# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:07:11 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (6aS)-2-methoxy-3-[3-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7
#
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
 PBH  PBH  (6aS)-2-methoxy-3-[3-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]propoxy]-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one  ligand  84  44  .  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_PBH
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
 PBH  C1    C  CH2   0  -0.471   10.1438   3.7890   1.6505
 PBH  O2    O  O2    0  -0.464    7.1911  -2.9082  -0.1191
 PBH  C3    C  CH2   0  -0.276   11.4692   2.8804  -0.1111
 PBH  N4    N  NR5   0  -0.472   10.1583   2.2416  -0.1353
 PBH  O4    O  O2    0  -0.469    0.3750  -2.2368   0.4734
 PBH  N5    N  NT    0  -0.519  -10.5621   0.8530  -0.1823
 PBH  O5    O  O     0  -0.498   10.7784   0.5650  -1.5192
 PBH  N6    N  NT    0  -0.412  -12.9547   2.3950  -0.0380
 PBH  C7    C  CR6   0   0.315    7.3410  -1.5796  -0.2695
 PBH  C9    C  CR16  0  -0.421    6.2059   0.5498  -0.3741
 PBH  N10   N  NH1   0  -0.665    7.4182   2.6082  -0.7676
 PBH  C11   C  CH2   0  -0.295    7.9883   3.3648   0.3373
 PBH  C12   C  CH3   0  -0.440    8.3412  -3.7227  -0.2169
 PBH  C13   C  CH2   0  -0.180    3.7854  -0.8468  -0.0062
 PBH  O13   O  O2    0  -0.465    5.0273  -1.5292  -0.0045
 PBH  C14   C  CH2   0  -0.494    2.7017  -1.8731   0.2561
 PBH  C15   C  CH2   0  -0.181    1.3307  -1.2324   0.1747
 PBH  C17   C  CR6   0   0.388   -0.9316  -1.9347   0.4141
 PBH  C18   C  CR16  0  -0.330   -1.8201  -2.9756   0.7030
 PBH  C19   C  CR16  0  -0.366   -1.4383  -0.6791   0.0879
 PBH  C1A   C  CR15  0  -0.092    9.2750   2.7636   0.9128
 PBH  C20   C  CR16  0  -0.273   -3.1799  -2.7616   0.6617
 PBH  C21   C  CR16  0  -0.292   -2.8108  -0.4785   0.0486
 PBH  C22   C  CR6   0  -0.006   -3.7041  -1.5064   0.3329
 PBH  C23   C  CR5   0   0.473   -5.1504  -1.3253   0.2893
 PBH  C24   C  CR56  0   0.366   -7.1036  -0.3116   0.1203
 PBH  C25   C  CR56  0   0.135   -7.2520  -1.6962   0.3024
 PBH  C26   C  CR16  0  -0.411   -8.1736   0.5534  -0.0387
 PBH  C27   C  CR16  0  -0.336   -8.5338  -2.2345   0.3380
 PBH  C28   C  CR6   0   0.346   -9.4594   0.0091   0.0033
 PBH  C29   C  CR16  0  -0.359   -9.6150  -1.3818   0.1997
 PBH  C2D   C  CH2   0  -0.466   11.5762   3.3802   1.3223
 PBH  C30   C  CH2   0  -0.313  -11.8559   0.2428  -0.4080
 PBH  N30   N  N     0  -0.486   -6.0206  -2.2941   0.4056
 PBH  C31   C  CH2   0  -0.306  -10.6639   2.0046   0.7037
 PBH  C32   C  CH2   0  -0.277  -12.8329   1.2726  -0.9441
 PBH  C33   C  CH2   0  -0.283  -11.6594   3.0104   0.1611
 PBH  C34   C  CH3   0  -0.519  -13.9361   3.3498  -0.4985
 PBH  N40   N  NR15  0  -0.744   -5.7500  -0.1101   0.1171
 PBH  C5A   C  CR6   0  -0.048    8.5976   0.4585  -0.6013
 PBH  C5D   C  C     0   0.503    9.9346   1.0932  -0.8019
 PBH  C6D   C  CR16  0  -0.444    8.5435  -0.9340  -0.4788
 PBH  C8D   C  CR6   0   0.326    6.1506  -0.8233  -0.2088
 PBH  C9A   C  CR6   0   0.225    7.4236   1.1999  -0.5729
 PBH  H1    H  HCH2  0   0.235    9.9469   4.7934   1.2672
 PBH  H1A   H  HCH2  0   0.258    9.9342   3.8010   2.7192
 PBH  H3    H  HCH2  0   0.255   12.2492   2.1715  -0.3810
 PBH  H3A   H  HCH2  0   0.239   11.5043   3.7098  -0.8237
 PBH  H9    H  HCR6  0   0.281    5.3081   1.1531  -0.3710
 PBH  HN10  H  HNH1  0   0.364    7.9331   2.8346  -1.6095
 PBH  H11   H  HCH2  0   0.235    8.1766   4.3743  -0.0334
 PBH  H11A  H  HCH2  0   0.240    7.2585   3.4515   1.1467
 PBH  H12   H  HCH3  0   0.229    9.0741  -3.4926   0.5612
 PBH  H12A  H  HCH3  0   0.261    8.0042  -4.7482  -0.0873
 PBH  H12B  H  HCH3  0   0.229    8.8250  -3.6319  -1.1934
 PBH  H13   H  HCH2  0   0.231    3.7728  -0.0700   0.7666
 PBH  H13A  H  HCH2  0   0.230    3.6253  -0.3546  -0.9726
 PBH  H14   H  HCH2  0   0.251    2.7712  -2.6759  -0.4819
 PBH  H14A  H  HCH2  0   0.252    2.8450  -2.3129   1.2459
 PBH  H15   H  HCH2  0   0.232    1.1594  -0.8290  -0.8295
 PBH  H15A  H  HCH2  0   0.232    1.2444  -0.4025   0.8854
 PBH  H18   H  HCR6  0   0.268   -1.4303  -3.9520   0.9612
 PBH  H19   H  HCR6  0   0.286   -0.7881   0.1538  -0.1408
 PBH  H1AA  H  HCR5  0   0.262    9.0167   1.9438   1.5899
 PBH  H20   H  HCR6  0   0.258   -3.8534  -3.5773   0.8881
 PBH  H21   H  HCR6  0   0.250   -3.1622   0.5081  -0.2250
 PBH  H26   H  HCR6  0   0.266   -8.0146   1.6095  -0.2141
 PBH  H27   H  HCR6  0   0.252   -8.6890  -3.2962   0.4817
 PBH  H29   H  HCR6  0   0.264  -10.6068  -1.8081   0.2556
 PBH  H2D   H  HCH2  0   0.250   12.2862   4.2001   1.4253
 PBH  H2DA  H  HCH2  0   0.238   11.9042   2.5672   1.9736
 PBH  H30   H  HCH2  0   0.250  -11.7571  -0.5546  -1.1457
 PBH  H30A  H  HCH2  0   0.208  -12.2686  -0.2059   0.5091
 PBH  H31   H  HCH2  0   0.212  -10.9735   1.6924   1.7128
 PBH  H31A  H  HCH2  0   0.253   -9.6954   2.4928   0.7982
 PBH  H32   H  HCH2  0   0.239  -13.8104   0.7990  -1.0636
 PBH  H32A  H  HCH2  0   0.192  -12.5028   1.5935  -1.9478
 PBH  H33   H  HCH2  0   0.192  -11.2638   3.4427  -0.7749
 PBH  H33A  H  HCH2  0   0.239  -11.7566   3.8289   0.8783
 PBH  H34   H  HCH3  0   0.233  -14.9092   2.8664  -0.5988
 PBH  H34A  H  HCH3  0   0.233  -14.0372   4.1607   0.2244
 PBH  H34B  H  HCH3  0   0.192  -13.6823   3.7974  -1.4723
 PBH  HN40  H  HNR5  0   0.419   -5.2910   0.7806   0.0159
 PBH  H6D   H  HCR6  0   0.285    9.4644  -1.4995  -0.5342

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
 PBH  C1   C1A   single    1.533  0.020  1.533
 PBH  C1   C2D   single    1.525  0.020  1.525
 PBH  O2   C7    single    1.345  0.020  1.345
 PBH  O2   C12   single    1.413  0.020  1.413
 PBH  C3   N4    single    1.458  0.020  1.458
 PBH  C3   C2D   single    1.522  0.020  1.522
 PBH  N4   C1A   single    1.467  0.020  1.467
 PBH  N4   C5D   single    1.347  0.020  1.347
 PBH  O4   C15   single    1.418  0.020  1.418
 PBH  O4   C17   single    1.342  0.020  1.342
 PBH  N5   C28   single    1.401  0.020  1.401
 PBH  N5   C30   single    1.448  0.020  1.448
 PBH  N5   C31   single    1.457  0.020  1.457
 PBH  O5   C5D   double    1.227  0.020  1.227
 PBH  N6   C32   single    1.448  0.020  1.448
 PBH  N6   C33   single    1.448  0.020  1.448
 PBH  N6   C34   single    1.445  0.020  1.445
 PBH  C7   C6D   aromatic  1.381  0.020  1.381
 PBH  C7   C8D   aromatic  1.412  0.020  1.412
 PBH  C9   C8D   aromatic  1.384  0.020  1.384
 PBH  C9   C9A   aromatic  1.395  0.020  1.395
 PBH  N10  C11   single    1.455  0.020  1.455
 PBH  N10  C9A   single    1.422  0.020  1.422
 PBH  C11  C1A   single    1.532  0.020  1.532
 PBH  C13  O13   single    1.417  0.020  1.417
 PBH  C13  C14   single    1.515  0.020  1.515
 PBH  O13  C8D   single    1.342  0.020  1.342
 PBH  C14  C15   single    1.515  0.020  1.515
 PBH  C17  C18   aromatic  1.399  0.020  1.399
 PBH  C17  C19   aromatic  1.393  0.020  1.393
 PBH  C18  C20   aromatic  1.377  0.020  1.377
 PBH  C19  C21   aromatic  1.388  0.020  1.388
 PBH  C20  C22   aromatic  1.399  0.020  1.399
 PBH  C21  C22   aromatic  1.391  0.020  1.391
 PBH  C22  C23   single    1.458  0.020  1.458
 PBH  C23  N30   aromatic  1.307  0.020  1.307
 PBH  C23  N40   aromatic  1.366  0.020  1.366
 PBH  C24  C25   aromatic  1.404  0.020  1.404
 PBH  C24  C26   aromatic  1.385  0.020  1.385
 PBH  C24  N40   aromatic  1.368  0.020  1.368
 PBH  C25  C27   aromatic  1.391  0.020  1.391
 PBH  C25  N30   aromatic  1.373  0.020  1.373
 PBH  C26  C28   aromatic  1.397  0.020  1.397
 PBH  C27  C29   aromatic  1.384  0.020  1.384
 PBH  C28  C29   aromatic  1.413  0.020  1.413
 PBH  C30  C32   single    1.517  0.020  1.517
 PBH  C31  C33   single    1.516  0.020  1.516
 PBH  C5A  C5D   single    1.493  0.020  1.493
 PBH  C5A  C6D   aromatic  1.399  0.020  1.399
 PBH  C5A  C9A   aromatic  1.389  0.020  1.389
 PBH  C1   H1    single    0.970  0.020  1.090
 PBH  C1   H1A   single    0.970  0.020  1.090
 PBH  C3   H3    single    0.970  0.020  1.090
 PBH  C3   H3A   single    0.970  0.020  1.090
 PBH  C9   H9    single    0.930  0.020  1.080
 PBH  N10  HN10  single    0.890  0.020  1.040
 PBH  C11  H11   single    0.970  0.020  1.090
 PBH  C11  H11A  single    0.970  0.020  1.090
 PBH  C12  H12   single    0.970  0.020  1.090
 PBH  C12  H12A  single    0.970  0.020  1.090
 PBH  C12  H12B  single    0.970  0.020  1.090
 PBH  C13  H13   single    0.970  0.020  1.090
 PBH  C13  H13A  single    0.970  0.020  1.090
 PBH  C14  H14   single    0.970  0.020  1.090
 PBH  C14  H14A  single    0.970  0.020  1.090
 PBH  C15  H15   single    0.970  0.020  1.090
 PBH  C15  H15A  single    0.970  0.020  1.090
 PBH  C18  H18   single    0.930  0.020  1.080
 PBH  C19  H19   single    0.930  0.020  1.080
 PBH  C1A  H1AA  single    0.970  0.020  1.090
 PBH  C20  H20   single    0.930  0.020  1.080
 PBH  C21  H21   single    0.930  0.020  1.080
 PBH  C26  H26   single    0.930  0.020  1.080
 PBH  C27  H27   single    0.930  0.020  1.080
 PBH  C29  H29   single    0.930  0.020  1.080
 PBH  C2D  H2D   single    0.970  0.020  1.090
 PBH  C2D  H2DA  single    0.970  0.020  1.090
 PBH  C30  H30   single    0.970  0.020  1.090
 PBH  C30  H30A  single    0.970  0.020  1.090
 PBH  C31  H31   single    0.970  0.020  1.090
 PBH  C31  H31A  single    0.970  0.020  1.090
 PBH  C32  H32   single    0.970  0.020  1.090
 PBH  C32  H32A  single    0.970  0.020  1.090
 PBH  C33  H33   single    0.970  0.020  1.090
 PBH  C33  H33A  single    0.970  0.020  1.090
 PBH  C34  H34   single    0.970  0.020  1.090
 PBH  C34  H34A  single    0.970  0.020  1.090
 PBH  C34  H34B  single    0.970  0.020  1.090
 PBH  N40  HN40  single    0.860  0.020  1.020
 PBH  C6D  H6D   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
 PBH  H1A   C1   H1    107.41  3.000
 PBH  H1A   C1   C2D   113.25  3.000
 PBH  H1    C1   C2D   109.88  3.000
 PBH  H1A   C1   C1A   111.74  3.000
 PBH  H1    C1   C1A   110.11  3.000
 PBH  C2D   C1   C1A   104.44  3.000
 PBH  C12   O2   C7    118.10  3.000
 PBH  H3A   C3   H3    108.02  3.000
 PBH  H3A   C3   C2D   111.25  3.000
 PBH  H3    C3   C2D   113.41  3.000
 PBH  H3A   C3   N4    110.49  3.000
 PBH  H3    C3   N4    110.78  3.000
 PBH  C2D   C3   N4    102.87  3.000
 PBH  C5D   N4   C1A   123.86  3.000
 PBH  C5D   N4   C3    122.08  3.000
 PBH  C1A   N4   C3    111.94  3.000
 PBH  C17   O4   C15   119.16  3.000
 PBH  C31   N5   C30   111.44  3.000
 PBH  C31   N5   C28   116.79  3.000
 PBH  C30   N5   C28   118.04  3.000
 PBH  C34   N6   C33   111.76  3.000
 PBH  C34   N6   C32   111.72  3.000
 PBH  C33   N6   C32   109.90  3.000
 PBH  C8D   C7   C6D   119.37  3.000
 PBH  C8D   C7   O2    115.49  3.000
 PBH  C6D   C7   O2    125.14  3.000
 PBH  H9    C9   C9A   117.72  3.000
 PBH  H9    C9   C8D   121.32  3.000
 PBH  C9A   C9   C8D   120.95  3.000
 PBH  HN10  N10  C9A   109.48  3.000
 PBH  HN10  N10  C11   108.41  3.000
 PBH  C9A   N10  C11   114.18  3.000
 PBH  H11A  C11  H11   107.05  3.000
 PBH  H11A  C11  C1A   108.27  3.000
 PBH  H11   C11  C1A   110.21  3.000
 PBH  H11A  C11  N10   109.98  3.000
 PBH  H11   C11  N10   106.89  3.000
 PBH  C1A   C11  N10   114.21  3.000
 PBH  H12B  C12  H12A  108.78  3.000
 PBH  H12B  C12  H12   108.74  3.000
 PBH  H12A  C12  H12   108.76  3.000
 PBH  H12B  C12  O2    111.97  3.000
 PBH  H12A  C12  O2    106.45  3.000
 PBH  H12   C12  O2    112.03  3.000
 PBH  H13A  C13  H13   107.56  3.000
 PBH  H13A  C13  C14   110.62  3.000
 PBH  H13   C13  C14   110.47  3.000
 PBH  H13A  C13  O13   110.19  3.000
 PBH  H13   C13  O13   110.53  3.000
 PBH  C14   C13  O13   107.48  3.000
 PBH  C8D   O13  C13   118.68  3.000
 PBH  H14A  C14  H14   107.92  3.000
 PBH  H14A  C14  C15   109.73  3.000
 PBH  H14   C14  C15   109.38  3.000
 PBH  H14A  C14  C13   109.61  3.000
 PBH  H14   C14  C13   109.58  3.000
 PBH  C15   C14  C13   110.57  3.000
 PBH  H15A  C15  H15   107.65  3.000
 PBH  H15A  C15  C14   110.89  3.000
 PBH  H15   C15  C14   110.27  3.000
 PBH  H15A  C15  O4    110.28  3.000
 PBH  H15   C15  O4    110.39  3.000
 PBH  C14   C15  O4    107.39  3.000
 PBH  C19   C17  C18   119.22  3.000
 PBH  C19   C17  O4    124.56  3.000
 PBH  C18   C17  O4    116.22  3.000
 PBH  H18   C18  C20   120.19  3.000
 PBH  H18   C18  C17   119.45  3.000
 PBH  C20   C18  C17   120.36  3.000
 PBH  H19   C19  C21   118.52  3.000
 PBH  H19   C19  C17   121.69  3.000
 PBH  C21   C19  C17   119.79  3.000
 PBH  H1AA  C1A  C11   109.16  3.000
 PBH  H1AA  C1A  N4    108.52  3.000
 PBH  C11   C1A  N4    112.14  3.000
 PBH  H1AA  C1A  C1    109.70  3.000
 PBH  C11   C1A  C1    113.21  3.000
 PBH  N4    C1A  C1    103.92  3.000
 PBH  H20   C20  C22   119.49  3.000
 PBH  H20   C20  C18   119.43  3.000
 PBH  C22   C20  C18   121.08  3.000
 PBH  H21   C21  C22   121.11  3.000
 PBH  H21   C21  C19   117.39  3.000
 PBH  C22   C21  C19   121.50  3.000
 PBH  C23   C22  C21   122.61  3.000
 PBH  C23   C22  C20   119.34  3.000
 PBH  C21   C22  C20   118.05  3.000
 PBH  N40   C23  N30   112.22  3.000
 PBH  N40   C23  C22   123.34  3.000
 PBH  N30   C23  C22   124.43  3.000
 PBH  N40   C24  C26   132.21  3.000
 PBH  N40   C24  C25   104.48  3.000
 PBH  C26   C24  C25   123.29  3.000
 PBH  N30   C25  C27   131.02  3.000
 PBH  N30   C25  C24   110.14  3.000
 PBH  C27   C25  C24   118.84  3.000
 PBH  H26   C26  C28   121.35  3.000
 PBH  H26   C26  C24   120.97  3.000
 PBH  C28   C26  C24   117.67  3.000
 PBH  H27   C27  C29   120.37  3.000
 PBH  H27   C27  C25   121.00  3.000
 PBH  C29   C27  C25   118.63  3.000
 PBH  C29   C28  C26   119.28  3.000
 PBH  C29   C28  N5    121.64  3.000
 PBH  C26   C28  N5    119.07  3.000
 PBH  H29   C29  C28   119.76  3.000
 PBH  H29   C29  C27   117.95  3.000
 PBH  C28   C29  C27   122.29  3.000
 PBH  H2DA  C2D  H2D   107.95  3.000
 PBH  H2DA  C2D  C3    109.78  3.000
 PBH  H2D   C2D  C3    112.46  3.000
 PBH  H2DA  C2D  C1    110.69  3.000
 PBH  H2D   C2D  C1    112.95  3.000
 PBH  C3    C2D  C1    102.98  3.000
 PBH  H30A  C30  H30   107.42  3.000
 PBH  H30A  C30  C32   109.24  3.000
 PBH  H30   C30  C32   108.39  3.000
 PBH  H30A  C30  N5    112.13  3.000
 PBH  H30   C30  N5    109.41  3.000
 PBH  C32   C30  N5    110.14  3.000
 PBH  C25   N30  C23   105.53  3.000
 PBH  H31A  C31  H31   107.33  3.000
 PBH  H31A  C31  C33   108.53  3.000
 PBH  H31   C31  C33   109.37  3.000
 PBH  H31A  C31  N5    110.19  3.000
 PBH  H31   C31  N5    110.68  3.000
 PBH  C33   C31  N5    110.66  3.000
 PBH  H32A  C32  H32   107.10  3.000
 PBH  H32A  C32  C30   109.02  3.000
 PBH  H32   C32  C30   108.69  3.000
 PBH  H32A  C32  N6    111.64  3.000
 PBH  H32   C32  N6    109.22  3.000
 PBH  C30   C32  N6    111.05  3.000
 PBH  H33A  C33  H33   107.16  3.000
 PBH  H33A  C33  C31   108.70  3.000
 PBH  H33   C33  C31   109.14  3.000
 PBH  H33A  C33  N6    109.21  3.000
 PBH  H33   C33  N6    111.74  3.000
 PBH  C31   C33  N6    110.78  3.000
 PBH  H34B  C34  H34A  107.77  3.000
 PBH  H34B  C34  H34   107.71  3.000
 PBH  H34A  C34  H34   107.91  3.000
 PBH  H34B  C34  N6    113.20  3.000
 PBH  H34A  C34  N6    110.06  3.000
 PBH  H34   C34  N6    110.02  3.000
 PBH  HN40  N40  C24   125.55  3.000
 PBH  HN40  N40  C23   126.82  3.000
 PBH  C24   N40  C23   107.63  3.000
 PBH  C9A   C5A  C6D   119.80  3.000
 PBH  C9A   C5A  C5D   122.18  3.000
 PBH  C6D   C5A  C5D   117.99  3.000
 PBH  C5A   C5D  O5    120.75  3.000
 PBH  C5A   C5D  N4    116.40  3.000
 PBH  O5    C5D  N4    122.83  3.000
 PBH  H6D   C6D  C5A   118.87  3.000
 PBH  H6D   C6D  C7    120.31  3.000
 PBH  C5A   C6D  C7    120.82  3.000
 PBH  O13   C8D  C9    124.98  3.000
 PBH  O13   C8D  C7    115.50  3.000
 PBH  C9    C8D  C7    119.52  3.000
 PBH  C5A   C9A  N10   121.95  3.000
 PBH  C5A   C9A  C9    119.48  3.000
 PBH  N10   C9A  C9    118.55  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
 PBH  CONST_01  C9A   C9   C8D  C7      0.00   0.0  0
 PBH  CONST_02  C6D   C7   C8D  C9      0.00   0.0  0
 PBH  CONST_03  C22   C20  C18  C17     0.00   0.0  0
 PBH  CONST_04  C22   C21  C19  C17     0.00   0.0  0
 PBH  CONST_05  C21   C19  C17  C18     0.00   0.0  0
 PBH  CONST_06  C21   C22  C20  C18     0.00   0.0  0
 PBH  CONST_07  C23   C22  C20  C18   180.00   0.0  0
 PBH  CONST_08  C20   C18  C17  C19     0.00   0.0  0
 PBH  CONST_09  C20   C22  C21  C19     0.00   0.0  0
 PBH  CONST_10  C23   C22  C21  C19   180.00   0.0  0
 PBH  CONST_11  N30   C23  C22  C20     0.00   0.0  0
 PBH  CONST_12  N40   C23  C22  C20   180.00   0.0  0
 PBH  CONST_13  N30   C23  C22  C21   180.00   0.0  0
 PBH  CONST_14  N40   C23  C22  C21     0.00   0.0  0
 PBH  CONST_15  C25   N30  C23  C22   180.00   0.0  0
 PBH  CONST_16  C24   N40  C23  C22   180.00   0.0  0
 PBH  CONST_17  C24   C25  N30  C23     0.00   0.0  0
 PBH  CONST_18  C27   C25  N30  C23   180.00   0.0  0
 PBH  CONST_19  C25   C24  N40  C23     0.00   0.0  0
 PBH  CONST_20  C26   C24  N40  C23   180.00   0.0  0
 PBH  CONST_21  C29   C27  C25  C24     0.00   0.0  0
 PBH  CONST_22  C29   C28  C26  C24     0.00   0.0  0
 PBH  CONST_23  N30   C23  N40  C24     0.00   0.0  0
 PBH  CONST_24  C28   C26  C24  C25     0.00   0.0  0
 PBH  CONST_25  C28   C29  C27  C25     0.00   0.0  0
 PBH  CONST_26  N40   C23  N30  C25     0.00   0.0  0
 PBH  CONST_27  C27   C25  C24  C26     0.00   0.0  0
 PBH  CONST_28  N30   C25  C24  C26   180.00   0.0  0
 PBH  CONST_29  C27   C29  C28  C26     0.00   0.0  0
 PBH  CONST_30  N40   C24  C25  C27   180.00   0.0  0
 PBH  CONST_31  N40   C24  C26  C28   180.00   0.0  0
 PBH  CONST_32  N30   C25  C27  C29   180.00   0.0  0
 PBH  CONST_33  N40   C24  C25  N30     0.00   0.0  0
 PBH  CONST_34  C8D   C7   C6D  C5A     0.00   0.0  0
 PBH  CONST_35  C24   C26  C28  N5    180.00   0.0  0
 PBH  CONST_36  C27   C29  C28  N5    180.00   0.0  0
 PBH  CONST_37  C5A   C6D  C7   O2    180.00   0.0  0
 PBH  CONST_38  C9    C8D  C7   O2    180.00   0.0  0
 PBH  CONST_39  C20   C18  C17  O4    180.00   0.0  0
 PBH  CONST_40  C21   C19  C17  O4    180.00   0.0  0
 PBH  CONST_41  C6D   C7   C8D  O13   180.00   0.0  0
 PBH  CONST_42  C9A   C9   C8D  O13   180.00   0.0  0
 PBH  CONST_43  H26   C26  C28  N5      0.00   0.0  0
 PBH  CONST_44  H29   C29  C28  N5      0.00   0.0  0
 PBH  CONST_45  H9    C9   C8D  C7    180.00   0.0  0
 PBH  CONST_46  H20   C20  C18  C17   180.00   0.0  0
 PBH  CONST_47  H21   C21  C19  C17   180.00   0.0  0
 PBH  CONST_48  H19   C19  C17  C18   180.00   0.0  0
 PBH  CONST_49  H18   C18  C17  C19   180.00   0.0  0
 PBH  CONST_50  HN40  N40  C23  C22     0.00   0.0  0
 PBH  CONST_51  H27   C27  C25  C24   180.00   0.0  0
 PBH  CONST_52  H6D   C6D  C7   C8D   180.00   0.0  0
 PBH  Var_01    N4    C3   C2D  C1    -35.53  30.0  1
 PBH  Var_02    C1A   C1   C2D  C3     35.45  30.0  1
 PBH  Var_03    N6    C32  C30  N5    -57.35  30.0  1
 PBH  Var_04    N6    C33  C31  N5     56.54  30.0  1
 PBH  Var_05    C30   N5   C28  C26   167.61  30.0  2
 PBH  Var_06    C32   C30  N5   C28  -165.04  30.0  1
 PBH  Var_07    C33   C31  N5   C28   164.58  30.0  1
 PBH  Var_08    C33   N6   C32  C30    58.51  30.0  1
 PBH  Var_09    C32   N6   C33  C31   -57.95  30.0  1
 PBH  Var_10    C6D   C7   O2   C12    -1.82  30.0  2
 PBH  Var_11    C18   C17  O4   C15   179.18  30.0  2
 PBH  Var_12    H34   C34  N6   C32    58.76  30.0  3
 PBH  Var_13    H12   C12  O2   C7     62.33  30.0  3
 PBH  Var_14    H15   C15  O4   C17   -57.04  30.0  3
 PBH  Var_15    H13   C13  O13  C8D   -58.92  30.0  1
 PBH  Var_16    C13   C14  C15  O4   -178.08  30.0  1
 PBH  Var_17    C15   C14  C13  O13  -176.11  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
 PBH  chir_01  C1A  C1  N4  C11  positiv

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
 PBH  plan-1  O4    0.020
 PBH  plan-1  C17   0.020
 PBH  plan-1  C18   0.020
 PBH  plan-1  C19   0.020
 PBH  plan-1  C20   0.020
 PBH  plan-1  C21   0.020
 PBH  plan-1  C22   0.020
 PBH  plan-1  C23   0.020
 PBH  plan-1  H18   0.020
 PBH  plan-1  H19   0.020
 PBH  plan-1  H20   0.020
 PBH  plan-1  H21   0.020
 PBH  plan-2  O2    0.020
 PBH  plan-2  C7    0.020
 PBH  plan-2  C9    0.020
 PBH  plan-2  N10   0.020
 PBH  plan-2  O13   0.020
 PBH  plan-2  C5A   0.020
 PBH  plan-2  C5D   0.020
 PBH  plan-2  C6D   0.020
 PBH  plan-2  C8D   0.020
 PBH  plan-2  C9A   0.020
 PBH  plan-2  H9    0.020
 PBH  plan-2  H6D   0.020
 PBH  plan-3  N5    0.020
 PBH  plan-3  C22   0.020
 PBH  plan-3  C23   0.020
 PBH  plan-3  C24   0.020
 PBH  plan-3  C25   0.020
 PBH  plan-3  C26   0.020
 PBH  plan-3  C27   0.020
 PBH  plan-3  C28   0.020
 PBH  plan-3  C29   0.020
 PBH  plan-3  N30   0.020
 PBH  plan-3  N40   0.020
 PBH  plan-3  H26   0.020
 PBH  plan-3  H27   0.020
 PBH  plan-3  H29   0.020
 PBH  plan-3  HN40  0.020
 PBH  plan-4  C3    0.020
 PBH  plan-4  N4    0.020
 PBH  plan-4  O5    0.020
 PBH  plan-4  C1A   0.020
 PBH  plan-4  C5A   0.020
 PBH  plan-4  C5D   0.020

