# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:24:32 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)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
 7FS  7FS  (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol  ligand  64  29  .  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_7FS
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
 7FS  C01  C  CR16  0  -0.386   6.3938  -1.7874  -0.6880
 7FS  C02  C  CR6   0   0.346   7.1828  -0.6461  -0.5932
 7FS  C03  C  CR16  0  -0.386   6.5661   0.5898  -0.4523
 7FS  C04  C  CR6   0   0.073   5.1797   0.7062  -0.4038
 7FS  C05  C  CR6   0   0.101   4.3741  -0.4373  -0.4920
 7FS  C06  C  CR16  0  -0.312   5.0143  -1.6673  -0.6388
 7FS  C07  C  CH2   0  -0.509   4.5874   2.0835  -0.2394
 7FS  C08  C  CH2   0  -0.428   3.1101   2.1447  -0.5907
 7FS  C09  C  CH1   0  -0.240   2.3720   0.9982   0.0832
 7FS  C10  C  CH1   0  -0.262   2.8592  -0.3365  -0.5036
 7FS  C11  C  CH1   0  -0.178   0.8667   1.0640  -0.0864
 7FS  C12  C  CT    0  -0.077   0.1300  -0.0789   0.6251
 7FS  C13  C  CH2   0  -0.404   0.6201  -1.4082   0.0630
 7FS  C14  C  CH2   0  -0.449   2.1453  -1.5276   0.1500
 7FS  C15  C  CH2   0  -0.452   0.1024   2.3219   0.3308
 7FS  C16  C  CH2   0  -0.449  -1.3574   1.8347   0.4830
 7FS  C17  C  CH1   0  -0.051  -1.3137   0.2997   0.2606
 7FS  O01  O  OH1   0  -0.639   8.5327  -0.6826  -0.6377
 7FS  N01  N  NH1   0  -0.708  -2.3211  -0.4718   0.9447
 7FS  C18  C  CH3   0  -0.700   0.3184  -0.0501   2.1461
 7FS  H1   H  HCR6  0   0.263   6.8474  -2.7651  -0.8077
 7FS  H2   H  HCR6  0   0.248   7.1790   1.4825  -0.3876
 7FS  H3   H  HCR6  0   0.244   4.4273  -2.5722  -0.7273
 7FS  H4   H  HCH2  0   0.243   4.7177   2.3954   0.8028
 7FS  H5   H  HCH2  0   0.246   5.1562   2.7997  -0.8373
 7FS  H6   H  HCH2  0   0.240   2.7025   3.1080  -0.2754
 7FS  H7   H  HCH2  0   0.216   2.9715   2.0831  -1.6759
 7FS  H8   H  HCH1  0   0.216   2.6255   1.0308   1.1523
 7FS  H9   H  HCH1  0   0.225   2.5483  -0.3298  -1.5600
 7FS  H10  H  HCH1  0   0.213   0.6761   0.9223  -1.1618
 7FS  H11  H  HCH2  0   0.227   0.1506  -2.2481   0.5831
 7FS  H12  H  HCH2  0   0.216   0.3184  -1.4855  -0.9883
 7FS  H13  H  HCH2  0   0.238   2.4395  -2.4600  -0.3358
 7FS  H14  H  HCH2  0   0.221   2.4654  -1.6190   1.1926
 7FS  H15  H  HCH2  0   0.223   0.4841   2.7229   1.2735
 7FS  H16  H  HCH2  0   0.234   0.1964   3.1186  -0.4081
 7FS  H17  H  HCH2  0   0.227  -1.7471   2.0543   1.4797
 7FS  H18  H  HCH2  0   0.236  -2.0288   2.3180  -0.2281
 7FS  H19  H  HCH1  0   0.238  -1.4206   0.1000  -0.8103
 7FS  H20  H  HOH1  0   0.471   8.8361  -1.5878  -0.7669
 7FS  H21  H  HNH1  0   0.373  -2.1904  -0.5266   1.9437
 7FS  H24  H  HCH3  0   0.239  -0.0253   0.8812   2.5991
 7FS  H25  H  HCH3  0   0.231  -0.2304  -0.8690   2.6173
 7FS  H26  H  HCH3  0   0.246   1.3592  -0.1787   2.4403
 7FS  C1   C  CR6   0   0.348  -3.6526  -0.4168   0.5823
 7FS  C2   C  CR16  0  -0.344  -4.6322  -0.8606   1.4809
 7FS  C3   C  CR16  0  -0.320  -5.9734  -0.8607   1.1355
 7FS  C4   C  CR6   0   0.141  -6.4118  -0.4236  -0.1121
 7FS  C5   C  CR16  0  -0.306  -5.4348   0.0159  -1.0015
 7FS  C6   C  CR16  0  -0.329  -4.0872   0.0273  -0.6737
 7FS  C7   C  CH1   0  -0.322  -7.8792  -0.4152  -0.4732
 7FS  C8   C  CH3   0  -0.643  -8.3916   1.0045  -0.7172
 7FS  C9   C  CH3   0  -0.644  -8.1728  -1.3086  -1.6784
 7FS  H22  H  HCR6  0   0.248  -4.3331  -1.2109   2.4626
 7FS  H23  H  HCR6  0   0.239  -6.6988  -1.2085   1.8631
 7FS  H27  H  HCR6  0   0.239  -5.7224   0.3737  -1.9839
 7FS  H28  H  HCR6  0   0.255  -3.3777   0.3889  -1.4065
 7FS  H29  H  HCH1  0   0.232  -8.4266  -0.8227   0.3834
 7FS  H30  H  HCH3  0   0.217  -7.8888   1.4663  -1.5699
 7FS  H31  H  HCH3  0   0.225  -9.4618   0.9991  -0.9325
 7FS  H32  H  HCH3  0   0.228  -8.2278   1.6430   0.1518
 7FS  H33  H  HCH3  0   0.228  -7.8376  -2.3323  -1.5074
 7FS  H34  H  HCH3  0   0.226  -9.2436  -1.3359  -1.8887
 7FS  H35  H  HCH3  0   0.216  -7.6733  -0.9403  -2.5771

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
 7FS  C16  C15  single    1.546  0.020  1.546
 7FS  C16  C17  single    1.552  0.020  1.552
 7FS  C15  C11  single    1.530  0.020  1.530
 7FS  C08  C07  single    1.520  0.020  1.520
 7FS  C08  C09  single    1.521  0.020  1.521
 7FS  C18  C12  single    1.533  0.020  1.533
 7FS  C07  C04  single    1.508  0.020  1.508
 7FS  C17  N01  single    1.442  0.020  1.442
 7FS  C17  C12  single    1.536  0.020  1.536
 7FS  C11  C09  single    1.516  0.020  1.516
 7FS  C11  C12  single    1.535  0.020  1.535
 7FS  C09  C10  single    1.537  0.020  1.537
 7FS  C12  C13  single    1.524  0.020  1.524
 7FS  C04  C03  aromatic  1.392  0.020  1.392
 7FS  C04  C05  aromatic  1.402  0.020  1.402
 7FS  C03  C02  aromatic  1.388  0.020  1.388
 7FS  C10  C05  single    1.518  0.020  1.518
 7FS  C10  C14  single    1.535  0.020  1.535
 7FS  C13  C14  single    1.532  0.020  1.532
 7FS  C05  C06  aromatic  1.394  0.020  1.394
 7FS  C02  O01  single    1.351  0.020  1.351
 7FS  C02  C01  aromatic  1.391  0.020  1.391
 7FS  C06  C01  aromatic  1.386  0.020  1.386
 7FS  C01  H1   single    0.930  0.020  1.080
 7FS  C03  H2   single    0.930  0.020  1.080
 7FS  C06  H3   single    0.930  0.020  1.080
 7FS  C07  H4   single    0.970  0.020  1.090
 7FS  C07  H5   single    0.970  0.020  1.090
 7FS  C08  H6   single    0.970  0.020  1.090
 7FS  C08  H7   single    0.970  0.020  1.090
 7FS  C09  H8   single    0.970  0.020  1.090
 7FS  C10  H9   single    0.970  0.020  1.090
 7FS  C11  H10  single    0.970  0.020  1.090
 7FS  C13  H11  single    0.970  0.020  1.090
 7FS  C13  H12  single    0.970  0.020  1.090
 7FS  C14  H13  single    0.970  0.020  1.090
 7FS  C14  H14  single    0.970  0.020  1.090
 7FS  C15  H15  single    0.970  0.020  1.090
 7FS  C15  H16  single    0.970  0.020  1.090
 7FS  C16  H17  single    0.970  0.020  1.090
 7FS  C16  H18  single    0.970  0.020  1.090
 7FS  C17  H19  single    0.970  0.020  1.090
 7FS  O01  H20  single    0.850  0.020  0.980
 7FS  N01  H21  single    0.890  0.020  1.040
 7FS  C18  H24  single    0.970  0.020  1.090
 7FS  C18  H25  single    0.970  0.020  1.090
 7FS  C18  H26  single    0.970  0.020  1.090
 7FS  N01  C1   single    1.381  0.020  1.381
 7FS  C1   C2   aromatic  1.401  0.020  1.401
 7FS  C2   C3   aromatic  1.385  0.020  1.385
 7FS  C3   C4   aromatic  1.393  0.020  1.393
 7FS  C4   C5   aromatic  1.392  0.020  1.392
 7FS  C5   C6   aromatic  1.387  0.020  1.387
 7FS  C6   C1   aromatic  1.401  0.020  1.401
 7FS  C4   C7   single    1.511  0.020  1.511
 7FS  C7   C8   single    1.529  0.020  1.529
 7FS  C7   C9   single    1.529  0.020  1.529
 7FS  C2   H22  single    0.930  0.020  1.080
 7FS  C3   H23  single    0.930  0.020  1.080
 7FS  C5   H27  single    0.930  0.020  1.080
 7FS  C6   H28  single    0.930  0.020  1.080
 7FS  C7   H29  single    0.970  0.020  1.090
 7FS  C8   H30  single    0.970  0.020  1.090
 7FS  C8   H31  single    0.970  0.020  1.090
 7FS  C8   H32  single    0.970  0.020  1.090
 7FS  C9   H33  single    0.970  0.020  1.090
 7FS  C9   H34  single    0.970  0.020  1.090
 7FS  C9   H35  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
 7FS  H1   C01  C06  119.91  3.000
 7FS  H1   C01  C02  120.67  3.000
 7FS  C06  C01  C02  119.43  3.000
 7FS  O01  C02  C03  118.11  3.000
 7FS  O01  C02  C01  122.85  3.000
 7FS  C03  C02  C01  119.04  3.000
 7FS  H2   C03  C04  119.46  3.000
 7FS  H2   C03  C02  119.18  3.000
 7FS  C04  C03  C02  121.36  3.000
 7FS  C07  C04  C05  121.75  3.000
 7FS  C05  C04  C03  120.14  3.000
 7FS  C07  C04  C03  118.11  3.000
 7FS  C10  C05  C06  121.05  3.000
 7FS  C06  C05  C04  117.54  3.000
 7FS  C10  C05  C04  121.32  3.000
 7FS  H3   C06  C05  119.81  3.000
 7FS  H3   C06  C01  117.68  3.000
 7FS  C05  C06  C01  122.50  3.000
 7FS  H5   C07  H4   105.78  3.000
 7FS  H5   C07  C08  110.68  3.000
 7FS  H4   C07  C08  108.91  3.000
 7FS  H5   C07  C04  109.54  3.000
 7FS  H4   C07  C04  108.48  3.000
 7FS  C08  C07  C04  113.16  3.000
 7FS  H7   C08  H6   106.75  3.000
 7FS  H7   C08  C09  109.58  3.000
 7FS  H6   C08  C09  110.84  3.000
 7FS  H7   C08  C07  110.46  3.000
 7FS  H6   C08  C07  109.36  3.000
 7FS  C09  C08  C07  109.81  3.000
 7FS  H8   C09  C11  109.66  3.000
 7FS  H8   C09  C10  108.90  3.000
 7FS  C11  C09  C10  108.04  3.000
 7FS  H8   C09  C08  107.26  3.000
 7FS  C10  C09  C08  109.37  3.000
 7FS  C11  C09  C08  113.55  3.000
 7FS  H9   C10  C14  106.37  3.000
 7FS  H9   C10  C09  105.75  3.000
 7FS  C14  C10  C09  111.34  3.000
 7FS  H9   C10  C05  106.82  3.000
 7FS  C14  C10  C05  114.17  3.000
 7FS  C09  C10  C05  111.77  3.000
 7FS  H10  C11  C15  106.60  3.000
 7FS  H10  C11  C12  105.89  3.000
 7FS  C15  C11  C12  104.25  3.000
 7FS  H10  C11  C09  105.99  3.000
 7FS  C12  C11  C09  113.11  3.000
 7FS  C15  C11  C09  120.08  3.000
 7FS  C18  C12  C17  110.26  3.000
 7FS  C17  C12  C13  115.44  3.000
 7FS  C18  C12  C13  110.05  3.000
 7FS  C13  C12  C11  108.92  3.000
 7FS  C17  C12  C11   99.07  3.000
 7FS  C18  C12  C11  112.77  3.000
 7FS  H12  C13  H11  106.48  3.000
 7FS  H12  C13  C14  108.83  3.000
 7FS  H11  C13  C14  109.90  3.000
 7FS  H12  C13  C12  109.06  3.000
 7FS  H11  C13  C12  110.87  3.000
 7FS  C14  C13  C12  111.54  3.000
 7FS  H14  C14  H13  105.89  3.000
 7FS  H14  C14  C13  110.59  3.000
 7FS  H13  C14  C13  108.03  3.000
 7FS  H14  C14  C10  109.54  3.000
 7FS  H13  C14  C10  110.36  3.000
 7FS  C13  C14  C10  112.23  3.000
 7FS  H16  C15  H15  106.63  3.000
 7FS  H16  C15  C16  112.22  3.000
 7FS  H15  C15  C16  111.11  3.000
 7FS  H16  C15  C11  111.89  3.000
 7FS  H15  C15  C11  111.25  3.000
 7FS  C16  C15  C11  103.85  3.000
 7FS  H18  C16  H17  106.62  3.000
 7FS  H18  C16  C17  111.24  3.000
 7FS  H17  C16  C17  109.86  3.000
 7FS  H18  C16  C15  112.16  3.000
 7FS  H17  C16  C15  111.30  3.000
 7FS  C17  C16  C15  105.72  3.000
 7FS  H19  C17  N01  107.35  3.000
 7FS  H19  C17  C16  108.54  3.000
 7FS  N01  C17  C16  116.22  3.000
 7FS  H19  C17  C12  106.20  3.000
 7FS  N01  C17  C12  114.35  3.000
 7FS  C16  C17  C12  103.67  3.000
 7FS  H20  O01  C02  110.14  3.000
 7FS  C1   N01  H21  112.76  3.000
 7FS  C1   N01  C17  121.87  3.000
 7FS  H21  N01  C17  114.10  3.000
 7FS  H26  C18  H25  105.96  3.000
 7FS  H26  C18  H24  106.84  3.000
 7FS  H25  C18  H24  107.61  3.000
 7FS  H26  C18  C12  112.53  3.000
 7FS  H25  C18  C12  110.61  3.000
 7FS  H24  C18  C12  112.91  3.000
 7FS  C6   C1   C2   117.28  3.000
 7FS  C6   C1   N01  123.15  3.000
 7FS  C2   C1   N01  119.54  3.000
 7FS  H22  C2   C3   119.53  3.000
 7FS  H22  C2   C1   119.34  3.000
 7FS  C3   C2   C1   121.13  3.000
 7FS  H23  C3   C4   119.40  3.000
 7FS  H23  C3   C2   118.72  3.000
 7FS  C4   C3   C2   121.88  3.000
 7FS  C7   C4   C5   121.80  3.000
 7FS  C7   C4   C3   121.43  3.000
 7FS  C5   C4   C3   116.77  3.000
 7FS  H27  C5   C6   117.97  3.000
 7FS  H27  C5   C4   119.79  3.000
 7FS  C6   C5   C4   122.24  3.000
 7FS  H28  C6   C5   118.67  3.000
 7FS  H28  C6   C1   120.63  3.000
 7FS  C5   C6   C1   120.70  3.000
 7FS  H29  C7   C9   107.65  3.000
 7FS  H29  C7   C8   107.63  3.000
 7FS  C9   C7   C8   110.64  3.000
 7FS  H29  C7   C4   107.24  3.000
 7FS  C9   C7   C4   111.81  3.000
 7FS  C8   C7   C4   111.63  3.000
 7FS  H32  C8   H31  107.89  3.000
 7FS  H32  C8   H30  107.78  3.000
 7FS  H31  C8   H30  107.42  3.000
 7FS  H32  C8   C7   111.47  3.000
 7FS  H31  C8   C7   110.81  3.000
 7FS  H30  C8   C7   111.28  3.000
 7FS  H35  C9   H34  107.37  3.000
 7FS  H35  C9   H33  107.76  3.000
 7FS  H34  C9   H33  107.95  3.000
 7FS  H35  C9   C7   111.34  3.000
 7FS  H34  C9   C7   110.79  3.000
 7FS  H33  C9   C7   111.46  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
 7FS  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 7FS  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 7FS  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 7FS  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 7FS  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 7FS  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 7FS  CONST_07  C4   C3   C2   C1     0.00   0.0  0
 7FS  CONST_08  C4   C5   C6   C1     0.00   0.0  0
 7FS  CONST_09  C5   C6   C1   C2     0.00   0.0  0
 7FS  CONST_10  C5   C4   C3   C2     0.00   0.0  0
 7FS  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 7FS  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 7FS  CONST_13  O01  C02  C03  C04  180.00   0.0  0
 7FS  CONST_14  O01  C02  C01  C06  180.00   0.0  0
 7FS  CONST_15  C3   C2   C1   N01  180.00   0.0  0
 7FS  CONST_16  C5   C6   C1   N01  180.00   0.0  0
 7FS  CONST_17  C7   C4   C3   C2   180.00   0.0  0
 7FS  CONST_18  C7   C4   C5   C6   180.00   0.0  0
 7FS  CONST_21  H2   C03  C02  C01  180.00   0.0  0
 7FS  CONST_22  H3   C06  C01  C02  180.00   0.0  0
 7FS  CONST_23  H1   C01  C02  C03  180.00   0.0  0
 7FS  CONST_24  H23  C3   C2   C1   180.00   0.0  0
 7FS  CONST_25  H27  C5   C6   C1   180.00   0.0  0
 7FS  CONST_26  H28  C6   C1   C2   180.00   0.0  0
 7FS  CONST_27  H22  C2   C3   C4   180.00   0.0  0
 7FS  Var_01    C08  C07  C04  C03  163.63  30.0  1
 7FS  Var_02    C09  C08  C07  C04   47.64  30.0  1
 7FS  Var_03    C12  C13  C14  C10  -53.75  30.0  1
 7FS  Var_04    C17  C16  C15  C11    4.72  30.0  1
 7FS  Var_05    C8   C7   C4   C3   116.00  30.0  2
 7FS  Var_06    H30  C8   C7   C4    63.10  30.0  3
 7FS  Var_07    H33  C9   C7   C4    56.49  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
 7FS  chir_01  C09  C08  C11  C10  negativ
 7FS  chir_02  C10  C14  C05  C09  positiv
 7FS  chir_03  C11  C12  C09  C15  positiv
 7FS  chir_04  C12  C17  C11  C13  positiv
 7FS  chir_05  C17  N01  C12  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
 7FS  plan-1  N01  0.020
 7FS  plan-1  C1   0.020
 7FS  plan-1  C2   0.020
 7FS  plan-1  C3   0.020
 7FS  plan-1  C4   0.020
 7FS  plan-1  C5   0.020
 7FS  plan-1  C6   0.020
 7FS  plan-1  C7   0.020
 7FS  plan-1  H22  0.020
 7FS  plan-1  H23  0.020
 7FS  plan-1  H27  0.020
 7FS  plan-1  H28  0.020
 7FS  plan-2  C01  0.020
 7FS  plan-2  C02  0.020
 7FS  plan-2  C03  0.020
 7FS  plan-2  C04  0.020
 7FS  plan-2  C05  0.020
 7FS  plan-2  C06  0.020
 7FS  plan-2  C07  0.020
 7FS  plan-2  C10  0.020
 7FS  plan-2  O01  0.020
 7FS  plan-2  H1   0.020
 7FS  plan-2  H2   0.020
 7FS  plan-2  H3   0.020
 7FS  plan-3  C17  0.020
 7FS  plan-3  N01  0.020
 7FS  plan-3  H21  0.020
 7FS  plan-3  C1   0.020

