# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:55:30 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2
#
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
 57T  57T  '(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]'  ligand  38  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_57T
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
 57T  CAD  C  CR16  0  -0.271  -1.1974   0.6474   0.1976
 57T  CAC  C  CR16  0  -0.213  -1.7881   1.9011   0.1685
 57T  CAB  C  CR6   0  -0.231  -2.7802   2.1566  -0.7666
 57T  IAT  I  I     0   0.061  -3.6731   4.0581  -0.8359
 57T  CAA  C  CR16  0  -0.214  -3.1804   1.1783  -1.6667
 57T  CAF  C  CR16  0  -0.269  -2.5883  -0.0738  -1.6168
 57T  CAE  C  CR6   0   0.085  -1.5997  -0.3608  -0.6771
 57T  CAG  C  C1    0  -0.188  -0.8903  -1.6447  -0.6422
 57T  CAH  C  C     0  -0.244  -1.3819  -2.8855  -0.6662
 57T  CAI  C  C     0   0.532  -2.8076  -3.2969  -0.5997
 57T  OAR  O  O     0  -0.430  -3.1513  -4.4075  -0.9297
 57T  OAQ  O  OH1   0  -0.571  -3.6149  -2.3825  -0.1073
 57T  SAJ  S  S2    0   0.071  -0.4070  -4.3799  -0.7676
 57T  SAK  S  S2    0  -0.001   1.5387  -3.7276  -0.6904
 57T  CAL  C  C     0  -0.306   1.8447  -3.7215   1.0505
 57T  CAN  C  C     0   0.592   1.7884  -5.0684   1.6859
 57T  OAP  O  OH1   0  -0.590   1.9424  -5.0337   3.0011
 57T  OAO  O  O     0  -0.429   1.6169  -6.0834   1.0599
 57T  CAM  C  C1    0  -0.185   2.1589  -2.6243   1.7613
 57T  CAS  C  CR6   0   0.110   2.2703  -1.2264   1.3611
 57T  CAU  C  CR16  0  -0.275   1.9971  -0.2719   2.3473
 57T  CAV  C  CR16  0  -0.222   2.0163   1.0835   2.0661
 57T  CAW  C  CR6   0  -0.225   2.3377   1.4992   0.7811
 57T  IAZ  I  I     0   0.081   2.3316   3.5467   0.3251
 57T  CAX  C  CR16  0  -0.202   2.6623   0.5778  -0.2048
 57T  CAY  C  CR16  0  -0.289   2.6341  -0.7765   0.0887
 57T  H1   H  HCR6  0   0.266  -0.4188   0.4553   0.9251
 57T  H2   H  HCR6  0   0.278  -1.4633   2.6601   0.8669
 57T  H3   H  HCR6  0   0.283  -3.9394   1.3768  -2.4108
 57T  H4   H  HCR6  0   0.268  -2.8867  -0.8202  -2.3407
 57T  H5   H  H     0   0.293   0.1912  -1.5494  -0.6193
 57T  H6   H  HOH1  0   0.494  -4.5272  -2.7123  -0.0984
 57T  H7   H  HOH1  0   0.492   1.9134  -5.9336   3.3589
 57T  H8   H  H     0   0.300   2.3277  -2.7773   2.8218
 57T  H9   H  HCR6  0   0.281   1.7421  -0.5938   3.3491
 57T  H10  H  HCR6  0   0.290   1.7804   1.7941   2.8459
 57T  H11  H  HCR6  0   0.290   2.9442   0.8968  -1.1984
 57T  H12  H  HCR6  0   0.287   2.9207  -1.4719  -0.6865

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
 57T  IAZ  CAW  single    2.098  0.020  2.098
 57T  CAV  CAW  aromatic  1.388  0.020  1.388
 57T  CAV  CAU  aromatic  1.384  0.020  1.384
 57T  CAW  CAX  aromatic  1.388  0.020  1.388
 57T  CAU  CAS  aromatic  1.399  0.020  1.399
 57T  CAX  CAY  aromatic  1.386  0.020  1.386
 57T  CAS  CAY  aromatic  1.398  0.020  1.398
 57T  CAS  CAM  single    1.458  0.020  1.458
 57T  CAM  CAL  double    1.345  0.020  1.345
 57T  OAO  CAN  double    1.205  0.020  1.205
 57T  CAL  CAN  single    1.490  0.020  1.490
 57T  CAL  SAK  single    1.768  0.020  1.768
 57T  CAN  OAP  single    1.325  0.020  1.325
 57T  SAK  SAJ  single    2.054  0.020  2.054
 57T  OAR  CAI  double    1.208  0.020  1.208
 57T  CAI  OAQ  single    1.316  0.020  1.316
 57T  CAI  CAH  single    1.485  0.020  1.485
 57T  SAJ  CAH  single    1.787  0.020  1.787
 57T  CAH  CAG  double    1.335  0.020  1.335
 57T  CAC  CAD  aromatic  1.386  0.020  1.386
 57T  CAC  CAB  aromatic  1.387  0.020  1.387
 57T  CAD  CAE  aromatic  1.394  0.020  1.394
 57T  IAT  CAB  single    2.102  0.020  2.102
 57T  CAB  CAA  aromatic  1.388  0.020  1.388
 57T  CAG  CAE  single    1.467  0.020  1.467
 57T  CAE  CAF  aromatic  1.394  0.020  1.394
 57T  CAA  CAF  aromatic  1.386  0.020  1.386
 57T  CAD  H1   single    0.930  0.020  1.080
 57T  CAC  H2   single    0.930  0.020  1.080
 57T  CAA  H3   single    0.930  0.020  1.080
 57T  CAF  H4   single    0.930  0.020  1.080
 57T  CAG  H5   single    0.930  0.020  1.080
 57T  OAQ  H6   single    0.850  0.020  0.980
 57T  OAP  H7   single    0.850  0.020  0.980
 57T  CAM  H8   single    0.930  0.020  1.080
 57T  CAU  H9   single    0.930  0.020  1.080
 57T  CAV  H10  single    0.930  0.020  1.080
 57T  CAX  H11  single    0.930  0.020  1.080
 57T  CAY  H12  single    0.930  0.020  1.080

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
 57T  H1   CAD  CAE  120.05  3.000
 57T  H1   CAD  CAC  118.75  3.000
 57T  CAE  CAD  CAC  121.19  3.000
 57T  H2   CAC  CAB  121.40  3.000
 57T  H2   CAC  CAD  119.55  3.000
 57T  CAB  CAC  CAD  119.05  3.000
 57T  CAA  CAB  IAT  119.58  3.000
 57T  CAA  CAB  CAC  120.89  3.000
 57T  IAT  CAB  CAC  119.52  3.000
 57T  H3   CAA  CAF  119.37  3.000
 57T  H3   CAA  CAB  121.28  3.000
 57T  CAF  CAA  CAB  119.35  3.000
 57T  H4   CAF  CAE  120.31  3.000
 57T  H4   CAF  CAA  118.78  3.000
 57T  CAE  CAF  CAA  120.89  3.000
 57T  CAG  CAE  CAF  122.62  3.000
 57T  CAF  CAE  CAD  118.61  3.000
 57T  CAG  CAE  CAD  118.58  3.000
 57T  H5   CAG  CAH  116.66  3.000
 57T  H5   CAG  CAE  113.91  3.000
 57T  CAH  CAG  CAE  129.41  3.000
 57T  SAJ  CAH  CAI  107.13  3.000
 57T  SAJ  CAH  CAG  125.27  3.000
 57T  CAI  CAH  CAG  127.60  3.000
 57T  OAQ  CAI  OAR  124.50  3.000
 57T  OAQ  CAI  CAH  114.41  3.000
 57T  OAR  CAI  CAH  121.02  3.000
 57T  H6   OAQ  CAI  110.14  3.000
 57T  SAK  SAJ  CAH  104.42  3.000
 57T  CAL  SAK  SAJ  101.66  3.000
 57T  CAM  CAL  CAN  121.39  3.000
 57T  CAN  CAL  SAK  114.22  3.000
 57T  CAM  CAL  SAK  124.33  3.000
 57T  OAO  CAN  OAP  123.67  3.000
 57T  OAP  CAN  CAL  113.29  3.000
 57T  OAO  CAN  CAL  123.04  3.000
 57T  H7   OAP  CAN  109.81  3.000
 57T  H8   CAM  CAS  113.05  3.000
 57T  H8   CAM  CAL  115.99  3.000
 57T  CAS  CAM  CAL  130.92  3.000
 57T  CAY  CAS  CAU  118.22  3.000
 57T  CAY  CAS  CAM  125.32  3.000
 57T  CAU  CAS  CAM  116.46  3.000
 57T  H9   CAU  CAV  118.83  3.000
 57T  H9   CAU  CAS  119.69  3.000
 57T  CAV  CAU  CAS  121.46  3.000
 57T  H10  CAV  CAW  121.42  3.000
 57T  H10  CAV  CAU  119.60  3.000
 57T  CAW  CAV  CAU  118.97  3.000
 57T  CAX  CAW  IAZ  119.62  3.000
 57T  CAX  CAW  CAV  120.85  3.000
 57T  IAZ  CAW  CAV  119.53  3.000
 57T  H11  CAX  CAY  119.23  3.000
 57T  H11  CAX  CAW  121.20  3.000
 57T  CAY  CAX  CAW  119.57  3.000
 57T  H12  CAY  CAX  118.14  3.000
 57T  H12  CAY  CAS  121.02  3.000
 57T  CAX  CAY  CAS  120.83  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
 57T  CONST_01  CAA  CAB  CAC  CAD     0.00   0.0  0
 57T  CONST_02  CAA  CAF  CAE  CAD     0.00   0.0  0
 57T  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 57T  CONST_04  CAF  CAA  CAB  CAC     0.00   0.0  0
 57T  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 57T  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 57T  CONST_07  CAW  CAV  CAU  CAS     0.00   0.0  0
 57T  CONST_08  CAW  CAX  CAY  CAS     0.00   0.0  0
 57T  CONST_09  CAX  CAW  CAV  CAU     0.00   0.0  0
 57T  CONST_10  CAX  CAY  CAS  CAU     0.00   0.0  0
 57T  CONST_11  CAY  CAX  CAW  CAV     0.00   0.0  0
 57T  CONST_12  CAY  CAS  CAU  CAV     0.00   0.0  0
 57T  CONST_13  IAT  CAB  CAC  CAD   180.00   0.0  0
 57T  CONST_14  CAG  CAE  CAD  CAC   180.00   0.0  0
 57T  CONST_15  CAF  CAA  CAB  IAT   180.00   0.0  0
 57T  CONST_16  CAG  CAE  CAF  CAA   180.00   0.0  0
 57T  CONST_17  CAV  CAU  CAS  CAM   180.00   0.0  0
 57T  CONST_18  CAX  CAY  CAS  CAM   180.00   0.0  0
 57T  CONST_19  IAZ  CAW  CAV  CAU   180.00   0.0  0
 57T  CONST_20  CAY  CAX  CAW  IAZ   180.00   0.0  0
 57T  CONST_21  H4   CAF  CAE  CAD   180.00   0.0  0
 57T  CONST_22  H3   CAA  CAB  CAC   180.00   0.0  0
 57T  CONST_23  H1   CAD  CAC  CAB   180.00   0.0  0
 57T  CONST_24  H2   CAC  CAB  CAA   180.00   0.0  0
 57T  CONST_25  H10  CAV  CAU  CAS   180.00   0.0  0
 57T  CONST_26  H11  CAX  CAY  CAS   180.00   0.0  0
 57T  CONST_27  H12  CAY  CAS  CAU   180.00   0.0  0
 57T  CONST_28  H9   CAU  CAV  CAW   180.00   0.0  0
 57T  CONST_29  H6   OAQ  CAI  CAH   180.00   0.0  0
 57T  CONST_30  H7   OAP  CAN  CAL   180.00   0.0  0
 57T  Var_01    CAH  CAG  CAE  CAD   135.76  30.0  3
 57T  Var_02    CAU  CAS  CAM  CAL   151.01  30.0  3
 57T  Var_03    CAI  CAH  CAG  CAE    -6.64   0.0  2
 57T  Var_04    CAS  CAM  CAL  SAK     3.03   0.0  2
 57T  Var_05    OAR  CAI  CAH  CAG   163.05  30.0  2
 57T  Var_06    CAM  CAL  SAK  SAJ  -118.54  30.0  2
 57T  Var_07    OAO  CAN  CAL  SAK     3.59  30.0  2

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
 57T  plan-1  CAD  0.020
 57T  plan-1  CAC  0.020
 57T  plan-1  CAB  0.020
 57T  plan-1  IAT  0.020
 57T  plan-1  CAA  0.020
 57T  plan-1  CAF  0.020
 57T  plan-1  CAE  0.020
 57T  plan-1  CAG  0.020
 57T  plan-1  H1   0.020
 57T  plan-1  H2   0.020
 57T  plan-1  H3   0.020
 57T  plan-1  H4   0.020
 57T  plan-2  CAM  0.020
 57T  plan-2  CAS  0.020
 57T  plan-2  CAU  0.020
 57T  plan-2  CAV  0.020
 57T  plan-2  CAW  0.020
 57T  plan-2  IAZ  0.020
 57T  plan-2  CAX  0.020
 57T  plan-2  CAY  0.020
 57T  plan-2  H9   0.020
 57T  plan-2  H10  0.020
 57T  plan-2  H11  0.020
 57T  plan-2  H12  0.020
 57T  plan-3  CAH  0.020
 57T  plan-3  CAI  0.020
 57T  plan-3  OAR  0.020
 57T  plan-3  OAQ  0.020
 57T  plan-3  H6   0.020
 57T  plan-4  CAL  0.020
 57T  plan-4  CAN  0.020
 57T  plan-4  OAP  0.020
 57T  plan-4  OAO  0.020
 57T  plan-4  H7   0.020
 57T  plan-5  SAK  0.020
 57T  plan-5  CAL  0.020
 57T  plan-5  CAN  0.020
 57T  plan-5  CAM  0.020
 57T  plan-5  CAS  0.020
 57T  plan-5  H8   0.020
 57T  plan-6  CAE  0.020
 57T  plan-6  CAG  0.020
 57T  plan-6  CAH  0.020
 57T  plan-6  CAI  0.020
 57T  plan-6  SAJ  0.020
 57T  plan-6  H5   0.020

