# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:12:48 2022
#   Inital geometry file: a 211 line input string
#   Ligand name: 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc2n([C@@H](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
#
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
 1V7  1V7  "2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide"  ligand  87  48  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1V7
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
 1V7  C1   C   CH3   0  -0.512   6.5683   2.6700  -12.7299
 1V7  N1   N   N     0  -0.461   3.4294   6.3068   -8.0885
 1V7  O1   O   OH1   0  -0.606   0.0966  10.1898   -5.3275
 1V7  C2   C   CR6   0  -0.049   3.4985   3.9972  -10.9788
 1V7  O2   O   O2    0  -0.470  -4.8099   4.6140   -6.0796
 1V7  O3   O   O     0  -0.473  -3.6586   4.7089   -8.6754
 1V7  C16  C   C     0   0.535  -3.5109   5.5239   -7.7803
 1V7  C17  C   CH2   0  -0.295  -4.6366   5.8125   -6.7967
 1V7  C18  C   CR6   0   0.352  -5.7839   4.5197   -5.1463
 1V7  C27  C   CR16  0  -0.374  -6.6831   5.5567   -4.9174
 1V7  C26  C   CR16  0  -0.258  -7.6821   5.4247   -3.9617
 1V7  C25  C   CR16  0  -0.258  -7.7815   4.2553   -3.2346
 1V7  C24  C   CR16  0  -0.320  -6.8722   3.2287   -3.4672
 1V7  C19  C   CR6   0   0.087  -5.8518   3.3169   -4.4097
 1V7  C20  C   CT    0  -0.145  -4.8544   2.1699   -4.6067
 1V7  C23  C   CH3   0  -0.644  -3.4315   2.6321   -4.2558
 1V7  C22  C   CH3   0  -0.669  -5.1708   0.9834   -3.6881
 1V7  C21  C   CH3   0  -0.645  -4.9045   1.6321   -6.0453
 1V7  C15  C   CH2   0  -0.304  -1.1637   6.0832   -8.3130
 1V7  C14  C   CH1   0  -0.251  -0.0496   5.5520   -7.4039
 1V7  C28  C   CR6   0   0.183  -0.1964   4.1265   -6.9127
 1V7  C35  C   CR16  0  -0.309   0.4435   3.7748   -5.7377
 1V7  C34  C   CR16  0  -0.370   0.3938   2.4692   -5.2588
 1V7  C32  C   CR6   0   0.308  -0.3048   1.4942   -5.9512
 1V7  O5   O   O2    0  -0.461  -0.4276   0.2115   -5.5683
 1V7  C33  C   CH3   0  -0.439   0.1726  -0.1803   -4.3508
 1V7  C30  C   CR6   0   0.334  -0.9655   1.8422   -7.1461
 1V7  O4   O   O2    0  -0.465  -1.6265   0.8404   -7.7558
 1V7  C31  C   CH3   0  -0.447  -2.3351   1.1286   -8.9434
 1V7  C29  C   CR16  0  -0.457  -0.9084   3.1469   -7.6085
 1V7  N2   N   NR5   0  -0.552   1.2638   5.7578   -8.0136
 1V7  C5   C   CR56  0   0.356   1.8018   5.0575   -9.0673
 1V7  C4   C   CR16  0  -0.281   1.2689   4.1743  -10.0030
 1V7  C3   C   CR16  0  -0.287   2.1312   3.6662  -10.9535
 1V7  C7   C   CR5   0   0.449   2.2952   6.4871   -7.4744
 1V7  C8   C   CR6   0  -0.000   2.1526   7.3964   -6.3298
 1V7  C13  C   CR16  0  -0.296   3.0592   7.3010   -5.2763
 1V7  C12  C   CR16  0  -0.216   2.9650   8.1780   -4.2123
 1V7  C11  C   CR6   0  -0.238   1.9797   9.1553   -4.1952
 1V7  BR   BR  BR    0  -0.020   1.8874  10.3380   -2.7276
 1V7  C10  C   CR6   0   0.424   1.0680   9.2737   -5.2479
 1V7  C9   C   CR16  0  -0.368   1.1731   8.3791   -6.3118
 1V7  C6   C   CR56  0   0.149   3.1583   5.4149   -9.0921
 1V7  C36  C   CR16  0  -0.380   4.0176   4.8862  -10.0496
 1V7  C    C   C     0   0.517   4.3398   3.3952  -12.0577
 1V7  O    O   O     0  -0.486   3.8595   3.0736  -13.1374
 1V7  N    N   NH1   0  -0.635   5.6412   3.2274  -11.7738
 1V7  H1   H   HCH3  0   0.249   7.5679   2.7165  -12.3071
 1V7  H2   H   HCH3  0   0.235   6.3412   1.6283  -12.9630
 1V7  H3   H   HCH3  0   0.240   6.5636   3.2367  -13.6604
 1V7  H4   H   HOH1  0   0.476   0.0863  10.7876   -4.5697
 1V7  H5   H   HCH2  0   0.249  -4.4055   6.6467   -6.1257
 1V7  H6   H   HCH2  0   0.255  -5.5324   6.0801   -7.3679
 1V7  H7   H   HCR6  0   0.278  -6.6216   6.4800   -5.4776
 1V7  H8   H   HCR6  0   0.254  -8.3734   6.2411   -3.7972
 1V7  H9   H   HCR6  0   0.246  -8.5537   4.1315   -2.4868
 1V7  H10  H   HCR6  0   0.254  -6.9723   2.3276   -2.8797
 1V7  H11  H   HCH3  0   0.222  -3.3804   2.9734   -3.2199
 1V7  H12  H   HCH3  0   0.227  -2.7375   1.7957   -4.3630
 1V7  H13  H   HCH3  0   0.235  -3.0710   3.4359   -4.8938
 1V7  H14  H   HCH3  0   0.229  -5.1086   1.2458   -2.6306
 1V7  H15  H   HCH3  0   0.230  -6.1601   0.5646   -3.8799
 1V7  H16  H   HCH3  0   0.238  -4.4422   0.1921   -3.8698
 1V7  H17  H   HCH3  0   0.220  -4.2052   0.7999   -6.1509
 1V7  H18  H   HCH3  0   0.221  -5.9021   1.2567   -6.2814
 1V7  H19  H   HCH3  0   0.239  -4.6401   2.3788   -6.7893
 1V7  H20  H   HNH1  0   0.413  -2.3712   6.8783   -6.7969
 1V7  H21  H   HCH2  0   0.273  -1.3435   5.4496   -9.1785
 1V7  H22  H   HCH2  0   0.288  -0.8584   7.0601   -8.6945
 1V7  H23  H   HCH1  0   0.305  -0.0516   6.1893   -6.5181
 1V7  H24  H   HCR6  0   0.253   0.9969   4.5172   -5.1744
 1V7  H25  H   HCR6  0   0.282   0.9022   2.2332   -4.3339
 1V7  H26  H   HCH3  0   0.259  -0.0510  -1.2365   -4.2222
 1V7  H27  H   HCH3  0   0.229   1.2580  -0.0503   -4.3686
 1V7  H28  H   HCH3  0   0.228  -0.2344   0.3723   -3.4995
 1V7  H29  H   HCH3  0   0.259  -2.8109   0.2009   -9.2520
 1V7  H30  H   HCH3  0   0.230  -3.1074   1.8852   -8.7843
 1V7  H31  H   HCH3  0   0.230  -1.6707   1.4664   -9.7440
 1V7  H32  H   HCR6  0   0.287  -1.4385   3.4072   -8.5131
 1V7  H33  H   HCR6  0   0.268   0.2273   3.8902  -10.0148
 1V7  H34  H   HCR6  0   0.259   1.7423   2.9855  -11.6984
 1V7  H35  H   HCR6  0   0.267   3.8291   6.5420   -5.2816
 1V7  H36  H   HCR6  0   0.289   3.6631   8.0976   -3.3898
 1V7  H37  H   HCR6  0   0.290   0.4829   8.4933   -7.1395
 1V7  H38  H   HCR6  0   0.261   5.0558   5.1946  -10.0617
 1V7  H39  H   HNH1  0   0.407   5.9664   3.3657  -10.8320
 1V7  N3   N   NH1   0  -0.625  -2.3864   6.2221   -7.5631

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
 1V7  O    C    double    1.225  0.020  1.225
 1V7  C1   N    single    1.444  0.020  1.444
 1V7  C    N    single    1.342  0.020  1.342
 1V7  C    C2   single    1.495  0.020  1.495
 1V7  C2   C3   aromatic  1.407  0.020  1.407
 1V7  C2   C36  aromatic  1.387  0.020  1.387
 1V7  C3   C4   aromatic  1.380  0.020  1.380
 1V7  C36  C6   aromatic  1.391  0.020  1.391
 1V7  C4   C5   aromatic  1.393  0.020  1.393
 1V7  C6   C5   aromatic  1.403  0.020  1.403
 1V7  C6   N1   aromatic  1.370  0.020  1.370
 1V7  C5   N2   aromatic  1.375  0.020  1.375
 1V7  O3   C16  double    1.219  0.020  1.219
 1V7  C15  N3   single    1.441  0.020  1.441
 1V7  C15  C14  single    1.533  0.020  1.533
 1V7  N1   C7   aromatic  1.302  0.020  1.302
 1V7  C31  O4   single    1.413  0.020  1.413
 1V7  C16  N3   single    1.341  0.020  1.341
 1V7  C16  C17  single    1.523  0.020  1.523
 1V7  N2   C7   aromatic  1.373  0.020  1.373
 1V7  N2   C14  single    1.463  0.020  1.463
 1V7  C7   C8   single    1.469  0.020  1.469
 1V7  C14  C28  single    1.515  0.020  1.515
 1V7  C17  O2   single    1.407  0.020  1.407
 1V7  C29  C28  aromatic  1.397  0.020  1.397
 1V7  C29  C30  aromatic  1.385  0.020  1.385
 1V7  O4   C30  single    1.346  0.020  1.346
 1V7  C28  C35  aromatic  1.383  0.020  1.383
 1V7  C30  C32  aromatic  1.409  0.020  1.409
 1V7  O2   C18  single    1.352  0.020  1.352
 1V7  C8   C9   aromatic  1.388  0.020  1.388
 1V7  C8   C13  aromatic  1.393  0.020  1.393
 1V7  C27  C18  aromatic  1.392  0.020  1.392
 1V7  C27  C26  aromatic  1.389  0.020  1.389
 1V7  C35  C34  aromatic  1.392  0.020  1.392
 1V7  C9   C10  aromatic  1.394  0.020  1.394
 1V7  C32  C34  aromatic  1.385  0.020  1.385
 1V7  C32  O5   single    1.344  0.020  1.344
 1V7  C18  C19  aromatic  1.412  0.020  1.412
 1V7  O5   C33  single    1.413  0.020  1.413
 1V7  C21  C20  single    1.537  0.020  1.537
 1V7  C26  C25  aromatic  1.381  0.020  1.381
 1V7  C13  C12  aromatic  1.382  0.020  1.382
 1V7  C10  O1   single    1.338  0.020  1.338
 1V7  C10  C11  aromatic  1.398  0.020  1.398
 1V7  C19  C20  single    1.533  0.020  1.533
 1V7  C19  C24  aromatic  1.392  0.020  1.392
 1V7  C23  C20  single    1.537  0.020  1.537
 1V7  C20  C22  single    1.534  0.020  1.534
 1V7  C12  C11  aromatic  1.388  0.020  1.388
 1V7  C25  C24  aromatic  1.391  0.020  1.391
 1V7  C11  BR   single    1.887  0.020  1.887
 1V7  C1   H1   single    0.970  0.020  1.090
 1V7  C1   H2   single    0.970  0.020  1.090
 1V7  C1   H3   single    0.970  0.020  1.090
 1V7  O1   H4   single    0.850  0.020  0.980
 1V7  C17  H5   single    0.970  0.020  1.090
 1V7  C17  H6   single    0.970  0.020  1.090
 1V7  C27  H7   single    0.930  0.020  1.080
 1V7  C26  H8   single    0.930  0.020  1.080
 1V7  C25  H9   single    0.930  0.020  1.080
 1V7  C24  H10  single    0.930  0.020  1.080
 1V7  C23  H11  single    0.970  0.020  1.090
 1V7  C23  H12  single    0.970  0.020  1.090
 1V7  C23  H13  single    0.970  0.020  1.090
 1V7  C22  H14  single    0.970  0.020  1.090
 1V7  C22  H15  single    0.970  0.020  1.090
 1V7  C22  H16  single    0.970  0.020  1.090
 1V7  C21  H17  single    0.970  0.020  1.090
 1V7  C21  H18  single    0.970  0.020  1.090
 1V7  C21  H19  single    0.970  0.020  1.090
 1V7  N3   H20  single    0.860  0.020  1.020
 1V7  C15  H21  single    0.970  0.020  1.090
 1V7  C15  H22  single    0.970  0.020  1.090
 1V7  C14  H23  single    0.970  0.020  1.090
 1V7  C35  H24  single    0.930  0.020  1.080
 1V7  C34  H25  single    0.930  0.020  1.080
 1V7  C33  H26  single    0.970  0.020  1.090
 1V7  C33  H27  single    0.970  0.020  1.090
 1V7  C33  H28  single    0.970  0.020  1.090
 1V7  C31  H29  single    0.970  0.020  1.090
 1V7  C31  H30  single    0.970  0.020  1.090
 1V7  C31  H31  single    0.970  0.020  1.090
 1V7  C29  H32  single    0.930  0.020  1.080
 1V7  C4   H33  single    0.930  0.020  1.080
 1V7  C3   H34  single    0.930  0.020  1.080
 1V7  C13  H35  single    0.930  0.020  1.080
 1V7  C12  H36  single    0.930  0.020  1.080
 1V7  C9   H37  single    0.930  0.020  1.080
 1V7  C36  H38  single    0.930  0.020  1.080
 1V7  N    H39  single    0.860  0.020  1.020

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
 1V7  H3   C1   H2   108.25  3.000
 1V7  H3   C1   H1   108.31  3.000
 1V7  H2   C1   H1   108.39  3.000
 1V7  H3   C1   N    111.22  3.000
 1V7  H2   C1   N    112.11  3.000
 1V7  H1   C1   N    108.46  3.000
 1V7  C6   N1   C7   105.26  3.000
 1V7  H4   O1   C10  112.65  3.000
 1V7  C    C2   C36  122.08  3.000
 1V7  C36  C2   C3   120.17  3.000
 1V7  C    C2   C3   117.72  3.000
 1V7  C18  O2   C17  119.99  3.000
 1V7  N3   C16  C17  114.61  3.000
 1V7  C17  C16  O3   120.75  3.000
 1V7  N3   C16  O3   124.63  3.000
 1V7  H6   C17  H5   107.81  3.000
 1V7  H6   C17  C16  108.30  3.000
 1V7  H5   C17  C16  112.60  3.000
 1V7  H6   C17  O2   111.90  3.000
 1V7  H5   C17  O2   111.25  3.000
 1V7  C16  C17  O2   105.00  3.000
 1V7  C19  C18  C27  121.19  3.000
 1V7  C19  C18  O2   117.01  3.000
 1V7  C27  C18  O2   121.80  3.000
 1V7  H7   C27  C26  118.58  3.000
 1V7  H7   C27  C18  120.94  3.000
 1V7  C26  C27  C18  120.47  3.000
 1V7  H8   C26  C25  120.85  3.000
 1V7  H8   C26  C27  119.49  3.000
 1V7  C25  C26  C27  119.65  3.000
 1V7  H9   C25  C24  119.85  3.000
 1V7  H9   C25  C26  120.81  3.000
 1V7  C24  C25  C26  119.34  3.000
 1V7  H10  C24  C19  119.28  3.000
 1V7  H10  C24  C25  117.65  3.000
 1V7  C19  C24  C25  123.07  3.000
 1V7  C20  C19  C24  121.11  3.000
 1V7  C24  C19  C18  116.26  3.000
 1V7  C20  C19  C18  122.62  3.000
 1V7  C21  C20  C22  106.45  3.000
 1V7  C22  C20  C23  106.68  3.000
 1V7  C21  C20  C23  110.44  3.000
 1V7  C22  C20  C19  111.58  3.000
 1V7  C23  C20  C19  110.38  3.000
 1V7  C21  C20  C19  111.16  3.000
 1V7  H13  C23  H12  107.32  3.000
 1V7  H13  C23  H11  108.06  3.000
 1V7  H12  C23  H11  107.63  3.000
 1V7  H13  C23  C20  113.28  3.000
 1V7  H12  C23  C20  109.62  3.000
 1V7  H11  C23  C20  110.73  3.000
 1V7  H16  C22  H15  107.33  3.000
 1V7  H16  C22  H14  107.32  3.000
 1V7  H15  C22  H14  108.32  3.000
 1V7  H16  C22  C20  108.88  3.000
 1V7  H15  C22  C20  112.25  3.000
 1V7  H14  C22  C20  112.50  3.000
 1V7  H19  C21  H18  108.08  3.000
 1V7  H19  C21  H17  107.56  3.000
 1V7  H18  C21  H17  107.58  3.000
 1V7  H19  C21  C20  113.11  3.000
 1V7  H18  C21  C20  110.65  3.000
 1V7  H17  C21  C20  109.66  3.000
 1V7  H22  C15  H21  106.81  3.000
 1V7  H22  C15  C14  108.30  3.000
 1V7  H21  C15  C14  112.97  3.000
 1V7  H22  C15  N3   109.43  3.000
 1V7  H21  C15  N3   109.26  3.000
 1V7  C14  C15  N3   109.96  3.000
 1V7  H23  C14  N2   104.94  3.000
 1V7  H23  C14  C28  106.63  3.000
 1V7  N2   C14  C28  110.77  3.000
 1V7  H23  C14  C15  106.12  3.000
 1V7  C28  C14  C15  116.61  3.000
 1V7  N2   C14  C15  110.90  3.000
 1V7  C29  C28  C35  118.73  3.000
 1V7  C35  C28  C14  118.02  3.000
 1V7  C29  C28  C14  123.22  3.000
 1V7  H24  C35  C34  118.82  3.000
 1V7  H24  C35  C28  120.23  3.000
 1V7  C34  C35  C28  120.95  3.000
 1V7  H25  C34  C32  120.74  3.000
 1V7  H25  C34  C35  118.83  3.000
 1V7  C32  C34  C35  120.43  3.000
 1V7  C30  C32  O5   115.74  3.000
 1V7  O5   C32  C34  125.13  3.000
 1V7  C30  C32  C34  119.12  3.000
 1V7  C33  O5   C32  118.11  3.000
 1V7  H28  C33  H27  108.79  3.000
 1V7  H28  C33  H26  108.80  3.000
 1V7  H27  C33  H26  108.76  3.000
 1V7  H28  C33  O5   111.88  3.000
 1V7  H27  C33  O5   112.01  3.000
 1V7  H26  C33  O5   106.49  3.000
 1V7  C29  C30  O4   124.74  3.000
 1V7  O4   C30  C32  115.50  3.000
 1V7  C29  C30  C32  119.76  3.000
 1V7  C31  O4   C30  118.38  3.000
 1V7  H31  C31  H30  108.79  3.000
 1V7  H31  C31  H29  108.76  3.000
 1V7  H30  C31  H29  108.83  3.000
 1V7  H31  C31  O4   111.94  3.000
 1V7  H30  C31  O4   111.92  3.000
 1V7  H29  C31  O4   106.50  3.000
 1V7  H32  C29  C30  119.09  3.000
 1V7  H32  C29  C28  119.89  3.000
 1V7  C30  C29  C28  121.01  3.000
 1V7  C7   N2   C5   106.11  3.000
 1V7  C7   N2   C14  125.83  3.000
 1V7  C5   N2   C14  126.82  3.000
 1V7  C6   C5   C4   121.31  3.000
 1V7  C6   C5   N2   105.20  3.000
 1V7  C4   C5   N2   133.49  3.000
 1V7  H33  C4   C3   119.89  3.000
 1V7  H33  C4   C5   122.91  3.000
 1V7  C3   C4   C5   117.19  3.000
 1V7  H34  C3   C4   118.77  3.000
 1V7  H34  C3   C2   119.02  3.000
 1V7  C4   C3   C2   122.20  3.000
 1V7  C8   C7   N2   124.18  3.000
 1V7  C8   C7   N1   122.53  3.000
 1V7  N2   C7   N1   113.29  3.000
 1V7  C9   C8   C13  119.88  3.000
 1V7  C13  C8   C7   118.93  3.000
 1V7  C9   C8   C7   121.14  3.000
 1V7  H35  C13  C12  119.86  3.000
 1V7  H35  C13  C8   120.52  3.000
 1V7  C12  C13  C8   119.62  3.000
 1V7  H36  C12  C11  120.07  3.000
 1V7  H36  C12  C13  119.61  3.000
 1V7  C11  C12  C13  120.31  3.000
 1V7  C10  C11  BR   120.05  3.000
 1V7  BR   C11  C12  119.05  3.000
 1V7  C10  C11  C12  120.90  3.000
 1V7  C9   C10  C11  118.12  3.000
 1V7  C11  C10  O1   125.21  3.000
 1V7  C9   C10  O1   116.67  3.000
 1V7  H37  C9   C10  117.85  3.000
 1V7  H37  C9   C8   120.95  3.000
 1V7  C10  C9   C8   121.17  3.000
 1V7  C36  C6   C5   120.84  3.000
 1V7  C5   C6   N1   110.14  3.000
 1V7  C36  C6   N1   129.02  3.000
 1V7  H38  C36  C6   119.45  3.000
 1V7  H38  C36  C2   122.27  3.000
 1V7  C6   C36  C2   118.27  3.000
 1V7  N    C    O    122.26  3.000
 1V7  N    C    C2   116.32  3.000
 1V7  O    C    C2   121.42  3.000
 1V7  H39  N    C    119.61  3.000
 1V7  H39  N    C1   117.74  3.000
 1V7  C    N    C1   122.06  3.000
 1V7  H20  N3   C15  116.43  3.000
 1V7  H20  N3   C16  118.31  3.000
 1V7  C15  N3   C16  125.23  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
 1V7  CONST_01   C2   C36  C6   N1    180.00   0.0  0
 1V7  CONST_02   C4   C5   C6   N1    180.00   0.0  0
 1V7  CONST_03   N2   C5   C6   N1      0.00   0.0  0
 1V7  CONST_04   C5   N2   C7   N1      0.00   0.0  0
 1V7  CONST_07   C5   C4   C3   C2      0.00   0.0  0
 1V7  CONST_08   C5   C6   C36  C2      0.00   0.0  0
 1V7  CONST_09   C25  C26  C27  C18     0.00   0.0  0
 1V7  CONST_10   C25  C24  C19  C18     0.00   0.0  0
 1V7  CONST_11   C24  C19  C18  C27     0.00   0.0  0
 1V7  CONST_12   C24  C25  C26  C27     0.00   0.0  0
 1V7  CONST_13   C19  C18  C27  C26     0.00   0.0  0
 1V7  CONST_14   C19  C24  C25  C26     0.00   0.0  0
 1V7  CONST_15   C32  C30  C29  C28     0.00   0.0  0
 1V7  CONST_16   C32  C34  C35  C28     0.00   0.0  0
 1V7  CONST_17   C30  C29  C28  C35     0.00   0.0  0
 1V7  CONST_18   C30  C32  C34  C35     0.00   0.0  0
 1V7  CONST_19   C29  C28  C35  C34     0.00   0.0  0
 1V7  CONST_20   C29  C30  C32  C34     0.00   0.0  0
 1V7  CONST_21   C3   C4   C5   N2    180.00   0.0  0
 1V7  CONST_22   C36  C6   C5   N2    180.00   0.0  0
 1V7  CONST_23   C6   N1   C7   N2      0.00   0.0  0
 1V7  CONST_26   C7   N1   C6   C5      0.00   0.0  0
 1V7  CONST_27   C8   C7   N2   C5    180.00   0.0  0
 1V7  CONST_28   C36  C2   C3   C4      0.00   0.0  0
 1V7  CONST_29   C36  C6   C5   C4      0.00   0.0  0
 1V7  CONST_30   C7   N2   C5   C4    180.00   0.0  0
 1V7  CONST_31   C6   C36  C2   C3      0.00   0.0  0
 1V7  CONST_32   C6   C5   C4   C3      0.00   0.0  0
 1V7  CONST_33   C36  C6   N1   C7    180.00   0.0  0
 1V7  CONST_34   C6   C5   N2   C7      0.00   0.0  0
 1V7  CONST_35   C10  C9   C8   C7    180.00   0.0  0
 1V7  CONST_36   C12  C13  C8   C7    180.00   0.0  0
 1V7  CONST_37   C6   N1   C7   C8    180.00   0.0  0
 1V7  CONST_38   C11  C10  C9   C8      0.00   0.0  0
 1V7  CONST_39   C11  C12  C13  C8      0.00   0.0  0
 1V7  CONST_40   C10  C9   C8   C13     0.00   0.0  0
 1V7  CONST_41   C10  C11  C12  C13     0.00   0.0  0
 1V7  CONST_42   C9   C8   C13  C12     0.00   0.0  0
 1V7  CONST_43   C9   C10  C11  C12     0.00   0.0  0
 1V7  CONST_44   C14  N2   C7   N1    180.00   0.0  0
 1V7  CONST_45   C8   C9   C10  O1    180.00   0.0  0
 1V7  CONST_46   C12  C11  C10  O1    180.00   0.0  0
 1V7  CONST_47   C26  C27  C18  O2    180.00   0.0  0
 1V7  CONST_48   C24  C19  C18  O2    180.00   0.0  0
 1V7  CONST_49   C20  C19  C18  C27   180.00   0.0  0
 1V7  CONST_50   C20  C19  C24  C25   180.00   0.0  0
 1V7  CONST_51   C4   C5   N2   C14     0.00   0.0  0
 1V7  CONST_52   C6   C5   N2   C14   180.00   0.0  0
 1V7  CONST_53   C8   C7   N2   C14     0.00   0.0  0
 1V7  CONST_54   C30  C29  C28  C14   180.00   0.0  0
 1V7  CONST_55   C34  C35  C28  C14   180.00   0.0  0
 1V7  CONST_56   O4   C30  C29  C28   180.00   0.0  0
 1V7  CONST_57   O5   C32  C34  C35   180.00   0.0  0
 1V7  CONST_58   O4   C30  C32  C34   180.00   0.0  0
 1V7  CONST_59   C29  C30  C32  O5    180.00   0.0  0
 1V7  CONST_60   C    C2   C3   C4    180.00   0.0  0
 1V7  CONST_61   BR   C11  C12  C13   180.00   0.0  0
 1V7  CONST_62   C9   C10  C11  BR    180.00   0.0  0
 1V7  CONST_63   C    C2   C36  C6    180.00   0.0  0
 1V7  CONST_64   H38  C36  C6   N1      0.00   0.0  0
 1V7  CONST_65   H33  C4   C3   C2    180.00   0.0  0
 1V7  CONST_66   H8   C26  C27  C18   180.00   0.0  0
 1V7  CONST_67   H10  C24  C19  C18   180.00   0.0  0
 1V7  CONST_68   H9   C25  C26  C27   180.00   0.0  0
 1V7  CONST_69   H10  C24  C25  C26   180.00   0.0  0
 1V7  CONST_70   H7   C27  C26  C25   180.00   0.0  0
 1V7  CONST_71   H8   C26  C25  C24   180.00   0.0  0
 1V7  CONST_72   H7   C27  C18  C19   180.00   0.0  0
 1V7  CONST_73   H9   C25  C24  C19   180.00   0.0  0
 1V7  CONST_74   H25  C34  C35  C28   180.00   0.0  0
 1V7  CONST_75   H32  C29  C28  C35   180.00   0.0  0
 1V7  CONST_76   H32  C29  C30  C32   180.00   0.0  0
 1V7  CONST_77   H24  C35  C34  C32   180.00   0.0  0
 1V7  CONST_78   H25  C34  C32  C30   180.00   0.0  0
 1V7  CONST_79   H24  C35  C28  C29   180.00   0.0  0
 1V7  CONST_80   H33  C4   C5   N2      0.00   0.0  0
 1V7  CONST_81   H34  C3   C4   C5    180.00   0.0  0
 1V7  CONST_82   H38  C36  C6   C5    180.00   0.0  0
 1V7  CONST_83   H38  C36  C2   C3    180.00   0.0  0
 1V7  CONST_84   H37  C9   C8   C7      0.00   0.0  0
 1V7  CONST_85   H35  C13  C8   C7      0.00   0.0  0
 1V7  CONST_86   H36  C12  C13  C8    180.00   0.0  0
 1V7  CONST_87   H37  C9   C8   C13   180.00   0.0  0
 1V7  CONST_88   H37  C9   C10  C11   180.00   0.0  0
 1V7  CONST_89   H35  C13  C12  C11   180.00   0.0  0
 1V7  CONST_90   H36  C12  C11  C10   180.00   0.0  0
 1V7  CONST_91   H35  C13  C8   C9    180.00   0.0  0
 1V7  CONST_92   H33  C4   C5   C6    180.00   0.0  0
 1V7  CONST_93   H34  C3   C2   C36   180.00   0.0  0
 1V7  CONST_94   C2   C    N    C1    180.00   0.0  0
 1V7  CONST_95   H39  N    C    C2      0.00   0.0  0
 1V7  CONST_96   O    C    N    C1      0.00   0.0  0
 1V7  CONST_97   C15  N3   C16  O3      0.00   0.0  0
 1V7  CONST_98   C15  N3   C16  C17   180.00   0.0  0
 1V7  CONST_99   H20  N3   C16  O3    180.00   0.0  0
 1V7  CONST_100  H20  N3   C16  C17     0.00   0.0  0
 1V7  CONST_101  H39  N    C    O     180.00   0.0  0
 1V7  Var_01     C27  C18  O2   C17     3.68  30.0  2
 1V7  Var_02     C19  C18  O2   C17  -176.38  30.0  2
 1V7  Var_03     C21  C20  C19  C18   -60.79  30.0  2
 1V7  Var_04     C23  C20  C19  C18    62.11  30.0  2
 1V7  Var_05     C22  C20  C19  C18  -179.46  30.0  2
 1V7  Var_06     C21  C20  C19  C24   120.17  30.0  2
 1V7  Var_07     C23  C20  C19  C24  -116.92  30.0  2
 1V7  Var_08     C22  C20  C19  C24     1.51  30.0  2
 1V7  Var_09     C33  O5   C32  C34     1.51  30.0  2
 1V7  Var_10     C31  O4   C30  C32   178.63  30.0  2
 1V7  Var_11     C30  C32  O5   C33  -177.65  30.0  2
 1V7  Var_12     C29  C30  O4   C31    -1.02  30.0  2
 1V7  Var_13     O    C    C2   C3     27.57  30.0  2
 1V7  Var_14     N    C    C2   C3   -152.31  30.0  2
 1V7  Var_15     O    C    C2   C36  -150.44  30.0  2
 1V7  Var_16     N    C    C2   C36    29.68  30.0  2
 1V7  Var_17     C18  O2   C17  C16  -177.54  30.0  3
 1V7  Var_18     H5   C17  O2   C18    60.39  30.0  1
 1V7  Var_19     H6   C17  O2   C18   -60.28  30.0  1
 1V7  Var_20     H17  C21  C20  C19  -178.48  30.0  3
 1V7  Var_21     H18  C21  C20  C19   -59.96  30.0  3
 1V7  Var_22     H19  C21  C20  C19    61.47  30.0  3
 1V7  Var_23     H11  C23  C20  C19    59.22  30.0  3
 1V7  Var_24     H12  C23  C20  C19   177.81  30.0  3
 1V7  Var_25     H13  C23  C20  C19   -62.36  30.0  3
 1V7  Var_26     H14  C22  C20  C19   -61.64  30.0  3
 1V7  Var_27     H15  C22  C20  C19    60.83  30.0  3
 1V7  Var_28     H16  C22  C20  C19   179.53  30.0  3
 1V7  Var_29     H26  C33  O5   C32   179.34  30.0  3
 1V7  Var_30     H27  C33  O5   C32   -61.88  30.0  3
 1V7  Var_31     H28  C33  O5   C32    60.58  30.0  3
 1V7  Var_32     H29  C31  O4   C30  -178.55  30.0  3
 1V7  Var_33     H30  C31  O4   C30   -59.72  30.0  3
 1V7  Var_34     H31  C31  O4   C30    62.71  30.0  3
 1V7  Var_35     O3   C16  C17  O2     65.64  30.0  2
 1V7  Var_36     N3   C16  C17  O2   -113.93  30.0  2
 1V7  Var_37     C14  C15  N3   C16  -115.29  30.0  2
 1V7  Var_38     H5   C17  C16  O3   -173.16  30.0  3
 1V7  Var_39     H6   C17  C16  O3    -54.05  30.0  3
 1V7  Var_40     H21  C15  N3   C16     9.23  30.0  2
 1V7  Var_41     H22  C15  N3   C16   125.86  30.0  2
 1V7  Var_42     H17  C21  C20  C23    58.65  30.0  3
 1V7  Var_43     H18  C21  C20  C23   177.17  30.0  3
 1V7  Var_44     H19  C21  C20  C23   -61.40  30.0  3
 1V7  Var_45     H14  C22  C20  C23    58.98  30.0  3
 1V7  Var_46     H15  C22  C20  C23  -178.55  30.0  3
 1V7  Var_47     H16  C22  C20  C23   -59.85  30.0  3
 1V7  Var_48     H17  C21  C20  C22   -56.78  30.0  3
 1V7  Var_49     H18  C21  C20  C22    61.74  30.0  3
 1V7  Var_50     H19  C21  C20  C22  -176.82  30.0  3
 1V7  Var_51     H11  C23  C20  C22   -62.17  30.0  3
 1V7  Var_52     H12  C23  C20  C22    56.43  30.0  3
 1V7  Var_53     H13  C23  C20  C22   176.26  30.0  3
 1V7  Var_54     H11  C23  C20  C21  -177.45  30.0  3
 1V7  Var_55     H12  C23  C20  C21   -58.86  30.0  3
 1V7  Var_56     H13  C23  C20  C21    60.97  30.0  3
 1V7  Var_57     H14  C22  C20  C21   176.92  30.0  3
 1V7  Var_58     H15  C22  C20  C21   -60.61  30.0  3
 1V7  Var_59     H16  C22  C20  C21    58.09  30.0  3
 1V7  Var_60     H5   C17  C16  N3      7.26  30.0  3
 1V7  Var_61     H6   C17  C16  N3    126.38  30.0  3
 1V7  Var_62     H20  N3   C15  C14    62.56  30.0  3
 1V7  Var_63     H1   C1   N    C     174.99  30.0  3
 1V7  Var_64     H2   C1   N    C     -65.36  30.0  3
 1V7  Var_65     H3   C1   N    C      55.99  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
 1V7  chir_01  C14  C15  N2  C28  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
 1V7  plan-1  O2   0.020
 1V7  plan-1  C18  0.020
 1V7  plan-1  C27  0.020
 1V7  plan-1  C26  0.020
 1V7  plan-1  C25  0.020
 1V7  plan-1  C24  0.020
 1V7  plan-1  C19  0.020
 1V7  plan-1  C20  0.020
 1V7  plan-1  H7   0.020
 1V7  plan-1  H8   0.020
 1V7  plan-1  H9   0.020
 1V7  plan-1  H10  0.020
 1V7  plan-2  C14  0.020
 1V7  plan-2  C28  0.020
 1V7  plan-2  C35  0.020
 1V7  plan-2  C34  0.020
 1V7  plan-2  C32  0.020
 1V7  plan-2  O5   0.020
 1V7  plan-2  C30  0.020
 1V7  plan-2  O4   0.020
 1V7  plan-2  C29  0.020
 1V7  plan-2  H24  0.020
 1V7  plan-2  H25  0.020
 1V7  plan-2  H32  0.020
 1V7  plan-3  O1   0.020
 1V7  plan-3  C7   0.020
 1V7  plan-3  C8   0.020
 1V7  plan-3  C13  0.020
 1V7  plan-3  C12  0.020
 1V7  plan-3  C11  0.020
 1V7  plan-3  BR   0.020
 1V7  plan-3  C10  0.020
 1V7  plan-3  C9   0.020
 1V7  plan-3  H35  0.020
 1V7  plan-3  H36  0.020
 1V7  plan-3  H37  0.020
 1V7  plan-4  N1   0.020
 1V7  plan-4  C2   0.020
 1V7  plan-4  C14  0.020
 1V7  plan-4  N2   0.020
 1V7  plan-4  C5   0.020
 1V7  plan-4  C4   0.020
 1V7  plan-4  C3   0.020
 1V7  plan-4  C7   0.020
 1V7  plan-4  C8   0.020
 1V7  plan-4  C6   0.020
 1V7  plan-4  C36  0.020
 1V7  plan-4  C    0.020
 1V7  plan-4  H33  0.020
 1V7  plan-4  H34  0.020
 1V7  plan-4  H38  0.020
 1V7  plan-5  O3   0.020
 1V7  plan-5  C16  0.020
 1V7  plan-5  C17  0.020
 1V7  plan-5  C15  0.020
 1V7  plan-5  H20  0.020
 1V7  plan-5  N3   0.020
 1V7  plan-6  C1   0.020
 1V7  plan-6  C2   0.020
 1V7  plan-6  C    0.020
 1V7  plan-6  O    0.020
 1V7  plan-6  N    0.020
 1V7  plan-6  H39  0.020

