# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 01:48:11 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1
#
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
 BVJ  BVJ  'methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate'  ligand  64  41  .  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_BVJ
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
 BVJ  C13  C   C1    0  -0.208  -3.2513   0.7867   0.3624
 BVJ  C18  C   CH2   0  -0.301  -1.7354  -3.0932   0.0431
 BVJ  C15  C   C     0   0.597  -1.3780  -0.7273   0.7219
 BVJ  C20  C   CH1   0  -0.286   0.4506  -2.2089   0.9480
 BVJ  C21  C   CR6   0   0.114   0.8741  -3.6559   0.8891
 BVJ  C22  C   CR6   0   0.077   0.2693  -4.5286  -0.0104
 BVJ  C23  C   CH2   0  -0.524  -0.8878  -4.0201  -0.8113
 BVJ  C24  C   CR16  0  -0.294   1.9200  -4.0976   1.6927
 BVJ  C34  C   CR16  0  -0.341   4.5101   0.2553   0.9338
 BVJ  C27  C   CR16  0  -0.315   0.7239  -5.8403  -0.0948
 BVJ  C33  C   CR16  0  -0.305   5.6355   0.9312   0.4956
 BVJ  CL1  CL  CL    0  -0.065  -7.8360   0.0172  -1.9193
 BVJ  C2   C   CR16  0  -0.282  -6.4151   2.8424   0.5000
 BVJ  C3   C   CR16  0  -0.221  -7.2642   2.1206  -0.3211
 BVJ  C4   C   CR6   0  -0.227  -6.8176   0.9422  -0.8922
 BVJ  C5   C   CR6   0   0.630  -5.5287   0.4975  -0.6434
 BVJ  C6   C   CR6   0  -0.106  -4.6420   1.2012   0.1633
 BVJ  C7   C   CR6   0   0.341  -5.1296   2.3863   0.7253
 BVJ  N8   N   NR5   0  -0.414  -4.2852   3.1455   1.5671
 BVJ  C9   C   CR15  0   0.154  -3.9447   4.4373   1.4905
 BVJ  N10  N   N     0  -0.324  -3.1816   4.7136   2.5118
 BVJ  N11  N   N     0  -0.115  -3.0685   3.5774   3.2059
 BVJ  N12  N   N     0  -0.071  -3.7211   2.6342   2.6605
 BVJ  C14  C   C1    0  -0.379  -2.8267  -0.4670   0.5186
 BVJ  O16  O   O     0  -0.491  -0.6080   0.1737   1.0359
 BVJ  N19  N   NT    0  -0.495  -0.9358  -1.9967   0.5778
 BVJ  C25  C   CR16  0  -0.257   2.3762  -5.4031   1.5946
 BVJ  C26  C   CR16  0  -0.251   1.7775  -6.2762   0.6951
 BVJ  C28  C   C     0   0.561   1.3728  -1.4308  -0.0064
 BVJ  O29  O   O     0  -0.455   1.1557  -1.3893  -1.2011
 BVJ  C30  C   CR16  0  -0.305   3.7308   0.0040  -1.3131
 BVJ  C31  C   CR16  0  -0.334   4.8575   0.6781  -1.7519
 BVJ  C32  C   CR6   0   0.360   5.8266   1.1515  -0.8684
 BVJ  C35  C   CR6   0   0.366   3.5431  -0.2196   0.0502
 BVJ  N36  N   NH1   0  -0.735   2.4503  -0.8957   0.6065
 BVJ  C38  C   C     0   0.747   8.0147   2.3108  -0.7917
 BVJ  O39  O   O2    0  -0.478   8.8393   2.8585  -1.6843
 BVJ  O40  O   O     0  -0.496   8.2323   2.2704   0.3986
 BVJ  C41  C   CH3   0  -0.417  10.0441   3.4295  -1.1817
 BVJ  H45  H   H     0   0.286  -2.5180   1.5857   0.3789
 BVJ  H48  H   HCH2  0   0.268  -2.5322  -2.6884  -0.5748
 BVJ  H47  H   HCH2  0   0.254  -2.1962  -3.6616   0.8556
 BVJ  H49  H   HCH1  0   0.307   0.6000  -1.8476   1.9710
 BVJ  H50  H   HCH2  0   0.268  -1.5098  -4.8468  -1.1568
 BVJ  H51  H   HCH2  0   0.266  -0.5431  -3.4851  -1.6988
 BVJ  H52  H   HCR6  0   0.254   2.3804  -3.4222   2.4041
 BVJ  H59  H   HCR6  0   0.273   4.3880   0.0943   1.9987
 BVJ  H55  H   HCR6  0   0.254   0.2446  -6.5254  -0.7838
 BVJ  H58  H   HCR6  0   0.283   6.3487   1.2759   1.2260
 BVJ  H42  H   HCR6  0   0.306  -6.7629   3.7508   0.9721
 BVJ  H43  H   HCR6  0   0.309  -8.2716   2.4659  -0.5044
 BVJ  H44  H   HCR5  0   0.339  -4.2527   5.1043   0.7024
 BVJ  H46  H   H     0   0.292  -3.5231  -1.2916   0.5594
 BVJ  H53  H   HCR6  0   0.259   3.1902  -5.7395   2.2231
 BVJ  H54  H   HCR6  0   0.259   2.1230  -7.2988   0.6180
 BVJ  H56  H   HCR6  0   0.282   3.0142  -0.3380  -2.0413
 BVJ  H57  H   HCR6  0   0.273   4.9802   0.8384  -2.8167
 BVJ  H60  H   HNH1  0   0.416   2.4551  -0.9395   1.6141
 BVJ  H61  H   HNH1  0   0.416   6.8999   1.9268  -2.4283
 BVJ  H62  H   HCH3  0   0.252  10.5702   3.8189  -2.0482
 BVJ  H64  H   HCH3  0   0.238   9.8431   4.2454  -0.4878
 BVJ  H63  H   HCH3  0   0.238  10.6678   2.6832  -0.6901
 BVJ  F17  F   F     0  -0.278  -5.1286  -0.6218  -1.2373
 BVJ  N37  N   NH1   0  -0.768   6.9201   1.8199  -1.4247

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
 BVJ  N10  C9   aromatic  1.304  0.020  1.304
 BVJ  N10  N11  aromatic  1.336  0.020  1.336
 BVJ  C9   N8   aromatic  1.338  0.020  1.338
 BVJ  N11  N12  aromatic  1.270  0.020  1.270
 BVJ  N8   N12  aromatic  1.332  0.020  1.332
 BVJ  N8   C7   single    1.413  0.020  1.413
 BVJ  C23  C18  single    1.519  0.020  1.519
 BVJ  C23  C22  single    1.496  0.020  1.496
 BVJ  C2   C7   aromatic  1.383  0.020  1.383
 BVJ  C2   C3   aromatic  1.384  0.020  1.384
 BVJ  C7   C6   aromatic  1.399  0.020  1.399
 BVJ  C18  N19  single    1.459  0.020  1.459
 BVJ  C27  C22  aromatic  1.391  0.020  1.391
 BVJ  C27  C26  aromatic  1.387  0.020  1.387
 BVJ  C22  C21  aromatic  1.392  0.020  1.392
 BVJ  C3   C4   aromatic  1.384  0.020  1.384
 BVJ  C6   C13  single    1.465  0.020  1.465
 BVJ  C6   C5   aromatic  1.390  0.020  1.390
 BVJ  O29  C28  double    1.215  0.020  1.215
 BVJ  C13  C14  double    1.333  0.020  1.333
 BVJ  C26  C25  aromatic  1.389  0.020  1.389
 BVJ  N19  C15  single    1.352  0.020  1.352
 BVJ  N19  C20  single    1.451  0.020  1.451
 BVJ  C14  C15  single    1.486  0.020  1.486
 BVJ  C4   C5   aromatic  1.386  0.020  1.386
 BVJ  C4   CL1  single    1.717  0.020  1.717
 BVJ  C5   F17  single    1.329  0.020  1.329
 BVJ  C21  C20  single    1.509  0.020  1.509
 BVJ  C21  C24  aromatic  1.391  0.020  1.391
 BVJ  C15  O16  double    1.226  0.020  1.226
 BVJ  C28  C20  single    1.539  0.020  1.539
 BVJ  C28  N36  single    1.350  0.020  1.350
 BVJ  C25  C24  aromatic  1.386  0.020  1.386
 BVJ  C34  C33  aromatic  1.384  0.020  1.384
 BVJ  C34  C35  aromatic  1.393  0.020  1.393
 BVJ  O40  C38  double    1.211  0.020  1.211
 BVJ  C33  C32  aromatic  1.395  0.020  1.395
 BVJ  N36  C35  single    1.400  0.020  1.400
 BVJ  C35  C30  aromatic  1.394  0.020  1.394
 BVJ  C41  O39  single    1.425  0.020  1.425
 BVJ  C38  O39  single    1.333  0.020  1.333
 BVJ  C38  N37  single    1.356  0.020  1.356
 BVJ  C32  N37  single    1.397  0.020  1.397
 BVJ  C32  C31  aromatic  1.394  0.020  1.394
 BVJ  C30  C31  aromatic  1.384  0.020  1.384
 BVJ  C13  H45  single    0.930  0.020  1.080
 BVJ  C18  H48  single    0.970  0.020  1.090
 BVJ  C18  H47  single    0.970  0.020  1.090
 BVJ  C20  H49  single    0.970  0.020  1.090
 BVJ  C23  H50  single    0.970  0.020  1.090
 BVJ  C23  H51  single    0.970  0.020  1.090
 BVJ  C24  H52  single    0.930  0.020  1.080
 BVJ  C34  H59  single    0.930  0.020  1.080
 BVJ  C27  H55  single    0.930  0.020  1.080
 BVJ  C33  H58  single    0.930  0.020  1.080
 BVJ  C2   H42  single    0.930  0.020  1.080
 BVJ  C3   H43  single    0.930  0.020  1.080
 BVJ  C9   H44  single    0.930  0.020  1.080
 BVJ  C14  H46  single    0.930  0.020  1.080
 BVJ  C25  H53  single    0.930  0.020  1.080
 BVJ  C26  H54  single    0.930  0.020  1.080
 BVJ  C30  H56  single    0.930  0.020  1.080
 BVJ  C31  H57  single    0.930  0.020  1.080
 BVJ  N36  H60  single    0.860  0.020  1.020
 BVJ  N37  H61  single    0.860  0.020  1.020
 BVJ  C41  H62  single    0.970  0.020  1.090
 BVJ  C41  H64  single    0.970  0.020  1.090
 BVJ  C41  H63  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
 BVJ  H45  C13  C14  118.41  3.000
 BVJ  H45  C13  C6   115.81  3.000
 BVJ  C14  C13  C6   125.77  3.000
 BVJ  H47  C18  H48  107.89  3.000
 BVJ  H47  C18  N19  110.45  3.000
 BVJ  H48  C18  N19  109.29  3.000
 BVJ  H47  C18  C23  109.63  3.000
 BVJ  H48  C18  C23  108.46  3.000
 BVJ  N19  C18  C23  111.04  3.000
 BVJ  N19  C15  O16  120.79  3.000
 BVJ  O16  C15  C14  121.23  3.000
 BVJ  N19  C15  C14  117.96  3.000
 BVJ  H49  C20  C28  109.32  3.000
 BVJ  H49  C20  N19  108.70  3.000
 BVJ  C28  C20  N19  109.91  3.000
 BVJ  H49  C20  C21  108.33  3.000
 BVJ  C28  C20  C21  107.02  3.000
 BVJ  N19  C20  C21  113.49  3.000
 BVJ  C24  C21  C22  120.07  3.000
 BVJ  C24  C21  C20  119.54  3.000
 BVJ  C22  C21  C20  120.31  3.000
 BVJ  C27  C22  C23  122.73  3.000
 BVJ  C27  C22  C21  119.25  3.000
 BVJ  C23  C22  C21  117.97  3.000
 BVJ  H51  C23  H50  107.09  3.000
 BVJ  H51  C23  C22  110.94  3.000
 BVJ  H50  C23  C22  110.67  3.000
 BVJ  H51  C23  C18  109.53  3.000
 BVJ  H50  C23  C18  108.81  3.000
 BVJ  C22  C23  C18  109.74  3.000
 BVJ  H52  C24  C25  119.57  3.000
 BVJ  H52  C24  C21  120.06  3.000
 BVJ  C25  C24  C21  120.37  3.000
 BVJ  H59  C34  C35  119.62  3.000
 BVJ  H59  C34  C33  118.37  3.000
 BVJ  C35  C34  C33  122.01  3.000
 BVJ  H55  C27  C26  119.96  3.000
 BVJ  H55  C27  C22  119.37  3.000
 BVJ  C26  C27  C22  120.67  3.000
 BVJ  H58  C33  C32  121.45  3.000
 BVJ  H58  C33  C34  118.68  3.000
 BVJ  C32  C33  C34  119.88  3.000
 BVJ  H42  C2   C7   120.34  3.000
 BVJ  H42  C2   C3   119.99  3.000
 BVJ  C7   C2   C3   119.67  3.000
 BVJ  H43  C3   C4   120.21  3.000
 BVJ  H43  C3   C2   120.39  3.000
 BVJ  C4   C3   C2   119.40  3.000
 BVJ  C5   C4   C3   119.96  3.000
 BVJ  C5   C4   CL1  119.08  3.000
 BVJ  C3   C4   CL1  120.95  3.000
 BVJ  F17  C5   C6   119.59  3.000
 BVJ  F17  C5   C4   118.04  3.000
 BVJ  C6   C5   C4   122.34  3.000
 BVJ  C7   C6   C5   116.08  3.000
 BVJ  C5   C6   C13  122.76  3.000
 BVJ  C7   C6   C13  121.06  3.000
 BVJ  N8   C7   C6   119.07  3.000
 BVJ  C6   C7   C2   122.55  3.000
 BVJ  N8   C7   C2   118.38  3.000
 BVJ  N12  N8   C9   108.04  3.000
 BVJ  N12  N8   C7   122.38  3.000
 BVJ  C9   N8   C7   129.52  3.000
 BVJ  H44  C9   N10  127.50  3.000
 BVJ  H44  C9   N8   124.52  3.000
 BVJ  N10  C9   N8   107.97  3.000
 BVJ  N11  N10  C9   106.03  3.000
 BVJ  N12  N11  N10  111.41  3.000
 BVJ  N11  N12  N8   106.56  3.000
 BVJ  H46  C14  C15  119.32  3.000
 BVJ  H46  C14  C13  121.14  3.000
 BVJ  C15  C14  C13  119.44  3.000
 BVJ  C20  N19  C15  115.01  3.000
 BVJ  C20  N19  C18  120.50  3.000
 BVJ  C15  N19  C18  124.44  3.000
 BVJ  H53  C25  C26  120.32  3.000
 BVJ  H53  C25  C24  119.95  3.000
 BVJ  C26  C25  C24  119.73  3.000
 BVJ  H54  C26  C25  120.17  3.000
 BVJ  H54  C26  C27  119.93  3.000
 BVJ  C25  C26  C27  119.90  3.000
 BVJ  N36  C28  O29  125.13  3.000
 BVJ  N36  C28  C20  113.40  3.000
 BVJ  O29  C28  C20  121.34  3.000
 BVJ  H56  C30  C35  121.36  3.000
 BVJ  H56  C30  C31  118.79  3.000
 BVJ  C35  C30  C31  119.84  3.000
 BVJ  H57  C31  C32  119.58  3.000
 BVJ  H57  C31  C30  118.40  3.000
 BVJ  C32  C31  C30  122.02  3.000
 BVJ  N37  C32  C31  117.01  3.000
 BVJ  C31  C32  C33  118.09  3.000
 BVJ  N37  C32  C33  124.90  3.000
 BVJ  N36  C35  C30  124.82  3.000
 BVJ  C30  C35  C34  118.16  3.000
 BVJ  N36  C35  C34  117.02  3.000
 BVJ  H60  N36  C35  114.47  3.000
 BVJ  H60  N36  C28  116.11  3.000
 BVJ  C35  N36  C28  129.33  3.000
 BVJ  O40  C38  O39  124.12  3.000
 BVJ  O39  C38  N37  109.60  3.000
 BVJ  O40  C38  N37  126.29  3.000
 BVJ  C41  O39  C38  116.84  3.000
 BVJ  H63  C41  H64  109.34  3.000
 BVJ  H63  C41  H62  109.16  3.000
 BVJ  H64  C41  H62  109.20  3.000
 BVJ  H63  C41  O39  111.63  3.000
 BVJ  H64  C41  O39  111.63  3.000
 BVJ  H62  C41  O39  105.78  3.000
 BVJ  H61  N37  C38  116.22  3.000
 BVJ  H61  N37  C32  115.52  3.000
 BVJ  C38  N37  C32  128.23  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
 BVJ  CONST_01  C26  C27  C22  C21     0.00   0.0  0
 BVJ  CONST_02  C26  C25  C24  C21     0.00   0.0  0
 BVJ  CONST_03  C25  C26  C27  C22     0.00   0.0  0
 BVJ  CONST_04  C25  C24  C21  C22     0.00   0.0  0
 BVJ  CONST_05  C27  C22  C21  C24     0.00   0.0  0
 BVJ  CONST_06  C27  C26  C25  C24     0.00   0.0  0
 BVJ  CONST_07  C31  C32  C33  C34     0.00   0.0  0
 BVJ  CONST_08  C31  C30  C35  C34     0.00   0.0  0
 BVJ  CONST_09  C30  C35  C34  C33     0.00   0.0  0
 BVJ  CONST_10  C30  C31  C32  C33     0.00   0.0  0
 BVJ  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 BVJ  CONST_14  C5   C4   C3   C2      0.00   0.0  0
 BVJ  CONST_15  N8   C7   C2   C3    180.00   0.0  0
 BVJ  CONST_16  C6   C7   C2   C3      0.00   0.0  0
 BVJ  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 BVJ  CONST_18  C7   C2   C3   C4      0.00   0.0  0
 BVJ  CONST_19  C7   C6   C5   C4      0.00   0.0  0
 BVJ  CONST_20  N8   C7   C6   C5    180.00   0.0  0
 BVJ  CONST_23  N10  C9   N8   C7    180.00   0.0  0
 BVJ  CONST_24  N11  N12  N8   C7    180.00   0.0  0
 BVJ  CONST_25  N11  N10  C9   N8      0.00   0.0  0
 BVJ  CONST_26  N10  N11  N12  N8      0.00   0.0  0
 BVJ  CONST_27  N12  N11  N10  C9      0.00   0.0  0
 BVJ  CONST_28  N11  N12  N8   C9      0.00   0.0  0
 BVJ  CONST_29  N12  N8   C9   N10     0.00   0.0  0
 BVJ  CONST_30  C35  C34  C33  C32     0.00   0.0  0
 BVJ  CONST_31  C35  C30  C31  C32     0.00   0.0  0
 BVJ  CONST_32  N8   C7   C6   C13     0.00   0.0  0
 BVJ  CONST_33  C2   C7   C6   C13   180.00   0.0  0
 BVJ  CONST_34  C4   C5   C6   C13   180.00   0.0  0
 BVJ  CONST_35  N37  C32  C33  C34   180.00   0.0  0
 BVJ  CONST_36  N36  C35  C34  C33   180.00   0.0  0
 BVJ  CONST_37  C2   C3   C4   CL1   180.00   0.0  0
 BVJ  CONST_38  C6   C5   C4   CL1   180.00   0.0  0
 BVJ  CONST_39  F17  C5   C4   C3    180.00   0.0  0
 BVJ  CONST_40  F17  C5   C6   C7    180.00   0.0  0
 BVJ  CONST_41  N37  C32  C31  C30   180.00   0.0  0
 BVJ  CONST_42  N36  C35  C30  C31   180.00   0.0  0
 BVJ  CONST_43  H52  C24  C21  C20     0.00   0.0  0
 BVJ  CONST_44  H55  C27  C22  C21   180.00   0.0  0
 BVJ  CONST_45  H53  C25  C24  C21   180.00   0.0  0
 BVJ  CONST_46  H54  C26  C27  C22   180.00   0.0  0
 BVJ  CONST_47  H56  C30  C35  C34   180.00   0.0  0
 BVJ  CONST_48  H57  C31  C32  C33   180.00   0.0  0
 BVJ  CONST_49  H42  C2   C3   C4    180.00   0.0  0
 BVJ  CONST_50  H43  C3   C4   C5    180.00   0.0  0
 BVJ  CONST_51  H44  C9   N8   C7      0.00   0.0  0
 BVJ  CONST_52  H59  C34  C35  C30   180.00   0.0  0
 BVJ  CONST_53  H58  C33  C32  C31   180.00   0.0  0
 BVJ  CONST_54  C14  C15  N19  C18     0.00   0.0  0
 BVJ  CONST_55  O16  C15  N19  C18   180.00   0.0  0
 BVJ  CONST_56  C14  C15  N19  C20   180.00   0.0  0
 BVJ  CONST_57  O16  C15  N19  C20     0.00   0.0  0
 BVJ  CONST_58  C35  N36  C28  C20   180.00   0.0  0
 BVJ  CONST_59  C28  N36  C35  C34   180.00   0.0  0
 BVJ  CONST_60  C38  N37  C32  C33     0.00   0.0  0
 BVJ  CONST_61  C30  C35  N36  C28     0.00   0.0  0
 BVJ  CONST_62  C38  N37  C32  C31   180.00   0.0  0
 BVJ  CONST_63  H60  N36  C35  C34     0.00   0.0  0
 BVJ  CONST_64  H61  N37  C32  C33   180.00   0.0  0
 BVJ  CONST_65  C35  N36  C28  O29     0.00   0.0  0
 BVJ  CONST_66  O40  C38  N37  C32     0.00   0.0  0
 BVJ  CONST_67  O39  C38  N37  C32   180.00   0.0  0
 BVJ  Var_01    C27  C22  C23  C18   140.32  30.0  1
 BVJ  Var_02    C23  C18  N19  C20   -34.70  30.0  1
 BVJ  Var_03    N19  C18  C23  C22    56.41  30.0  1
 BVJ  Var_04    C14  C13  C6   C5    -40.17  30.0  2
 BVJ  Var_05    C6   C13  C14  C15  -179.54   0.0  2
 BVJ  Var_06    N19  C15  C14  C13  -165.42  30.0  2
 BVJ  Var_07    H62  C41  O39  C38  -179.88  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
 BVJ  chir_01  C20  N19  C21  C28  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
 BVJ  plan-1  C7   0.020
 BVJ  plan-1  N8   0.020
 BVJ  plan-1  C9   0.020
 BVJ  plan-1  N10  0.020
 BVJ  plan-1  N11  0.020
 BVJ  plan-1  N12  0.020
 BVJ  plan-1  H44  0.020
 BVJ  plan-2  C13  0.020
 BVJ  plan-2  C15  0.020
 BVJ  plan-2  C6   0.020
 BVJ  plan-2  C14  0.020
 BVJ  plan-2  H45  0.020
 BVJ  plan-2  H46  0.020
 BVJ  plan-3  C38  0.020
 BVJ  plan-3  O39  0.020
 BVJ  plan-3  O40  0.020
 BVJ  plan-3  N37  0.020
 BVJ  plan-4  C34  0.020
 BVJ  plan-4  C33  0.020
 BVJ  plan-4  C30  0.020
 BVJ  plan-4  C31  0.020
 BVJ  plan-4  C32  0.020
 BVJ  plan-4  C35  0.020
 BVJ  plan-4  N36  0.020
 BVJ  plan-4  H59  0.020
 BVJ  plan-4  H58  0.020
 BVJ  plan-4  H56  0.020
 BVJ  plan-4  H57  0.020
 BVJ  plan-4  N37  0.020
 BVJ  plan-5  C20  0.020
 BVJ  plan-5  C21  0.020
 BVJ  plan-5  C22  0.020
 BVJ  plan-5  C23  0.020
 BVJ  plan-5  C24  0.020
 BVJ  plan-5  C27  0.020
 BVJ  plan-5  C25  0.020
 BVJ  plan-5  C26  0.020
 BVJ  plan-5  H52  0.020
 BVJ  plan-5  H55  0.020
 BVJ  plan-5  H53  0.020
 BVJ  plan-5  H54  0.020
 BVJ  plan-6  C13  0.020
 BVJ  plan-6  CL1  0.020
 BVJ  plan-6  C2   0.020
 BVJ  plan-6  C3   0.020
 BVJ  plan-6  C4   0.020
 BVJ  plan-6  C5   0.020
 BVJ  plan-6  C6   0.020
 BVJ  plan-6  C7   0.020
 BVJ  plan-6  N8   0.020
 BVJ  plan-6  H42  0.020
 BVJ  plan-6  H43  0.020
 BVJ  plan-6  F17  0.020
 BVJ  plan-7  C18  0.020
 BVJ  plan-7  C15  0.020
 BVJ  plan-7  C20  0.020
 BVJ  plan-7  C14  0.020
 BVJ  plan-7  O16  0.020
 BVJ  plan-7  N19  0.020
 BVJ  plan-8  C20  0.020
 BVJ  plan-8  C28  0.020
 BVJ  plan-8  O29  0.020
 BVJ  plan-8  C35  0.020
 BVJ  plan-8  N36  0.020
 BVJ  plan-8  H60  0.020
 BVJ  plan-9  C32  0.020
 BVJ  plan-9  C38  0.020
 BVJ  plan-9  H61  0.020
 BVJ  plan-9  N37  0.020

