# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:08:35 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
#
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
 U7P  U7P  (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one  ligand  55  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7P
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
 U7P  C10   C  CH1   0  -0.247  30.0728  150.0104  34.8730
 U7P  C13   C  CH1   0  -0.194  30.0943  148.6926  35.6230
 U7P  C15   C  CH3   0  -0.667  27.6340  148.2064  35.1292
 U7P  C17   C  CH2   0  -0.452  28.3670  150.7516  36.6371
 U7P  C20   C  CR16  0  -0.112  29.0439  145.2361  38.5351
 U7P  C22   C  CR16  0  -0.078  27.2066  144.7144  39.7707
 U7P  C24   C  CR16  0  -0.218  27.0078  146.3579  38.0548
 U7P  C26   C  CH2   0  -0.466  30.6001  147.4045  34.9737
 U7P  C01   C  C     0   0.258  30.9414  152.7843  34.5604
 U7P  C02   C  C1    0  -0.462  31.6552  153.9110  34.7250
 U7P  C03   C  C     0   0.402  31.1859  155.0662  35.4872
 U7P  C05   C  CH2   0  -0.573  29.7784  154.9766  36.0054
 U7P  C06   C  CH2   0  -0.449  29.4190  153.5509  36.3906
 U7P  C07   C  CT    0  -0.147  29.6188  152.5324  35.2579
 U7P  C08   C  CH3   0  -0.665  28.4982  152.6861  34.2161
 U7P  C09   C  CH1   0  -0.181  29.6568  151.1030  35.8771
 U7P  C11   C  CH2   0  -0.416  31.4346  150.3412  34.2801
 U7P  C12   C  CH2   0  -0.509  31.4295  151.7182  33.6284
 U7P  C14   C  CT    0  -0.145  28.7266  148.3003  36.2093
 U7P  C16   C  CH2   0  -0.413  28.3655  149.3487  37.2567
 U7P  C18   C  C     0   0.163  29.0521  146.8865  36.6801
 U7P  C19   C  CR6   0  -0.011  28.3542  146.1643  37.7462
 U7P  C23   C  CR16  0  -0.309  26.4262  145.6241  39.0757
 U7P  C25   C  C1    0  -0.291  30.0485  146.3881  35.9356
 U7P  N21   N  N     0  -0.395  28.4961  144.5267  39.5094
 U7P  O04   O  O     0  -0.431  31.8771  156.0586  35.6371
 U7P  H101  H  HCH1  0   0.225  29.3492  149.9587  34.0501
 U7P  H131  H  HCH1  0   0.225  30.7548  148.8467  36.4897
 U7P  H153  H  HCH3  0   0.237  26.6989  147.8317  35.5476
 U7P  H151  H  HCH3  0   0.236  27.4085  149.1706  34.6748
 U7P  H152  H  HCH3  0   0.236  27.9232  147.5296  34.3241
 U7P  H171  H  HCH2  0   0.246  28.2079  151.4763  37.4370
 U7P  H172  H  HCH2  0   0.226  27.5051  150.8466  35.9730
 U7P  H221  H  HCR6  0   0.261  26.7798  144.1203  40.5711
 U7P  H241  H  HCR6  0   0.263  26.4056  147.0618  37.4974
 U7P  H261  H  HCH2  0   0.236  30.2052  147.2527  33.9612
 U7P  H262  H  HCH2  0   0.244  31.6882  147.3612  34.8937
 U7P  H021  H  H     0   0.246  32.6123  154.0193  34.2238
 U7P  H052  H  HCH2  0   0.264  29.6514  155.6550  36.8504
 U7P  H051  H  HCH2  0   0.264  29.1157  155.3403  35.2119
 U7P  H061  H  HCH2  0   0.249  28.3834  153.5254  36.7325
 U7P  H062  H  HCH2  0   0.238  30.0333  153.2513  37.2462
 U7P  H082  H  HCH3  0   0.240  27.5182  152.5581  34.6750
 U7P  H083  H  HCH3  0   0.241  28.5184  153.6784  33.7636
 U7P  H081  H  HCH3  0   0.240  28.5800  151.9614  33.4065
 U7P  H091  H  HCH1  0   0.217  30.4622  151.1336  36.6281
 U7P  H111  H  HCH2  0   0.242  31.7208  149.5916  33.5388
 U7P  H112  H  HCH2  0   0.219  32.1936  150.3090  35.0697
 U7P  H122  H  HCH2  0   0.254  32.4204  151.9758  33.2517
 U7P  H121  H  HCH2  0   0.252  30.7644  151.6916  32.7573
 U7P  H161  H  HCH2  0   0.228  27.3832  149.1618  37.6990
 U7P  H162  H  HCH2  0   0.221  29.0895  149.3052  38.0776
 U7P  H231  H  HCR6  0   0.269  25.3818  145.7516  39.3262
 U7P  H4    H  H     0   0.238  30.4140  145.3694  35.9908
 U7P  H201  H  HCR6  0   0.253  30.1052  145.0805  38.3681

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
 U7P  C12  C11   single    1.523  0.020  1.523
 U7P  C12  C01   single    1.498  0.020  1.498
 U7P  C11  C10   single    1.522  0.020  1.522
 U7P  C01  C02   double    1.344  0.020  1.344
 U7P  C01  C07   single    1.516  0.020  1.516
 U7P  C08  C07   single    1.538  0.020  1.538
 U7P  C02  C03   single    1.461  0.020  1.461
 U7P  C26  C13   single    1.529  0.020  1.529
 U7P  C26  C25   single    1.504  0.020  1.504
 U7P  C10  C13   single    1.517  0.020  1.517
 U7P  C10  C09   single    1.541  0.020  1.541
 U7P  C15  C14   single    1.539  0.020  1.539
 U7P  C07  C09   single    1.558  0.020  1.558
 U7P  C07  C06   single    1.536  0.020  1.536
 U7P  C13  C14   single    1.539  0.020  1.539
 U7P  C03  O04   double    1.219  0.020  1.219
 U7P  C03  C05   single    1.502  0.020  1.502
 U7P  C25  C18   double    1.340  0.020  1.340
 U7P  C09  C17   single    1.538  0.020  1.538
 U7P  C05  C06   single    1.520  0.020  1.520
 U7P  C14  C18   single    1.525  0.020  1.525
 U7P  C14  C16   single    1.525  0.020  1.525
 U7P  C18  C19   single    1.465  0.020  1.465
 U7P  C17  C16   single    1.534  0.020  1.534
 U7P  C19  C24   aromatic  1.395  0.020  1.395
 U7P  C19  C20   aromatic  1.400  0.020  1.400
 U7P  C24  C23   aromatic  1.385  0.020  1.385
 U7P  C20  N21   aromatic  1.324  0.020  1.324
 U7P  C23  C22   aromatic  1.386  0.020  1.386
 U7P  N21  C22   aromatic  1.329  0.020  1.329
 U7P  C10  H101  single    0.970  0.020  1.090
 U7P  C13  H131  single    0.970  0.020  1.090
 U7P  C15  H153  single    0.970  0.020  1.090
 U7P  C15  H151  single    0.970  0.020  1.090
 U7P  C15  H152  single    0.970  0.020  1.090
 U7P  C17  H171  single    0.970  0.020  1.090
 U7P  C17  H172  single    0.970  0.020  1.090
 U7P  C20  H201  single    0.930  0.020  1.080
 U7P  C22  H221  single    0.930  0.020  1.080
 U7P  C24  H241  single    0.930  0.020  1.080
 U7P  C26  H261  single    0.970  0.020  1.090
 U7P  C26  H262  single    0.970  0.020  1.090
 U7P  C02  H021  single    0.930  0.020  1.080
 U7P  C05  H052  single    0.970  0.020  1.090
 U7P  C05  H051  single    0.970  0.020  1.090
 U7P  C06  H061  single    0.970  0.020  1.090
 U7P  C06  H062  single    0.970  0.020  1.090
 U7P  C08  H082  single    0.970  0.020  1.090
 U7P  C08  H083  single    0.970  0.020  1.090
 U7P  C08  H081  single    0.970  0.020  1.090
 U7P  C09  H091  single    0.970  0.020  1.090
 U7P  C11  H111  single    0.970  0.020  1.090
 U7P  C11  H112  single    0.970  0.020  1.090
 U7P  C12  H122  single    0.970  0.020  1.090
 U7P  C12  H121  single    0.970  0.020  1.090
 U7P  C16  H161  single    0.970  0.020  1.090
 U7P  C16  H162  single    0.970  0.020  1.090
 U7P  C23  H231  single    0.930  0.020  1.080
 U7P  C25  H4    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
 U7P  H101  C10  C11   107.96  3.000
 U7P  H101  C10  C09   110.13  3.000
 U7P  C11   C10  C09   109.96  3.000
 U7P  H101  C10  C13   109.84  3.000
 U7P  C09   C10  C13   107.32  3.000
 U7P  C11   C10  C13   111.65  3.000
 U7P  H131  C13  C14   105.61  3.000
 U7P  H131  C13  C26   104.71  3.000
 U7P  C14   C13  C26   103.95  3.000
 U7P  H131  C13  C10   106.04  3.000
 U7P  C14   C13  C10   113.41  3.000
 U7P  C26   C13  C10   121.80  3.000
 U7P  H152  C15  H151  107.23  3.000
 U7P  H152  C15  H153  107.29  3.000
 U7P  H151  C15  H153  106.65  3.000
 U7P  H152  C15  C14   111.57  3.000
 U7P  H151  C15  C14   112.68  3.000
 U7P  H153  C15  C14   111.12  3.000
 U7P  H172  C17  H171  105.84  3.000
 U7P  H172  C17  C16   108.93  3.000
 U7P  H171  C17  C16   108.14  3.000
 U7P  H172  C17  C09   109.97  3.000
 U7P  H171  C17  C09   109.44  3.000
 U7P  C16   C17  C09   114.17  3.000
 U7P  H201  C20  N21   116.16  3.000
 U7P  H201  C20  C19   119.34  3.000
 U7P  N21   C20  C19   124.49  3.000
 U7P  H221  C22  N21   116.72  3.000
 U7P  H221  C22  C23   120.55  3.000
 U7P  N21   C22  C23   122.73  3.000
 U7P  H241  C24  C23   119.41  3.000
 U7P  H241  C24  C19   120.92  3.000
 U7P  C23   C24  C19   119.66  3.000
 U7P  H262  C26  H261  106.59  3.000
 U7P  H262  C26  C25   112.67  3.000
 U7P  H261  C26  C25   111.39  3.000
 U7P  H262  C26  C13   113.22  3.000
 U7P  H261  C26  C13   112.92  3.000
 U7P  C25   C26  C13   100.16  3.000
 U7P  C12   C01  C07   116.89  3.000
 U7P  C07   C01  C02   123.11  3.000
 U7P  C12   C01  C02   119.99  3.000
 U7P  H021  C02  C03   116.42  3.000
 U7P  H021  C02  C01   119.69  3.000
 U7P  C03   C02  C01   123.78  3.000
 U7P  O04   C03  C05   122.51  3.000
 U7P  C05   C03  C02   115.69  3.000
 U7P  O04   C03  C02   121.71  3.000
 U7P  H051  C05  H052  106.50  3.000
 U7P  H051  C05  C06   110.60  3.000
 U7P  H052  C05  C06   111.06  3.000
 U7P  H051  C05  C03   107.28  3.000
 U7P  H052  C05  C03   109.82  3.000
 U7P  C06   C05  C03   111.40  3.000
 U7P  H062  C06  H061  106.34  3.000
 U7P  H062  C06  C07   108.76  3.000
 U7P  H061  C06  C07   109.82  3.000
 U7P  H062  C06  C05   108.79  3.000
 U7P  H061  C06  C05   109.02  3.000
 U7P  C07   C06  C05   113.84  3.000
 U7P  C09   C07  C08   112.25  3.000
 U7P  C09   C07  C06   108.57  3.000
 U7P  C08   C07  C06   109.78  3.000
 U7P  C06   C07  C01   110.03  3.000
 U7P  C09   C07  C01   108.30  3.000
 U7P  C08   C07  C01   107.90  3.000
 U7P  H081  C08  H083  107.18  3.000
 U7P  H081  C08  H082  107.60  3.000
 U7P  H083  C08  H082  107.35  3.000
 U7P  H081  C08  C07   112.47  3.000
 U7P  H083  C08  C07   111.01  3.000
 U7P  H082  C08  C07   111.00  3.000
 U7P  H091  C09  C07   105.26  3.000
 U7P  H091  C09  C17   106.42  3.000
 U7P  C07   C09  C17   112.68  3.000
 U7P  H091  C09  C10   105.46  3.000
 U7P  C17   C09  C10   112.73  3.000
 U7P  C07   C09  C10   113.45  3.000
 U7P  H112  C11  H111  106.70  3.000
 U7P  H112  C11  C12   109.70  3.000
 U7P  H111  C11  C12   109.32  3.000
 U7P  H112  C11  C10   109.44  3.000
 U7P  H111  C11  C10   110.47  3.000
 U7P  C12   C11  C10   111.11  3.000
 U7P  H121  C12  H122  106.40  3.000
 U7P  H121  C12  C11   108.66  3.000
 U7P  H122  C12  C11   110.98  3.000
 U7P  H121  C12  C01   108.30  3.000
 U7P  H122  C12  C01   110.05  3.000
 U7P  C11   C12  C01   112.23  3.000
 U7P  C18   C14  C16   118.40  3.000
 U7P  C16   C14  C15   110.84  3.000
 U7P  C18   C14  C15   108.15  3.000
 U7P  C16   C14  C13   107.27  3.000
 U7P  C18   C14  C13    99.45  3.000
 U7P  C15   C14  C13   112.27  3.000
 U7P  H162  C16  H161  106.49  3.000
 U7P  H162  C16  C14   109.32  3.000
 U7P  H161  C16  C14   111.90  3.000
 U7P  H162  C16  C17   109.78  3.000
 U7P  H161  C16  C17   108.70  3.000
 U7P  C14   C16  C17   110.55  3.000
 U7P  C25   C18  C19   125.12  3.000
 U7P  C19   C18  C14   125.45  3.000
 U7P  C25   C18  C14   109.39  3.000
 U7P  C18   C19  C24   123.55  3.000
 U7P  C24   C19  C20   116.29  3.000
 U7P  C18   C19  C20   120.16  3.000
 U7P  H231  C23  C24   120.91  3.000
 U7P  H231  C23  C22   120.34  3.000
 U7P  C24   C23  C22   118.75  3.000
 U7P  H4    C25  C18   124.90  3.000
 U7P  H4    C25  C26   122.96  3.000
 U7P  C18   C25  C26   112.12  3.000
 U7P  C22   N21  C20   118.07  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
 U7P  CONST_01  C23   C24  C19  C20    0.00   0.0  0
 U7P  CONST_02  C23   C22  N21  C20    0.00   0.0  0
 U7P  CONST_03  C19   C24  C23  C22    0.00   0.0  0
 U7P  CONST_04  C19   C20  N21  C22    0.00   0.0  0
 U7P  CONST_05  N21   C20  C19  C24    0.00   0.0  0
 U7P  CONST_06  N21   C22  C23  C24    0.00   0.0  0
 U7P  CONST_07  C23   C24  C19  C18  180.00   0.0  0
 U7P  CONST_08  N21   C20  C19  C18  180.00   0.0  0
 U7P  CONST_09  H241  C24  C19  C20  180.00   0.0  0
 U7P  CONST_10  H221  C22  N21  C20  180.00   0.0  0
 U7P  CONST_11  H201  C20  N21  C22  180.00   0.0  0
 U7P  CONST_12  H231  C23  C24  C19  180.00   0.0  0
 U7P  Var_01    C12   C01  C02  C03  172.61   0.0  0
 U7P  Var_02    C01   C12  C11  C10   53.34  30.0  1
 U7P  Var_03    C18   C25  C26  C13   19.04  30.0  1
 U7P  Var_04    C25   C18  C19  C20   33.62  30.0  2
 U7P  Var_05    C05   C03  C02  C01   -4.78  30.0  1
 U7P  Var_06    C11   C12  C01  C02  129.93  30.0  1
 U7P  Var_07    C06   C05  C03  C02   34.49  30.0  1
 U7P  Var_08    C07   C06  C05  C03  -55.36  30.0  1
 U7P  Var_09    C14   C16  C17  C09  -52.11  30.0  1
 U7P  Var_10    H021  C02  C01  C07  177.95   0.0  0

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
 U7P  chir_01  C10  C11  C13  C09  negativ
 U7P  chir_02  C13  C26  C10  C14  negativ
 U7P  chir_03  C07  C01  C09  C06  negativ
 U7P  chir_04  C09  C17  C07  C10  positiv
 U7P  chir_05  C14  C18  C13  C16  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
 U7P  plan-1  C20   0.020
 U7P  plan-1  C22   0.020
 U7P  plan-1  C24   0.020
 U7P  plan-1  C18   0.020
 U7P  plan-1  C19   0.020
 U7P  plan-1  C23   0.020
 U7P  plan-1  N21   0.020
 U7P  plan-1  H221  0.020
 U7P  plan-1  H241  0.020
 U7P  plan-1  H231  0.020
 U7P  plan-1  H201  0.020
 U7P  plan-2  C02   0.020
 U7P  plan-2  C03   0.020
 U7P  plan-2  C05   0.020
 U7P  plan-2  O04   0.020
 U7P  plan-3  C01   0.020
 U7P  plan-3  C02   0.020
 U7P  plan-3  C03   0.020
 U7P  plan-3  C07   0.020
 U7P  plan-3  C12   0.020
 U7P  plan-3  H021  0.020

