# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:46:58 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)CC#N
#
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
 CTF  CTF  '(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate'  ligand  56  28  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CTF
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
 CTF  C1    C  CR6   0   0.235   3.2189   0.0531   0.4562
 CTF  O1    O  OS    0  -0.639   5.3584  -0.4192  -1.4816
 CTF  O2    O  OS    0  -0.632   6.8974   0.0452   0.4451
 CTF  C2    C  CR6   0   0.376   2.6446  -1.1787   0.1353
 CTF  C3    C  CR16  0  -0.483   1.2915  -1.2020  -0.1734
 CTF  C4    C  CR6   0   0.144   0.5076  -0.0437  -0.1629
 CTF  S1    S  S     0   1.568   5.6836   0.3189  -0.2856
 CTF  N1    N  NC2   0  -0.892   5.4763   1.8993  -0.6288
 CTF  O3    O  OC2   0  -0.596   4.5487   0.0830   0.8436
 CTF  C5    C  CR6   0   0.030   1.1058   1.1786   0.1519
 CTF  C6    C  CR16  0  -0.329   2.4647   1.2033   0.4615
 CTF  O4    O  O2    0  -0.461   3.4500  -2.2505   0.1742
 CTF  C7    C  CH3   0  -0.441   2.8984  -3.5176  -0.1255
 CTF  C8    C  CH1   0  -0.266  -0.9695  -0.1156  -0.5098
 CTF  C9    C  CH1   0  -0.245  -1.7303   1.0860   0.0771
 CTF  C10   C  CH2   0  -0.430  -1.0603   2.3715  -0.3837
 CTF  C11   C  CH2   0  -0.502   0.3379   2.4747   0.2048
 CTF  C12   C  CH2   0  -0.457  -1.6270  -1.4519  -0.1357
 CTF  C13   C  CH2   0  -0.407  -3.1224  -1.4905  -0.4641
 CTF  C14   C  CT    0  -0.058  -3.8577  -0.3075   0.1537
 CTF  C15   C  CH1   0  -0.181  -3.1873   0.9856  -0.3338
 CTF  C16   C  CH3   0  -0.694  -3.8720  -0.4275   1.6823
 CTF  C17   C  CH1   0  -0.218  -5.2828  -0.0627  -0.3712
 CTF  C18   C  CH2   0  -0.444  -5.5532   1.4171  -0.0257
 CTF  C19   C  CH2   0  -0.445  -4.1635   2.0892   0.0741
 CTF  C20   C  CH2   0  -0.559  -6.3428  -1.0272   0.1629
 CTF  C21   C  CSP   0   0.124  -7.6433  -0.7790  -0.4395
 CTF  N2    N  NS    0  -0.279  -8.6669  -0.5751  -0.9253
 CTF  H3    H  HCR6  0   0.273   0.8314  -2.1447  -0.4324
 CTF  HN1   H  HNC2  0   0.428   5.8909   2.5332   0.0448
 CTF  HN1A  H  HNC2  0   0.432   5.7232   2.1354  -1.5826
 CTF  H6    H  HCR6  0   0.261   2.9381   2.1408   0.7272
 CTF  H7    H  HCH3  0   0.230   2.1018  -3.7913   0.5712
 CTF  H7A   H  HCH3  0   0.231   2.5070  -3.5615  -1.1449
 CTF  H7B   H  HCH3  0   0.263   3.7089  -4.2353  -0.0292
 CTF  H8    H  HCH1  0   0.238  -1.0466  -0.0187  -1.6035
 CTF  H9    H  HCH1  0   0.221  -1.6624   1.0472   1.1725
 CTF  H10   H  HCH2  0   0.218  -1.0183   2.3855  -1.4784
 CTF  H10A  H  HCH2  0   0.242  -1.6430   3.2439  -0.0803
 CTF  H11   H  HCH2  0   0.242   0.2626   2.7931   1.2499
 CTF  H11A  H  HCH2  0   0.248   0.9070   3.2573  -0.3034
 CTF  H12   H  HCH2  0   0.242  -1.1462  -2.2722  -0.6714
 CTF  H12A  H  HCH2  0   0.228  -1.4667  -1.6515   0.9276
 CTF  H13   H  HCH2  0   0.221  -3.2534  -1.4650  -1.5520
 CTF  H13A  H  HCH2  0   0.229  -3.5408  -2.4418  -0.1212
 CTF  H15   H  HCH1  0   0.215  -3.2027   0.9365  -1.4337
 CTF  H16   H  HCH3  0   0.245  -2.8707  -0.4147   2.1092
 CTF  H16A  H  HCH3  0   0.239  -4.4344   0.3767   2.1593
 CTF  H16B  H  HCH3  0   0.235  -4.3290  -1.3716   1.9861
 CTF  H17   H  HCH1  0   0.250  -5.2538  -0.1746  -1.4608
 CTF  H18   H  HCH2  0   0.244  -6.1827   1.8888  -0.7812
 CTF  H18A  H  HCH2  0   0.231  -6.0938   1.4946   0.9209
 CTF  H19   H  HCH2  0   0.225  -3.9662   2.4338   1.0922
 CTF  H19A  H  HCH2  0   0.236  -4.0879   2.9634  -0.5735
 CTF  H20   H  HCH2  0   0.312  -6.0731  -2.0658  -0.0446
 CTF  H20A  H  HCH2  0   0.303  -6.4570  -0.9331   1.2451

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
 CTF  C1   C2    aromatic  1.397  0.020  1.397
 CTF  C1   O3    single    1.385  0.020  1.385
 CTF  C1   C6    aromatic  1.375  0.020  1.375
 CTF  O1   S1    deloc     1.443  0.020  1.443
 CTF  O2   S1    deloc     1.443  0.020  1.443
 CTF  C2   C3    aromatic  1.388  0.020  1.388
 CTF  C2   O4    single    1.341  0.020  1.341
 CTF  C3   C4    aromatic  1.399  0.020  1.399
 CTF  C4   C5    aromatic  1.397  0.020  1.397
 CTF  C4   C8    single    1.519  0.020  1.519
 CTF  S1   N1    single    1.630  0.020  1.630
 CTF  S1   O3    single    1.618  0.020  1.618
 CTF  C5   C6    aromatic  1.394  0.020  1.394
 CTF  C5   C11   single    1.507  0.020  1.507
 CTF  O4   C7    single    1.414  0.020  1.414
 CTF  C8   C9    single    1.539  0.020  1.539
 CTF  C8   C12   single    1.536  0.020  1.536
 CTF  C9   C10   single    1.521  0.020  1.521
 CTF  C9   C15   single    1.517  0.020  1.517
 CTF  C10  C11   single    1.520  0.020  1.520
 CTF  C12  C13   single    1.532  0.020  1.532
 CTF  C13  C14   single    1.524  0.020  1.524
 CTF  C14  C15   single    1.536  0.020  1.536
 CTF  C14  C16   single    1.533  0.020  1.533
 CTF  C14  C17   single    1.538  0.020  1.538
 CTF  C15  C19   single    1.529  0.020  1.529
 CTF  C17  C18   single    1.544  0.020  1.544
 CTF  C17  C20   single    1.529  0.020  1.529
 CTF  C18  C19   single    1.547  0.020  1.547
 CTF  C20  C21   single    1.455  0.020  1.455
 CTF  C21  N2    triple    1.151  0.020  1.151
 CTF  C3   H3    single    0.930  0.020  1.080
 CTF  N1   HN1   single    0.890  0.020  1.040
 CTF  N1   HN1A  single    0.890  0.020  1.040
 CTF  C6   H6    single    0.930  0.020  1.080
 CTF  C7   H7    single    0.970  0.020  1.090
 CTF  C7   H7A   single    0.970  0.020  1.090
 CTF  C7   H7B   single    0.970  0.020  1.090
 CTF  C8   H8    single    0.970  0.020  1.090
 CTF  C9   H9    single    0.970  0.020  1.090
 CTF  C10  H10   single    0.970  0.020  1.090
 CTF  C10  H10A  single    0.970  0.020  1.090
 CTF  C11  H11   single    0.970  0.020  1.090
 CTF  C11  H11A  single    0.970  0.020  1.090
 CTF  C12  H12   single    0.970  0.020  1.090
 CTF  C12  H12A  single    0.970  0.020  1.090
 CTF  C13  H13   single    0.970  0.020  1.090
 CTF  C13  H13A  single    0.970  0.020  1.090
 CTF  C15  H15   single    0.970  0.020  1.090
 CTF  C16  H16   single    0.970  0.020  1.090
 CTF  C16  H16A  single    0.970  0.020  1.090
 CTF  C16  H16B  single    0.970  0.020  1.090
 CTF  C17  H17   single    0.970  0.020  1.090
 CTF  C18  H18   single    0.970  0.020  1.090
 CTF  C18  H18A  single    0.970  0.020  1.090
 CTF  C19  H19   single    0.970  0.020  1.090
 CTF  C19  H19A  single    0.970  0.020  1.090
 CTF  C20  H20   single    0.970  0.020  1.090
 CTF  C20  H20A  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
 CTF  C6    C1   O3    120.48  3.000
 CTF  C6    C1   C2    120.86  3.000
 CTF  O3    C1   C2    118.56  3.000
 CTF  O4    C2   C3    125.34  3.000
 CTF  O4    C2   C1    116.82  3.000
 CTF  C3    C2   C1    117.82  3.000
 CTF  H3    C3   C4    119.06  3.000
 CTF  H3    C3   C2    118.88  3.000
 CTF  C4    C3   C2    122.06  3.000
 CTF  C8    C4   C5    120.62  3.000
 CTF  C8    C4   C3    120.27  3.000
 CTF  C5    C4   C3    119.11  3.000
 CTF  O3    S1   N1    101.48  3.000
 CTF  O3    S1   O2    102.06  3.000
 CTF  N1    S1   O2    113.42  3.000
 CTF  O3    S1   O1    110.23  3.000
 CTF  N1    S1   O1    107.02  3.000
 CTF  O2    S1   O1    120.83  3.000
 CTF  HN1A  N1   HN1   112.35  3.000
 CTF  HN1A  N1   S1    113.15  3.000
 CTF  HN1   N1   S1    114.47  3.000
 CTF  S1    O3   C1    118.77  3.000
 CTF  C11   C5   C6    118.27  3.000
 CTF  C11   C5   C4    122.83  3.000
 CTF  C6    C5   C4    118.88  3.000
 CTF  H6    C6   C5    119.72  3.000
 CTF  H6    C6   C1    119.01  3.000
 CTF  C5    C6   C1    121.26  3.000
 CTF  C7    O4   C2    118.40  3.000
 CTF  H7B   C7   H7A   108.86  3.000
 CTF  H7B   C7   H7    108.76  3.000
 CTF  H7A   C7   H7    108.87  3.000
 CTF  H7B   C7   O4    106.39  3.000
 CTF  H7A   C7   O4    111.92  3.000
 CTF  H7    C7   O4    111.94  3.000
 CTF  H8    C8   C12   106.79  3.000
 CTF  H8    C8   C9    106.00  3.000
 CTF  C12   C8   C9    112.02  3.000
 CTF  H8    C8   C4    106.91  3.000
 CTF  C12   C8   C4    113.70  3.000
 CTF  C9    C8   C4    110.90  3.000
 CTF  H9    C9   C15   109.10  3.000
 CTF  H9    C9   C10   107.75  3.000
 CTF  C15   C9   C10   113.39  3.000
 CTF  H9    C9   C8    108.80  3.000
 CTF  C15   C9   C8    108.65  3.000
 CTF  C10   C9   C8    109.06  3.000
 CTF  H10A  C10  H10   106.73  3.000
 CTF  H10A  C10  C11   109.20  3.000
 CTF  H10   C10  C11   110.52  3.000
 CTF  H10A  C10  C9    110.85  3.000
 CTF  H10   C10  C9    109.29  3.000
 CTF  C11   C10  C9    110.20  3.000
 CTF  H11A  C11  H11   105.74  3.000
 CTF  H11A  C11  C10   110.33  3.000
 CTF  H11   C11  C10   109.02  3.000
 CTF  H11A  C11  C5    109.52  3.000
 CTF  H11   C11  C5    108.57  3.000
 CTF  C10   C11  C5    113.36  3.000
 CTF  H12A  C12  H12   105.99  3.000
 CTF  H12A  C12  C13   110.30  3.000
 CTF  H12   C12  C13   107.82  3.000
 CTF  H12A  C12  C8    109.45  3.000
 CTF  H12   C12  C8    110.23  3.000
 CTF  C13   C12  C8    112.81  3.000
 CTF  H13A  C13  H13   106.59  3.000
 CTF  H13A  C13  C14   111.30  3.000
 CTF  H13   C13  C14   109.07  3.000
 CTF  H13A  C13  C12   109.15  3.000
 CTF  H13   C13  C12   109.21  3.000
 CTF  C14   C13  C12   111.39  3.000
 CTF  C17   C14  C16   110.12  3.000
 CTF  C17   C14  C15    99.33  3.000
 CTF  C16   C14  C15   112.72  3.000
 CTF  C17   C14  C13   115.61  3.000
 CTF  C16   C14  C13   110.36  3.000
 CTF  C15   C14  C13   108.32  3.000
 CTF  H15   C15  C19   106.85  3.000
 CTF  H15   C15  C14   105.86  3.000
 CTF  C19   C15  C14   104.14  3.000
 CTF  H15   C15  C9    106.68  3.000
 CTF  C19   C15  C9    119.55  3.000
 CTF  C14   C15  C9    112.89  3.000
 CTF  H16B  C16  H16A  107.45  3.000
 CTF  H16B  C16  H16   106.62  3.000
 CTF  H16A  C16  H16   107.10  3.000
 CTF  H16B  C16  C14   110.41  3.000
 CTF  H16A  C16  C14   112.52  3.000
 CTF  H16   C16  C14   112.42  3.000
 CTF  H17   C17  C20   107.54  3.000
 CTF  H17   C17  C18   108.97  3.000
 CTF  C20   C17  C18   113.89  3.000
 CTF  H17   C17  C14   107.37  3.000
 CTF  C20   C17  C14   114.99  3.000
 CTF  C18   C17  C14   103.80  3.000
 CTF  H18A  C18  H18   106.49  3.000
 CTF  H18A  C18  C19   110.96  3.000
 CTF  H18   C18  C19   112.05  3.000
 CTF  H18A  C18  C17   110.40  3.000
 CTF  H18   C18  C17   111.14  3.000
 CTF  C19   C18  C17   105.88  3.000
 CTF  H19A  C19  H19   106.73  3.000
 CTF  H19A  C19  C18   111.85  3.000
 CTF  H19   C19  C18   111.06  3.000
 CTF  H19A  C19  C15   112.08  3.000
 CTF  H19   C19  C15   111.16  3.000
 CTF  C18   C19  C15   104.05  3.000
 CTF  H20A  C20  H20   107.20  3.000
 CTF  H20A  C20  C21   107.59  3.000
 CTF  H20   C20  C21   107.70  3.000
 CTF  H20A  C20  C17   111.36  3.000
 CTF  H20   C20  C17   111.22  3.000
 CTF  C21   C20  C17   111.56  3.000
 CTF  N2    C21  C20   180.00  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
 CTF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 CTF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 CTF  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 CTF  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 CTF  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 CTF  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 CTF  CONST_07  O3   C1   C2   C3    180.00   0.0  0
 CTF  CONST_08  O4   C2   C3   C4    180.00   0.0  0
 CTF  CONST_09  C5   C6   C1   O3    180.00   0.0  0
 CTF  CONST_10  O4   C2   C1   C6    180.00   0.0  0
 CTF  CONST_11  H3   C3   C2   C1    180.00   0.0  0
 CTF  CONST_12  H6   C6   C1   C2    180.00   0.0  0
 CTF  Var_01    C10  C11  C5   C4    -11.68  30.0  1
 CTF  Var_02    C9   C10  C11  C5     43.16  30.0  1
 CTF  Var_03    C14  C13  C12  C8    -53.41  30.0  1
 CTF  Var_04    C17  C18  C19  C15     4.56  30.0  1
 CTF  Var_05    C6   C1   O3   S1    -91.61  30.0  1
 CTF  Var_06    O1   S1   O3   C1    -40.48  30.0  1
 CTF  Var_07    H7   C7   O4   C2    -60.90  30.0  3
 CTF  Var_08    HN1  N1   S1   O1   -165.32  30.0  3
 CTF  Var_09    H20  C20  C21  N2   -108.70  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
 CTF  chir_01  C8   C4   C9   C12  positiv
 CTF  chir_02  C9   C8   C10  C15  negativ
 CTF  chir_03  C14  C17  C15  C13  positiv
 CTF  chir_04  C15  C19  C14  C9   positiv
 CTF  chir_05  C17  C14  C18  C20  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
 CTF  plan-1  C1   0.020
 CTF  plan-1  C2   0.020
 CTF  plan-1  C3   0.020
 CTF  plan-1  C4   0.020
 CTF  plan-1  O3   0.020
 CTF  plan-1  C5   0.020
 CTF  plan-1  C6   0.020
 CTF  plan-1  O4   0.020
 CTF  plan-1  C8   0.020
 CTF  plan-1  C11  0.020
 CTF  plan-1  H3   0.020
 CTF  plan-1  H6   0.020

