  C17   110.91  3.000
 PB0  C19   C20  C17   101.62  3.000
 PB0  H21   C21  N37   109.13  3.000
 PB0  H21   C21  C34   108.43  3.000
 PB0  N37   C21  C34   110.95  3.000
 PB0  H21   C21  C17   109.53  3.000
 PB0  N37   C21  C17   106.63  3.000
 PB0  C34   C21  C17   112.14  3.000
 PB0  N39   C22  C29   114.01  3.000
 PB0  C29   C22  C16   115.89  3.000
 PB0  N39   C22  C16   106.60  3.000
 PB0  C29   C22  C13   111.47  3.000
 PB0  N39   C22  C13   106.97  3.000
 PB0  C16   C22  C13   100.76  3.000
 PB0  H23B  C23  H23A  108.81  3.000
 PB0  H23B  C23  H23   107.66  3.000
 PB0  H23A  C23  H23   108.16  3.000
 PB0  H23B  C23  C14   113.55  3.000
 PB0  H23A  C23  C14   110.16  3.000
 PB0  H23   C23  C14   108.33  3.000
 PB0  H24B  C24  H24A  107.56  3.000
 PB0  H24B  C24  H24   107.63  3.000
 PB0  H24A  C24  H24   107.62  3.000
 PB0  H24B  C24  C30   111.37  3.000
 PB0  H24A  C24  C30   111.34  3.000
 PB0  H24   C24  C30   111.14  3.000
 PB0  H25B  C25  H25A  107.67  3.000
 PB0  H25B  C25  H25   107.63  3.000
 PB0  H25A  C25  H25   107.74  3.000
 PB0  H25B  C25  C35   111.00  3.000
 PB0  H25A  C25  C35   111.46  3.000
 PB0  H25   C25  C35   111.16  3.000
 PB0  H26B  C26  H26A  106.99  3.000
 PB0  H26B  C26  H26   107.56  3.000
 PB0  H26A  C26  H26   107.86  3.000
 PB0  H26B  C26  C35   110.63  3.000
 PB0  H26A  C26  C35   112.41  3.000
 PB0  H26   C26  C35   111.18  3.000
 PB0  H27A  C27  H27   106.97  3.000
 PB0  H27A  C27  C31   109.46  3.000
 PB0  H27   C27  C31   109.62  3.000
 PB0  H27A  C27  C9    109.90  3.000
 PB0  H27   C27  C9    109.69  3.000
 PB0  C31   C27  C9    111.11  3.000
 PB0  H28A  C28  H28   106.91  3.000
 PB0  H28A  C28  C36   110.15  3.000
 PB0  H28   C28  C36   109.75  3.000
 PB0  H28A  C28  C10   109.87  3.000
 PB0  H28   C28  C10   109.39  3.000
 PB0  C36   C28  C10   110.69  3.000
 PB0  H29A  C29  H29   106.04  3.000
 PB0  H29A  C29  C35   108.96  3.000
 PB0  H29   C29  C35   107.77  3.000
 PB0  H29A  C29  C22   107.35  3.000
 PB0  H29   C29  C22   108.30  3.000
 PB0  C35   C29  C22   117.83  3.000
 PB0  H30A  C30  H30   106.90  3.000
 PB0  H30A  C30  C32   109.59  3.000
 PB0  H30   C30  C32   109.35  3.000
 PB0  H30A  C30  C24   109.82  3.000
 PB0  H30   C30  C24   109.78  3.000
 PB0  C32   C30  C24   111.30  3.000
 PB0  H31A  C31  H31   106.84  3.000
 PB0  H31A  C31  C33   110.87  3.000
 PB0  H31   C31  C33   108.03  3.000
 PB0  H31A  C31  C27   110.08  3.000
 PB0  H31   C31  C27   108.45  3.000
 PB0  C33   C31  C27   112.36  3.000
 PB0  H33   C33  N38   105.94  3.000
 PB0  H33   C33  C31   106.68  3.000
 PB0  N38   C33  C31   114.72  3.000
 PB0  H33   C33  C15   107.35  3.000
 PB0  N38   C33  C15   109.15  3.000
 PB0  C31   C33  C15   112.52  3.000
 PB0  H34   C34  O44   105.81  3.000
 PB0  H34   C34  C36   106.45  3.000
 PB0  O44   C34  C36   111.83  3.000
 PB0  H34   C34  C21   108.03  3.000
 PB0  O44   C34  C21   111.21  3.000
 PB0  C36   C34  C21   113.06  3.000
 PB0  H35   C35  C29   108.20  3.000
 PB0  H35   C35  C26   108.20  3.000
 PB0  C29   C35  C26   113.88  3.000
 PB0  H35   C35  C25   107.65  3.000
 PB0  C29   C35  C25   108.69  3.000
 PB0  C26   C35  C25   110.02  3.000
 PB0  H36   C36  N40   107.77  3.000
 PB0  H36   C36  C34   107.03  3.000
 PB0  N40   C36  C34   109.19  3.000
 PB0  H36   C36  C28   108.67  3.000
 PB0  N40   C36  C28   109.93  3.000
 PB0  C34   C36  C28   114.02  3.000
 PB0  HN37  N37  C21   109.64  3.000
 PB0  HN37  N37  C19   109.59  3.000
 PB0  C21   N37  C19   108.10  3.000
 PB0  C33   N38  C18   119.50  3.000
 PB0  C33   N38  C13   123.61  3.000
 PB0  C18   N38  C13   112.94  3.000
 PB0  HN40  N40  C36   116.54  3.000
 PB0  HN40  N40  C15   118.87  3.000
 PB0  C36   N40  C15   124.05  3.000
 PB0  HO44  O44  C34   109.01  3.000
 PB0  C32   O45  C20   113.73  3.000
 PB0  HN39  N39  C22   115.56  3.000
 PB0  HN39  N39  C14   115.72  3.000
 PB0  C22   N39  C14   126.67  3.000
 PB0  H32A  C32  H32   106.58  3.000
 PB0  H32A  C32  O45   111.04  3.000
 PB0  H32   C32  O45   110.23  3.000
 PB0  H32A  C32  C30   109.38  3.000
 PB0  H32   C32  C30   109.94  3.000
 PB0  O45   C32  C30   109.63  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
 PB0  CONST_01  C9    C5   C3   C1      0.00   0.0  0
 PB0  CONST_02  C9    C4   C2   C1      0.00   0.0  0
 PB0  CONST_03  C5    C3   C1   C2      0.00   0.0  0
 PB0  CONST_04  C5    C9   C4   C2      0.00   0.0  0
 PB0  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 PB0  CONST_06  C4    C9   C5   C3      0.00   0.0  0
 PB0  CONST_07  C12   C8   C11  C6      0.00   0.0  0
 PB0  CONST_08  C12   C7   C10  C6      0.00   0.0  0
 PB0  CONST_09  C11   C8   C12  C7      0.00   0.0  0
 PB0  CONST_10  C11   C6   C10  C7      0.00   0.0  0
 PB0  CONST_11  C10   C6   C11  C8      0.00   0.0  0
 PB0  CONST_12  C10   C7   C12  C8      0.00   0.0  0
 PB0  CONST_13  C22   C13  N38  C18     0.00   0.0  0
 PB0  CONST_14  C27   C9   C4   C2    180.00   0.0  0
 PB0  CONST_15  C27   C9   C5   C3    180.00   0.0  0
 PB0  CONST_16  F46   C11  C6   C10   180.00   0.0  0
 PB0  CONST_17  F47   C12  C7   C10   180.00   0.0  0
 PB0  CONST_18  C28   C10  C6   C11   180.00   0.0  0
 PB0  CONST_19  F47   C12  C8   C11   180.00   0.0  0
 PB0  CONST_20  C28   C10  C7   C12   180.00   0.0  0
 PB0  CONST_21  F46   C11  C8   C12   180.00   0.0  0
 PB0  CONST_22  O41   C13  N38  C18   180.00   0.0  0
 PB0  CONST_24  H5    C5   C3   C1    180.00   0.0  0
 PB0  CONST_25  H4    C4   C2   C1    180.00   0.0  0
 PB0  CONST_26  H3    C3   C1   C2    180.00   0.0  0
 PB0  CONST_27  H2    C2   C1   C3    180.00   0.0  0
 PB0  CONST_28  H1    C1   C2   C4    180.00   0.0  0
 PB0  CONST_29  H8    C8   C11  C6    180.00   0.0  0
 PB0  CONST_30  H7    C7   C10  C6    180.00   0.0  0
 PB0  CONST_31  H6    C6   C10  C7    180.00   0.0  0
 PB0  CONST_33  O42   C14  N39  C22     0.00   0.0  0
 PB0  CONST_34  C23   C14  N39  C22   180.00   0.0  0
 PB0  CONST_35  C36   N40  C15  C33   180.00   0.0  0
 PB0  CONST_36  O43   C15  N40  C36     0.00   0.0  0
 PB0  CONST_37  HN39  N39  C14  C23     0.00   0.0  0
 PB0  CONST_38  HN40  N40  C15  C33     0.00   0.0  0
 PB0  Var_01    C16   C18  N38  C13    19.96  30.0  1
 PB0  Var_02    C21   N37  C19  C20   -27.17  30.0  1
 PB0  Var_03    N38   C18  C16  C22   -32.47  30.0  1
 PB0  Var_04    C31   C27  C9   C4     97.90  30.0  2
 PB0  Var_05    C36   C28  C10  C6     99.43  30.0  2
 PB0  Var_06    C33   C31  C27  C9   -176.28  30.0  3
 PB0  Var_07    C30   C32  O45  C20  -177.46  30.0  1
 PB0  Var_08    C25   C35  C29  C22   176.63  30.0  3
 PB0  Var_09    O45   C32  C30  C24  -178.81  30.0  1
 PB0  Var_10    H26   C26  C35  C25    67.13  30.0  3
 PB0  Var_11    H25   C25  C35  C26    57.62  30.0  3
 PB0  Var_12    H24   C24  C30  C32  -178.54  30.0  3
 PB0  Var_13    H23   C23  C14  N39    99.10  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
 PB0  chir_01  C20  C17  C19  O45  positiv
 PB0  chir_02  C21  N37  C34  C17  negativ
 PB0  chir_03  C22  C16  C13  C29  negativ
 PB0  chir_04  C33  N38  C31  C15  negativ
 PB0  chir_05  C34  O44  C21  C36  positiv
 PB0  chir_06  C36  N40  C28  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
 PB0  plan-1  C1    0.020
 PB0  plan-1  C2    0.020
 PB0  plan-1  C3    0.020
 PB0  plan-1  C4    0.020
 PB0  plan-1  C5    0.020
 PB0  plan-1  C9    0.020
 PB0  plan-1  C27   0.020
 PB0  plan-1  H1    0.020
 PB0  plan-1  H2    0.020
 PB0  plan-1  H3    0.020
 PB0  plan-1  H4    0.020
 PB0  plan-1  H5    0.020
 PB0  plan-2  C6    0.020
 PB0  plan-2  C7    0.020
 PB0  plan-2  C8    0.020
 PB0  plan-2  C10   0.020
 PB0  plan-2  C11   0.020
 PB0  plan-2  C12   0.020
 PB0  plan-2  C28   0.020
 PB0  plan-2  F46   0.020
 PB0  plan-2  F47   0.020
 PB0  plan-2  H6    0.020
 PB0  plan-2  H7    0.020
 PB0  plan-2  H8    0.020
 PB0  plan-3  C14   0.020
 PB0  plan-3  C22   0.020
 PB0  plan-3  C23   0.020
 PB0  plan-3  O42   0.020
 PB0  plan-3  N39   0.020
 PB0  plan-3  HN39  0.020
 PB0  plan-4  C15   0.020
 PB0  plan-4  C33   0.020
 PB0  plan-4  C36   0.020
 PB0  plan-4  N40   0.020
 PB0  plan-4  O43   0.020
 PB0  plan-4  HN40  0.020
 PB0  plan-5  C13   0.020
 PB0  plan-5  C18   0.020
 PB0  plan-5  C22   0.020
 PB0  plan-5  C33   0.020
 PB0  plan-5  N38   0.020
 PB0  plan-5  O41   0.020

