# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:43:25 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (9beta,14beta,17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O
#
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
 WZA  WZA  '(9beta,14beta,17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl sulfamate'  ligand  53  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WZA
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
 WZA  C1    C  CR6   0   0.236   2.7050   0.0631   0.4910
 WZA  O1    O  OS    0  -0.639   4.6817  -0.0940  -1.5868
 WZA  O2    O  OS    0  -0.630   6.3671   0.0498   0.2653
 WZA  C2    C  CR6   0   0.372   2.1768  -1.1790   0.1318
 WZA  C3    C  CR16  0  -0.479   0.8201  -1.2502  -0.1479
 WZA  C4    C  CR6   0   0.146  -0.0099  -0.1263  -0.0828
 WZA  S1    S  S     0   1.565   5.1194   0.4630  -0.3300
 WZA  N1    N  NC2   0  -0.889   4.9555   2.0843  -0.4436
 WZA  O3    O  OC2   0  -0.596   4.0457   0.1279   0.8344
 WZA  C5    C  CR6   0   0.029   0.5436   1.1096   0.2590
 WZA  C6    C  CR16  0  -0.335   1.9062   1.1811   0.5481
 WZA  O4    O  O2    0  -0.461   3.0321  -2.2115   0.1007
 WZA  C7    C  CH3   0  -0.440   2.5395  -3.4802  -0.2835
 WZA  C8    C  CH1   0  -0.269  -1.4816  -0.2544  -0.4327
 WZA  C10   C  CH2   0  -0.430  -1.6273   2.2403  -0.3482
 WZA  C11   C  CH2   0  -0.503  -0.2769   2.3716   0.3370
 WZA  C12   C  CH2   0  -0.453  -2.1110  -1.5840   0.0090
 WZA  C13   C  CH2   0  -0.406  -3.5887  -1.6938  -0.3804
 WZA  C14   C  CT    0  -0.104  -4.3940  -0.4891   0.0947
 WZA  C15   C  CH1   0   0.103  -5.7675  -0.3175  -0.5595
 WZA  C16   C  CH3   0  -0.671  -4.5329  -0.5108   1.6198
 WZA  C17   C  CH1   0  -0.193  -3.7194   0.7889  -0.4236
 WZA  C18   C  CH2   0  -0.451  -4.7503   1.8911  -0.1630
 WZA  C19   C  CH2   0  -0.488  -6.1093   1.1681  -0.3128
 WZA  CAW   C  CH1   0  -0.235  -2.2969   0.9441   0.0799
 WZA  OAF   O  OH1   0  -0.675  -6.7142  -1.2321  -0.0635
 WZA  H6    H  HCR6  0   0.263   2.3469   2.1301   0.8292
 WZA  H3    H  HCR6  0   0.275   0.3941  -2.2002  -0.4373
 WZA  H8    H  HCH1  0   0.236  -1.5454  -0.2214  -1.5311
 WZA  H11N  H  HNC2  0   0.426   5.4106   2.5978   0.3032
 WZA  H12N  H  HNC2  0   0.431   5.2160   2.4406  -1.3562
 WZA  H111  H  HCH2  0   0.242  -0.4338   2.6293   1.3900
 WZA  H112  H  HCH2  0   0.247   0.2905   3.2013  -0.0915
 WZA  H71C  H  HCH3  0   0.230   1.7717  -3.8452   0.4034
 WZA  H72C  H  HCH3  0   0.231   2.1298  -3.4675  -1.2966
 WZA  H73C  H  HCH3  0   0.263   3.3869  -4.1602  -0.2549
 WZA  H121  H  HCH2  0   0.240  -1.5845  -2.4253  -0.4450
 WZA  H122  H  HCH2  0   0.225  -1.9875  -1.6997   1.0898
 WZA  HAW   H  HCH1  0   0.220  -2.2997   0.9226   1.1784
 WZA  H101  H  HCH2  0   0.241  -2.2492   3.1010  -0.0917
 WZA  H102  H  HCH2  0   0.217  -1.5060   2.2518  -1.4371
 WZA  H131  H  HCH2  0   0.216  -3.6641  -1.7660  -1.4717
 WZA  H132  H  HCH2  0   0.228  -4.0006  -2.6245   0.0206
 WZA  H15   H  HCH1  0   0.195  -5.6308  -0.4704  -1.6416
 WZA  H161  H  HCH3  0   0.230  -3.5664  -0.5534   2.1213
 WZA  H162  H  HCH3  0   0.231  -5.0528   0.3658   2.0084
 WZA  H163  H  HCH3  0   0.232  -5.0940  -1.3901   1.9380
 WZA  H17   H  HCH1  0   0.214  -3.6493   0.6765  -1.5167
 WZA  H191  H  HCH2  0   0.233  -6.7089   1.5803  -1.1262
 WZA  H192  H  HCH2  0   0.228  -6.7070   1.2580   0.5969
 WZA  HAF   H  HOH1  0   0.447  -7.5443  -1.0848  -0.5266
 WZA  H181  H  HCH2  0   0.223  -4.6375   2.3111   0.8393
 WZA  H182  H  HCH2  0   0.233  -4.6435   2.7191  -0.8646

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
 WZA  C1   C2    aromatic  1.397  0.020  1.397
 WZA  C1   O3    single    1.385  0.020  1.385
 WZA  C1   C6    aromatic  1.375  0.020  1.375
 WZA  O1   S1    deloc     1.443  0.020  1.443
 WZA  O2   S1    deloc     1.443  0.020  1.443
 WZA  C2   C3    aromatic  1.387  0.020  1.387
 WZA  C2   O4    single    1.341  0.020  1.341
 WZA  C3   C4    aromatic  1.399  0.020  1.399
 WZA  C4   C5    aromatic  1.397  0.020  1.397
 WZA  C4   C8    single    1.518  0.020  1.518
 WZA  S1   N1    single    1.634  0.020  1.634
 WZA  S1   O3    single    1.619  0.020  1.619
 WZA  C5   C6    aromatic  1.395  0.020  1.395
 WZA  C5   C11   single    1.507  0.020  1.507
 WZA  O4   C7    single    1.414  0.020  1.414
 WZA  C8   C12   single    1.536  0.020  1.536
 WZA  C8   CAW   single    1.538  0.020  1.538
 WZA  C10  C11   single    1.520  0.020  1.520
 WZA  C10  CAW   single    1.521  0.020  1.521
 WZA  C12  C13   single    1.532  0.020  1.532
 WZA  C13  C14   single    1.525  0.020  1.525
 WZA  C14  C15   single    1.531  0.020  1.531
 WZA  C14  C16   single    1.532  0.020  1.532
 WZA  C14  C17   single    1.535  0.020  1.535
 WZA  C15  C19   single    1.544  0.020  1.544
 WZA  C15  OAF   single    1.407  0.020  1.407
 WZA  C17  C18   single    1.531  0.020  1.531
 WZA  C17  CAW   single    1.517  0.020  1.517
 WZA  C18  C19   single    1.547  0.020  1.547
 WZA  C6   H6    single    0.930  0.020  1.080
 WZA  C3   H3    single    0.930  0.020  1.080
 WZA  C8   H8    single    0.970  0.020  1.090
 WZA  N1   H11N  single    0.890  0.020  1.040
 WZA  N1   H12N  single    0.890  0.020  1.040
 WZA  C11  H111  single    0.970  0.020  1.090
 WZA  C11  H112  single    0.970  0.020  1.090
 WZA  C7   H71C  single    0.970  0.020  1.090
 WZA  C7   H72C  single    0.970  0.020  1.090
 WZA  C7   H73C  single    0.970  0.020  1.090
 WZA  C12  H121  single    0.970  0.020  1.090
 WZA  C12  H122  single    0.970  0.020  1.090
 WZA  CAW  HAW   single    0.970  0.020  1.090
 WZA  C10  H101  single    0.970  0.020  1.090
 WZA  C10  H102  single    0.970  0.020  1.090
 WZA  C13  H131  single    0.970  0.020  1.090
 WZA  C13  H132  single    0.970  0.020  1.090
 WZA  C15  H15   single    0.970  0.020  1.090
 WZA  C16  H161  single    0.970  0.020  1.090
 WZA  C16  H162  single    0.970  0.020  1.090
 WZA  C16  H163  single    0.970  0.020  1.090
 WZA  C17  H17   single    0.970  0.020  1.090
 WZA  C19  H191  single    0.970  0.020  1.090
 WZA  C19  H192  single    0.970  0.020  1.090
 WZA  OAF  HAF   single    0.850  0.020  0.980
 WZA  C18  H181  single    0.970  0.020  1.090
 WZA  C18  H182  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
 WZA  C6    C1   O3    120.92  3.000
 WZA  C6    C1   C2    120.93  3.000
 WZA  O3    C1   C2    118.12  3.000
 WZA  O4    C2   C3    125.42  3.000
 WZA  O4    C2   C1    116.71  3.000
 WZA  C3    C2   C1    117.87  3.000
 WZA  H3    C3   C4    119.01  3.000
 WZA  H3    C3   C2    119.00  3.000
 WZA  C4    C3   C2    121.99  3.000
 WZA  C8    C4   C5    121.02  3.000
 WZA  C8    C4   C3    119.78  3.000
 WZA  C5    C4   C3    119.16  3.000
 WZA  O3    S1   N1    100.89  3.000
 WZA  O3    S1   O2    102.56  3.000
 WZA  N1    S1   O2    113.56  3.000
 WZA  O3    S1   O1    110.21  3.000
 WZA  N1    S1   O1    106.98  3.000
 WZA  O2    S1   O1    120.75  3.000
 WZA  H12N  N1   H11N  111.69  3.000
 WZA  H12N  N1   S1    112.69  3.000
 WZA  H11N  N1   S1    113.97  3.000
 WZA  S1    O3   C1    118.24  3.000
 WZA  C11   C5   C6    118.57  3.000
 WZA  C11   C5   C4    122.54  3.000
 WZA  C6    C5   C4    118.90  3.000
 WZA  H6    C6   C5    119.74  3.000
 WZA  H6    C6   C1    119.12  3.000
 WZA  C5    C6   C1    121.15  3.000
 WZA  C7    O4   C2    118.35  3.000
 WZA  H73C  C7   H72C  108.91  3.000
 WZA  H73C  C7   H71C  108.80  3.000
 WZA  H72C  C7   H71C  108.85  3.000
 WZA  H73C  C7   O4    106.41  3.000
 WZA  H72C  C7   O4    111.84  3.000
 WZA  H71C  C7   O4    111.93  3.000
 WZA  H8    C8   CAW   106.18  3.000
 WZA  H8    C8   C12   106.81  3.000
 WZA  CAW   C8   C12   111.20  3.000
 WZA  H8    C8   C4    106.48  3.000
 WZA  CAW   C8   C4    111.80  3.000
 WZA  C12   C8   C4    113.83  3.000
 WZA  H102  C10  H101  106.75  3.000
 WZA  H102  C10  CAW   109.73  3.000
 WZA  H101  C10  CAW   110.78  3.000
 WZA  H102  C10  C11   110.41  3.000
 WZA  H101  C10  C11   109.39  3.000
 WZA  CAW   C10  C11   109.75  3.000
 WZA  H112  C11  H111  105.82  3.000
 WZA  H112  C11  C10   110.50  3.000
 WZA  H111  C11  C10   109.06  3.000
 WZA  H112  C11  C5    109.44  3.000
 WZA  H111  C11  C5    108.95  3.000
 WZA  C10   C11  C5    112.83  3.000
 WZA  H122  C12  H121  105.96  3.000
 WZA  H122  C12  C13   110.63  3.000
 WZA  H121  C12  C13   107.72  3.000
 WZA  H122  C12  C8    109.24  3.000
 WZA  H121  C12  C8    110.48  3.000
 WZA  C13   C12  C8    112.60  3.000
 WZA  H132  C13  H131  106.44  3.000
 WZA  H132  C13  C14   111.05  3.000
 WZA  H131  C13  C14   109.02  3.000
 WZA  H132  C13  C12   109.33  3.000
 WZA  H131  C13  C12   108.91  3.000
 WZA  C14   C13  C12   111.93  3.000
 WZA  C17   C14  C16   112.82  3.000
 WZA  C17   C14  C15    99.02  3.000
 WZA  C16   C14  C15   110.23  3.000
 WZA  C17   C14  C13   108.69  3.000
 WZA  C16   C14  C13   110.30  3.000
 WZA  C15   C14  C13   115.42  3.000
 WZA  H15   C15  OAF   109.86  3.000
 WZA  H15   C15  C19   108.54  3.000
 WZA  OAF   C15  C19   114.85  3.000
 WZA  H15   C15  C14   107.03  3.000
 WZA  OAF   C15  C14   112.35  3.000
 WZA  C19   C15  C14   103.77  3.000
 WZA  H163  C16  H162  107.38  3.000
 WZA  H163  C16  H161  106.89  3.000
 WZA  H162  C16  H161  106.87  3.000
 WZA  H163  C16  C14   110.41  3.000
 WZA  H162  C16  C14   112.75  3.000
 WZA  H161  C16  C14   112.24  3.000
 WZA  H17   C17  CAW   106.28  3.000
 WZA  H17   C17  C18   106.58  3.000
 WZA  CAW   C17  C18   120.07  3.000
 WZA  H17   C17  C14   106.15  3.000
 WZA  CAW   C17  C14   112.65  3.000
 WZA  C18   C17  C14   104.23  3.000
 WZA  H182  C18  H181  106.75  3.000
 WZA  H182  C18  C19   112.25  3.000
 WZA  H181  C18  C19   111.05  3.000
 WZA  H182  C18  C17   111.78  3.000
 WZA  H181  C18  C17   111.30  3.000
 WZA  C19   C18  C17   103.80  3.000
 WZA  H192  C19  H191  106.80  3.000
 WZA  H192  C19  C18   111.20  3.000
 WZA  H191  C19  C18   112.23  3.000
 WZA  H192  C19  C15   109.47  3.000
 WZA  H191  C19  C15   111.46  3.000
 WZA  C18   C19  C15   105.71  3.000
 WZA  HAW   CAW  C17   109.12  3.000
 WZA  HAW   CAW  C10   107.42  3.000
 WZA  C17   CAW  C10   114.00  3.000
 WZA  HAW   CAW  C8    108.63  3.000
 WZA  C17   CAW  C8    107.87  3.000
 WZA  C10   CAW  C8    109.70  3.000
 WZA  HAF   OAF  C15   108.15  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
 WZA  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 WZA  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 WZA  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 WZA  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 WZA  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 WZA  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 WZA  CONST_07  O3    C1   C2   C3    180.00   0.0  0
 WZA  CONST_08  O4    C2   C3   C4    180.00   0.0  0
 WZA  CONST_09  C5    C6   C1   O3    180.00   0.0  0
 WZA  CONST_10  O4    C2   C1   C6    180.00   0.0  0
 WZA  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 WZA  CONST_12  H6    C6   C1   C2    180.00   0.0  0
 WZA  Var_01    C10   C11  C5   C4    -15.85  30.0  1
 WZA  Var_02    CAW   C10  C11  C5     47.10  30.0  1
 WZA  Var_03    C14   C13  C12  C8    -52.50  30.0  1
 WZA  Var_04    C17   C18  C19  C15     3.53  30.0  1
 WZA  Var_05    C6    C1   O3   S1    -90.29  30.0  1
 WZA  Var_06    O1    S1   O3   C1    -33.29  30.0  2
 WZA  Var_07    H71C  C7   O4   C2    -62.03  30.0  3
 WZA  Var_08    H11N  N1   S1   O1   -167.89  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
 WZA  chir_01  C8   C4   C12  CAW  negativ
 WZA  chir_02  C14  C17  C15  C13  negativ
 WZA  chir_03  C15  OAF  C14  C19  positiv
 WZA  chir_04  C17  C14  C18  CAW  negativ
 WZA  chir_05  CAW  C17  C10  C8   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
 WZA  plan-1  C1   0.020
 WZA  plan-1  C2   0.020
 WZA  plan-1  C3   0.020
 WZA  plan-1  C4   0.020
 WZA  plan-1  O3   0.020
 WZA  plan-1  C5   0.020
 WZA  plan-1  C6   0.020
 WZA  plan-1  O4   0.020
 WZA  plan-1  C8   0.020
 WZA  plan-1  C11  0.020
 WZA  plan-1  H6   0.020
 WZA  plan-1  H3   0.020

