# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 05:16:32 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N
#
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
 CCT  CCT  '5-(4-cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid'  ligand  40  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CCT
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
 CCT  C1    C  C1     0  -0.216   4.5177   0.1390  -0.8277
 CCT  C2    C  C      0  -0.013   5.3824  -0.7701  -0.2176
 CCT  C3    C  C1     0  -0.218   4.8680  -1.8586   0.4863
 CCT  C4    C  C1     0  -0.311   3.5008  -2.0282   0.5812
 CCT  C5    C  C      0   0.166   2.6201  -1.1278  -0.0264
 CCT  C6    C  C1     0  -0.311   3.1527  -0.0453  -0.7344
 CCT  C7    C  CR5    0  -0.460  -1.1157  -2.1948   0.3396
 CCT  C8    C  CR5    0   0.464  -1.0953  -0.8463   0.0843
 CCT  C9    C  CR15   0  -0.249   0.2160  -0.3307  -0.0666
 CCT  C10   C  CR5    0  -0.209   1.1752  -1.2998   0.0710
 CCT  S11   S  S2     0   0.247   0.4710  -2.8382   0.3955
 CCT  C12   C  CSP    0   0.056   6.7929  -0.5878  -0.3159
 CCT  N13   N  NS     0  -0.251   7.9336  -0.4421  -0.3947
 CCT  O15   O  OC    -1  -0.571  -2.0753  -4.2772   0.7493
 CCT  O16   O  O      0  -0.593  -3.4206  -2.5017   0.5170
 CCT  S18   S  S      0   1.357  -2.5375   1.1468  -0.9632
 CCT  C19   C  C      0   0.169  -2.2514   2.9267   1.1489
 CCT  C20   C  C      0  -0.267  -1.8072   2.5297  -0.1209
 CCT  C21   C  C1     0  -0.233  -0.8034   3.2160  -0.7953
 CCT  C22   C  C1     0  -0.263  -0.2050   4.3185  -0.2071
 CCT  C23   C  C1     0  -0.218  -0.6191   4.7268   1.0505
 CCT  C24   C  C1     0  -0.301  -1.6263   4.0375   1.7102
 CCT  O26   O  OS     0  -0.653  -3.9805   1.3147  -1.0250
 CCT  O27   O  OS     0  -0.638  -1.8023   0.9502  -2.2034
 CCT  H1    H  H      0   0.286   4.9131   0.9811  -1.3787
 CCT  H3    H  H      0   0.286   5.5334  -2.5637   0.9662
 CCT  H4    H  H      0   0.271   3.1216  -2.8670   1.1510
 CCT  H6    H  H      0   0.263   2.4983   0.6533  -1.2380
 CCT  H9    H  HCR5   0   0.271   0.4490   0.7113  -0.2309
 CCT  H17   H  HNC1   0   0.426  -3.0897  -0.7565   0.1995
 CCT  H21   H  H      0   0.290  -0.4839   2.8969  -1.7774
 CCT  H22   H  H      0   0.271   0.5759   4.8504  -0.7328
 CCT  H23   H  H      0   0.271  -0.1600   5.5848   1.5235
 CCT  H24   H  H      0   0.266  -1.9395   4.3671   2.6928
 CCT  H251  H  HCH3   0   0.260  -4.2539   2.1436   1.3616
 CCT  H252  H  HCH3   0   0.265  -3.0228   1.2133   2.1953
 CCT  H253  H  HCH3   0   0.257  -3.5403   2.7665   2.8437
 CCT  C14   C  C      0   0.466  -2.3028  -3.0753   0.5555
 CCT  N17   N  NC1    0  -0.882  -2.2841  -0.1188   0.0628
 CCT  C25   C  CH3    0  -0.750  -3.3265   2.2246   1.9249

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
 CCT  C1   C2    aromatic  1.395  0.020  1.395
 CCT  C1   C6    aromatic  1.380  0.020  1.380
 CCT  C1   H1    single    0.930  0.020  1.080
 CCT  C2   C3    aromatic  1.395  0.020  1.395
 CCT  C2   C12   single    1.426  0.020  1.426
 CCT  C3   C4    aromatic  1.381  0.020  1.381
 CCT  C3   H3    single    0.930  0.020  1.080
 CCT  C4   C5    aromatic  1.398  0.020  1.398
 CCT  C4   H4    single    0.930  0.020  1.080
 CCT  C5   C6    aromatic  1.399  0.020  1.399
 CCT  C5   C10   single    1.458  0.020  1.458
 CCT  C6   H6    single    0.930  0.020  1.080
 CCT  C7   C8    aromatic  1.373  0.020  1.373
 CCT  C7   S11   aromatic  1.713  0.020  1.713
 CCT  C7   C14   single    1.494  0.020  1.494
 CCT  C8   C9    aromatic  1.417  0.020  1.417
 CCT  C8   N17   single    1.394  0.020  1.394
 CCT  C9   C10   aromatic  1.370  0.020  1.370
 CCT  C9   H9    single    0.930  0.020  1.080
 CCT  C10  S11   aromatic  1.723  0.020  1.723
 CCT  C12  N13   triple    1.153  0.020  1.153
 CCT  C14  O15   deloc     1.239  0.020  1.239
 CCT  C14  O16   deloc     1.257  0.020  1.257
 CCT  N17  S18   single    1.649  0.020  1.649
 CCT  N17  H17   single    0.890  0.020  1.040
 CCT  S18  C20   single    1.776  0.020  1.776
 CCT  S18  O26   double    1.454  0.020  1.454
 CCT  S18  O27   double    1.455  0.020  1.455
 CCT  C19  C20   aromatic  1.403  0.020  1.403
 CCT  C19  C24   aromatic  1.393  0.020  1.393
 CCT  C19  C25   single    1.500  0.020  1.500
 CCT  C20  C21   aromatic  1.390  0.020  1.390
 CCT  C21  C22   aromatic  1.385  0.020  1.385
 CCT  C21  H21   single    0.930  0.020  1.080
 CCT  C22  C23   aromatic  1.386  0.020  1.386
 CCT  C22  H22   single    0.930  0.020  1.080
 CCT  C23  C24   aromatic  1.387  0.020  1.387
 CCT  C23  H23   single    0.930  0.020  1.080
 CCT  C24  H24   single    0.930  0.020  1.080
 CCT  C25  H251  single    0.970  0.020  1.090
 CCT  C25  H252  single    0.970  0.020  1.090
 CCT  C25  H253  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
 CCT  H1    C1   C6    120.00  3.000
 CCT  H1    C1   C2    120.24  3.000
 CCT  C6    C1   C2    119.75  3.000
 CCT  C12   C2   C3    119.97  3.000
 CCT  C12   C2   C1    119.98  3.000
 CCT  C3    C2   C1    120.05  3.000
 CCT  H3    C3   C4    119.90  3.000
 CCT  H3    C3   C2    120.38  3.000
 CCT  C4    C3   C2    119.71  3.000
 CCT  H4    C4   C5    120.47  3.000
 CCT  H4    C4   C3    118.55  3.000
 CCT  C5    C4   C3    120.97  3.000
 CCT  C10   C5   C6    120.16  3.000
 CCT  C10   C5   C4    121.26  3.000
 CCT  C6    C5   C4    118.58  3.000
 CCT  H6    C6   C5    120.34  3.000
 CCT  H6    C6   C1    118.72  3.000
 CCT  C5    C6   C1    120.93  3.000
 CCT  C14   C7   S11   120.66  3.000
 CCT  C14   C7   C8    128.15  3.000
 CCT  S11   C7   C8    111.18  3.000
 CCT  N17   C8   C9    126.70  3.000
 CCT  N17   C8   C7    120.20  3.000
 CCT  C9    C8   C7    113.01  3.000
 CCT  H9    C9   C10   123.12  3.000
 CCT  H9    C9   C8    124.52  3.000
 CCT  C10   C9   C8    112.31  3.000
 CCT  S11   C10  C9    111.36  3.000
 CCT  S11   C10  C5    121.53  3.000
 CCT  C9    C10  C5    127.11  3.000
 CCT  C10   S11  C7     92.12  3.000
 CCT  N13   C12  C2    180.00  3.000
 CCT  O27   S18  O26   118.74  3.000
 CCT  O27   S18  C20   107.55  3.000
 CCT  O26   S18  C20   109.77  3.000
 CCT  O27   S18  N17   110.43  3.000
 CCT  O26   S18  N17   105.52  3.000
 CCT  C20   S18  N17   103.84  3.000
 CCT  C25   C19  C24   119.10  3.000
 CCT  C25   C19  C20   124.25  3.000
 CCT  C24   C19  C20   116.64  3.000
 CCT  C21   C20  C19   121.87  3.000
 CCT  C21   C20  S18   116.81  3.000
 CCT  C19   C20  S18   121.29  3.000
 CCT  H21   C21  C22   119.54  3.000
 CCT  H21   C21  C20   120.55  3.000
 CCT  C22   C21  C20   119.91  3.000
 CCT  H22   C22  C23   120.81  3.000
 CCT  H22   C22  C21   119.80  3.000
 CCT  C23   C22  C21   119.39  3.000
 CCT  H23   C23  C24   119.61  3.000
 CCT  H23   C23  C22   120.24  3.000
 CCT  C24   C23  C22   120.14  3.000
 CCT  H24   C24  C23   119.36  3.000
 CCT  H24   C24  C19   118.60  3.000
 CCT  C23   C24  C19   122.04  3.000
 CCT  O16   C14  O15   127.66  3.000
 CCT  O16   C14  C7    115.68  3.000
 CCT  O15   C14  C7    116.66  3.000
 CCT  H17   N17  S18   115.78  3.000
 CCT  H17   N17  C8    109.85  3.000
 CCT  S18   N17  C8    122.77  3.000
 CCT  H253  C25  H252  107.91  3.000
 CCT  H253  C25  H251  107.86  3.000
 CCT  H252  C25  H251  107.27  3.000
 CCT  H253  C25  C19   110.16  3.000
 CCT  H252  C25  C19   111.28  3.000
 CCT  H251  C25  C19   112.19  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
 CCT  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 CCT  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 CCT  CONST_03  C10   C5   C6   C1   180.00   0.0  0
 CCT  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 CCT  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 CCT  CONST_06  C6    C1   C2   C3     0.00   0.0  0
 CCT  CONST_07  C6    C5   C4   C3     0.00   0.0  0
 CCT  CONST_08  C10   C5   C4   C3   180.00   0.0  0
 CCT  CONST_11  C8    C9   C10  C5   180.00   0.0  0
 CCT  CONST_12  C7    S11  C10  C5   180.00   0.0  0
 CCT  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 CCT  CONST_16  C9    C10  S11  C7     0.00   0.0  0
 CCT  CONST_17  C10   S11  C7   C8     0.00   0.0  0
 CCT  CONST_18  S11   C10  C9   C8     0.00   0.0  0
 CCT  CONST_19  S11   C7   C8   C9     0.00   0.0  0
 CCT  CONST_20  C22   C21  C20  C19    0.00   0.0  0
 CCT  CONST_21  C22   C23  C24  C19    0.00   0.0  0
 CCT  CONST_22  C23   C24  C19  C20    0.00   0.0  0
 CCT  CONST_23  C23   C22  C21  C20    0.00   0.0  0
 CCT  CONST_24  C24   C19  C20  C21    0.00   0.0  0
 CCT  CONST_25  C24   C23  C22  C21    0.00   0.0  0
 CCT  CONST_26  C12   C2   C3   C4   180.00   0.0  0
 CCT  CONST_27  C12   C2   C1   C6   180.00   0.0  0
 CCT  CONST_28  C14   C7   C8   C9   180.00   0.0  0
 CCT  CONST_29  N17   C8   C9   C10  180.00   0.0  0
 CCT  CONST_30  C14   C7   S11  C10  180.00   0.0  0
 CCT  CONST_31  N17   C8   C7   S11  180.00   0.0  0
 CCT  CONST_32  C24   C19  C20  S18  180.00   0.0  0
 CCT  CONST_33  C22   C21  C20  S18  180.00   0.0  0
 CCT  CONST_34  C25   C19  C20  C21  180.00   0.0  0
 CCT  CONST_35  C25   C19  C24  C23  180.00   0.0  0
 CCT  CONST_36  H3    C3   C2   C1   180.00   0.0  0
 CCT  CONST_37  H6    C6   C1   C2   180.00   0.0  0
 CCT  CONST_38  H4    C4   C3   C2   180.00   0.0  0
 CCT  CONST_39  H1    C1   C2   C3   180.00   0.0  0
 CCT  CONST_40  H9    C9   C10  C5     0.00   0.0  0
 CCT  CONST_41  H21   C21  C20  C19  180.00   0.0  0
 CCT  CONST_42  H23   C23  C24  C19  180.00   0.0  0
 CCT  CONST_43  H24   C24  C19  C20  180.00   0.0  0
 CCT  CONST_44  H22   C22  C21  C20  180.00   0.0  0
 CCT  CONST_47  H17   N17  C8   C7     0.00   0.0  0
 CCT  Var_01    O15   C14  C7   C8   178.81  30.0  2
 CCT  Var_02    C20   S18  N17  C8   -84.29  30.0  3
 CCT  Var_03    C19   C20  S18  N17  -59.45  30.0  2
 CCT  Var_04    H251  C25  C19  C20  -55.60  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
 CCT  plan-1  C5   0.020
 CCT  plan-1  C7   0.020
 CCT  plan-1  C8   0.020
 CCT  plan-1  C9   0.020
 CCT  plan-1  C10  0.020
 CCT  plan-1  S11  0.020
 CCT  plan-1  H9   0.020
 CCT  plan-1  C14  0.020
 CCT  plan-1  N17  0.020
 CCT  plan-2  C1   0.020
 CCT  plan-2  C2   0.020
 CCT  plan-2  C3   0.020
 CCT  plan-2  C4   0.020
 CCT  plan-2  C5   0.020
 CCT  plan-2  C6   0.020
 CCT  plan-2  C10  0.020
 CCT  plan-2  C12  0.020
 CCT  plan-2  N13  0.020
 CCT  plan-2  H1   0.020
 CCT  plan-2  H3   0.020
 CCT  plan-2  H4   0.020
 CCT  plan-2  H6   0.020
 CCT  plan-3  S18  0.020
 CCT  plan-3  C19  0.020
 CCT  plan-3  C20  0.020
 CCT  plan-3  C21  0.020
 CCT  plan-3  C22  0.020
 CCT  plan-3  C23  0.020
 CCT  plan-3  C24  0.020
 CCT  plan-3  H21  0.020
 CCT  plan-3  H22  0.020
 CCT  plan-3  H23  0.020
 CCT  plan-3  H24  0.020
 CCT  plan-3  C25  0.020
 CCT  plan-4  C8   0.020
 CCT  plan-4  S18  0.020
 CCT  plan-4  H17  0.020
 CCT  plan-4  N17  0.020
 CCT  plan-5  C7   0.020
 CCT  plan-5  O15  0.020
 CCT  plan-5  O16  0.020
 CCT  plan-5  C14  0.020

