# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 07:09:52 2020
#   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  84  51  .  2021-08-06  2021-08-06  
;
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  -0.223  -2.1487   3.1328  -0.8217
 BVM  C18  C   CH1    0  -0.290  -0.7313  -1.4494  -1.0537
 BVM  C15  C   C      0   0.604  -1.4386   0.8045  -0.9563
 BVM  C19  C   CR6    0   0.119   0.4694  -2.3556  -1.1709
 BVM  C20  C   CR6    0   0.078   1.6709  -2.0112  -0.5578
 BVM  C21  C   CH2    0  -0.538   1.7701  -0.6542   0.0705
 BVM  C22  C   CH2    0  -0.299   0.9996   0.3583  -0.7592
 BVM  C23  C   CR16   0  -0.297   0.3391  -3.5758  -1.8236
 BVM  C24  C   CR16   0  -0.249   1.4008  -4.4656  -1.8592
 BVM  C34  C   CR16   0  -0.278  -5.3560  -4.7681   1.0719
 BVM  C27  C   C      0   0.563  -1.5087  -1.8994   0.1966
 BVM  C33  C   CR6    0  -0.110  -5.1736  -4.8412   2.4507
 BVM  C2   C   CR16   0  -0.264  -2.8888   6.8062  -1.2580
 BVM  C3   C   CR16   0  -0.223  -1.6998   7.3842  -0.8491
 BVM  C4   C   CR6    0  -0.016  -0.6556   6.5588  -0.4612
 BVM  C5   C   CR16   0  -0.272  -0.7859   5.1813  -0.4622
 BVM  C6   C   CR6    0   0.127  -1.9824   4.5864  -0.8592
 BVM  C7   C   CR6    0   0.311  -3.0247   5.4283  -1.2569
 BVM  N8   N   NR5    0  -0.410  -4.2504   4.8742  -1.6945
 BVM  C9   C   CR15   0   0.152  -5.4961   5.1178  -1.2725
 BVM  N10  N   N      0  -0.325  -6.3146   4.4064  -1.9984
 BVM  N11  N   N      0  -0.117  -5.5504   3.7338  -2.8630
 BVM  N12  N   N      0  -0.075  -4.3193   4.0027  -2.6991
 BVM  C14  C   C1     0  -0.398  -1.1597   2.2600  -1.0218
 BVM  O16  O   O      0  -0.492  -2.5877   0.3765  -0.9514
 BVM  N17  N   NT     0  -0.495  -0.3873  -0.0471  -0.9388
 BVM  C25  C   CR16   0  -0.256   2.5981  -4.1353  -1.2422
 BVM  C26  C   CR6    0  -0.132   2.7349  -2.9106  -0.5999
 BVM  O28  O   O      0  -0.450  -1.1789  -1.5307   1.3054
 BVM  N29  N   NH1    0  -0.732  -2.5024  -2.7752  -0.0706
 BVM  C30  C   CR6    0   0.367  -3.3574  -3.4356   0.8191
 BVM  C31  C   CR16   0  -0.303  -3.1576  -3.5038   2.1981
 BVM  C32  C   CR16   0  -0.281  -4.0619  -4.2003   2.9869
 BVM  C35  C   CR16   0  -0.340  -4.4673  -4.0792   0.2669
 BVM  O37  O   OC    -1  -0.595  -5.9094  -5.6035   4.5585
 BVM  O38  O   O      0  -0.596  -7.1194  -6.1375   2.7650
 BVM  C39  C   C      0   0.489   3.9896  -2.6007   0.1615
 BVM  O40  O   O      0  -0.481   3.9764  -2.6873   1.3822
 BVM  N41  N   NT     0  -0.438   5.0790  -2.2541  -0.5495
 BVM  C42  C   CH2    0  -0.302   6.3173  -1.9189   0.1272
 BVM  C43  C   CH1    0  -0.403   6.6201  -0.4216  -0.0440
 BVM  C44  C   CH2    0  -0.432   6.6571  -0.0558  -1.5242
 BVM  C45  C   CH2    0  -0.439   5.3685  -0.4898  -2.2130
 BVM  C46  C   CH2    0  -0.313   5.0874  -1.9672  -1.9756
 BVM  C47  C   C      0   0.627   7.9031  -0.0534   0.6670
 BVM  O48  O   O2     0  -0.457   7.8311  -0.3195   1.9624
 BVM  O49  O   O      0  -0.444   8.8744   0.4260   0.1373
 BVM  C50  C   CH2    0  -0.182   8.9754  -0.0338   2.7834
 BVM  C51  C   CH3    0  -0.689   8.6320  -0.4228   4.2004
 BVM  H56  H   H      0   0.278  -3.1411   2.7538  -0.6046
 BVM  H58  H   HCH1   0   0.309  -1.3568  -1.5875  -1.9411
 BVM  H60  H   HCH2   0   0.278   1.3864  -0.6704   1.0919
 BVM  H59  H   HCH2   0   0.259   2.8045  -0.3133   0.1302
 BVM  H62  H   HCH2   0   0.273   1.0302   1.3134  -0.2416
 BVM  H61  H   HCH2   0   0.252   1.4898   0.4874  -1.7288
 BVM  H63  H   HCR6   0   0.259  -0.5931  -3.8351  -2.3110
 BVM  H64  H   HCR6   0   0.265   1.2967  -5.4137  -2.3694
 BVM  H69  H   HCR6   0   0.246  -6.2089  -5.2551   0.6188
 BVM  H52  H   HCR6   0   0.303  -3.7056   7.4334  -1.5898
 BVM  H53  H   HCR6   0   0.299  -1.5907   8.4593  -0.8433
 BVM  H54  H   HCR6   0   0.294   0.0325   4.5632  -0.1189
 BVM  H55  H   HCR5   0   0.337  -5.7471   5.7818  -0.4620
 BVM  H57  H   H      0   0.292  -0.1699   2.6068  -1.2879
 BVM  H65  H   HCR6   0   0.267   3.4299  -4.8280  -1.2684
 BVM  H66  H   HNH1   0   0.415  -2.7364  -2.8973  -1.0443
 BVM  H67  H   HCR6   0   0.271  -2.3096  -3.0276   2.6617
 BVM  H68  H   HCR6   0   0.245  -3.8911  -4.2439   4.0546
 BVM  H70  H   HCR6   0   0.264  -4.6349  -4.0369  -0.8035
 BVM  H72  H   HCH2   0   0.280   6.2352  -2.1923   1.1744
 BVM  H73  H   HCH2   0   0.260   7.1259  -2.5113  -0.3139
 BVM  H74  H   HCH1   0   0.284   5.8119   0.1352   0.4469
 BVM  H76  H   HCH2   0   0.253   6.8072   1.0175  -1.6491
 BVM  H75  H   HCH2   0   0.231   7.5061  -0.5534  -2.0021
 BVM  H78  H   HCH2   0   0.227   4.5246   0.1004  -1.8418
 BVM  H77  H   HCH2   0   0.252   5.4373  -0.3079  -3.2868
 BVM  H80  H   HCH2   0   0.249   5.8663  -2.5770  -2.4434
 BVM  H79  H   HCH2   0   0.278   4.1406  -2.2555  -2.4245
 BVM  H81  H   HCH2   0   0.236   9.8373  -0.5970   2.4204
 BVM  H82  H   HCH2   0   0.236   9.2169   1.0289   2.7178
 BVM  H84  H   HCH3   0   0.240   9.4860  -0.2155   4.8444
 BVM  H85  H   HCH3   0   0.237   7.7835   0.1477   4.5779
 BVM  H83  H   HCH3   0   0.237   8.4018  -1.4851   4.2813
 BVM  CL1  CL  CL     0  -0.101   0.8352   7.2622   0.0522
 BVM  C36  C   C      0   0.393  -6.1536  -5.5938   3.3361

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    1.525  0.020  1.525
 BVM  C43  C47  single    1.512  0.020  1.512
 BVM  C43  C42  single    1.537  0.020  1.537
 BVM  C44  C45  single    1.524  0.020  1.524
 BVM  O49  C47  double    1.206  0.020  1.206
 BVM  C47  O48  single    1.324  0.020  1.324
 BVM  C42  N41  single    1.450  0.020  1.450
 BVM  O48  C50  single    1.437  0.020  1.437
 BVM  C50  C51  single    1.509  0.020  1.509
 BVM  C45  C46  single    1.522  0.020  1.522
 BVM  N41  C46  single    1.455  0.020  1.455
 BVM  N41  C39  single    1.346  0.020  1.346
 BVM  N10  C9   aromatic  1.305  0.020  1.305
 BVM  N10  N11  aromatic  1.336  0.020  1.336
 BVM  O40  C39  double    1.224  0.020  1.224
 BVM  C9   N8   aromatic  1.338  0.020  1.338
 BVM  C39  C26  single    1.500  0.020  1.500
 BVM  N11  N12  aromatic  1.271  0.020  1.271
 BVM  N8   N12  aromatic  1.332  0.020  1.332
 BVM  N8   C7   single    1.415  0.020  1.415
 BVM  C21  C20  single    1.499  0.020  1.499
 BVM  C21  C22  single    1.519  0.020  1.519
 BVM  C26  C20  aromatic  1.394  0.020  1.394
 BVM  C26  C25  aromatic  1.390  0.020  1.390
 BVM  C2   C7   aromatic  1.385  0.020  1.385
 BVM  C2   C3   aromatic  1.384  0.020  1.384
 BVM  C20  C19  aromatic  1.392  0.020  1.392
 BVM  C22  N17  single    1.456  0.020  1.456
 BVM  C7   C6   aromatic  1.398  0.020  1.398
 BVM  C25  C24  aromatic  1.387  0.020  1.387
 BVM  C3   C4   aromatic  1.386  0.020  1.386
 BVM  O28  C27  double    1.214  0.020  1.214
 BVM  C6   C13  single    1.464  0.020  1.464
 BVM  C6   C5   aromatic  1.394  0.020  1.394
 BVM  N17  C15  single    1.353  0.020  1.353
 BVM  N17  C18  single    1.448  0.020  1.448
 BVM  C14  C13  double    1.334  0.020  1.334
 BVM  C14  C15  single    1.483  0.020  1.483
 BVM  C19  C18  single    1.509  0.020  1.509
 BVM  C19  C23  aromatic  1.390  0.020  1.390
 BVM  C24  C23  aromatic  1.386  0.020  1.386
 BVM  C4   C5   aromatic  1.384  0.020  1.384
 BVM  C4   CL1  single    1.726  0.020  1.726
 BVM  C27  C18  single    1.540  0.020  1.540
 BVM  C27  N29  single    1.351  0.020  1.351
 BVM  C15  O16  double    1.226  0.020  1.226
 BVM  C31  C32  aromatic  1.388  0.020  1.388
 BVM  C31  C30  aromatic  1.395  0.020  1.395
 BVM  C32  C33  aromatic  1.391  0.020  1.391
 BVM  N29  C30  single    1.400  0.020  1.400
 BVM  O38  C36  deloc     1.247  0.020  1.247
 BVM  C30  C35  aromatic  1.397  0.020  1.397
 BVM  C33  C36  single    1.520  0.020  1.520
 BVM  C33  C34  aromatic  1.393  0.020  1.393
 BVM  C36  O37  deloc     1.247  0.020  1.247
 BVM  C35  C34  aromatic  1.383  0.020  1.383
 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  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  118.68  3.000
 BVM  H56  C13  C6   117.15  3.000
 BVM  C14  C13  C6   124.17  3.000
 BVM  H58  C18  N17  108.79  3.000
 BVM  H58  C18  C27  109.46  3.000
 BVM  N17  C18  C27  109.78  3.000
 BVM  H58  C18  C19  108.42  3.000
 BVM  C27  C18  C19  106.82  3.000
 BVM  N17  C18  C19  113.49  3.000
 BVM  N17  C15  O16  120.56  3.000
 BVM  O16  C15  C14  121.25  3.000
 BVM  N17  C15  C14  118.17  3.000
 BVM  C23  C19  C20  120.32  3.000
 BVM  C23  C19  C18  119.29  3.000
 BVM  C20  C19  C18  120.27  3.000
 BVM  C26  C20  C21  123.12  3.000
 BVM  C26  C20  C19  119.07  3.000
 BVM  C21  C20  C19  117.76  3.000
 BVM  H59  C21  H60  106.67  3.000
 BVM  H59  C21  C22  107.61  3.000
 BVM  H60  C21  C22  110.05  3.000
 BVM  H59  C21  C20  111.64  3.000
 BVM  H60  C21  C20  110.84  3.000
 BVM  C22  C21  C20  109.94  3.000
 BVM  H61  C22  H62  107.80  3.000
 BVM  H61  C22  N17  110.50  3.000
 BVM  H62  C22  N17  109.28  3.000
 BVM  H61  C22  C21  109.60  3.000
 BVM  H62  C22  C21  108.15  3.000
 BVM  N17  C22  C21  111.41  3.000
 BVM  H63  C23  C24  119.61  3.000
 BVM  H63  C23  C19  120.13  3.000
 BVM  C24  C23  C19  120.26  3.000
 BVM  H64  C24  C25  120.11  3.000
 BVM  H64  C24  C23  120.08  3.000
 BVM  C25  C24  C23  119.81  3.000
 BVM  H69  C34  C35  119.16  3.000
 BVM  H69  C34  C33  119.62  3.000
 BVM  C35  C34  C33  121.22  3.000
 BVM  N29  C27  O28  125.25  3.000
 BVM  N29  C27  C18  113.59  3.000
 BVM  O28  C27  C18  121.05  3.000
 BVM  C36  C33  C32  121.26  3.000
 BVM  C36  C33  C34  121.21  3.000
 BVM  C32  C33  C34  117.53  3.000
 BVM  H52  C2   C7   120.20  3.000
 BVM  H52  C2   C3   119.81  3.000
 BVM  C7   C2   C3   119.98  3.000
 BVM  H53  C3   C4   120.98  3.000
 BVM  H53  C3   C2   120.26  3.000
 BVM  C4   C3   C2   118.76  3.000
 BVM  C5   C4   C3   121.44  3.000
 BVM  C5   C4   CL1  119.15  3.000
 BVM  C3   C4   CL1  119.41  3.000
 BVM  H54  C5   C6   119.73  3.000
 BVM  H54  C5   C4   119.84  3.000
 BVM  C6   C5   C4   120.39  3.000
 BVM  C7   C6   C5   117.65  3.000
 BVM  C5   C6   C13  120.94  3.000
 BVM  C7   C6   C13  121.39  3.000
 BVM  N8   C7   C6   119.88  3.000
 BVM  C6   C7   C2   121.77  3.000
 BVM  N8   C7   C2   118.34  3.000
 BVM  N12  N8   C9   108.00  3.000
 BVM  N12  N8   C7   122.31  3.000
 BVM  C9   N8   C7   129.65  3.000
 BVM  H55  C9   N10  127.47  3.000
 BVM  H55  C9   N8   124.51  3.000
 BVM  N10  C9   N8   108.02  3.000
 BVM  N11  N10  C9   106.01  3.000
 BVM  N12  N11  N10  111.37  3.000
 BVM  N11  N12  N8   106.61  3.000
 BVM  H57  C14  C15  119.82  3.000
 BVM  H57  C14  C13  120.35  3.000
 BVM  C15  C14  C13  119.73  3.000
 BVM  C22  N17  C15  124.50  3.000
 BVM  C15  N17  C18  115.08  3.000
 BVM  C22  N17  C18  120.36  3.000
 BVM  H65  C25  C26  119.96  3.000
 BVM  H65  C25  C24  120.00  3.000
 BVM  C26  C25  C24  120.03  3.000
 BVM  C39  C26  C25  119.94  3.000
 BVM  C25  C26  C20  120.49  3.000
 BVM  C39  C26  C20  119.33  3.000
 BVM  H66  N29  C30  114.50  3.000
 BVM  H66  N29  C27  116.10  3.000
 BVM  C30  N29  C27  129.01  3.000
 BVM  C35  C30  C31  118.82  3.000
 BVM  C35  C30  N29  116.85  3.000
 BVM  C31  C30  N29  124.33  3.000
 BVM  H67  C31  C32  119.35  3.000
 BVM  H67  C31  C30  121.10  3.000
 BVM  C32  C31  C30  119.55  3.000
 BVM  H68  C32  C31  118.57  3.000
 BVM  H68  C32  C33  119.22  3.000
 BVM  C31  C32  C33  122.21  3.000
 BVM  H70  C35  C30  119.68  3.000
 BVM  H70  C35  C34  119.66  3.000
 BVM  C30  C35  C34  120.67  3.000
 BVM  N41  C39  O40  123.62  3.000
 BVM  O40  C39  C26  118.86  3.000
 BVM  N41  C39  C26  117.51  3.000
 BVM  C46  N41  C42  114.01  3.000
 BVM  C46  N41  C39  124.97  3.000
 BVM  C42  N41  C39  120.26  3.000
 BVM  H73  C42  H72  107.95  3.000
 BVM  H73  C42  C43  109.67  3.000
 BVM  H72  C42  C43  111.57  3.000
 BVM  H73  C42  N41  108.51  3.000
 BVM  H72  C42  N41  109.11  3.000
 BVM  C43  C42  N41  109.96  3.000
 BVM  H74  C43  C47  106.91  3.000
 BVM  H74  C43  C44  109.29  3.000
 BVM  C47  C43  C44  112.17  3.000
 BVM  H74  C43  C42  107.42  3.000
 BVM  C47  C43  C42  110.60  3.000
 BVM  C44  C43  C42  110.27  3.000
 BVM  H75  C44  H76  106.89  3.000
 BVM  H75  C44  C45  109.22  3.000
 BVM  H76  C44  C45  110.16  3.000
 BVM  H75  C44  C43  109.49  3.000
 BVM  H76  C44  C43  110.52  3.000
 BVM  C45  C44  C43  110.48  3.000
 BVM  H77  C45  H78  107.01  3.000
 BVM  H77  C45  C46  109.08  3.000
 BVM  H78  C45  C46  109.15  3.000
 BVM  H77  C45  C44  110.12  3.000
 BVM  H78  C45  C44  110.17  3.000
 BVM  C46  C45  C44  111.22  3.000
 BVM  H79  C46  H80  107.20  3.000
 BVM  H79  C46  C45  110.72  3.000
 BVM  H80  C46  C45  110.04  3.000
 BVM  H79  C46  N41  110.34  3.000
 BVM  H80  C46  N41  108.26  3.000
 BVM  C45  C46  N41  110.20  3.000
 BVM  O49  C47  O48  123.60  3.000
 BVM  O48  C47  C43  111.40  3.000
 BVM  O49  C47  C43  125.01  3.000
 BVM  C50  O48  C47  118.40  3.000
 BVM  H82  C50  H81  107.91  3.000
 BVM  H82  C50  C51  110.96  3.000
 BVM  H81  C50  C51  111.03  3.000
 BVM  H82  C50  O48  109.60  3.000
 BVM  H81  C50  O48  109.64  3.000
 BVM  C51  C50  O48  107.70  3.000
 BVM  H83  C51  H85  108.66  3.000
 BVM  H83  C51  H84  107.88  3.000
 BVM  H85  C51  H84  107.81  3.000
 BVM  H83  C51  C50  111.65  3.000
 BVM  H85  C51  C50  111.56  3.000
 BVM  H84  C51  C50  109.12  3.000
 BVM  O38  C36  O37  126.69  3.000
 BVM  O37  C36  C33  116.66  3.000
 BVM  O38  C36  C33  116.65  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_45  C46  N41  C39  C26     0.00   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  Var_01    C21  C22  N17  C18   -33.98  30.0  1
 BVM  Var_02    C22  C21  C20  C19   -36.09  30.0  1
 BVM  Var_03    N17  C22  C21  C20    55.85  30.0  1
 BVM  Var_04    C44  C45  C46  N41    54.58  30.0  1
 BVM  Var_05    C45  C46  N41  C42   -58.37  30.0  1
 BVM  Var_06    C46  C45  C44  C43   -53.85  30.0  1
 BVM  Var_07    C46  N41  C42  C43    59.07  30.0  1
 BVM  Var_08    N41  C39  C26  C20  -108.18  30.0  1
 BVM  Var_09    O38  C36  C33  C34     0.06  30.0  2
 BVM  Var_10    C14  C13  C6   C5    -31.80  30.0  2
 BVM  Var_11    C6   C13  C14  C15   179.78   0.0  2
 BVM  Var_12    N17  C15  C14  C13  -169.09  30.0  2
 BVM  Var_13    C51  C50  O48  C47   179.88  30.0  3
 BVM  Var_14    H84  C51  C50  O48   179.99  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   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

