# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:22:00 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[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
 J0A  J0A  '(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate'  ligand  52  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J0A
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
 J0A  CAY  C  CH3   0  -0.441  -3.5878   3.3604  -0.1172
 J0A  OAX  O  O2    0  -0.462  -4.1481   2.0992   0.1979
 J0A  CAB  C  CR6   0   0.399  -3.3519   1.0260   0.1731
 J0A  CAA  C  CR16  0  -0.524  -2.0014   1.0284  -0.0613
 J0A  CAF  C  CR66  0   0.149  -1.2534  -0.1774  -0.0616
 J0A  CAJ  C  CR6   0   0.092   0.1533  -0.2067  -0.2835
 J0A  CAN  C  C1    0  -0.321   0.9325   1.0121  -0.5317
 J0A  CAM  C  C1    0  -0.175   2.2564   1.0542  -0.3404
 J0A  CAL  C  CT    0  -0.181   2.9558  -0.1757   0.1551
 J0A  CAR  C  CH3   0  -0.647   2.8635  -0.2255   1.6877
 J0A  CAQ  C  CH1   0   0.057   4.3888  -0.4085  -0.3158
 J0A  OAS  O  OC2   0  -0.592   5.2954   0.3999   0.4561
 J0A  SAT  S  S     0   1.569   6.6901   0.8329  -0.1708
 J0A  OAU  O  OS    0  -0.637   7.3569   1.4865   0.9313
 J0A  OAV  O  OS    0  -0.654   7.3227  -0.2862  -0.8337
 J0A  NAW  N  NC2   0  -0.897   6.2100   1.8675  -1.3467
 J0A  CAP  C  CH2   0  -0.465   4.6161  -1.9206  -0.1361
 J0A  CAO  C  CH2   0  -0.456   3.2054  -2.5560  -0.1721
 J0A  CAK  C  CH1   0  -0.280   2.2964  -1.3798  -0.5201
 J0A  CAI  C  CR6   0   0.075   0.8282  -1.4210  -0.2423
 J0A  CAH  C  CR16  0  -0.351   0.1408  -2.6190   0.0020
 J0A  CAG  C  CR16  0  -0.319  -1.2118  -2.6114   0.2165
 J0A  CAE  C  CR66  0   0.061  -1.9297  -1.4001   0.1913
 J0A  CAD  C  CR16  0  -0.372  -3.3253  -1.3820   0.4248
 J0A  CAC  C  CR6   0   0.269  -4.0069  -0.2092   0.4235
 J0A  OAZ  O  OC2   0  -0.598  -5.3493  -0.1984   0.7394
 J0A  SBA  S  S     0   1.562  -6.4496   0.0820  -0.4292
 J0A  OBB  O  OS    0  -0.631  -7.2877   1.1615   0.0264
 J0A  OBC  O  OS    0  -0.628  -5.7328   0.1779  -1.6798
 J0A  NBD  N  NC2   0  -0.887  -7.3162  -1.2916  -0.2717
 J0A  H1   H  HCH3  0   0.235  -3.1525   3.3660  -1.1193
 J0A  H2   H  HCH3  0   0.268  -4.4030   4.0773  -0.0792
 J0A  H3   H  HCH3  0   0.234  -2.8224   3.6541   0.6049
 J0A  H4   H  HCR6  0   0.279  -1.4950   1.9657  -0.2391
 J0A  H5   H  H     0   0.248   0.4208   1.9085  -0.8571
 J0A  H6   H  H     0   0.255   2.8051   1.9782  -0.4849
 J0A  H7   H  HCH3  0   0.242   1.8232  -0.2913   2.0065
 J0A  H8   H  HCH3  0   0.239   3.3941  -1.0796   2.1104
 J0A  H9   H  HCH3  0   0.246   3.2829   0.6775   2.1309
 J0A  H10  H  HCH1  0   0.271   4.4677  -0.1263  -1.3708
 J0A  H11  H  HNC2  0   0.424   5.9575   2.7876  -1.0036
 J0A  H12  H  HNC2  0   0.428   6.8712   1.9253  -2.1126
 J0A  H13  H  HCH2  0   0.256   5.2632  -2.3156  -0.9175
 J0A  H14  H  HCH2  0   0.252   5.1075  -2.1160   0.8177
 J0A  H15  H  HCH2  0   0.253   3.1334  -3.3578  -0.9064
 J0A  H16  H  HCH2  0   0.240   2.9469  -2.9865   0.7967
 J0A  H17  H  HCH1  0   0.270   2.3954  -1.2047  -1.6037
 J0A  H18  H  HCR6  0   0.253   0.6870  -3.5536   0.0230
 J0A  H19  H  HCR6  0   0.258  -1.7420  -3.5349   0.4143
 J0A  H20  H  HCR6  0   0.279  -3.8467  -2.3100   0.6265
 J0A  H21  H  HNC2  0   0.427  -6.9216  -2.0890  -0.7588
 J0A  H22  H  HNC2  0   0.431  -8.2940  -1.1608  -0.5048

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
 J0A  OAU  SAT  double    1.445  0.020  1.445
 J0A  NAW  SAT  single    1.638  0.020  1.638
 J0A  CAR  CAL  single    1.536  0.020  1.536
 J0A  SAT  OAS  single    1.589  0.020  1.589
 J0A  SAT  OAV  double    1.446  0.020  1.446
 J0A  OAS  CAQ  single    1.439  0.020  1.439
 J0A  CAM  CAL  single    1.499  0.020  1.499
 J0A  CAM  CAN  double    1.338  0.020  1.338
 J0A  CAL  CAQ  single    1.526  0.020  1.526
 J0A  CAL  CAK  single    1.530  0.020  1.530
 J0A  CAN  CAJ  single    1.468  0.020  1.468
 J0A  CAQ  CAP  single    1.540  0.020  1.540
 J0A  OAX  CAY  single    1.416  0.020  1.416
 J0A  OAX  CAB  single    1.337  0.020  1.337
 J0A  CAA  CAB  aromatic  1.371  0.020  1.371
 J0A  CAA  CAF  aromatic  1.419  0.020  1.419
 J0A  CAP  CAO  single    1.548  0.020  1.548
 J0A  CAJ  CAF  aromatic  1.424  0.020  1.424
 J0A  CAJ  CAI  aromatic  1.390  0.020  1.390
 J0A  CAK  CAI  single    1.495  0.020  1.495
 J0A  CAK  CAO  single    1.527  0.020  1.527
 J0A  CAB  CAC  aromatic  1.420  0.020  1.420
 J0A  CAF  CAE  aromatic  1.420  0.020  1.420
 J0A  CAI  CAH  aromatic  1.403  0.020  1.403
 J0A  CAC  OAZ  single    1.379  0.020  1.379
 J0A  CAC  CAD  aromatic  1.356  0.020  1.356
 J0A  CAE  CAD  aromatic  1.415  0.020  1.415
 J0A  CAE  CAG  aromatic  1.408  0.020  1.408
 J0A  CAH  CAG  aromatic  1.370  0.020  1.370
 J0A  OAZ  SBA  single    1.629  0.020  1.629
 J0A  NBD  SBA  single    1.632  0.020  1.632
 J0A  SBA  OBB  double    1.441  0.020  1.441
 J0A  SBA  OBC  double    1.445  0.020  1.445
 J0A  CAY  H1   single    0.970  0.020  1.090
 J0A  CAY  H2   single    0.970  0.020  1.090
 J0A  CAY  H3   single    0.970  0.020  1.090
 J0A  CAA  H4   single    0.930  0.020  1.080
 J0A  CAN  H5   single    0.930  0.020  1.080
 J0A  CAM  H6   single    0.930  0.020  1.080
 J0A  CAR  H7   single    0.970  0.020  1.090
 J0A  CAR  H8   single    0.970  0.020  1.090
 J0A  CAR  H9   single    0.970  0.020  1.090
 J0A  CAQ  H10  single    0.970  0.020  1.090
 J0A  NAW  H11  single    0.890  0.020  1.040
 J0A  NAW  H12  single    0.890  0.020  1.040
 J0A  CAP  H13  single    0.970  0.020  1.090
 J0A  CAP  H14  single    0.970  0.020  1.090
 J0A  CAO  H15  single    0.970  0.020  1.090
 J0A  CAO  H16  single    0.970  0.020  1.090
 J0A  CAK  H17  single    0.970  0.020  1.090
 J0A  CAH  H18  single    0.930  0.020  1.080
 J0A  CAG  H19  single    0.930  0.020  1.080
 J0A  CAD  H20  single    0.930  0.020  1.080
 J0A  NBD  H21  single    0.890  0.020  1.040
 J0A  NBD  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
 J0A  H3   CAY  H2   108.98  3.000
 J0A  H3   CAY  H1   109.01  3.000
 J0A  H2   CAY  H1   109.14  3.000
 J0A  H3   CAY  OAX  111.69  3.000
 J0A  H2   CAY  OAX  106.45  3.000
 J0A  H1   CAY  OAX  111.49  3.000
 J0A  CAB  OAX  CAY  118.39  3.000
 J0A  CAC  CAB  CAA  119.08  3.000
 J0A  CAC  CAB  OAX  114.85  3.000
 J0A  CAA  CAB  OAX  126.07  3.000
 J0A  H4   CAA  CAF  119.35  3.000
 J0A  H4   CAA  CAB  119.45  3.000
 J0A  CAF  CAA  CAB  121.20  3.000
 J0A  CAE  CAF  CAJ  118.71  3.000
 J0A  CAE  CAF  CAA  118.73  3.000
 J0A  CAJ  CAF  CAA  122.55  3.000
 J0A  CAI  CAJ  CAN  118.21  3.000
 J0A  CAI  CAJ  CAF  119.53  3.000
 J0A  CAN  CAJ  CAF  122.25  3.000
 J0A  H5   CAN  CAM  118.99  3.000
 J0A  H5   CAN  CAJ  119.19  3.000
 J0A  CAM  CAN  CAJ  121.81  3.000
 J0A  H6   CAM  CAL  120.47  3.000
 J0A  H6   CAM  CAN  120.55  3.000
 J0A  CAL  CAM  CAN  118.88  3.000
 J0A  CAK  CAL  CAQ   98.54  3.000
 J0A  CAK  CAL  CAR  112.89  3.000
 J0A  CAQ  CAL  CAR  111.06  3.000
 J0A  CAK  CAL  CAM  107.38  3.000
 J0A  CAQ  CAL  CAM  117.46  3.000
 J0A  CAR  CAL  CAM  109.16  3.000
 J0A  H9   CAR  H8   107.70  3.000
 J0A  H9   CAR  H7   107.36  3.000
 J0A  H8   CAR  H7   107.68  3.000
 J0A  H9   CAR  CAL  110.84  3.000
 J0A  H8   CAR  CAL  112.50  3.000
 J0A  H7   CAR  CAL  110.55  3.000
 J0A  H10  CAQ  CAP  110.79  3.000
 J0A  H10  CAQ  OAS  109.07  3.000
 J0A  CAP  CAQ  OAS  113.33  3.000
 J0A  H10  CAQ  CAL  109.00  3.000
 J0A  CAP  CAQ  CAL  104.62  3.000
 J0A  OAS  CAQ  CAL  109.89  3.000
 J0A  SAT  OAS  CAQ  119.62  3.000
 J0A  NAW  SAT  OAV  106.73  3.000
 J0A  OAV  SAT  OAU  119.86  3.000
 J0A  NAW  SAT  OAU  113.40  3.000
 J0A  OAV  SAT  OAS  110.72  3.000
 J0A  NAW  SAT  OAS  101.42  3.000
 J0A  OAU  SAT  OAS  103.14  3.000
 J0A  H12  NAW  H11  111.49  3.000
 J0A  H12  NAW  SAT  112.79  3.000
 J0A  H11  NAW  SAT  113.78  3.000
 J0A  H14  CAP  H13  107.16  3.000
 J0A  H14  CAP  CAO  110.94  3.000
 J0A  H13  CAP  CAO  112.10  3.000
 J0A  H14  CAP  CAQ  110.15  3.000
 J0A  H13  CAP  CAQ  111.12  3.000
 J0A  CAO  CAP  CAQ  105.42  3.000
 J0A  H16  CAO  H15  106.99  3.000
 J0A  H16  CAO  CAK  111.42  3.000
 J0A  H15  CAO  CAK  111.96  3.000
 J0A  H16  CAO  CAP  110.93  3.000
 J0A  H15  CAO  CAP  112.21  3.000
 J0A  CAK  CAO  CAP  103.40  3.000
 J0A  H17  CAK  CAI  105.98  3.000
 J0A  H17  CAK  CAO  107.04  3.000
 J0A  CAI  CAK  CAO  121.42  3.000
 J0A  H17  CAK  CAL  105.67  3.000
 J0A  CAO  CAK  CAL  104.42  3.000
 J0A  CAI  CAK  CAL  111.28  3.000
 J0A  CAH  CAI  CAK  122.49  3.000
 J0A  CAH  CAI  CAJ  120.89  3.000
 J0A  CAK  CAI  CAJ  116.58  3.000
 J0A  H18  CAH  CAG  120.00  3.000
 J0A  H18  CAH  CAI  119.57  3.000
 J0A  CAG  CAH  CAI  120.43  3.000
 J0A  H19  CAG  CAE  119.15  3.000
 J0A  H19  CAG  CAH  120.49  3.000
 J0A  CAE  CAG  CAH  120.36  3.000
 J0A  CAD  CAE  CAG  120.71  3.000
 J0A  CAG  CAE  CAF  120.07  3.000
 J0A  CAD  CAE  CAF  119.22  3.000
 J0A  H20  CAD  CAC  119.94  3.000
 J0A  H20  CAD  CAE  119.63  3.000
 J0A  CAC  CAD  CAE  120.42  3.000
 J0A  OAZ  CAC  CAD  119.71  3.000
 J0A  CAD  CAC  CAB  121.36  3.000
 J0A  OAZ  CAC  CAB  118.84  3.000
 J0A  SBA  OAZ  CAC  119.63  3.000
 J0A  NBD  SBA  OBC  113.77  3.000
 J0A  OBC  SBA  OBB  120.84  3.000
 J0A  NBD  SBA  OBB  106.94  3.000
 J0A  OBC  SBA  OAZ  107.29  3.000
 J0A  OBB  SBA  OAZ  107.16  3.000
 J0A  NBD  SBA  OAZ   98.31  3.000
 J0A  H22  NBD  H21  111.49  3.000
 J0A  H22  NBD  SBA  112.42  3.000
 J0A  H21  NBD  SBA  114.13  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
 J0A  CONST_01  CAJ  CAF  CAA  CAB   180.00   0.0  0
 J0A  CONST_02  CAE  CAF  CAA  CAB     0.00   0.0  0
 J0A  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 J0A  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 J0A  CONST_05  CAI  CAJ  CAF  CAA   180.00   0.0  0
 J0A  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 J0A  CONST_07  CAG  CAE  CAF  CAA   180.00   0.0  0
 J0A  CONST_08  CAC  CAB  CAA  CAF     0.00   0.0  0
 J0A  CONST_09  CAH  CAI  CAJ  CAF     0.00   0.0  0
 J0A  CONST_10  CAC  CAD  CAE  CAF     0.00   0.0  0
 J0A  CONST_11  CAH  CAG  CAE  CAF     0.00   0.0  0
 J0A  CONST_12  CAD  CAE  CAF  CAJ   180.00   0.0  0
 J0A  CONST_13  CAG  CAE  CAF  CAJ     0.00   0.0  0
 J0A  CONST_14  CAG  CAH  CAI  CAJ     0.00   0.0  0
 J0A  CONST_15  CAE  CAF  CAJ  CAI     0.00   0.0  0
 J0A  CONST_16  CAE  CAG  CAH  CAI     0.00   0.0  0
 J0A  CONST_17  CAD  CAE  CAG  CAH   180.00   0.0  0
 J0A  CONST_18  CAC  CAD  CAE  CAG   180.00   0.0  0
 J0A  CONST_19  CAF  CAA  CAB  OAX   180.00   0.0  0
 J0A  CONST_20  CAD  CAC  CAB  OAX   180.00   0.0  0
 J0A  CONST_21  OAZ  CAC  CAB  CAA   180.00   0.0  0
 J0A  CONST_22  OAZ  CAC  CAD  CAE   180.00   0.0  0
 J0A  CONST_23  H20  CAD  CAC  CAB   180.00   0.0  0
 J0A  CONST_24  H19  CAG  CAE  CAF   180.00   0.0  0
 J0A  CONST_25  H4   CAA  CAF  CAJ     0.00   0.0  0
 J0A  CONST_26  H18  CAH  CAI  CAJ   180.00   0.0  0
 J0A  Var_01    CAM  CAN  CAJ  CAF   159.40  30.0  1
 J0A  Var_02    CAL  CAM  CAN  CAJ    -0.66  30.0  1
 J0A  Var_03    CAK  CAO  CAP  CAQ     5.90  30.0  1
 J0A  Var_04    CAA  CAB  OAX  CAY     3.83  30.0  2
 J0A  Var_05    OAU  SAT  OAS  CAQ  -173.93  30.0  2
 J0A  Var_06    NBD  SBA  OAZ  CAC   122.41  30.0  3
 J0A  Var_07    H1   CAY  OAX  CAB    58.76  30.0  3
 J0A  Var_08    H11  NAW  SAT  OAS    78.12  30.0  3
 J0A  Var_09    H21  NBD  SBA  OAZ   -82.83  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
 J0A  chir_01  CAL  CAM  CAQ  CAK  positiv
 J0A  chir_02  CAQ  OAS  CAL  CAP  positiv
 J0A  chir_03  CAK  CAL  CAI  CAO  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
 J0A  plan-1  OAX  0.020
 J0A  plan-1  CAB  0.020
 J0A  plan-1  CAA  0.020
 J0A  plan-1  CAF  0.020
 J0A  plan-1  CAJ  0.020
 J0A  plan-1  CAN  0.020
 J0A  plan-1  CAK  0.020
 J0A  plan-1  CAI  0.020
 J0A  plan-1  CAH  0.020
 J0A  plan-1  CAG  0.020
 J0A  plan-1  CAE  0.020
 J0A  plan-1  CAD  0.020
 J0A  plan-1  CAC  0.020
 J0A  plan-1  OAZ  0.020
 J0A  plan-1  H4   0.020
 J0A  plan-1  H18  0.020
 J0A  plan-1  H19  0.020
 J0A  plan-1  H20  0.020

