# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:17:25 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[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
 HZJ  HZJ  '(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate'  ligand  50  28  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HZJ
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
 HZJ  C13  C  CR66  0   0.099  -0.5132   0.8399   0.3024
 HZJ  C15  C  CR16  0  -0.298   0.1551   1.9776   0.8195
 HZJ  C17  C  CR6   0  -0.116  -2.6970  -0.4337  -0.0112
 HZJ  C20  C  CH2   0  -0.441  -2.4391   1.7287  -1.1200
 HZJ  C21  C  CH2   0  -0.465  -3.7264   1.0514  -1.6352
 HZJ  C22  C  CH1   0   0.022  -4.0427  -0.0529  -0.6337
 HZJ  C01  C  CR16  0  -0.285   3.7504  -1.4738   0.1829
 HZJ  C02  C  CR6   0   0.324   4.3695  -0.3232   0.6965
 HZJ  C03  C  CR16  0  -0.362   3.6590   0.8116   0.9575
 HZJ  C04  C  CR66  0   0.093   2.2673   0.8357   0.7229
 HZJ  C05  C  CR66  0   0.113   1.6150  -0.3122   0.2028
 HZJ  C06  C  CR16  0  -0.337   2.4024  -1.4605  -0.0547
 HZJ  C12  C  CR16  0  -0.326   1.5023   1.9880   1.0174
 HZJ  C14  C  CR66  0   0.034   0.2042  -0.2890  -0.0229
 HZJ  C16  C  CR16  0  -0.297  -2.0041   0.9275   0.1323
 HZJ  C18  C  C     0  -0.428  -1.9075  -1.2568  -1.0344
 HZJ  C19  C  C     0  -0.543  -0.4751  -1.5100  -0.5858
 HZJ  C23  C  CH3   0  -0.657  -2.8254  -1.2008   1.2987
 HZJ  N11  N  NC2   0  -0.895   6.5327   1.4869  -0.4819
 HZJ  N28  N  NC2   0  -0.898  -6.6380  -1.3400   0.9434
 HZJ  O07  O  OC2   0  -0.605   5.7185  -0.3706   1.0134
 HZJ  O09  O  OS    0  -0.639   6.4892  -0.8403  -1.3226
 HZJ  O10  O  OS    0  -0.629   8.0531  -0.3011   0.5631
 HZJ  O24  O  OC2   0  -0.590  -4.8763   0.5017   0.4194
 HZJ  O26  O  OS    0  -0.654  -6.9531   0.2583  -0.9164
 HZJ  O27  O  OS    0  -0.643  -6.9425   1.0724   1.4633
 HZJ  S08  S  S     0   1.568   6.8150  -0.0778  -0.1412
 HZJ  S25  S  S     0   1.567  -6.4409   0.1955   0.4346
 HZJ  H1   H  HCR6  0   0.249  -0.4302   2.8546   1.0705
 HZJ  H2   H  HCH2  0   0.240  -1.6612   1.7050  -1.8840
 HZJ  H3   H  HCH2  0   0.250  -2.6016   2.7774  -0.8726
 HZJ  H4   H  HCH2  0   0.261  -4.5598   1.7463  -1.7330
 HZJ  H5   H  HCH2  0   0.253  -3.5750   0.6159  -2.6228
 HZJ  H6   H  HCH1  0   0.269  -4.5379  -0.9179  -1.0852
 HZJ  H7   H  HCR6  0   0.277   4.3313  -2.3670  -0.0036
 HZJ  H8   H  HCR6  0   0.270   4.1483   1.6886   1.3621
 HZJ  H9   H  HCR6  0   0.264   1.9425  -2.3597  -0.4391
 HZJ  H10  H  HCR6  0   0.255   1.9956   2.8663   1.4149
 HZJ  H11  H  HCR6  0   0.260  -2.4047   1.4306   1.0195
 HZJ  H12  H  H     0   0.248  -2.4069  -2.2120  -1.2168
 HZJ  H13  H  H     0   0.249  -1.8771  -0.7391  -1.9962
 HZJ  H14  H  H     0   0.261   0.0871  -1.8794  -1.4466
 HZJ  H15  H  H     0   0.252  -0.4378  -2.3189   0.1514
 HZJ  H16  H  HCH3  0   0.228  -3.3448  -2.1499   1.1466
 HZJ  H17  H  HCH3  0   0.240  -1.8448  -1.4370   1.7130
 HZJ  H18  H  HCH3  0   0.239  -3.3637  -0.6334   2.0565
 HZJ  H19  H  HNC2  0   0.435   6.6815   1.7245  -1.4552
 HZJ  H20  H  HNC2  0   0.431   6.9651   2.1463   0.1544
 HZJ  H21  H  HNC2  0   0.425  -6.2712  -1.5367   1.8674
 HZJ  H22  H  HNC2  0   0.427  -6.4018  -2.0565   0.2674

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
 HZJ  O27  S25  double    1.442  0.020  1.442
 HZJ  C23  C17  single    1.523  0.020  1.523
 HZJ  O24  S25  single    1.594  0.020  1.594
 HZJ  O24  C22  single    1.453  0.020  1.453
 HZJ  S25  O26  double    1.446  0.020  1.446
 HZJ  S25  N28  single    1.630  0.020  1.630
 HZJ  C17  C22  single    1.531  0.020  1.531
 HZJ  C17  C16  single    1.534  0.020  1.534
 HZJ  C17  C18  single    1.532  0.020  1.532
 HZJ  C22  C21  single    1.524  0.020  1.524
 HZJ  C16  C13  single    1.503  0.020  1.503
 HZJ  C16  C20  single    1.549  0.020  1.549
 HZJ  C18  C19  single    1.522  0.020  1.522
 HZJ  C19  C14  single    1.506  0.020  1.506
 HZJ  C21  C20  single    1.543  0.020  1.543
 HZJ  C13  C14  aromatic  1.377  0.020  1.377
 HZJ  C13  C15  aromatic  1.417  0.020  1.417
 HZJ  C14  C05  aromatic  1.429  0.020  1.429
 HZJ  C15  C12  aromatic  1.362  0.020  1.362
 HZJ  C05  C06  aromatic  1.416  0.020  1.416
 HZJ  C05  C04  aromatic  1.419  0.020  1.419
 HZJ  C12  C04  aromatic  1.414  0.020  1.414
 HZJ  C06  C01  aromatic  1.369  0.020  1.369
 HZJ  C04  C03  aromatic  1.411  0.020  1.411
 HZJ  C01  C02  aromatic  1.404  0.020  1.404
 HZJ  C03  C02  aromatic  1.364  0.020  1.364
 HZJ  C02  O07  single    1.387  0.020  1.387
 HZJ  O07  S08  single    1.619  0.020  1.619
 HZJ  S08  O10  double    1.442  0.020  1.442
 HZJ  S08  N11  single    1.626  0.020  1.626
 HZJ  S08  O09  double    1.443  0.020  1.443
 HZJ  C15  H1   single    0.930  0.020  1.080
 HZJ  C20  H2   single    0.970  0.020  1.090
 HZJ  C20  H3   single    0.970  0.020  1.090
 HZJ  C21  H4   single    0.970  0.020  1.090
 HZJ  C21  H5   single    0.970  0.020  1.090
 HZJ  C22  H6   single    0.970  0.020  1.090
 HZJ  C01  H7   single    0.930  0.020  1.080
 HZJ  C03  H8   single    0.930  0.020  1.080
 HZJ  C06  H9   single    0.930  0.020  1.080
 HZJ  C12  H10  single    0.930  0.020  1.080
 HZJ  C16  H11  single    0.970  0.020  1.090
 HZJ  C18  H12  single    0.970  0.020  1.090
 HZJ  C18  H13  single    0.970  0.020  1.090
 HZJ  C19  H14  single    0.970  0.020  1.090
 HZJ  C19  H15  single    0.970  0.020  1.090
 HZJ  C23  H16  single    0.970  0.020  1.090
 HZJ  C23  H17  single    0.970  0.020  1.090
 HZJ  C23  H18  single    0.970  0.020  1.090
 HZJ  N11  H19  single    0.890  0.020  1.040
 HZJ  N11  H20  single    0.890  0.020  1.040
 HZJ  N28  H21  single    0.890  0.020  1.040
 HZJ  N28  H22  single    0.890  0.020  1.040

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
 HZJ  C16  C13  C14  122.54  3.000
 HZJ  C14  C13  C15  119.92  3.000
 HZJ  C16  C13  C15  117.53  3.000
 HZJ  H1   C15  C12  119.63  3.000
 HZJ  H1   C15  C13  118.65  3.000
 HZJ  C12  C15  C13  121.72  3.000
 HZJ  C23  C17  C18  110.31  3.000
 HZJ  C18  C17  C16  107.84  3.000
 HZJ  C23  C17  C16  113.85  3.000
 HZJ  C18  C17  C22  108.36  3.000
 HZJ  C16  C17  C22  102.38  3.000
 HZJ  C23  C17  C22  113.63  3.000
 HZJ  H3   C20  H2   106.63  3.000
 HZJ  H3   C20  C16  110.86  3.000
 HZJ  H2   C20  C16  110.78  3.000
 HZJ  H3   C20  C21  111.95  3.000
 HZJ  H2   C20  C21  110.59  3.000
 HZJ  C16  C20  C21  106.09  3.000
 HZJ  H5   C21  H4   106.24  3.000
 HZJ  H5   C21  C22  109.55  3.000
 HZJ  H4   C21  C22  111.25  3.000
 HZJ  H5   C21  C20  111.23  3.000
 HZJ  H4   C21  C20  112.84  3.000
 HZJ  C22  C21  C20  105.77  3.000
 HZJ  H6   C22  O24  109.94  3.000
 HZJ  H6   C22  C21  113.31  3.000
 HZJ  O24  C22  C21  108.58  3.000
 HZJ  H6   C22  C17  111.66  3.000
 HZJ  C21  C22  C17  105.37  3.000
 HZJ  O24  C22  C17  107.73  3.000
 HZJ  H7   C01  C06  120.46  3.000
 HZJ  H7   C01  C02  120.20  3.000
 HZJ  C06  C01  C02  119.33  3.000
 HZJ  O07  C02  C03  119.44  3.000
 HZJ  O07  C02  C01  118.99  3.000
 HZJ  C03  C02  C01  121.48  3.000
 HZJ  H8   C03  C04  119.60  3.000
 HZJ  H8   C03  C02  120.66  3.000
 HZJ  C04  C03  C02  119.73  3.000
 HZJ  C12  C04  C05  119.13  3.000
 HZJ  C12  C04  C03  120.84  3.000
 HZJ  C05  C04  C03  120.03  3.000
 HZJ  C14  C05  C06  122.24  3.000
 HZJ  C06  C05  C04  117.84  3.000
 HZJ  C14  C05  C04  119.91  3.000
 HZJ  H9   C06  C05  120.19  3.000
 HZJ  H9   C06  C01  118.22  3.000
 HZJ  C05  C06  C01  121.59  3.000
 HZJ  H10  C12  C04  119.40  3.000
 HZJ  H10  C12  C15  120.68  3.000
 HZJ  C04  C12  C15  119.91  3.000
 HZJ  C19  C14  C05  119.41  3.000
 HZJ  C05  C14  C13  119.37  3.000
 HZJ  C19  C14  C13  121.20  3.000
 HZJ  H11  C16  C20  108.33  3.000
 HZJ  H11  C16  C17  108.54  3.000
 HZJ  C20  C16  C17  104.86  3.000
 HZJ  H11  C16  C13  107.32  3.000
 HZJ  C20  C16  C13  113.59  3.000
 HZJ  C17  C16  C13  114.01  3.000
 HZJ  H13  C18  H12  106.25  3.000
 HZJ  H13  C18  C19  108.18  3.000
 HZJ  H12  C18  C19  109.49  3.000
 HZJ  H13  C18  C17  110.34  3.000
 HZJ  H12  C18  C17  110.21  3.000
 HZJ  C19  C18  C17  112.17  3.000
 HZJ  H15  C19  H14  105.25  3.000
 HZJ  H15  C19  C18  110.69  3.000
 HZJ  H14  C19  C18  107.95  3.000
 HZJ  H15  C19  C14  109.38  3.000
 HZJ  H14  C19  C14  109.66  3.000
 HZJ  C18  C19  C14  113.56  3.000
 HZJ  H18  C23  H17  107.03  3.000
 HZJ  H18  C23  H16  108.33  3.000
 HZJ  H17  C23  H16  107.00  3.000
 HZJ  H18  C23  C17  112.19  3.000
 HZJ  H17  C23  C17  111.09  3.000
 HZJ  H16  C23  C17  110.96  3.000
 HZJ  H20  N11  H19  112.83  3.000
 HZJ  H20  N11  S08  114.87  3.000
 HZJ  H19  N11  S08  113.67  3.000
 HZJ  H22  N28  H21  112.75  3.000
 HZJ  H22  N28  S25  115.46  3.000
 HZJ  H21  N28  S25  115.08  3.000
 HZJ  S08  O07  C02  119.32  3.000
 HZJ  S25  O24  C22  119.77  3.000
 HZJ  O10  S08  O09  120.79  3.000
 HZJ  O09  S08  O07  109.59  3.000
 HZJ  O10  S08  O07  101.84  3.000
 HZJ  O09  S08  N11  107.32  3.000
 HZJ  O10  S08  N11  113.61  3.000
 HZJ  O07  S08  N11  101.88  3.000
 HZJ  O27  S25  O26  121.13  3.000
 HZJ  O26  S25  O24  109.29  3.000
 HZJ  O27  S25  O24  103.38  3.000
 HZJ  O26  S25  N28  106.85  3.000
 HZJ  O24  S25  N28  107.61  3.000
 HZJ  O27  S25  N28  107.95  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
 HZJ  CONST_01  C06  C05  C14  C13   180.00   0.0  0
 HZJ  CONST_02  C04  C05  C14  C13     0.00   0.0  0
 HZJ  CONST_03  C04  C12  C15  C13     0.00   0.0  0
 HZJ  CONST_04  C05  C14  C13  C15     0.00   0.0  0
 HZJ  CONST_05  C05  C04  C12  C15     0.00   0.0  0
 HZJ  CONST_06  C03  C04  C12  C15   180.00   0.0  0
 HZJ  CONST_07  C14  C05  C06  C01   180.00   0.0  0
 HZJ  CONST_08  C04  C05  C06  C01     0.00   0.0  0
 HZJ  CONST_09  C04  C03  C02  C01     0.00   0.0  0
 HZJ  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 HZJ  CONST_11  C05  C04  C03  C02     0.00   0.0  0
 HZJ  CONST_12  C12  C04  C03  C02   180.00   0.0  0
 HZJ  CONST_13  C14  C05  C04  C03   180.00   0.0  0
 HZJ  CONST_14  C06  C05  C04  C03     0.00   0.0  0
 HZJ  CONST_15  C06  C01  C02  C03     0.00   0.0  0
 HZJ  CONST_16  C12  C04  C05  C06   180.00   0.0  0
 HZJ  CONST_17  C14  C13  C15  C12     0.00   0.0  0
 HZJ  CONST_18  C14  C05  C04  C12     0.00   0.0  0
 HZJ  CONST_19  O07  C02  C03  C04   180.00   0.0  0
 HZJ  CONST_20  O07  C02  C01  C06   180.00   0.0  0
 HZJ  CONST_21  H10  C12  C15  C13   180.00   0.0  0
 HZJ  CONST_22  H8   C03  C02  C01   180.00   0.0  0
 HZJ  CONST_23  H9   C06  C01  C02   180.00   0.0  0
 HZJ  CONST_24  H7   C01  C02  C03   180.00   0.0  0
 HZJ  CONST_25  H1   C15  C12  C04   180.00   0.0  0
 HZJ  Var_01    C18  C19  C14  C13    12.93  30.0  1
 HZJ  Var_02    C14  C19  C18  C17   -44.70  30.0  1
 HZJ  Var_03    C16  C20  C21  C22     3.30  30.0  1
 HZJ  Var_04    O27  S25  O24  C22  -170.93  30.0  3
 HZJ  Var_05    O10  S08  O07  C02  -176.73  30.0  3
 HZJ  Var_06    H19  N11  S08  O07  -146.18  30.0  3
 HZJ  Var_07    H21  N28  S25  O24    59.55  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
 HZJ  chir_01  C17  C22  C16  C18  positiv
 HZJ  chir_02  C22  O24  C17  C21  positiv
 HZJ  chir_03  C16  C20  C13  C17  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
 HZJ  plan-1  C13  0.020
 HZJ  plan-1  C15  0.020
 HZJ  plan-1  C01  0.020
 HZJ  plan-1  C02  0.020
 HZJ  plan-1  C03  0.020
 HZJ  plan-1  C04  0.020
 HZJ  plan-1  C05  0.020
 HZJ  plan-1  C06  0.020
 HZJ  plan-1  C12  0.020
 HZJ  plan-1  C14  0.020
 HZJ  plan-1  C16  0.020
 HZJ  plan-1  C19  0.020
 HZJ  plan-1  O07  0.020
 HZJ  plan-1  H1   0.020
 HZJ  plan-1  H7   0.020
 HZJ  plan-1  H8   0.020
 HZJ  plan-1  H9   0.020
 HZJ  plan-1  H10  0.020

