# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 13:48:20 2021
#   Inital geometry file: a 216 line input string
#   Ligand name: 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H]1CCCN(C1)C(=O)c2cccc3[C@H](N(CCc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=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
 BVM  BVM  '4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid'  ligand  85  51  .  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_BVM
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
 BVM  C13  C   C1    0  -0.238  38.2105  -17.0656  27.9986
 BVM  C18  C   CH1   0  -0.294  39.7798  -21.5128  28.7338
 BVM  C15  C   C     0   0.585  38.8708  -19.3260  28.6397
 BVM  C19  C   CR6   0   0.113  39.6910  -22.9040  28.1519
 BVM  C20  C   CR6   0   0.116  39.3457  -23.0654  26.8138
 BVM  C21  C   CH2   0  -0.583  38.8093  -21.8727  26.0836
 BVM  C22  C   CH2   0  -0.301  38.0017  -21.0145  27.0420
 BVM  C23  C   CR16  0  -0.305  40.0774  -24.0027  28.9105
 BVM  C24  C   CR16  0  -0.247  40.1400  -25.2608  28.3316
 BVM  C34  C   CR16  0  -0.245  45.5429  -21.3728  30.6213
 BVM  C27  C   C     0   0.574  41.2042  -21.0184  28.4093
 BVM  C33  C   CR6   0  -0.098  46.2753  -20.8841  29.5389
 BVM  C2   C   CR16  0  -0.246  36.9294  -13.9514  26.2911
 BVM  C3   C   CR16  0  -0.228  35.5611  -14.0849  26.4471
 BVM  C4   C   CR6   0  -0.009  35.0749  -15.1854  27.1367
 BVM  C5   C   CR16  0  -0.283  35.9242  -16.1458  27.6561
 BVM  C6   C   CR6   0   0.137  37.3041  -16.0332  27.4899
 BVM  C7   C   CR6   0   0.283  37.7833  -14.9105  26.8086
 BVM  N8   N   NR5   0  -0.402  39.1764  -14.7445  26.5998
 BVM  C9   C   CR15  0   0.147  39.8768  -14.8036  25.4628
 BVM  N10  N   N     0  -0.321  41.1278  -14.5605  25.7455
 BVM  N11  N   N     0  -0.119  41.1733  -14.3538  27.0632
 BVM  N12  N   N     0  -0.076  40.0196  -14.4548  27.5882
 BVM  C14  C   C1    0  -0.389  37.8803  -18.3529  28.1131
 BVM  O16  O   O     0  -0.486  39.7087  -18.9960  29.4703
 BVM  N17  N   NT    0  -0.481  38.8138  -20.5932  28.1724
 BVM  C25  C   CR16  0  -0.275  39.8476  -25.4201  26.9842
 BVM  C26  C   CR6   0  -0.109  39.4672  -24.3224  26.2243
 BVM  O28  O   O     0  -0.429  41.4661  -20.4965  27.3482
 BVM  N29  N   NH1   0  -0.739  42.1086  -21.3101  29.3783
 BVM  C30  C   CR6   0   0.394  43.4890  -21.1395  29.3698
 BVM  C31  C   CR16  0  -0.304  44.2169  -20.6507  28.2816
 BVM  C32  C   CR16  0  -0.245  45.5914  -20.5308  28.3791
 BVM  C35  C   CR16  0  -0.341  44.1720  -21.4979  30.5366
 BVM  O37  O   OH1   0  -0.596  48.2770  -21.0840  30.7371
 BVM  O38  O   O     0  -0.443  48.4020  -20.3085  28.6507
 BVM  C39  C   C     0   0.476  39.1609  -24.4605  24.7618
 BVM  O40  O   O     0  -0.475  38.0879  -24.9162  24.3938
 BVM  N41  N   NT    0  -0.441  40.1095  -23.9944  23.9228
 BVM  C42  C   CH2   0  -0.308  39.8676  -23.8904  22.4938
 BVM  C43  C   CH1   0  -0.403  40.2125  -22.4775  22.0129
 BVM  C44  C   CH2   0  -0.443  41.6589  -22.1384  22.3742
 BVM  C45  C   CH2   0  -0.446  41.9490  -22.3586  23.8540
 BVM  C46  C   CH2   0  -0.307  41.4953  -23.7387  24.3010
 BVM  C47  C   C     0   0.625  39.1592  -21.4996  22.5053
 BVM  O48  O   O2    0  -0.447  39.6619  -20.3646  22.9608
 BVM  O49  O   O     0  -0.459  37.9750  -21.7309  22.4598
 BVM  C50  C   CH2   0  -0.198  38.7668  -19.3639  23.4725
 BVM  C51  C   CH3   0  -0.696  39.5693  -18.4216  24.3384
 BVM  H56  H   H     0   0.276  39.2143  -16.7616  28.2703
 BVM  H58  H   HCH1  0   0.316  39.6463  -21.5695  29.8189
 BVM  H60  H   HCH2  0   0.280  39.6175  -21.2804  25.6534
 BVM  H59  H   HCH2  0   0.270  38.1493  -22.1734  25.2696
 BVM  H62  H   HCH2  0   0.273  37.6430  -20.1392  26.5065
 BVM  H61  H   HCH2  0   0.263  37.1261  -21.5713  27.3858
 BVM  H63  H   HCR6  0   0.259  40.3251  -23.8816  29.9584
 BVM  H64  H   HCR6  0   0.266  40.4285  -26.1165  28.9271
 BVM  H69  H   HCR6  0   0.272  46.0318  -21.6635  31.5406
 BVM  H52  H   HCR6  0   0.302  37.3315  -13.0932  25.7695
 BVM  H53  H   HCR6  0   0.299  34.8914  -13.3367  26.0478
 BVM  H54  H   HCR6  0   0.294  35.5147  -16.9830  28.2046
 BVM  H55  H   HCR5  0   0.336  39.4528  -15.0167  24.4955
 BVM  H57  H   H     0   0.302  36.8978  -18.7033  27.8216
 BVM  H65  H   HCR6  0   0.266  39.9303  -26.3972  26.5247
 BVM  H66  H   HNH1  0   0.419  41.7340  -21.6681  30.2441
 BVM  H67  H   HCR6  0   0.290  43.7275  -20.3620  27.3669
 BVM  H68  H   HCR6  0   0.268  46.1368  -20.1494  27.5264
 BVM  H70  H   HCR6  0   0.281  43.6209  -21.8811  31.3869
 BVM  H71  H   HOH1  0   0.487  49.2370  -20.9573  30.7123
 BVM  H72  H   HCH2  0   0.278  38.8356  -24.1454  22.2737
 BVM  H73  H   HCH2  0   0.263  40.5027  -24.6073  21.9643
 BVM  H74  H   HCH1  0   0.306  40.1136  -22.4786  20.9209
 BVM  H76  H   HCH2  0   0.240  42.3016  -22.8008  21.7871
 BVM  H75  H   HCH2  0   0.254  41.9140  -21.1226  22.0731
 BVM  H78  H   HCH2  0   0.249  43.0213  -22.2715  24.0393
 BVM  H77  H   HCH2  0   0.239  41.4676  -21.5952  24.4672
 BVM  H80  H   HCH2  0   0.248  42.1193  -24.5038  23.8250
 BVM  H79  H   HCH2  0   0.276  41.6190  -23.8525  25.3746
 BVM  H81  H   HCH2  0   0.255  38.3039  -18.8380  22.6351
 BVM  H82  H   HCH2  0   0.237  37.9694  -19.8331  24.0504
 BVM  H84  H   HCH3  0   0.230  38.9006  -17.6639  24.7483
 BVM  H85  H   HCH3  0   0.238  40.0343  -18.9422  25.1774
 BVM  H83  H   HCH3  0   0.245  40.3487  -17.9115  23.7726
 BVM  CL1  CL  CL    0  -0.100  33.3723  -15.3577  27.3637
 BVM  C36  C   C     0   0.528  47.7443  -20.7248  29.5758

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
 BVM  C43  C44  single    1.529  0.020  1.529
 BVM  C43  C47  single    1.519  0.020  1.519
 BVM  C43  C42  single    1.532  0.020  1.532
 BVM  C44  C45  single    1.524  0.020  1.524
 BVM  O49  C47  double    1.207  0.020  1.207
 BVM  C47  O48  single    1.322  0.020  1.322
 BVM  C42  N41  single    1.453  0.020  1.453
 BVM  O48  C50  single    1.437  0.020  1.437
 BVM  C50  C51  single    1.511  0.020  1.511
 BVM  C45  C46  single    1.520  0.020  1.520
 BVM  N41  C46  single    1.459  0.020  1.459
 BVM  N41  C39  single    1.349  0.020  1.349
 BVM  N10  C9   aromatic  1.305  0.020  1.305
 BVM  N10  N11  aromatic  1.335  0.020  1.335
 BVM  O40  C39  double    1.222  0.020  1.222
 BVM  C9   N8   aromatic  1.337  0.020  1.337
 BVM  C39  C26  single    1.501  0.020  1.501
 BVM  N11  N12  aromatic  1.272  0.020  1.272
 BVM  N8   N12  aromatic  1.331  0.020  1.331
 BVM  N8   C7   single    1.418  0.020  1.418
 BVM  C21  C20  single    1.498  0.020  1.498
 BVM  C21  C22  single    1.519  0.020  1.519
 BVM  C26  C20  aromatic  1.394  0.020  1.394
 BVM  C26  C25  aromatic  1.388  0.020  1.388
 BVM  C2   C7   aromatic  1.384  0.020  1.384
 BVM  C2   C3   aromatic  1.384  0.020  1.384
 BVM  C20  C19  aromatic  1.391  0.020  1.391
 BVM  C22  N17  single    1.454  0.020  1.454
 BVM  C7   C6   aromatic  1.398  0.020  1.398
 BVM  C25  C24  aromatic  1.388  0.020  1.388
 BVM  C3   C4   aromatic  1.387  0.020  1.387
 BVM  O28  C27  double    1.211  0.020  1.211
 BVM  C6   C13  single    1.465  0.020  1.465
 BVM  C6   C5   aromatic  1.394  0.020  1.394
 BVM  N17  C15  single    1.352  0.020  1.352
 BVM  N17  C18  single    1.447  0.020  1.447
 BVM  C14  C13  double    1.334  0.020  1.334
 BVM  C14  C15  single    1.485  0.020  1.485
 BVM  C19  C18  single    1.511  0.020  1.511
 BVM  C19  C23  aromatic  1.390  0.020  1.390
 BVM  C24  C23  aromatic  1.386  0.020  1.386
 BVM  C4   C5   aromatic  1.383  0.020  1.383
 BVM  C4   CL1  single    1.726  0.020  1.726
 BVM  C27  C18  single    1.542  0.020  1.542
 BVM  C27  N29  single    1.357  0.020  1.357
 BVM  C15  O16  double    1.225  0.020  1.225
 BVM  C31  C32  aromatic  1.383  0.020  1.383
 BVM  C31  C30  aromatic  1.397  0.020  1.397
 BVM  C32  C33  aromatic  1.392  0.020  1.392
 BVM  N29  C30  single    1.391  0.020  1.391
 BVM  O38  C36  double    1.209  0.020  1.209
 BVM  C30  C35  aromatic  1.399  0.020  1.399
 BVM  C33  C36  single    1.478  0.020  1.478
 BVM  C33  C34  aromatic  1.395  0.020  1.395
 BVM  C36  O37  single    1.327  0.020  1.327
 BVM  C35  C34  aromatic  1.379  0.020  1.379
 BVM  C13  H56  single    0.930  0.020  1.080
 BVM  C18  H58  single    0.970  0.020  1.090
 BVM  C21  H60  single    0.970  0.020  1.090
 BVM  C21  H59  single    0.970  0.020  1.090
 BVM  C22  H62  single    0.970  0.020  1.090
 BVM  C22  H61  single    0.970  0.020  1.090
 BVM  C23  H63  single    0.930  0.020  1.080
 BVM  C24  H64  single    0.930  0.020  1.080
 BVM  C34  H69  single    0.930  0.020  1.080
 BVM  C2   H52  single    0.930  0.020  1.080
 BVM  C3   H53  single    0.930  0.020  1.080
 BVM  C5   H54  single    0.930  0.020  1.080
 BVM  C9   H55  single    0.930  0.020  1.080
 BVM  C14  H57  single    0.930  0.020  1.080
 BVM  C25  H65  single    0.930  0.020  1.080
 BVM  N29  H66  single    0.860  0.020  1.020
 BVM  C31  H67  single    0.930  0.020  1.080
 BVM  C32  H68  single    0.930  0.020  1.080
 BVM  C35  H70  single    0.930  0.020  1.080
 BVM  O37  H71  single    0.850  0.020  0.980
 BVM  C42  H72  single    0.970  0.020  1.090
 BVM  C42  H73  single    0.970  0.020  1.090
 BVM  C43  H74  single    0.970  0.020  1.090
 BVM  C44  H76  single    0.970  0.020  1.090
 BVM  C44  H75  single    0.970  0.020  1.090
 BVM  C45  H78  single    0.970  0.020  1.090
 BVM  C45  H77  single    0.970  0.020  1.090
 BVM  C46  H80  single    0.970  0.020  1.090
 BVM  C46  H79  single    0.970  0.020  1.090
 BVM  C50  H81  single    0.970  0.020  1.090
 BVM  C50  H82  single    0.970  0.020  1.090
 BVM  C51  H84  single    0.970  0.020  1.090
 BVM  C51  H85  single    0.970  0.020  1.090
 BVM  C51  H83  single    0.970  0.020  1.090

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
 BVM  H56  C13  C14  118.59  3.000
 BVM  H56  C13  C6   117.55  3.000
 BVM  C14  C13  C6   123.83  3.000
 BVM  H58  C18  N17  109.64  3.000
 BVM  H58  C18  C27  109.74  3.000
 BVM  N17  C18  C27  109.34  3.000
 BVM  H58  C18  C19  109.08  3.000
 BVM  C27  C18  C19  105.57  3.000
 BVM  N17  C18  C19  113.37  3.000
 BVM  N17  C15  O16  121.05  3.000
 BVM  O16  C15  C14  121.33  3.000
 BVM  N17  C15  C14  117.62  3.000
 BVM  C23  C19  C20  120.15  3.000
 BVM  C23  C19  C18  120.09  3.000
 BVM  C20  C19  C18  119.47  3.000
 BVM  C26  C20  C21  122.90  3.000
 BVM  C26  C20  C19  119.33  3.000
 BVM  C21  C20  C19  117.73  3.000
 BVM  H59  C21  H60  107.69  3.000
 BVM  H59  C21  C22  107.76  3.000
 BVM  H60  C21  C22  109.64  3.000
 BVM  H59  C21  C20  111.17  3.000
 BVM  H60  C21  C20  111.07  3.000
 BVM  C22  C21  C20  109.43  3.000
 BVM  H61  C22  H62  107.51  3.000
 BVM  H61  C22  N17  110.51  3.000
 BVM  H62  C22  N17  109.50  3.000
 BVM  H61  C22  C21  109.67  3.000
 BVM  H62  C22  C21  108.64  3.000
 BVM  N17  C22  C21  110.93  3.000
 BVM  H63  C23  C24  119.66  3.000
 BVM  H63  C23  C19  120.20  3.000
 BVM  C24  C23  C19  120.13  3.000
 BVM  H64  C24  C25  119.99  3.000
 BVM  H64  C24  C23  120.01  3.000
 BVM  C25  C24  C23  120.00  3.000
 BVM  H69  C34  C35  118.51  3.000
 BVM  H69  C34  C33  121.10  3.000
 BVM  C35  C34  C33  120.39  3.000
 BVM  N29  C27  O28  125.03  3.000
 BVM  N29  C27  C18  113.35  3.000
 BVM  O28  C27  C18  121.48  3.000
 BVM  C36  C33  C32  118.80  3.000
 BVM  C36  C33  C34  122.69  3.000
 BVM  C32  C33  C34  118.51  3.000
 BVM  H52  C2   C7   120.04  3.000
 BVM  H52  C2   C3   119.90  3.000
 BVM  C7   C2   C3   120.06  3.000
 BVM  H53  C3   C4   121.06  3.000
 BVM  H53  C3   C2   120.29  3.000
 BVM  C4   C3   C2   118.65  3.000
 BVM  C5   C4   C3   121.50  3.000
 BVM  C5   C4   CL1  119.13  3.000
 BVM  C3   C4   CL1  119.37  3.000
 BVM  H54  C5   C6   119.85  3.000
 BVM  H54  C5   C4   119.71  3.000
 BVM  C6   C5   C4   120.44  3.000
 BVM  C7   C6   C5   117.53  3.000
 BVM  C5   C6   C13  120.93  3.000
 BVM  C7   C6   C13  121.54  3.000
 BVM  N8   C7   C6   120.16  3.000
 BVM  C6   C7   C2   121.81  3.000
 BVM  N8   C7   C2   118.01  3.000
 BVM  N12  N8   C9   108.02  3.000
 BVM  N12  N8   C7   122.57  3.000
 BVM  C9   N8   C7   129.39  3.000
 BVM  H55  C9   N10  127.47  3.000
 BVM  H55  C9   N8   124.49  3.000
 BVM  N10  C9   N8   108.04  3.000
 BVM  N11  N10  C9   105.98  3.000
 BVM  N12  N11  N10  111.37  3.000
 BVM  N11  N12  N8   106.59  3.000
 BVM  H57  C14  C15  119.24  3.000
 BVM  H57  C14  C13  120.91  3.000
 BVM  C15  C14  C13  119.85  3.000
 BVM  C22  N17  C15  124.32  3.000
 BVM  C15  N17  C18  115.69  3.000
 BVM  C22  N17  C18  119.36  3.000
 BVM  H65  C25  C26  120.14  3.000
 BVM  H65  C25  C24  119.96  3.000
 BVM  C26  C25  C24  119.89  3.000
 BVM  C39  C26  C25  121.11  3.000
 BVM  C25  C26  C20  120.36  3.000
 BVM  C39  C26  C20  118.52  3.000
 BVM  H66  N29  C30  114.65  3.000
 BVM  H66  N29  C27  116.20  3.000
 BVM  C30  N29  C27  129.10  3.000
 BVM  C35  C30  C31  119.01  3.000
 BVM  C35  C30  N29  116.62  3.000
 BVM  C31  C30  N29  124.37  3.000
 BVM  H67  C31  C32  119.22  3.000
 BVM  H67  C31  C30  121.24  3.000
 BVM  C32  C31  C30  119.54  3.000
 BVM  H68  C32  C31  118.43  3.000
 BVM  H68  C32  C33  119.90  3.000
 BVM  C31  C32  C33  121.67  3.000
 BVM  H70  C35  C30  119.80  3.000
 BVM  H70  C35  C34  119.31  3.000
 BVM  C30  C35  C34  120.89  3.000
 BVM  H71  O37  C36  109.88  3.000
 BVM  N41  C39  O40  123.97  3.000
 BVM  O40  C39  C26  120.45  3.000
 BVM  N41  C39  C26  115.51  3.000
 BVM  C46  N41  C42  113.61  3.000
 BVM  C46  N41  C39  124.55  3.000
 BVM  C42  N41  C39  121.27  3.000
 BVM  H73  C42  H72  107.44  3.000
 BVM  H73  C42  C43  108.76  3.000
 BVM  H72  C42  C43  111.54  3.000
 BVM  H73  C42  N41  109.41  3.000
 BVM  H72  C42  N41  109.92  3.000
 BVM  C43  C42  N41  109.71  3.000
 BVM  H74  C43  C47  105.12  3.000
 BVM  H74  C43  C44  108.72  3.000
 BVM  C47  C43  C44  115.88  3.000
 BVM  H74  C43  C42  106.94  3.000
 BVM  C47  C43  C42  109.62  3.000
 BVM  C44  C43  C42  110.08  3.000
 BVM  H75  C44  H76  106.18  3.000
 BVM  H75  C44  C45  111.00  3.000
 BVM  H76  C44  C45  108.78  3.000
 BVM  H75  C44  C43  111.28  3.000
 BVM  H76  C44  C43  107.14  3.000
 BVM  C45  C44  C43  112.18  3.000
 BVM  H77  C45  H78  106.39  3.000
 BVM  H77  C45  C46  109.78  3.000
 BVM  H78  C45  C46  108.41  3.000
 BVM  H77  C45  C44  111.14  3.000
 BVM  H78  C45  C44  109.89  3.000
 BVM  C46  C45  C44  111.10  3.000
 BVM  H79  C46  H80  106.92  3.000
 BVM  H79  C46  C45  110.59  3.000
 BVM  H80  C46  C45  109.64  3.000
 BVM  H79  C46  N41  110.23  3.000
 BVM  H80  C46  N41  107.81  3.000
 BVM  C45  C46  N41  111.50  3.000
 BVM  O49  C47  O48  123.38  3.000
 BVM  O48  C47  C43  113.62  3.000
 BVM  O49  C47  C43  122.99  3.000
 BVM  C50  O48  C47  118.92  3.000
 BVM  H82  C50  H81  107.68  3.000
 BVM  H82  C50  C51  110.67  3.000
 BVM  H81  C50  C51  111.37  3.000
 BVM  H82  C50  O48  110.15  3.000
 BVM  H81  C50  O48  109.05  3.000
 BVM  C51  C50  O48  107.92  3.000
 BVM  H83  C51  H85  108.52  3.000
 BVM  H83  C51  H84  107.96  3.000
 BVM  H85  C51  H84  107.68  3.000
 BVM  H83  C51  C50  111.99  3.000
 BVM  H85  C51  C50  111.69  3.000
 BVM  H84  C51  C50  108.85  3.000
 BVM  O38  C36  O37  122.98  3.000
 BVM  O37  C36  C33  113.06  3.000
 BVM  O38  C36  C33  123.96  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
 BVM  CONST_01  C25  C26  C20  C19     0.00   0.0  0
 BVM  CONST_02  C25  C24  C23  C19     0.00   0.0  0
 BVM  CONST_03  C24  C25  C26  C20     0.00   0.0  0
 BVM  CONST_04  C24  C23  C19  C20     0.00   0.0  0
 BVM  CONST_05  C26  C20  C19  C23     0.00   0.0  0
 BVM  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 BVM  CONST_07  C31  C32  C33  C34     0.00   0.0  0
 BVM  CONST_08  C31  C30  C35  C34     0.00   0.0  0
 BVM  CONST_09  C30  C31  C32  C33     0.00   0.0  0
 BVM  CONST_10  C30  C35  C34  C33     0.00   0.0  0
 BVM  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 BVM  CONST_14  C5   C4   C3   C2      0.00   0.0  0
 BVM  CONST_15  N8   C7   C2   C3    180.00   0.0  0
 BVM  CONST_16  C6   C7   C2   C3      0.00   0.0  0
 BVM  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 BVM  CONST_18  C7   C2   C3   C4      0.00   0.0  0
 BVM  CONST_19  C7   C6   C5   C4      0.00   0.0  0
 BVM  CONST_20  N8   C7   C6   C5    180.00   0.0  0
 BVM  CONST_23  N10  C9   N8   C7    180.00   0.0  0
 BVM  CONST_24  N11  N12  N8   C7    180.00   0.0  0
 BVM  CONST_25  N11  N10  C9   N8      0.00   0.0  0
 BVM  CONST_26  N10  N11  N12  N8      0.00   0.0  0
 BVM  CONST_27  N12  N11  N10  C9      0.00   0.0  0
 BVM  CONST_28  N11  N12  N8   C9      0.00   0.0  0
 BVM  CONST_29  N12  N8   C9   N10     0.00   0.0  0
 BVM  CONST_30  C35  C30  C31  C32     0.00   0.0  0
 BVM  CONST_31  C35  C34  C33  C32     0.00   0.0  0
 BVM  CONST_32  N8   C7   C6   C13     0.00   0.0  0
 BVM  CONST_33  C2   C7   C6   C13   180.00   0.0  0
 BVM  CONST_34  C4   C5   C6   C13   180.00   0.0  0
 BVM  CONST_35  C39  C26  C20  C19   180.00   0.0  0
 BVM  CONST_36  C39  C26  C20  C21     0.00   0.0  0
 BVM  CONST_37  C39  C26  C25  C24   180.00   0.0  0
 BVM  CONST_38  N29  C30  C35  C34   180.00   0.0  0
 BVM  CONST_39  C2   C3   C4   CL1   180.00   0.0  0
 BVM  CONST_40  C6   C5   C4   CL1   180.00   0.0  0
 BVM  CONST_41  C32  C31  C30  N29   180.00   0.0  0
 BVM  CONST_42  C36  C33  C32  C31   180.00   0.0  0
 BVM  CONST_43  C36  C33  C34  C35   180.00   0.0  0
 BVM  CONST_44  C42  N41  C39  C26   180.00   0.0  0
 BVM  CONST_46  H63  C23  C19  C18     0.00   0.0  0
 BVM  CONST_47  H64  C24  C23  C19   180.00   0.0  0
 BVM  CONST_48  H65  C25  C26  C20   180.00   0.0  0
 BVM  CONST_49  H68  C32  C33  C34   180.00   0.0  0
 BVM  CONST_50  H67  C31  C32  C33   180.00   0.0  0
 BVM  CONST_51  H70  C35  C34  C33   180.00   0.0  0
 BVM  CONST_52  H54  C5   C4   C3    180.00   0.0  0
 BVM  CONST_53  H52  C2   C3   C4    180.00   0.0  0
 BVM  CONST_54  H53  C3   C4   C5    180.00   0.0  0
 BVM  CONST_55  H55  C9   N8   C7      0.00   0.0  0
 BVM  CONST_56  H69  C34  C35  C30   180.00   0.0  0
 BVM  CONST_57  C14  C15  N17  C18   180.00   0.0  0
 BVM  CONST_58  O16  C15  N17  C18     0.00   0.0  0
 BVM  CONST_59  C30  N29  C27  C18   180.00   0.0  0
 BVM  CONST_60  C14  C15  N17  C22     0.00   0.0  0
 BVM  CONST_61  O16  C15  N17  C22   180.00   0.0  0
 BVM  CONST_62  C42  N41  C39  O40     0.00   0.0  0
 BVM  CONST_63  C46  N41  C39  O40   180.00   0.0  0
 BVM  CONST_64  C31  C30  N29  C27     0.00   0.0  0
 BVM  CONST_65  C35  C30  N29  C27   180.00   0.0  0
 BVM  CONST_66  H66  N29  C30  C31   180.00   0.0  0
 BVM  CONST_67  C30  N29  C27  O28     0.00   0.0  0
 BVM  CONST_68  H71  O37  C36  C33   180.00   0.0  0
 BVM  Var_01    C21  C22  N17  C18   -37.68  30.0  1
 BVM  Var_02    C22  C21  C20  C19   -33.61  30.0  1
 BVM  Var_03    N17  C22  C21  C20    57.98  30.0  1
 BVM  Var_04    C44  C45  C46  N41   -51.62  30.0  1
 BVM  Var_05    C45  C46  N41  C42    58.04  30.0  1
 BVM  Var_06    C46  C45  C44  C43    50.45  30.0  1
 BVM  Var_07    C46  N41  C42  C43   -60.16  30.0  1
 BVM  Var_08    N41  C39  C26  C20    75.92  30.0  2
 BVM  Var_09    O38  C36  C33  C34   179.73  30.0  2
 BVM  Var_10    C14  C13  C6   C5     29.64  30.0  2
 BVM  Var_11    C6   C13  C14  C15   179.94   0.0  2
 BVM  Var_12    N17  C15  C14  C13  -148.42  30.0  2
 BVM  Var_13    C51  C50  O48  C47   160.73  30.0  3
 BVM  Var_14    H84  C51  C50  O48  -179.10  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
 BVM  chir_01  C18  N17  C19  C27  negativ
 BVM  chir_02  C43  C44  C47  C42  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
 BVM  plan-1   C7   0.020
 BVM  plan-1   N8   0.020
 BVM  plan-1   C9   0.020
 BVM  plan-1   N10  0.020
 BVM  plan-1   N11  0.020
 BVM  plan-1   N12  0.020
 BVM  plan-1   H55  0.020
 BVM  plan-2   C33  0.020
 BVM  plan-2   O37  0.020
 BVM  plan-2   O38  0.020
 BVM  plan-2   H71  0.020
 BVM  plan-2   C36  0.020
 BVM  plan-3   C43  0.020
 BVM  plan-3   C47  0.020
 BVM  plan-3   O48  0.020
 BVM  plan-3   O49  0.020
 BVM  plan-4   C13  0.020
 BVM  plan-4   C15  0.020
 BVM  plan-4   C6   0.020
 BVM  plan-4   C14  0.020
 BVM  plan-4   H56  0.020
 BVM  plan-4   H57  0.020
 BVM  plan-5   C13  0.020
 BVM  plan-5   C2   0.020
 BVM  plan-5   C3   0.020
 BVM  plan-5   C4   0.020
 BVM  plan-5   C5   0.020
 BVM  plan-5   C6   0.020
 BVM  plan-5   C7   0.020
 BVM  plan-5   N8   0.020
 BVM  plan-5   H52  0.020
 BVM  plan-5   H53  0.020
 BVM  plan-5   H54  0.020
 BVM  plan-5   CL1  0.020
 BVM  plan-6   C18  0.020
 BVM  plan-6   C19  0.020
 BVM  plan-6   C20  0.020
 BVM  plan-6   C21  0.020
 BVM  plan-6   C23  0.020
 BVM  plan-6   C24  0.020
 BVM  plan-6   C25  0.020
 BVM  plan-6   C26  0.020
 BVM  plan-6   C39  0.020
 BVM  plan-6   H63  0.020
 BVM  plan-6   H64  0.020
 BVM  plan-6   H65  0.020
 BVM  plan-7   C34  0.020
 BVM  plan-7   C33  0.020
 BVM  plan-7   N29  0.020
 BVM  plan-7   C30  0.020
 BVM  plan-7   C31  0.020
 BVM  plan-7   C32  0.020
 BVM  plan-7   C35  0.020
 BVM  plan-7   H69  0.020
 BVM  plan-7   H67  0.020
 BVM  plan-7   H68  0.020
 BVM  plan-7   H70  0.020
 BVM  plan-7   C36  0.020
 BVM  plan-8   C18  0.020
 BVM  plan-8   C15  0.020
 BVM  plan-8   C22  0.020
 BVM  plan-8   C14  0.020
 BVM  plan-8   O16  0.020
 BVM  plan-8   N17  0.020
 BVM  plan-9   C18  0.020
 BVM  plan-9   C27  0.020
 BVM  plan-9   O28  0.020
 BVM  plan-9   N29  0.020
 BVM  plan-9   C30  0.020
 BVM  plan-9   H66  0.020
 BVM  plan-10  C26  0.020
 BVM  plan-10  C39  0.020
 BVM  plan-10  O40  0.020
 BVM  plan-10  N41  0.020
 BVM  plan-10  C42  0.020
 BVM  plan-10  C46  0.020

