# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 03:43:47 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  36  26  .  2021-08-04  2021-08-04  
;
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  -0.286  -1.0448   0.6046   0.2002
 57T  CAC  C  CR16   0  -0.218  -1.5976   1.8750   0.2604
 57T  CAB  C  CR6    0  -0.237  -2.7069   2.1597  -0.5204
 57T  IAT  I  I      0   0.042  -3.5569   4.0835  -0.4593
 57T  CAA  C  CR16   0  -0.219  -3.2536   1.1939  -1.3555
 57T  CAF  C  CR16   0  -0.274  -2.6947  -0.0741  -1.3929
 57T  CAE  C  CR6    0   0.127  -1.5893  -0.3983  -0.6047
 57T  CAG  C  C1     0  -0.258  -0.8919  -1.6881  -0.6456
 57T  CAH  C  C      0  -0.284  -1.3790  -2.9290  -0.7255
 57T  CAI  C  C      0   0.420  -2.8283  -3.4011  -0.6796
 57T  OAR  O  O      0  -0.584  -2.9673  -4.6019  -0.9912
 57T  OAQ  O  OC    -1  -0.558  -3.7013  -2.6040  -0.3172
 57T  SAJ  S  S2     0   0.032  -0.3645  -4.3922  -0.8294
 57T  SAK  S  S2     0  -0.084   1.5797  -3.6971  -0.7247
 57T  CAL  C  C      0  -0.297   1.8670  -3.6982   1.0202
 57T  CAN  C  C      0   0.439   1.7693  -5.0595   1.7316
 57T  OAP  O  OC    -1  -0.588   1.8374  -5.0343   2.9745
 57T  OAO  O  O      0  -0.579   1.6422  -6.0517   0.9997
 57T  CAM  C  C1     0  -0.237   2.2096  -2.6016   1.7123
 57T  CAS  C  CR6    0   0.127   2.3571  -1.1993   1.3255
 57T  CAU  C  CR16   0  -0.291   2.1489  -0.2436   2.3273
 57T  CAV  C  CR16   0  -0.222   2.2114   1.1153   2.0663
 57T  CAW  C  CR6    0  -0.232   2.5057   1.5397   0.7782
 57T  IAZ  I  I      0   0.058   2.5697   3.5956   0.3509
 57T  CAX  C  CR16   0  -0.206   2.7555   0.6202  -0.2297
 57T  CAY  C  CR16   0  -0.293   2.6887  -0.7371   0.0484
 57T  H1   H  HCR6   0   0.260  -0.1683   0.3889   0.7986
 57T  H2   H  HCR6   0   0.270  -1.1535   2.6210   0.9055
 57T  H3   H  HCR6   0   0.275  -4.1062   1.4156  -1.9832
 57T  H4   H  HCR6   0   0.255  -3.1185  -0.8058  -2.0643
 57T  H5   H  H      0   0.276   0.1888  -1.5876  -0.5975
 57T  H8   H  H      0   0.261   2.3607  -2.7795   2.7728
 57T  H9   H  HCR6   0   0.269   1.9126  -0.5693   3.3328
 57T  H10  H  HCR6   0   0.282   2.0287   1.8219   2.8641
 57T  H11  H  HCR6   0   0.281   3.0095   0.9423  -1.2301
 57T  H12  H  HCR6   0   0.273   2.9099  -1.4312  -0.7488

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    2.101  0.020  2.101
 57T  CAV  CAW  aromatic  1.388  0.020  1.388
 57T  CAV  CAU  aromatic  1.385  0.020  1.385
 57T  CAW  CAX  aromatic  1.387  0.020  1.387
 57T  CAU  CAS  aromatic  1.400  0.020  1.400
 57T  CAX  CAY  aromatic  1.387  0.020  1.387
 57T  CAS  CAY  aromatic  1.398  0.020  1.398
 57T  CAS  CAM  single    1.462  0.020  1.462
 57T  CAM  CAL  double    1.341  0.020  1.341
 57T  OAO  CAN  deloc     1.240  0.020  1.240
 57T  CAL  CAN  single    1.539  0.020  1.539
 57T  CAL  SAK  single    1.768  0.020  1.768
 57T  CAN  OAP  deloc     1.245  0.020  1.245
 57T  SAK  SAJ  single    2.067  0.020  2.067
 57T  OAR  CAI  deloc     1.248  0.020  1.248
 57T  CAI  OAQ  deloc     1.236  0.020  1.236
 57T  CAI  CAH  single    1.525  0.020  1.525
 57T  SAJ  CAH  single    1.784  0.020  1.784
 57T  CAH  CAG  double    1.335  0.020  1.335
 57T  CAC  CAD  aromatic  1.387  0.020  1.387
 57T  CAC  CAB  aromatic  1.386  0.020  1.386
 57T  CAD  CAE  aromatic  1.396  0.020  1.396
 57T  IAT  CAB  single    2.104  0.020  2.104
 57T  CAB  CAA  aromatic  1.389  0.020  1.389
 57T  CAG  CAE  single    1.467  0.020  1.467
 57T  CAE  CAF  aromatic  1.396  0.020  1.396
 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  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  119.41  3.000
 57T  H1   CAD  CAC  118.75  3.000
 57T  CAE  CAD  CAC  121.83  3.000
 57T  H2   CAC  CAB  121.53  3.000
 57T  H2   CAC  CAD  119.61  3.000
 57T  CAB  CAC  CAD  118.86  3.000
 57T  CAA  CAB  IAT  119.62  3.000
 57T  CAA  CAB  CAC  120.72  3.000
 57T  IAT  CAB  CAC  119.65  3.000
 57T  H3   CAA  CAF  119.32  3.000
 57T  H3   CAA  CAB  121.11  3.000
 57T  CAF  CAA  CAB  119.58  3.000
 57T  H4   CAF  CAE  120.31  3.000
 57T  H4   CAF  CAA  118.58  3.000
 57T  CAE  CAF  CAA  121.10  3.000
 57T  CAG  CAE  CAF  124.40  3.000
 57T  CAF  CAE  CAD  117.87  3.000
 57T  CAG  CAE  CAD  117.53  3.000
 57T  H5   CAG  CAH  116.84  3.000
 57T  H5   CAG  CAE  112.97  3.000
 57T  CAH  CAG  CAE  130.18  3.000
 57T  SAJ  CAH  CAI  106.76  3.000
 57T  SAJ  CAH  CAG  123.94  3.000
 57T  CAI  CAH  CAG  129.24  3.000
 57T  OAQ  CAI  OAR  127.93  3.000
 57T  OAQ  CAI  CAH  118.70  3.000
 57T  OAR  CAI  CAH  113.34  3.000
 57T  SAK  SAJ  CAH  104.84  3.000
 57T  CAL  SAK  SAJ  101.69  3.000
 57T  CAM  CAL  CAN  120.06  3.000
 57T  CAN  CAL  SAK  116.51  3.000
 57T  CAM  CAL  SAK  123.38  3.000
 57T  OAO  CAN  OAP  127.68  3.000
 57T  OAP  CAN  CAL  116.11  3.000
 57T  OAO  CAN  CAL  116.21  3.000
 57T  H8   CAM  CAS  113.67  3.000
 57T  H8   CAM  CAL  113.93  3.000
 57T  CAS  CAM  CAL  132.33  3.000
 57T  CAY  CAS  CAU  117.60  3.000
 57T  CAY  CAS  CAM  125.63  3.000
 57T  CAU  CAS  CAM  116.77  3.000
 57T  H9   CAU  CAV  118.68  3.000
 57T  H9   CAU  CAS  119.44  3.000
 57T  CAV  CAU  CAS  121.88  3.000
 57T  H10  CAV  CAW  121.39  3.000
 57T  H10  CAV  CAU  119.63  3.000
 57T  CAW  CAV  CAU  118.98  3.000
 57T  CAX  CAW  IAZ  119.70  3.000
 57T  CAX  CAW  CAV  120.66  3.000
 57T  IAZ  CAW  CAV  119.64  3.000
 57T  H11  CAX  CAY  119.23  3.000
 57T  H11  CAX  CAW  121.14  3.000
 57T  CAY  CAX  CAW  119.63  3.000
 57T  H12  CAY  CAX  118.11  3.000
 57T  H12  CAY  CAS  120.69  3.000
 57T  CAX  CAY  CAS  121.20  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  Var_01    CAH  CAG  CAE  CAD   143.67  30.0  2
 57T  Var_02    CAU  CAS  CAM  CAL   152.61  30.0  2
 57T  Var_03    CAI  CAH  CAG  CAE    -5.84   0.0  2
 57T  Var_04    CAS  CAM  CAL  SAK     4.15   0.0  2
 57T  Var_05    OAR  CAI  CAH  CAG   169.29  30.0  2
 57T  Var_06    CAM  CAL  SAK  SAJ  -121.71  30.0  2
 57T  Var_07    OAO  CAN  CAL  SAK     7.56  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-4  CAL  0.020
 57T  plan-4  CAN  0.020
 57T  plan-4  OAP  0.020
 57T  plan-4  OAO  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

