# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:48:22 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3
#
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
 NX3  NX3  N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide  ligand  42  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NX3
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
 NX3  S1    S   S2    0   0.264   2.5209  -3.5962   0.8333
 NX3  C2    C   CR5   0  -0.362   1.5988  -2.2911   0.1776
 NX3  C3    C   CR5   0   0.004   0.2473  -2.4605   0.4128
 NX3  C4    C   CR15  0  -0.169  -0.0138  -3.6545   1.1401
 NX3  C5    C   CR15  0  -0.433   1.1194  -4.3508   1.4288
 NX3  C6    C   C     0   0.605   2.1711  -1.1618  -0.5361
 NX3  N7    N   NC1   0  -0.852   3.5459  -1.0821  -0.5727
 NX3  O8    O   O     0  -0.428   1.4718  -0.3237  -1.0703
 NX3  S9    S   S     0   1.389   4.3739   0.1309  -1.3894
 NX3  S10   S   S2    0   0.122  -0.9647  -1.3289  -0.1303
 NX3  C11   C   CH2   0  -0.666  -2.4873  -2.0340   0.5892
 NX3  C12   C   CR6   0   0.111  -3.6010  -1.1107   0.1996
 NX3  C13   C   CR16  0  -0.282  -4.2781  -1.2821  -1.0033
 NX3  C14   C   CR16  0  -0.199  -5.2882  -0.4115  -1.3743
 NX3  C15   C   CR6   0  -0.014  -5.6286   0.6488  -0.5477
 NX3  C16   C   CR6   0   0.022  -4.9513   0.8319   0.6529
 NX3  C17   C   CR16  0  -0.246  -3.9404  -0.0425   1.0203
 NX3  CL18  CL  CL    0  -0.094  -5.3556   2.1409   1.6963
 NX3  CL19  CL  CL    0  -0.093  -6.8881   1.7227  -1.0193
 NX3  O20   O   OS    0  -0.642   5.7665  -0.1895  -1.1366
 NX3  O21   O   OS    0  -0.622   3.8831   0.2000  -2.7484
 NX3  C22   C   CR6   0  -0.185   3.9508   1.6133  -0.5285
 NX3  C23   C   CR16  0  -0.257   3.0705   2.5106  -1.1092
 NX3  C24   C   CR16  0  -0.243   2.7912   3.6743  -0.4029
 NX3  C25   C   CR16  0  -0.303   3.3630   3.9183   0.8315
 NX3  C26   C   CR6   0   0.333   4.2496   2.9993   1.4140
 NX3  C27   C   CR16  0  -0.304   4.5479   1.8325   0.7041
 NX3  N28   N   NH2   0  -0.859   4.7747   3.2201   2.6606
 NX3  H4    H   HCR5  0   0.294  -0.9928  -3.9945   1.4381
 NX3  H5    H   HCR5  0   0.320   1.1927  -5.2861   1.9624
 NX3  HN7   H   HNC1  0   0.443   4.1364  -1.6934  -0.0211
 NX3  H11   H   HCH2  0   0.306  -2.6601  -3.0346   0.1931
 NX3  H11A  H   HCH2  0   0.306  -2.3903  -2.0944   1.6732
 NX3  H13   H   HCR6  0   0.274  -4.0222  -2.1042  -1.6592
 NX3  H14   H   HCR6  0   0.292  -5.8136  -0.5532  -2.3085
 NX3  H17   H   HCR6  0   0.288  -3.4216   0.1086   1.9582
 NX3  H23   H   HCR6  0   0.276   2.6180   2.3225  -2.0708
 NX3  H24   H   HCR6  0   0.270   2.1134   4.4035  -0.8262
 NX3  H25   H   HCR6  0   0.273   3.1248   4.8337   1.3598
 NX3  H27   H   HCR6  0   0.287   5.2411   1.1152   1.1262
 NX3  HN28  H   HNH2  0   0.387   4.8154   4.1784   2.9674
 NX3  HN2A  H   HNH2  0   0.387   5.6064   2.7044   2.8979

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
 NX3  C2    S1    aromatic  1.727  0.020  1.727
 NX3  S1    C5    aromatic  1.699  0.020  1.699
 NX3  C6    C2    single    1.453  0.020  1.453
 NX3  C3    C2    aromatic  1.382  0.020  1.382
 NX3  S10   C3    single    1.745  0.020  1.745
 NX3  C3    C4    aromatic  1.422  0.020  1.422
 NX3  C4    C5    aromatic  1.361  0.020  1.361
 NX3  C4    H4    single    0.930  0.020  1.080
 NX3  C5    H5    single    0.930  0.020  1.080
 NX3  O8    C6    double    1.215  0.020  1.215
 NX3  C6    N7    single    1.378  0.020  1.378
 NX3  S9    N7    single    1.681  0.020  1.681
 NX3  N7    HN7   single    0.860  0.020  1.020
 NX3  O21   S9    double    1.447  0.020  1.447
 NX3  C22   S9    single    1.766  0.020  1.766
 NX3  S9    O20   double    1.451  0.020  1.451
 NX3  S10   C11   single    1.826  0.020  1.826
 NX3  C12   C11   single    1.498  0.020  1.498
 NX3  C11   H11   single    0.970  0.020  1.090
 NX3  C11   H11A  single    0.970  0.020  1.090
 NX3  C13   C12   aromatic  1.391  0.020  1.391
 NX3  C17   C12   aromatic  1.389  0.020  1.389
 NX3  C14   C13   aromatic  1.384  0.020  1.384
 NX3  C13   H13   single    0.930  0.020  1.080
 NX3  C15   C14   aromatic  1.387  0.020  1.387
 NX3  C14   H14   single    0.930  0.020  1.080
 NX3  CL19  C15   single    1.721  0.020  1.721
 NX3  C15   C16   aromatic  1.391  0.020  1.391
 NX3  CL18  C16   single    1.722  0.020  1.722
 NX3  C16   C17   aromatic  1.386  0.020  1.386
 NX3  C17   H17   single    0.930  0.020  1.080
 NX3  C23   C22   aromatic  1.385  0.020  1.385
 NX3  C22   C27   aromatic  1.387  0.020  1.387
 NX3  C24   C23   aromatic  1.390  0.020  1.390
 NX3  C23   H23   single    0.930  0.020  1.080
 NX3  C24   C25   aromatic  1.382  0.020  1.382
 NX3  C24   H24   single    0.930  0.020  1.080
 NX3  C25   C26   aromatic  1.403  0.020  1.403
 NX3  C25   H25   single    0.930  0.020  1.080
 NX3  C26   C27   aromatic  1.398  0.020  1.398
 NX3  C26   N28   single    1.371  0.020  1.371
 NX3  C27   H27   single    0.930  0.020  1.080
 NX3  N28   HN28  single    0.890  0.020  1.040
 NX3  N28   HN2A  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
 NX3  C5    S1   C2     91.62  3.000
 NX3  C6    C2   C3    124.32  3.000
 NX3  C3    C2   S1    111.39  3.000
 NX3  C6    C2   S1    124.29  3.000
 NX3  S10   C3   C4    125.18  3.000
 NX3  C4    C3   C2    111.68  3.000
 NX3  S10   C3   C2    123.14  3.000
 NX3  H4    C4   C5    122.41  3.000
 NX3  H4    C4   C3    124.93  3.000
 NX3  C5    C4   C3    112.66  3.000
 NX3  H5    C5   C4    127.21  3.000
 NX3  H5    C5   S1    120.13  3.000
 NX3  C4    C5   S1    112.65  3.000
 NX3  O8    C6   N7    121.52  3.000
 NX3  N7    C6   C2    116.81  3.000
 NX3  O8    C6   C2    121.68  3.000
 NX3  HN7   N7   S9    114.39  3.000
 NX3  HN7   N7   C6    122.16  3.000
 NX3  S9    N7   C6    123.12  3.000
 NX3  C22   S9   O21   109.67  3.000
 NX3  C22   S9   O20   109.29  3.000
 NX3  O21   S9   O20   119.99  3.000
 NX3  O20   S9   N7    103.22  3.000
 NX3  C22   S9   N7    104.54  3.000
 NX3  O21   S9   N7    108.90  3.000
 NX3  C11   S10  C3    101.89  3.000
 NX3  H11A  C11  H11   108.95  3.000
 NX3  H11A  C11  C12   111.03  3.000
 NX3  H11   C11  C12   110.70  3.000
 NX3  H11A  C11  S10   109.82  3.000
 NX3  H11   C11  S10   110.10  3.000
 NX3  C12   C11  S10   106.23  3.000
 NX3  C17   C12  C13   119.12  3.000
 NX3  C17   C12  C11   120.13  3.000
 NX3  C13   C12  C11   120.71  3.000
 NX3  H13   C13  C14   119.20  3.000
 NX3  H13   C13  C12   120.17  3.000
 NX3  C14   C13  C12   120.63  3.000
 NX3  H14   C14  C15   119.73  3.000
 NX3  H14   C14  C13   120.25  3.000
 NX3  C15   C14  C13   120.02  3.000
 NX3  CL19  C15  C16   120.72  3.000
 NX3  C16   C15  C14   119.72  3.000
 NX3  CL19  C15  C14   119.56  3.000
 NX3  CL18  C16  C17   119.35  3.000
 NX3  C17   C16  C15   120.06  3.000
 NX3  CL18  C16  C15   120.59  3.000
 NX3  H17   C17  C16   119.41  3.000
 NX3  H17   C17  C12   120.14  3.000
 NX3  C16   C17  C12   120.45  3.000
 NX3  C27   C22  C23   122.95  3.000
 NX3  C27   C22  S9    117.57  3.000
 NX3  C23   C22  S9    119.47  3.000
 NX3  H23   C23  C24   120.97  3.000
 NX3  H23   C23  C22   121.82  3.000
 NX3  C24   C23  C22   117.21  3.000
 NX3  H24   C24  C25   119.32  3.000
 NX3  H24   C24  C23   119.44  3.000
 NX3  C25   C24  C23   121.24  3.000
 NX3  H25   C25  C26   119.32  3.000
 NX3  H25   C25  C24   119.59  3.000
 NX3  C26   C25  C24   121.09  3.000
 NX3  N28   C26  C27   120.96  3.000
 NX3  N28   C26  C25   120.93  3.000
 NX3  C27   C26  C25   118.07  3.000
 NX3  H27   C27  C26   119.44  3.000
 NX3  H27   C27  C22   121.14  3.000
 NX3  C26   C27  C22   119.42  3.000
 NX3  HN2A  N28  HN28  112.47  3.000
 NX3  HN2A  N28  C26   116.63  3.000
 NX3  HN28  N28  C26   116.48  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
 NX3  CONST_01  C4    C3   C2   S1      0.00   0.0  0
 NX3  CONST_02  C3    C4   C5   S1      0.00   0.0  0
 NX3  CONST_03  C4    C5   S1   C2      0.00   0.0  0
 NX3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 NX3  CONST_05  C5    S1   C2   C3      0.00   0.0  0
 NX3  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 NX3  CONST_07  C15   C16  C17  C12     0.00   0.0  0
 NX3  CONST_08  C16   C17  C12  C13     0.00   0.0  0
 NX3  CONST_09  C16   C15  C14  C13     0.00   0.0  0
 NX3  CONST_10  C17   C12  C13  C14     0.00   0.0  0
 NX3  CONST_11  C17   C16  C15  C14     0.00   0.0  0
 NX3  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 NX3  CONST_13  C25   C26  C27  C22     0.00   0.0  0
 NX3  CONST_14  C26   C27  C22  C23     0.00   0.0  0
 NX3  CONST_15  C26   C25  C24  C23     0.00   0.0  0
 NX3  CONST_16  C27   C22  C23  C24     0.00   0.0  0
 NX3  CONST_17  C27   C26  C25  C24     0.00   0.0  0
 NX3  CONST_18  S10   C3   C2   S1    180.00   0.0  0
 NX3  CONST_19  C6    C2   C3   C4    180.00   0.0  0
 NX3  CONST_20  C6    C2   S1   C5    180.00   0.0  0
 NX3  CONST_21  S10   C3   C4   C5    180.00   0.0  0
 NX3  CONST_22  C24   C23  C22  S9    180.00   0.0  0
 NX3  CONST_23  C26   C27  C22  S9    180.00   0.0  0
 NX3  CONST_24  C14   C13  C12  C11   180.00   0.0  0
 NX3  CONST_25  C16   C17  C12  C11   180.00   0.0  0
 NX3  CONST_26  CL18  C16  C17  C12   180.00   0.0  0
 NX3  CONST_27  CL19  C15  C14  C13   180.00   0.0  0
 NX3  CONST_28  CL18  C16  C15  C14   180.00   0.0  0
 NX3  CONST_29  CL19  C15  C16  C17   180.00   0.0  0
 NX3  CONST_30  N28   C26  C27  C22   180.00   0.0  0
 NX3  CONST_31  N28   C26  C25  C24   180.00   0.0  0
 NX3  CONST_32  H4    C4   C5   S1    180.00   0.0  0
 NX3  CONST_33  H5    C5   S1   C2    180.00   0.0  0
 NX3  CONST_34  H14   C14  C13  C12   180.00   0.0  0
 NX3  CONST_35  H17   C17  C12  C13   180.00   0.0  0
 NX3  CONST_36  H13   C13  C14  C15   180.00   0.0  0
 NX3  CONST_37  H24   C24  C23  C22   180.00   0.0  0
 NX3  CONST_38  H27   C27  C22  C23   180.00   0.0  0
 NX3  CONST_39  H25   C25  C24  C23   180.00   0.0  0
 NX3  CONST_40  H23   C23  C24  C25   180.00   0.0  0
 NX3  CONST_43  S9    N7   C6   C2    180.00   0.0  0
 NX3  CONST_44  HN7   N7   C6   C2      0.00   0.0  0
 NX3  CONST_45  S9    N7   C6   O8      0.00   0.0  0
 NX3  Var_01    O8    C6   C2   S1    174.04  30.0  2
 NX3  Var_02    C12   C11  S10  C3    178.92  30.0  3
 NX3  Var_03    C23   C22  S9   N7   -106.18  30.0  3
 NX3  Var_04    C13   C12  C11  S10    87.92  30.0  2
 NX3  Var_05    C22   S9   N7   C6     65.15  30.0  1

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
 NX3  plan-1  S1    0.020
 NX3  plan-1  C2    0.020
 NX3  plan-1  C3    0.020
 NX3  plan-1  C4    0.020
 NX3  plan-1  C5    0.020
 NX3  plan-1  C6    0.020
 NX3  plan-1  S10   0.020
 NX3  plan-1  H4    0.020
 NX3  plan-1  H5    0.020
 NX3  plan-2  C11   0.020
 NX3  plan-2  C12   0.020
 NX3  plan-2  C13   0.020
 NX3  plan-2  C14   0.020
 NX3  plan-2  C15   0.020
 NX3  plan-2  C16   0.020
 NX3  plan-2  C17   0.020
 NX3  plan-2  CL18  0.020
 NX3  plan-2  CL19  0.020
 NX3  plan-2  H13   0.020
 NX3  plan-2  H14   0.020
 NX3  plan-2  H17   0.020
 NX3  plan-3  S9    0.020
 NX3  plan-3  C22   0.020
 NX3  plan-3  C23   0.020
 NX3  plan-3  C24   0.020
 NX3  plan-3  C25   0.020
 NX3  plan-3  C26   0.020
 NX3  plan-3  C27   0.020
 NX3  plan-3  N28   0.020
 NX3  plan-3  H23   0.020
 NX3  plan-3  H24   0.020
 NX3  plan-3  H25   0.020
 NX3  plan-3  H27   0.020
 NX3  plan-4  C2    0.020
 NX3  plan-4  C6    0.020
 NX3  plan-4  N7    0.020
 NX3  plan-4  O8    0.020
 NX3  plan-4  S9    0.020
 NX3  plan-4  HN7   0.020
 NX3  plan-5  C26   0.020
 NX3  plan-5  N28   0.020
 NX3  plan-5  HN28  0.020
 NX3  plan-5  HN2A  0.020

