# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 18:17:08 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1
#
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
 4TW  4TW  N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide  ligand  43  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4TW
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
 4TW  C1   C  CH3   0  -0.794   6.2817  -0.1916  -2.4424
 4TW  S2   S  S     0   1.317   6.7508   0.8139  -1.0539
 4TW  O3   O  OS    0  -0.654   7.6068   0.0208  -0.1888
 4TW  O4   O  OS    0  -0.664   7.2127   2.1020  -1.5417
 4TW  N5   N  NC1   0  -0.820   5.3474   1.1275  -0.2145
 4TW  C6   C  CR6   0   0.292   4.6734   0.0695   0.4487
 4TW  C7   C  CR16  0  -0.266   5.1938  -0.4503   1.6287
 4TW  C8   C  CR16  0  -0.245   4.5157  -1.4703   2.2777
 4TW  C9   C  CR16  0  -0.301   3.3169  -1.9545   1.7730
 4TW  C10  C  CR6   0   0.153   2.7834  -1.4276   0.6027
 4TW  C11  C  CR16  0  -0.329   3.4763  -0.4217  -0.0607
 4TW  C12  C  CH2   0  -0.707   1.4727  -1.9185   0.0653
 4TW  C13  C  C     0   0.571   0.3056  -1.1177   0.6028
 4TW  O14  O  O     0  -0.451   0.3607  -0.4302   1.6050
 4TW  N15  N  NH1   0  -0.711  -0.8391  -1.2418  -0.1118
 4TW  C16  C  CR5   0   0.129  -2.0399  -0.6413   0.2127
 4TW  C17  C  CR15  0  -0.343  -3.1999  -0.7632  -0.4914
 4TW  C18  C  CR5   0   0.223  -4.2658  -0.0050   0.0780
 4TW  C19  C  CR15  0  -0.587  -3.8722   0.6621   1.2026
 4TW  S20  S  S2    0   0.274  -2.2259   0.3894   1.5881
 4TW  C21  C  CR6   0   0.209  -5.6220   0.0415  -0.4739
 4TW  C22  C  CR16  0  -0.402  -6.1039  -0.9700  -1.3114
 4TW  C23  C  CR16  0  -0.045  -7.3937  -0.8842  -1.7961
 4TW  N24  N  N     0  -0.431  -8.2207   0.1206  -1.5083
 4TW  C25  C  CR6   0   0.592  -7.7501   1.0520  -0.7285
 4TW  C26  C  CR16  0  -0.535  -6.4832   1.0949  -0.1795
 4TW  F27  F  F     0  -0.302  -8.5913   2.0542  -0.4556
 4TW  H1   H  HCH3  0   0.292   5.7992  -1.0997  -2.0869
 4TW  H2   H  HCH3  0   0.296   5.6043   0.3723  -3.0796
 4TW  H3   H  HCH3  0   0.310   7.1868  -0.4466  -2.9916
 4TW  H4   H  HNC1  0   0.422   4.7389   1.7505  -0.7371
 4TW  H5   H  HCR6  0   0.267   6.1097  -0.0525   2.0417
 4TW  H6   H  HCR6  0   0.263   4.9189  -1.8806   3.1940
 4TW  H7   H  HCR6  0   0.257   2.7922  -2.7445   2.2961
 4TW  H8   H  HCR6  0   0.266   3.0798  -0.0108  -0.9828
 4TW  H9   H  HCH2  0   0.298   1.4644  -1.8959  -1.0268
 4TW  H10  H  HCH2  0   0.316   1.3102  -2.9626   0.3501
 4TW  H11  H  HNH1  0   0.432  -0.8386  -1.8200  -0.9396
 4TW  H12  H  HCR5  0   0.278  -3.2779  -1.3552  -1.3925
 4TW  H13  H  HCR5  0   0.297  -4.4697   1.2865   1.8495
 4TW  H14  H  HCR6  0   0.272  -5.4943  -1.8219  -1.5777
 4TW  H15  H  HCR6  0   0.279  -7.7853  -1.6592  -2.4437
 4TW  H16  H  HCR6  0   0.284  -6.1811   1.9295   0.4385

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
 4TW  C23  N24  aromatic  1.333  0.020  1.333
 4TW  C23  C22  aromatic  1.381  0.020  1.381
 4TW  N24  C25  aromatic  1.303  0.020  1.303
 4TW  C22  C21  aromatic  1.399  0.020  1.399
 4TW  C25  F27  single    1.337  0.020  1.337
 4TW  C25  C26  aromatic  1.381  0.020  1.381
 4TW  C21  C26  aromatic  1.392  0.020  1.392
 4TW  C21  C18  single    1.465  0.020  1.465
 4TW  C19  C18  aromatic  1.366  0.020  1.366
 4TW  C19  S20  aromatic  1.713  0.020  1.713
 4TW  C18  C17  aromatic  1.427  0.020  1.427
 4TW  S20  C16  aromatic  1.729  0.020  1.729
 4TW  C17  C16  aromatic  1.362  0.020  1.362
 4TW  C16  N15  single    1.381  0.020  1.381
 4TW  N15  C13  single    1.355  0.020  1.355
 4TW  O14  C13  double    1.217  0.020  1.217
 4TW  C13  C12  single    1.514  0.020  1.514
 4TW  C12  C10  single    1.499  0.020  1.499
 4TW  C10  C9   aromatic  1.390  0.020  1.390
 4TW  C10  C11  aromatic  1.390  0.020  1.390
 4TW  C9   C8   aromatic  1.388  0.020  1.388
 4TW  C11  C6   aromatic  1.391  0.020  1.391
 4TW  C8   C7   aromatic  1.386  0.020  1.386
 4TW  C6   C7   aromatic  1.391  0.020  1.391
 4TW  C6   N5   single    1.419  0.020  1.419
 4TW  N5   S2   single    1.665  0.020  1.665
 4TW  O4   S2   double    1.453  0.020  1.453
 4TW  S2   C1   single    1.777  0.020  1.777
 4TW  S2   O3   double    1.453  0.020  1.453
 4TW  C1   H1   single    0.970  0.020  1.090
 4TW  C1   H2   single    0.970  0.020  1.090
 4TW  C1   H3   single    0.970  0.020  1.090
 4TW  N5   H4   single    0.890  0.020  1.040
 4TW  C7   H5   single    0.930  0.020  1.080
 4TW  C8   H6   single    0.930  0.020  1.080
 4TW  C9   H7   single    0.930  0.020  1.080
 4TW  C11  H8   single    0.930  0.020  1.080
 4TW  C12  H9   single    0.970  0.020  1.090
 4TW  C12  H10  single    0.970  0.020  1.090
 4TW  N15  H11  single    0.860  0.020  1.020
 4TW  C17  H12  single    0.930  0.020  1.080
 4TW  C19  H13  single    0.930  0.020  1.080
 4TW  C22  H14  single    0.930  0.020  1.080
 4TW  C23  H15  single    0.930  0.020  1.080
 4TW  C26  H16  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
 4TW  H3   C1   H2   110.10  3.000
 4TW  H3   C1   H1   109.74  3.000
 4TW  H2   C1   H1   110.36  3.000
 4TW  H3   C1   S2   107.89  3.000
 4TW  H2   C1   S2   109.20  3.000
 4TW  H1   C1   S2   109.51  3.000
 4TW  N5   S2   O4   105.68  3.000
 4TW  O4   S2   O3   119.78  3.000
 4TW  N5   S2   O3   107.42  3.000
 4TW  O3   S2   C1   108.17  3.000
 4TW  O4   S2   C1   108.85  3.000
 4TW  N5   S2   C1   106.13  3.000
 4TW  H4   N5   C6   114.41  3.000
 4TW  H4   N5   S2   111.17  3.000
 4TW  C6   N5   S2   119.70  3.000
 4TW  C11  C6   C7   120.06  3.000
 4TW  C7   C6   N5   119.84  3.000
 4TW  C11  C6   N5   120.07  3.000
 4TW  H5   C7   C8   120.44  3.000
 4TW  H5   C7   C6   120.26  3.000
 4TW  C8   C7   C6   119.29  3.000
 4TW  H6   C8   C9   119.84  3.000
 4TW  H6   C8   C7   119.55  3.000
 4TW  C9   C8   C7   120.60  3.000
 4TW  H7   C9   C10  119.81  3.000
 4TW  H7   C9   C8   119.83  3.000
 4TW  C10  C9   C8   120.36  3.000
 4TW  C12  C10  C11  120.11  3.000
 4TW  C11  C10  C9   119.00  3.000
 4TW  C12  C10  C9   120.88  3.000
 4TW  H8   C11  C10  119.85  3.000
 4TW  H8   C11  C6   119.49  3.000
 4TW  C10  C11  C6   120.66  3.000
 4TW  H10  C12  H9   106.19  3.000
 4TW  H10  C12  C13  107.33  3.000
 4TW  H9   C12  C13  109.76  3.000
 4TW  H10  C12  C10  110.42  3.000
 4TW  H9   C12  C10  110.99  3.000
 4TW  C13  C12  C10  111.93  3.000
 4TW  N15  C13  O14  121.63  3.000
 4TW  O14  C13  C12  123.81  3.000
 4TW  N15  C13  C12  114.55  3.000
 4TW  H11  N15  C16  116.23  3.000
 4TW  H11  N15  C13  118.97  3.000
 4TW  C16  N15  C13  124.79  3.000
 4TW  S20  C16  C17  111.90  3.000
 4TW  C17  C16  N15  125.44  3.000
 4TW  S20  C16  N15  122.66  3.000
 4TW  H12  C17  C18  124.74  3.000
 4TW  H12  C17  C16  122.77  3.000
 4TW  C18  C17  C16  112.48  3.000
 4TW  C21  C18  C19  124.16  3.000
 4TW  C19  C18  C17  111.90  3.000
 4TW  C21  C18  C17  123.94  3.000
 4TW  H13  C19  S20  119.30  3.000
 4TW  H13  C19  C18  128.06  3.000
 4TW  S20  C19  C18  112.62  3.000
 4TW  C19  S20  C16   91.11  3.000
 4TW  C26  C21  C22  117.43  3.000
 4TW  C26  C21  C18  121.14  3.000
 4TW  C22  C21  C18  121.43  3.000
 4TW  H14  C22  C23  119.30  3.000
 4TW  H14  C22  C21  121.54  3.000
 4TW  C23  C22  C21  119.15  3.000
 4TW  H15  C23  N24  116.37  3.000
 4TW  H15  C23  C22  120.21  3.000
 4TW  N24  C23  C22  123.42  3.000
 4TW  C25  N24  C23  116.37  3.000
 4TW  F27  C25  C26  118.22  3.000
 4TW  C26  C25  N24  126.25  3.000
 4TW  F27  C25  N24  115.53  3.000
 4TW  H16  C26  C25  120.48  3.000
 4TW  H16  C26  C21  122.13  3.000
 4TW  C25  C26  C21  117.38  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
 4TW  CONST_01  C9   C10  C11  C6     0.00   0.0  0
 4TW  CONST_02  C9   C8   C7   C6     0.00   0.0  0
 4TW  CONST_03  C10  C9   C8   C7     0.00   0.0  0
 4TW  CONST_04  C10  C11  C6   C7     0.00   0.0  0
 4TW  CONST_05  C11  C10  C9   C8     0.00   0.0  0
 4TW  CONST_06  C11  C6   C7   C8     0.00   0.0  0
 4TW  CONST_07  C18  C19  S20  C16    0.00   0.0  0
 4TW  CONST_08  C21  C18  C17  C16  180.00   0.0  0
 4TW  CONST_09  C19  C18  C17  C16    0.00   0.0  0
 4TW  CONST_12  S20  C19  C18  C17    0.00   0.0  0
 4TW  CONST_13  C19  S20  C16  C17    0.00   0.0  0
 4TW  CONST_14  C23  C22  C21  C18  180.00   0.0  0
 4TW  CONST_15  C25  C26  C21  C18  180.00   0.0  0
 4TW  CONST_16  S20  C16  C17  C18    0.00   0.0  0
 4TW  CONST_19  C21  C18  C19  S20  180.00   0.0  0
 4TW  CONST_20  N24  C23  C22  C21    0.00   0.0  0
 4TW  CONST_21  N24  C25  C26  C21    0.00   0.0  0
 4TW  CONST_22  C25  N24  C23  C22    0.00   0.0  0
 4TW  CONST_23  C25  C26  C21  C22    0.00   0.0  0
 4TW  CONST_24  C26  C25  N24  C23    0.00   0.0  0
 4TW  CONST_25  C26  C21  C22  C23    0.00   0.0  0
 4TW  CONST_26  C10  C11  C6   N5   180.00   0.0  0
 4TW  CONST_27  C8   C7   C6   N5   180.00   0.0  0
 4TW  CONST_28  C12  C10  C11  C6   180.00   0.0  0
 4TW  CONST_29  C12  C10  C9   C8   180.00   0.0  0
 4TW  CONST_30  C19  S20  C16  N15  180.00   0.0  0
 4TW  CONST_31  C18  C17  C16  N15  180.00   0.0  0
 4TW  CONST_32  F27  C25  C26  C21  180.00   0.0  0
 4TW  CONST_33  F27  C25  N24  C23  180.00   0.0  0
 4TW  CONST_34  H6   C8   C7   C6   180.00   0.0  0
 4TW  CONST_35  H7   C9   C8   C7   180.00   0.0  0
 4TW  CONST_36  H8   C11  C6   C7   180.00   0.0  0
 4TW  CONST_37  H5   C7   C8   C9   180.00   0.0  0
 4TW  CONST_38  H13  C19  S20  C16  180.00   0.0  0
 4TW  CONST_39  H14  C22  C21  C18    0.00   0.0  0
 4TW  CONST_40  H16  C26  C21  C18    0.00   0.0  0
 4TW  CONST_41  H12  C17  C18  C19  180.00   0.0  0
 4TW  CONST_42  H15  C23  C22  C21  180.00   0.0  0
 4TW  CONST_45  S20  C16  N15  C13    0.00   0.0  0
 4TW  CONST_46  C17  C16  N15  C13  180.00   0.0  0
 4TW  CONST_48  H11  N15  C16  C17    0.00   0.0  0
 4TW  CONST_49  C16  N15  C13  C12  180.00   0.0  0
 4TW  CONST_50  C16  N15  C13  O14    0.00   0.0  0
 4TW  Var_01    C13  C12  C10  C9    90.41  30.0  2
 4TW  Var_02    C6   N5   S2   C1    67.47  30.0  1
 4TW  Var_03    N15  C13  C12  C10  161.96  30.0  2
 4TW  Var_04    H1   C1   S2   O3    56.59  30.0  3

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
 4TW  plan-1  N15  0.020
 4TW  plan-1  C16  0.020
 4TW  plan-1  C17  0.020
 4TW  plan-1  C18  0.020
 4TW  plan-1  C19  0.020
 4TW  plan-1  S20  0.020
 4TW  plan-1  C21  0.020
 4TW  plan-1  H12  0.020
 4TW  plan-1  H13  0.020
 4TW  plan-2  N5   0.020
 4TW  plan-2  C6   0.020
 4TW  plan-2  C7   0.020
 4TW  plan-2  C8   0.020
 4TW  plan-2  C9   0.020
 4TW  plan-2  C10  0.020
 4TW  plan-2  C11  0.020
 4TW  plan-2  C12  0.020
 4TW  plan-2  H5   0.020
 4TW  plan-2  H6   0.020
 4TW  plan-2  H7   0.020
 4TW  plan-2  H8   0.020
 4TW  plan-3  C18  0.020
 4TW  plan-3  C21  0.020
 4TW  plan-3  C22  0.020
 4TW  plan-3  C23  0.020
 4TW  plan-3  N24  0.020
 4TW  plan-3  C25  0.020
 4TW  plan-3  C26  0.020
 4TW  plan-3  F27  0.020
 4TW  plan-3  H14  0.020
 4TW  plan-3  H15  0.020
 4TW  plan-3  H16  0.020
 4TW  plan-4  C12  0.020
 4TW  plan-4  C13  0.020
 4TW  plan-4  O14  0.020
 4TW  plan-4  N15  0.020
 4TW  plan-4  C16  0.020
 4TW  plan-4  H11  0.020
 4TW  plan-5  S2   0.020
 4TW  plan-5  N5   0.020
 4TW  plan-5  C6   0.020
 4TW  plan-5  H4   0.020

