# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:48:46 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)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
 7FQ  7FQ  (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol  ligand  61  29  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7FQ
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
 7FQ  C01  C  CR16  0  -0.386   6.4430  -0.3838  -0.1465
 7FQ  C02  C  CR6   0   0.346   6.3335  -1.7702  -0.1654
 7FQ  C03  C  CR16  0  -0.383   5.0876  -2.3498   0.0324
 7FQ  C04  C  CR66  0   0.073   3.9530  -1.5727   0.2480
 7FQ  C05  C  CR66  0   0.099   4.0504  -0.1746   0.2713
 7FQ  C06  C  CR16  0  -0.316   5.3116   0.3861   0.0717
 7FQ  C07  C  C     0  -0.507   2.6327  -2.2820   0.4187
 7FQ  C08  C  C     0  -0.428   1.5243  -1.3843   0.9449
 7FQ  C09  C  CR16  0  -0.235   1.5317  -0.0512   0.2116
 7FQ  C10  C  CR16  0  -0.260   2.8350   0.6913   0.5522
 7FQ  C11  C  CH1   0  -0.189   0.3582   0.8411   0.5705
 7FQ  C12  C  CT    0  -0.099   0.3726   2.1818  -0.1763
 7FQ  C13  C  CH2   0  -0.406   1.6547   2.9237   0.1893
 7FQ  C14  C  CH2   0  -0.452   2.8977   2.0784  -0.1008
 7FQ  C15  C  CH2   0  -0.433  -1.0656   0.3338   0.3693
 7FQ  C16  C  CH1   0  -0.270  -1.9310   1.6097   0.4818
 7FQ  C17  C  CH1   0   0.105  -0.9157   2.7970   0.3792
 7FQ  C18  C  CH3   0  -0.672   0.2841   2.0212  -1.6985
 7FQ  O01  O  OH1   0  -0.639   7.3907  -2.5867  -0.3688
 7FQ  C19  C  CH2   0  -0.521  -3.0761   1.6531  -0.5329
 7FQ  O03  O  OH1   0  -0.673  -1.3370   3.8969  -0.3879
 7FQ  H1   H  HCR6  0   0.263   7.4023   0.0978  -0.3007
 7FQ  H2   H  HCR6  0   0.248   4.9976  -3.4308   0.0177
 7FQ  H3   H  HCR6  0   0.244   5.4320   1.4614   0.0853
 7FQ  H4   H  H     0   0.243   2.3314  -2.6837  -0.5549
 7FQ  H5   H  H     0   0.246   2.7652  -3.1495   1.0699
 7FQ  H6   H  H     0   0.239   0.5648  -1.8928   0.8288
 7FQ  H7   H  H     0   0.216   1.6566  -1.2038   2.0175
 7FQ  H8   H  HCR6  0   0.216   1.5111  -0.2586  -0.8668
 7FQ  H9   H  HCR6  0   0.225   2.8024   0.8593   1.6399
 7FQ  H10  H  HCH1  0   0.210   0.4672   1.0831   1.6404
 7FQ  H11  H  HCH2  0   0.225   1.7247   3.8750  -0.3458
 7FQ  H12  H  HCH2  0   0.214   1.6324   3.1672   1.2580
 7FQ  H13  H  HCH2  0   0.236   3.7686   2.6238   0.2678
 7FQ  H14  H  HCH2  0   0.221   3.0457   1.9681  -1.1792
 7FQ  H15  H  HCH2  0   0.217  -1.1717  -0.1250  -0.6192
 7FQ  H16  H  HCH2  0   0.234  -1.3527  -0.4272   1.0958
 7FQ  H17  H  HCH1  0   0.235  -2.3841   1.6412   1.4779
 7FQ  H18  H  HCH1  0   0.209  -0.6996   3.1280   1.4061
 7FQ  H19  H  HCH3  0   0.230  -0.6176   1.5037  -2.0250
 7FQ  H20  H  HCH3  0   0.231   0.2882   2.9967  -2.1863
 7FQ  H21  H  HCH3  0   0.232   1.1297   1.4642  -2.0997
 7FQ  H22  H  HOH1  0   0.472   8.1951  -2.0677  -0.4753
 7FQ  H23  H  HCH2  0   0.236  -3.6045   2.6072  -0.4594
 7FQ  H24  H  HCH2  0   0.240  -2.6788   1.5969  -1.5491
 7FQ  H26  H  HOH1  0   0.450  -2.0526   4.3382   0.0793
 7FQ  C1   C  CR6   0   0.135  -4.0588   0.5356  -0.3149
 7FQ  C2   C  CR16  0  -0.294  -4.9904   0.5993   0.7241
 7FQ  C3   C  CR16  0  -0.328  -5.8873  -0.4255   0.9579
 7FQ  C4   C  CR6   0   0.360  -5.8803  -1.5640   0.1483
 7FQ  C5   C  CR16  0  -0.370  -4.9607  -1.6483  -0.8916
 7FQ  C6   C  CR16  0  -0.307  -4.0673  -0.6023  -1.1092
 7FQ  O1   O  O2    0  -0.474  -6.7923  -2.5135   0.4454
 7FQ  C8   C  CH3   0  -0.435  -6.8544  -3.6645  -0.3703
 7FQ  H25  H  HCR6  0   0.244  -5.0183   1.4755   1.3625
 7FQ  H27  H  HCR6  0   0.257  -6.6045  -0.3515   1.7664
 7FQ  H28  H  HCR6  0   0.273  -4.9232  -2.5109  -1.5433
 7FQ  H29  H  HCR6  0   0.245  -3.3640  -0.6869  -1.9297
 7FQ  H30  H  HCH3  0   0.226  -5.9260  -4.2413  -0.3391
 7FQ  H31  H  HCH3  0   0.257  -7.6600  -4.2804   0.0224
 7FQ  H32  H  HCH3  0   0.226  -7.0774  -3.4170  -1.4117

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
 7FQ  O01  C02  single    1.351  0.020  1.351
 7FQ  C02  C03  aromatic  1.388  0.020  1.388
 7FQ  C02  C01  aromatic  1.391  0.020  1.391
 7FQ  C03  C04  aromatic  1.392  0.020  1.392
 7FQ  C01  C06  aromatic  1.386  0.020  1.386
 7FQ  C04  C07  single    1.508  0.020  1.508
 7FQ  C04  C05  aromatic  1.402  0.020  1.402
 7FQ  C07  C08  single    1.520  0.020  1.520
 7FQ  C06  C05  aromatic  1.395  0.020  1.395
 7FQ  C05  C10  single    1.519  0.020  1.519
 7FQ  C08  C09  single    1.521  0.020  1.521
 7FQ  C09  C10  single    1.538  0.020  1.538
 7FQ  C09  C11  single    1.517  0.020  1.517
 7FQ  C10  C14  single    1.534  0.020  1.534
 7FQ  C14  C13  single    1.531  0.020  1.531
 7FQ  C11  C15  single    1.525  0.020  1.525
 7FQ  C11  C12  single    1.535  0.020  1.535
 7FQ  C18  C12  single    1.533  0.020  1.533
 7FQ  C15  C16  single    1.546  0.020  1.546
 7FQ  C12  C13  single    1.526  0.020  1.526
 7FQ  C12  C17  single    1.532  0.020  1.532
 7FQ  C16  C17  single    1.566  0.020  1.566
 7FQ  C16  C19  single    1.531  0.020  1.531
 7FQ  C17  O03  single    1.406  0.020  1.406
 7FQ  C01  H1   single    0.930  0.020  1.080
 7FQ  C03  H2   single    0.930  0.020  1.080
 7FQ  C06  H3   single    0.930  0.020  1.080
 7FQ  C07  H4   single    0.970  0.020  1.090
 7FQ  C07  H5   single    0.970  0.020  1.090
 7FQ  C08  H6   single    0.970  0.020  1.090
 7FQ  C08  H7   single    0.970  0.020  1.090
 7FQ  C09  H8   single    0.970  0.020  1.090
 7FQ  C10  H9   single    0.970  0.020  1.090
 7FQ  C11  H10  single    0.970  0.020  1.090
 7FQ  C13  H11  single    0.970  0.020  1.090
 7FQ  C13  H12  single    0.970  0.020  1.090
 7FQ  C14  H13  single    0.970  0.020  1.090
 7FQ  C14  H14  single    0.970  0.020  1.090
 7FQ  C15  H15  single    0.970  0.020  1.090
 7FQ  C15  H16  single    0.970  0.020  1.090
 7FQ  C16  H17  single    0.970  0.020  1.090
 7FQ  C17  H18  single    0.970  0.020  1.090
 7FQ  C18  H19  single    0.970  0.020  1.090
 7FQ  C18  H20  single    0.970  0.020  1.090
 7FQ  C18  H21  single    0.970  0.020  1.090
 7FQ  O01  H22  single    0.850  0.020  0.980
 7FQ  C19  H23  single    0.970  0.020  1.090
 7FQ  C19  H24  single    0.970  0.020  1.090
 7FQ  O03  H26  single    0.850  0.020  0.980
 7FQ  C19  C1   single    1.504  0.020  1.504
 7FQ  C1   C2   aromatic  1.397  0.020  1.397
 7FQ  C2   C3   aromatic  1.382  0.020  1.382
 7FQ  C3   C4   aromatic  1.397  0.020  1.397
 7FQ  C4   C5   aromatic  1.391  0.020  1.391
 7FQ  C5   C6   aromatic  1.393  0.020  1.393
 7FQ  C6   C1   aromatic  1.388  0.020  1.388
 7FQ  C4   O1   single    1.350  0.020  1.350
 7FQ  O1   C8   single    1.412  0.020  1.412
 7FQ  C2   H25  single    0.930  0.020  1.080
 7FQ  C3   H27  single    0.930  0.020  1.080
 7FQ  C5   H28  single    0.930  0.020  1.080
 7FQ  C6   H29  single    0.930  0.020  1.080
 7FQ  C8   H30  single    0.970  0.020  1.090
 7FQ  C8   H31  single    0.970  0.020  1.090
 7FQ  C8   H32  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
 7FQ  H1   C01  C06  119.86  3.000
 7FQ  H1   C01  C02  120.69  3.000
 7FQ  C06  C01  C02  119.45  3.000
 7FQ  O01  C02  C03  118.12  3.000
 7FQ  C03  C02  C01  119.00  3.000
 7FQ  O01  C02  C01  122.88  3.000
 7FQ  H2   C03  C04  119.39  3.000
 7FQ  H2   C03  C02  119.25  3.000
 7FQ  C04  C03  C02  121.36  3.000
 7FQ  C07  C04  C05  121.87  3.000
 7FQ  C05  C04  C03  120.18  3.000
 7FQ  C07  C04  C03  117.93  3.000
 7FQ  C10  C05  C06  121.40  3.000
 7FQ  C10  C05  C04  121.08  3.000
 7FQ  C06  C05  C04  117.49  3.000
 7FQ  H3   C06  C05  119.89  3.000
 7FQ  H3   C06  C01  117.60  3.000
 7FQ  C05  C06  C01  122.51  3.000
 7FQ  H5   C07  H4   105.77  3.000
 7FQ  H5   C07  C08  110.54  3.000
 7FQ  H4   C07  C08  108.88  3.000
 7FQ  H5   C07  C04  109.55  3.000
 7FQ  H4   C07  C04  108.22  3.000
 7FQ  C08  C07  C04  113.56  3.000
 7FQ  H7   C08  H6   106.67  3.000
 7FQ  H7   C08  C09  109.08  3.000
 7FQ  H6   C08  C09  111.16  3.000
 7FQ  H7   C08  C07  110.37  3.000
 7FQ  H6   C08  C07  109.20  3.000
 7FQ  C09  C08  C07  110.30  3.000
 7FQ  H8   C09  C11  109.19  3.000
 7FQ  H8   C09  C10  108.94  3.000
 7FQ  C11  C09  C10  108.61  3.000
 7FQ  H8   C09  C08  107.92  3.000
 7FQ  C11  C09  C08  113.42  3.000
 7FQ  C10  C09  C08  108.69  3.000
 7FQ  H9   C10  C14  106.48  3.000
 7FQ  H9   C10  C09  105.51  3.000
 7FQ  C14  C10  C09  112.14  3.000
 7FQ  H9   C10  C05  107.06  3.000
 7FQ  C14  C10  C05  113.83  3.000
 7FQ  C09  C10  C05  111.22  3.000
 7FQ  H10  C11  C15  107.06  3.000
 7FQ  H10  C11  C12  106.24  3.000
 7FQ  C15  C11  C12  103.60  3.000
 7FQ  H10  C11  C09  106.39  3.000
 7FQ  C12  C11  C09  113.04  3.000
 7FQ  C15  C11  C09  119.69  3.000
 7FQ  C18  C12  C17  110.71  3.000
 7FQ  C17  C12  C13  115.12  3.000
 7FQ  C18  C12  C13  109.71  3.000
 7FQ  C17  C12  C11   99.58  3.000
 7FQ  C13  C12  C11  108.42  3.000
 7FQ  C18  C12  C11  113.02  3.000
 7FQ  H12  C13  H11  106.56  3.000
 7FQ  H12  C13  C14  108.90  3.000
 7FQ  H11  C13  C14  109.61  3.000
 7FQ  H12  C13  C12  108.93  3.000
 7FQ  H11  C13  C12  111.07  3.000
 7FQ  C14  C13  C12  111.62  3.000
 7FQ  H14  C14  H13  105.98  3.000
 7FQ  H14  C14  C13  110.63  3.000
 7FQ  H13  C14  C13  107.93  3.000
 7FQ  H14  C14  C10  109.50  3.000
 7FQ  H13  C14  C10  109.91  3.000
 7FQ  C13  C14  C10  112.66  3.000
 7FQ  H16  C15  H15  106.47  3.000
 7FQ  H16  C15  C16  112.34  3.000
 7FQ  H15  C15  C16  110.93  3.000
 7FQ  H16  C15  C11  112.96  3.000
 7FQ  H15  C15  C11  110.43  3.000
 7FQ  C16  C15  C11  103.80  3.000
 7FQ  H17  C16  C19  107.02  3.000
 7FQ  H17  C16  C17  107.83  3.000
 7FQ  C19  C16  C17  114.85  3.000
 7FQ  H17  C16  C15  108.77  3.000
 7FQ  C19  C16  C15  113.20  3.000
 7FQ  C17  C16  C15  104.96  3.000
 7FQ  H18  C17  O03  109.43  3.000
 7FQ  H18  C17  C16  107.11  3.000
 7FQ  O03  C17  C16  115.77  3.000
 7FQ  H18  C17  C12  107.11  3.000
 7FQ  O03  C17  C12  111.62  3.000
 7FQ  C16  C17  C12  105.35  3.000
 7FQ  H21  C18  H20  106.84  3.000
 7FQ  H21  C18  H19  106.81  3.000
 7FQ  H20  C18  H19  107.09  3.000
 7FQ  H21  C18  C12  111.99  3.000
 7FQ  H20  C18  C12  110.49  3.000
 7FQ  H19  C18  C12  113.26  3.000
 7FQ  H22  O01  C02  110.14  3.000
 7FQ  C1   C19  H24  109.52  3.000
 7FQ  C1   C19  H23  108.84  3.000
 7FQ  H24  C19  H23  106.46  3.000
 7FQ  C1   C19  C16  111.81  3.000
 7FQ  H24  C19  C16  110.07  3.000
 7FQ  H23  C19  C16  109.98  3.000
 7FQ  H26  O03  C17  108.48  3.000
 7FQ  C6   C1   C2   117.33  3.000
 7FQ  C6   C1   C19  122.02  3.000
 7FQ  C2   C1   C19  120.64  3.000
 7FQ  H25  C2   C3   118.87  3.000
 7FQ  H25  C2   C1   119.46  3.000
 7FQ  C3   C2   C1   121.66  3.000
 7FQ  H27  C3   C4   119.44  3.000
 7FQ  H27  C3   C2   120.36  3.000
 7FQ  C4   C3   C2   120.20  3.000
 7FQ  O1   C4   C5   124.67  3.000
 7FQ  O1   C4   C3   116.25  3.000
 7FQ  C5   C4   C3   119.08  3.000
 7FQ  H28  C5   C6   118.85  3.000
 7FQ  H28  C5   C4   121.45  3.000
 7FQ  C6   C5   C4   119.70  3.000
 7FQ  H29  C6   C5   118.41  3.000
 7FQ  H29  C6   C1   119.56  3.000
 7FQ  C5   C6   C1   122.03  3.000
 7FQ  C8   O1   C4   118.42  3.000
 7FQ  H32  C8   H31  108.73  3.000
 7FQ  H32  C8   H30  108.65  3.000
 7FQ  H31  C8   H30  108.66  3.000
 7FQ  H32  C8   O1   112.00  3.000
 7FQ  H31  C8   O1   106.60  3.000
 7FQ  H30  C8   O1   112.09  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
 7FQ  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 7FQ  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 7FQ  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 7FQ  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 7FQ  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 7FQ  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 7FQ  CONST_07  C4   C3   C2   C1     0.00   0.0  0
 7FQ  CONST_08  C4   C5   C6   C1     0.00   0.0  0
 7FQ  CONST_09  C5   C6   C1   C2     0.00   0.0  0
 7FQ  CONST_10  C5   C4   C3   C2     0.00   0.0  0
 7FQ  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 7FQ  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 7FQ  CONST_13  O01  C02  C03  C04  180.00   0.0  0
 7FQ  CONST_14  O01  C02  C01  C06  180.00   0.0  0
 7FQ  CONST_15  C3   C2   C1   C19  180.00   0.0  0
 7FQ  CONST_16  C5   C6   C1   C19  180.00   0.0  0
 7FQ  CONST_17  O1   C4   C3   C2   180.00   0.0  0
 7FQ  CONST_18  O1   C4   C5   C6   180.00   0.0  0
 7FQ  CONST_19  H2   C03  C02  C01  180.00   0.0  0
 7FQ  CONST_20  H3   C06  C01  C02  180.00   0.0  0
 7FQ  CONST_21  H1   C01  C02  C03  180.00   0.0  0
 7FQ  CONST_22  H27  C3   C2   C1   180.00   0.0  0
 7FQ  CONST_23  H28  C5   C6   C1   180.00   0.0  0
 7FQ  CONST_24  H29  C6   C1   C2   180.00   0.0  0
 7FQ  CONST_25  H25  C2   C3   C4   180.00   0.0  0
 7FQ  Var_01    C08  C07  C04  C03  167.38  30.0  1
 7FQ  Var_02    C09  C08  C07  C04   44.85  30.0  1
 7FQ  Var_03    C12  C13  C14  C10  -53.20  30.0  1
 7FQ  Var_04    C2   C1   C19  C16   76.81  30.0  2
 7FQ  Var_05    H30  C8   O1   C4    62.57  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
 7FQ  chir_01  C09  C08  C10  C11  positiv
 7FQ  chir_02  C10  C14  C09  C05  negativ
 7FQ  chir_03  C11  C09  C15  C12  positiv
 7FQ  chir_04  C12  C13  C17  C11  positiv
 7FQ  chir_05  C16  C19  C17  C15  positiv
 7FQ  chir_06  C17  O03  C16  C12  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
 7FQ  plan-1  C19  0.020
 7FQ  plan-1  C1   0.020
 7FQ  plan-1  C2   0.020
 7FQ  plan-1  C3   0.020
 7FQ  plan-1  C4   0.020
 7FQ  plan-1  C5   0.020
 7FQ  plan-1  C6   0.020
 7FQ  plan-1  O1   0.020
 7FQ  plan-1  H25  0.020
 7FQ  plan-1  H27  0.020
 7FQ  plan-1  H28  0.020
 7FQ  plan-1  H29  0.020
 7FQ  plan-2  C01  0.020
 7FQ  plan-2  C02  0.020
 7FQ  plan-2  C03  0.020
 7FQ  plan-2  C04  0.020
 7FQ  plan-2  C05  0.020
 7FQ  plan-2  C06  0.020
 7FQ  plan-2  C07  0.020
 7FQ  plan-2  C10  0.020
 7FQ  plan-2  O01  0.020
 7FQ  plan-2  H1   0.020
 7FQ  plan-2  H2   0.020
 7FQ  plan-2  H3   0.020

