# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:32:25 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2Nc5ccccc5
#
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
 6WV  6WV  (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol  ligand  55  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6WV
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
 6WV  C01  C  CH3   0  -0.703  -0.7803  -0.2760   1.8585
 6WV  C02  C  CT    0  -0.081  -0.8936  -0.1283   0.3364
 6WV  C03  C  CH2   0  -0.402  -0.3694  -1.3813  -0.3542
 6WV  C04  C  CH2   0  -0.453   1.1450  -1.5271  -0.1775
 6WV  C05  C  CR16  0  -0.260   1.9145  -0.2688  -0.6016
 6WV  C06  C  CR66  0   0.100   3.4181  -0.3825  -0.4245
 6WV  C07  C  CR16  0  -0.315   4.0731  -1.6072  -0.5522
 6WV  C08  C  CR16  0  -0.386   5.4472  -1.7329  -0.4260
 6WV  C09  C  CR6   0   0.346   6.2161  -0.6037  -0.1654
 6WV  O01  O  OH1   0  -0.639   7.5597  -0.6480  -0.0289
 6WV  C10  C  CR16  0  -0.383   5.5853   0.6265  -0.0405
 6WV  C11  C  CR66  0   0.073   4.2044   0.7489  -0.1676
 6WV  C12  C  C     0  -0.507   3.5971   2.1188   0.0098
 6WV  C13  C  C     0  -0.429   2.1458   2.2032  -0.4344
 6WV  C14  C  CR16  0  -0.241   1.3687   0.9997   0.0762
 6WV  C15  C  CH1   0  -0.181  -0.1208   1.0852  -0.1974
 6WV  C16  C  CH2   0  -0.449  -0.9156   2.2903   0.3111
 6WV  C17  C  CH2   0  -0.449  -2.3797   1.7921   0.3333
 6WV  C18  C  CH1   0  -0.042  -2.3183   0.2922  -0.0548
 6WV  N01  N  NH1   0  -0.711  -3.3503  -0.5509   0.4924
 6WV  C19  C  CR6   0   0.374  -4.6638  -0.4735   0.0926
 6WV  C20  C  CR16  0  -0.359  -5.6563  -1.0905   0.8729
 6WV  C21  C  CR16  0  -0.243  -6.9830  -1.0751   0.4827
 6WV  C22  C  CR16  0  -0.300  -7.3733  -0.4474  -0.6960
 6WV  C23  C  CR16  0  -0.245  -6.4003   0.1683  -1.4703
 6WV  C24  C  CR16  0  -0.350  -5.0653   0.1657  -1.0890
 6WV  H01  H  HCH3  0   0.232  -1.3375  -1.1499   2.2044
 6WV  H03  H  HCH3  0   0.248   0.2475  -0.4268   2.1844
 6WV  H02  H  HCH3  0   0.240  -1.1595   0.5930   2.3985
 6WV  H05  H  HCH2  0   0.227  -0.8730  -2.2771   0.0213
 6WV  H04  H  HCH2  0   0.216  -0.6003  -1.3185  -1.4241
 6WV  H06  H  HCH2  0   0.222   1.3895  -1.7725   0.8602
 6WV  H07  H  HCH2  0   0.238   1.4722  -2.3831  -0.7715
 6WV  H08  H  HCR6  0   0.226   1.7232  -0.1334  -1.6777
 6WV  H09  H  HCR6  0   0.245   3.5050  -2.5040  -0.7617
 6WV  H10  H  HCR6  0   0.263   5.9129  -2.7067  -0.5317
 6WV  H11  H  HOH1  0   0.471   7.8740  -1.5518  -0.1417
 6WV  H12  H  HCR6  0   0.248   6.1824   1.5101   0.1588
 6WV  H14  H  H     0   0.243   3.6616   2.3869   1.0699
 6WV  H13  H  H     0   0.247   4.2030   2.8582  -0.5196
 6WV  H15  H  H     0   0.240   1.7096   3.1346  -0.0660
 6WV  H16  H  H     0   0.216   2.0801   2.2383  -1.5277
 6WV  H17  H  HCR6  0   0.218   1.5340   0.9292   1.1598
 6WV  H18  H  HCH1  0   0.213  -0.2349   1.0635  -1.2923
 6WV  H20  H  HCH2  0   0.223  -0.5850   2.5816   1.3112
 6WV  H19  H  HCH2  0   0.233  -0.7865   3.1633  -0.3297
 6WV  H21  H  HCH2  0   0.228  -2.8196   1.9042   1.3267
 6WV  H22  H  HCH2  0   0.236  -3.0156   2.3514  -0.3542
 6WV  H23  H  HCH1  0   0.237  -2.3746   0.2118  -1.1455
 6WV  H24  H  HNH1  0   0.377  -3.2374  -0.7778   1.4684
 6WV  H25  H  HCR6  0   0.251  -5.3731  -1.5861   1.7949
 6WV  H26  H  HCR6  0   0.248  -7.7214  -1.5595   1.1098
 6WV  H27  H  HCR6  0   0.243  -8.4116  -0.4353  -0.9993
 6WV  H28  H  HCR6  0   0.248  -6.6789   0.6690  -2.3893
 6WV  H29  H  HCR6  0   0.258  -4.3422   0.6692  -1.7171

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
 6WV  O01  C09  single    1.351  0.020  1.351
 6WV  C08  C09  aromatic  1.391  0.020  1.391
 6WV  C08  C07  aromatic  1.386  0.020  1.386
 6WV  C09  C10  aromatic  1.388  0.020  1.388
 6WV  C07  C06  aromatic  1.395  0.020  1.395
 6WV  C10  C11  aromatic  1.392  0.020  1.392
 6WV  C06  C11  aromatic  1.402  0.020  1.402
 6WV  C06  C05  single    1.518  0.020  1.518
 6WV  C11  C12  single    1.509  0.020  1.509
 6WV  C12  C13  single    1.520  0.020  1.520
 6WV  C05  C04  single    1.535  0.020  1.535
 6WV  C05  C14  single    1.538  0.020  1.538
 6WV  C04  C03  single    1.532  0.020  1.532
 6WV  C13  C14  single    1.521  0.020  1.521
 6WV  C03  C02  single    1.524  0.020  1.524
 6WV  C14  C15  single    1.517  0.020  1.517
 6WV  C15  C02  single    1.535  0.020  1.535
 6WV  C15  C16  single    1.531  0.020  1.531
 6WV  C02  C01  single    1.533  0.020  1.533
 6WV  C02  C18  single    1.536  0.020  1.536
 6WV  C18  N01  single    1.441  0.020  1.441
 6WV  C18  C17  single    1.551  0.020  1.551
 6WV  C16  C17  single    1.547  0.020  1.547
 6WV  N01  C19  single    1.375  0.020  1.375
 6WV  C19  C20  aromatic  1.405  0.020  1.405
 6WV  C19  C24  aromatic  1.402  0.020  1.402
 6WV  C20  C21  aromatic  1.383  0.020  1.383
 6WV  C24  C23  aromatic  1.388  0.020  1.388
 6WV  C21  C22  aromatic  1.391  0.020  1.391
 6WV  C23  C22  aromatic  1.388  0.020  1.388
 6WV  C01  H01  single    0.970  0.020  1.090
 6WV  C01  H03  single    0.970  0.020  1.090
 6WV  C01  H02  single    0.970  0.020  1.090
 6WV  C03  H05  single    0.970  0.020  1.090
 6WV  C03  H04  single    0.970  0.020  1.090
 6WV  C04  H06  single    0.970  0.020  1.090
 6WV  C04  H07  single    0.970  0.020  1.090
 6WV  C05  H08  single    0.970  0.020  1.090
 6WV  C07  H09  single    0.930  0.020  1.080
 6WV  C08  H10  single    0.930  0.020  1.080
 6WV  O01  H11  single    0.850  0.020  0.980
 6WV  C10  H12  single    0.930  0.020  1.080
 6WV  C12  H14  single    0.970  0.020  1.090
 6WV  C12  H13  single    0.970  0.020  1.090
 6WV  C13  H15  single    0.970  0.020  1.090
 6WV  C13  H16  single    0.970  0.020  1.090
 6WV  C14  H17  single    0.970  0.020  1.090
 6WV  C15  H18  single    0.970  0.020  1.090
 6WV  C16  H20  single    0.970  0.020  1.090
 6WV  C16  H19  single    0.970  0.020  1.090
 6WV  C17  H21  single    0.970  0.020  1.090
 6WV  C17  H22  single    0.970  0.020  1.090
 6WV  C18  H23  single    0.970  0.020  1.090
 6WV  N01  H24  single    0.890  0.020  1.040
 6WV  C20  H25  single    0.930  0.020  1.080
 6WV  C21  H26  single    0.930  0.020  1.080
 6WV  C22  H27  single    0.930  0.020  1.080
 6WV  C23  H28  single    0.930  0.020  1.080
 6WV  C24  H29  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
 6WV  H02  C01  H03  106.87  3.000
 6WV  H02  C01  H01  107.64  3.000
 6WV  H03  C01  H01  106.02  3.000
 6WV  H02  C01  C02  112.88  3.000
 6WV  H03  C01  C02  112.35  3.000
 6WV  H01  C01  C02  110.71  3.000
 6WV  C18  C02  C15   99.32  3.000
 6WV  C18  C02  C03  115.39  3.000
 6WV  C15  C02  C03  108.63  3.000
 6WV  C18  C02  C01  110.35  3.000
 6WV  C15  C02  C01  112.60  3.000
 6WV  C03  C02  C01  110.19  3.000
 6WV  H04  C03  H05  106.55  3.000
 6WV  H04  C03  C04  109.04  3.000
 6WV  H05  C03  C04  109.73  3.000
 6WV  H04  C03  C02  108.83  3.000
 6WV  H05  C03  C02  111.06  3.000
 6WV  C04  C03  C02  111.48  3.000
 6WV  H07  C04  H06  105.85  3.000
 6WV  H07  C04  C05  110.01  3.000
 6WV  H06  C04  C05  109.51  3.000
 6WV  H07  C04  C03  107.95  3.000
 6WV  H06  C04  C03  110.60  3.000
 6WV  C05  C04  C03  112.70  3.000
 6WV  H08  C05  C14  105.52  3.000
 6WV  H08  C05  C06  107.17  3.000
 6WV  C14  C05  C06  111.21  3.000
 6WV  H08  C05  C04  106.48  3.000
 6WV  C14  C05  C04  112.11  3.000
 6WV  C06  C05  C04  113.76  3.000
 6WV  C11  C06  C07  117.53  3.000
 6WV  C11  C06  C05  121.10  3.000
 6WV  C07  C06  C05  121.35  3.000
 6WV  H09  C07  C08  117.59  3.000
 6WV  H09  C07  C06  119.93  3.000
 6WV  C08  C07  C06  122.48  3.000
 6WV  H10  C08  C09  120.65  3.000
 6WV  H10  C08  C07  119.89  3.000
 6WV  C09  C08  C07  119.45  3.000
 6WV  C10  C09  O01  118.15  3.000
 6WV  C10  C09  C08  119.03  3.000
 6WV  O01  C09  C08  122.82  3.000
 6WV  H11  O01  C09  110.08  3.000
 6WV  H12  C10  C11  119.41  3.000
 6WV  H12  C10  C09  119.23  3.000
 6WV  C11  C10  C09  121.36  3.000
 6WV  C12  C11  C10  117.92  3.000
 6WV  C12  C11  C06  121.91  3.000
 6WV  C10  C11  C06  120.15  3.000
 6WV  H13  C12  H14  105.70  3.000
 6WV  H13  C12  C13  110.50  3.000
 6WV  H14  C12  C13  108.99  3.000
 6WV  H13  C12  C11  109.52  3.000
 6WV  H14  C12  C11  108.20  3.000
 6WV  C13  C12  C11  113.60  3.000
 6WV  H16  C13  H15  106.58  3.000
 6WV  H16  C13  C14  109.25  3.000
 6WV  H15  C13  C14  110.95  3.000
 6WV  H16  C13  C12  110.52  3.000
 6WV  H15  C13  C12  109.27  3.000
 6WV  C14  C13  C12  110.23  3.000
 6WV  H17  C14  C15  109.23  3.000
 6WV  H17  C14  C13  107.76  3.000
 6WV  C15  C14  C13  113.36  3.000
 6WV  H17  C14  C05  109.17  3.000
 6WV  C15  C14  C05  108.39  3.000
 6WV  C13  C14  C05  108.87  3.000
 6WV  H18  C15  C16  106.98  3.000
 6WV  H18  C15  C14  106.26  3.000
 6WV  C16  C15  C14  119.63  3.000
 6WV  H18  C15  C02  106.15  3.000
 6WV  C16  C15  C02  104.21  3.000
 6WV  C14  C15  C02  112.78  3.000
 6WV  H19  C16  H20  106.76  3.000
 6WV  H19  C16  C17  112.24  3.000
 6WV  H20  C16  C17  111.04  3.000
 6WV  H19  C16  C15  111.94  3.000
 6WV  H20  C16  C15  110.90  3.000
 6WV  C17  C16  C15  104.05  3.000
 6WV  H22  C17  H21  106.61  3.000
 6WV  H22  C17  C18  111.18  3.000
 6WV  H21  C17  C18  110.05  3.000
 6WV  H22  C17  C16  112.19  3.000
 6WV  H21  C17  C16  111.18  3.000
 6WV  C18  C17  C16  105.69  3.000
 6WV  H23  C18  N01  107.37  3.000
 6WV  H23  C18  C17  108.56  3.000
 6WV  N01  C18  C17  116.28  3.000
 6WV  H23  C18  C02  106.33  3.000
 6WV  C17  C18  C02  103.76  3.000
 6WV  N01  C18  C02  114.05  3.000
 6WV  H24  N01  C19  113.64  3.000
 6WV  H24  N01  C18  114.78  3.000
 6WV  C19  N01  C18  122.74  3.000
 6WV  C24  C19  C20  117.77  3.000
 6WV  C24  C19  N01  122.97  3.000
 6WV  C20  C19  N01  119.24  3.000
 6WV  H25  C20  C21  119.70  3.000
 6WV  H25  C20  C19  119.23  3.000
 6WV  C21  C20  C19  121.07  3.000
 6WV  H26  C21  C22  120.07  3.000
 6WV  H26  C21  C20  119.06  3.000
 6WV  C22  C21  C20  120.87  3.000
 6WV  H27  C22  C23  120.77  3.000
 6WV  H27  C22  C21  120.79  3.000
 6WV  C23  C22  C21  118.44  3.000
 6WV  H28  C23  C24  118.77  3.000
 6WV  H28  C23  C22  119.89  3.000
 6WV  C24  C23  C22  121.35  3.000
 6WV  H29  C24  C23  118.83  3.000
 6WV  H29  C24  C19  120.66  3.000
 6WV  C23  C24  C19  120.50  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
 6WV  CONST_01  C09  C08  C07  C06    0.00   0.0  0
 6WV  CONST_02  C09  C10  C11  C06    0.00   0.0  0
 6WV  CONST_03  C10  C09  C08  C07    0.00   0.0  0
 6WV  CONST_04  C10  C11  C06  C07    0.00   0.0  0
 6WV  CONST_05  C11  C10  C09  C08    0.00   0.0  0
 6WV  CONST_06  C11  C06  C07  C08    0.00   0.0  0
 6WV  CONST_07  C22  C21  C20  C19    0.00   0.0  0
 6WV  CONST_08  C22  C23  C24  C19    0.00   0.0  0
 6WV  CONST_09  C23  C24  C19  C20    0.00   0.0  0
 6WV  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 6WV  CONST_11  C24  C19  C20  C21    0.00   0.0  0
 6WV  CONST_12  C24  C23  C22  C21    0.00   0.0  0
 6WV  CONST_13  O01  C09  C08  C07  180.00   0.0  0
 6WV  CONST_14  C11  C10  C09  O01  180.00   0.0  0
 6WV  CONST_15  C21  C20  C19  N01  180.00   0.0  0
 6WV  CONST_16  C23  C24  C19  N01  180.00   0.0  0
 6WV  CONST_17  C20  C19  N01  C18  180.00   0.0  0
 6WV  CONST_19  H09  C07  C06  C05    0.00   0.0  0
 6WV  CONST_20  H10  C08  C07  C06  180.00   0.0  0
 6WV  CONST_21  H12  C10  C11  C06  180.00   0.0  0
 6WV  CONST_22  H26  C21  C20  C19  180.00   0.0  0
 6WV  CONST_23  H28  C23  C24  C19  180.00   0.0  0
 6WV  CONST_24  H29  C24  C19  C20  180.00   0.0  0
 6WV  CONST_25  H27  C22  C21  C20  180.00   0.0  0
 6WV  CONST_26  H25  C20  C21  C22  180.00   0.0  0
 6WV  Var_01    C05  C04  C03  C02  -52.90  30.0  1
 6WV  Var_02    C13  C12  C11  C06  -13.62  30.0  1
 6WV  Var_03    C14  C13  C12  C11   44.65  30.0  1
 6WV  Var_04    C18  C17  C16  C15    4.50  30.0  1

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
 6WV  chir_01  C02  C15  C03  C18  positiv
 6WV  chir_02  C05  C14  C04  C06  positiv
 6WV  chir_03  C14  C05  C13  C15  negativ
 6WV  chir_04  C15  C16  C02  C14  positiv
 6WV  chir_05  C18  N01  C17  C02  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
 6WV  plan-1  N01  0.020
 6WV  plan-1  C19  0.020
 6WV  plan-1  C20  0.020
 6WV  plan-1  C21  0.020
 6WV  plan-1  C22  0.020
 6WV  plan-1  C23  0.020
 6WV  plan-1  C24  0.020
 6WV  plan-1  H25  0.020
 6WV  plan-1  H26  0.020
 6WV  plan-1  H27  0.020
 6WV  plan-1  H28  0.020
 6WV  plan-1  H29  0.020
 6WV  plan-2  C05  0.020
 6WV  plan-2  C06  0.020
 6WV  plan-2  C07  0.020
 6WV  plan-2  C08  0.020
 6WV  plan-2  C09  0.020
 6WV  plan-2  O01  0.020
 6WV  plan-2  C10  0.020
 6WV  plan-2  C11  0.020
 6WV  plan-2  C12  0.020
 6WV  plan-2  H09  0.020
 6WV  plan-2  H10  0.020
 6WV  plan-2  H12  0.020
 6WV  plan-3  C18  0.020
 6WV  plan-3  N01  0.020
 6WV  plan-3  C19  0.020
 6WV  plan-3  H24  0.020

