# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:15:33 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)[S](=O)(=O)NC(C)(C)C
#
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
 6TP  6TP  4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide  ligand  50  28  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6TP
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
 6TP  C1    C  CT    0   0.084  -5.4399  -0.9737  -1.5538
 6TP  N1    N  N     0  -0.470   5.5303   2.2531  -0.3399
 6TP  O1    O  OS    0  -0.657  -5.3057   1.3415   1.5696
 6TP  S1    S  S2    0   0.266   2.1788  -0.6402   0.2610
 6TP  C2    C  CR16  0  -0.299  -0.8480  -0.5655   1.0186
 6TP  O2    O  O     0  -0.501   4.3075  -2.3082   0.1827
 6TP  S2    S  S     0   1.378  -4.8231   0.1245   0.9333
 6TP  C3    C  CH3   0  -0.603  -6.4424  -2.0594  -1.1697
 6TP  N3    N  NH1   0  -0.653   6.4748  -1.9069  -0.2547
 6TP  O3    O  OS    0  -0.644  -5.0725  -1.1650   1.5572
 6TP  C4    C  CH3   0  -0.645  -5.8753  -0.3255  -2.8661
 6TP  N4    N  NC1   0  -0.746  -5.4812   0.1233  -0.5571
 6TP  C5    C  CR16  0  -0.191  -2.5533   1.4735   0.2253
 6TP  C6    C  CH3   0  -0.634  -4.0428  -1.5679  -1.7219
 6TP  C7    C  CR15  0  -0.235   1.8205   1.9152   0.1154
 6TP  C8    C  CR56  0   0.089   3.2203   1.6978  -0.0361
 6TP  C9    C  CR56  0  -0.116   3.5673   0.3488   0.0229
 6TP  C10   C  CR6   0   0.471   4.2634   2.6428  -0.2288
 6TP  C11   C  CR6   0  -0.164   4.9034  -0.0658  -0.1110
 6TP  C12   C  C     0   0.570   5.2129  -1.5086  -0.0508
 6TP  C13   C  CR16  0  -0.047   5.8206   0.9575  -0.2804
 6TP  C14   C  CR5   0  -0.200   1.1287   0.7574   0.2819
 6TP  C15   C  CH3   0  -0.470   6.8508  -3.3006  -0.2075
 6TP  C16   C  CR6   0   0.189  -0.3110   0.5956   0.4597
 6TP  C17   C  CR16  0  -0.191  -2.2162  -0.7183   1.1701
 6TP  C18   C  CR6   0  -0.192  -3.0642   0.2996   0.7674
 6TP  C19   C  CR16  0  -0.306  -1.1892   1.6122   0.0656
 6TP  H2    H  HCR6  0   0.245  -0.2023  -1.3670   1.3551
 6TP  HN2   H  HNH2  0   0.375   4.7572   4.5854  -0.5316
 6TP  HN2A  H  HNH2  0   0.378   3.0748   4.3126  -0.3642
 6TP  H3    H  HCH3  0   0.213  -6.4827  -2.8218  -1.9489
 6TP  H3A   H  HCH3  0   0.243  -6.1702  -2.5501  -0.2378
 6TP  H3B   H  HCH3  0   0.225  -7.4420  -1.6378  -1.0570
 6TP  HN3   H  HNH1  0   0.381   7.1886  -1.2403  -0.4913
 6TP  H4    H  HCH3  0   0.238  -6.8671   0.1208  -2.7759
 6TP  H4A   H  HCH3  0   0.225  -5.1749   0.4501  -3.1823
 6TP  H4B   H  HCH3  0   0.239  -5.9182  -1.0766  -3.6543
 6TP  HN4   H  HNC1  0   0.393  -5.5598   1.0577  -0.9396
 6TP  H5    H  HCR6  0   0.249  -3.2054   2.2784  -0.0880
 6TP  H6    H  HCH3  0   0.233  -4.0491  -2.2845  -2.5436
 6TP  H6A   H  HCH3  0   0.233  -3.3055  -0.7974  -1.9531
 6TP  H6B   H  HCH3  0   0.235  -3.7134  -2.1053  -0.8322
 6TP  H7    H  HCR5  0   0.213   1.3551   2.8913   0.1207
 6TP  H13   H  HCR6  0   0.219   6.8786   0.7374  -0.3744
 6TP  H15   H  HCH3  0   0.236   7.9223  -3.3699  -0.3700
 6TP  H15A  H  HCH3  0   0.230   6.6212  -3.7443   0.7613
 6TP  H15B  H  HCH3  0   0.236   6.3478  -3.8843  -0.9796
 6TP  H17   H  HCR6  0   0.272  -2.6061  -1.6311   1.5982
 6TP  H19   H  HCR6  0   0.231  -0.8076   2.5184  -0.3850
 6TP  N2    N  NH2   0  -0.823   4.0111   3.9587  -0.2814

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
 6TP  C1   C3    single    1.527  0.020  1.527
 6TP  C1   C4    single    1.527  0.020  1.527
 6TP  C1   N4    single    1.483  0.020  1.483
 6TP  C1   C6    single    1.527  0.020  1.527
 6TP  N1   C10   aromatic  1.330  0.020  1.330
 6TP  N1   C13   aromatic  1.329  0.020  1.329
 6TP  O1   S2    double    1.456  0.020  1.456
 6TP  S1   C9    aromatic  1.721  0.020  1.721
 6TP  S1   C14   aromatic  1.748  0.020  1.748
 6TP  C2   C16   aromatic  1.396  0.020  1.396
 6TP  C2   C17   aromatic  1.385  0.020  1.385
 6TP  N2   C10   single    1.341  0.020  1.341
 6TP  O2   C12   double    1.230  0.020  1.230
 6TP  S2   O3    double    1.454  0.020  1.454
 6TP  S2   N4    single    1.629  0.020  1.629
 6TP  S2   C18   single    1.775  0.020  1.775
 6TP  N3   C12   single    1.339  0.020  1.339
 6TP  N3   C15   single    1.444  0.020  1.444
 6TP  C5   C18   aromatic  1.390  0.020  1.390
 6TP  C5   C19   aromatic  1.380  0.020  1.380
 6TP  C7   C8    aromatic  1.425  0.020  1.425
 6TP  C7   C14   aromatic  1.359  0.020  1.359
 6TP  C8   C9    aromatic  1.394  0.020  1.394
 6TP  C8   C10   aromatic  1.421  0.020  1.421
 6TP  C9   C11   aromatic  1.405  0.020  1.405
 6TP  C11  C12   single    1.477  0.020  1.477
 6TP  C11  C13   aromatic  1.385  0.020  1.385
 6TP  C14  C16   single    1.460  0.020  1.460
 6TP  C16  C19   aromatic  1.400  0.020  1.400
 6TP  C17  C18   aromatic  1.385  0.020  1.385
 6TP  C2   H2    single    0.930  0.020  1.080
 6TP  N2   HN2   single    0.860  0.020  1.020
 6TP  N2   HN2A  single    0.860  0.020  1.020
 6TP  C3   H3    single    0.970  0.020  1.090
 6TP  C3   H3A   single    0.970  0.020  1.090
 6TP  C3   H3B   single    0.970  0.020  1.090
 6TP  N3   HN3   single    0.860  0.020  1.020
 6TP  C4   H4    single    0.970  0.020  1.090
 6TP  C4   H4A   single    0.970  0.020  1.090
 6TP  C4   H4B   single    0.970  0.020  1.090
 6TP  N4   HN4   single    0.890  0.020  1.040
 6TP  C5   H5    single    0.930  0.020  1.080
 6TP  C6   H6    single    0.970  0.020  1.090
 6TP  C6   H6A   single    0.970  0.020  1.090
 6TP  C6   H6B   single    0.970  0.020  1.090
 6TP  C7   H7    single    0.930  0.020  1.080
 6TP  C13  H13   single    0.930  0.020  1.080
 6TP  C15  H15   single    0.970  0.020  1.090
 6TP  C15  H15A  single    0.970  0.020  1.090
 6TP  C15  H15B  single    0.970  0.020  1.090
 6TP  C17  H17   single    0.930  0.020  1.080
 6TP  C19  H19   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
 6TP  C6    C1   N4    112.78  3.000
 6TP  C6    C1   C4    109.35  3.000
 6TP  N4    C1   C4    104.81  3.000
 6TP  C6    C1   C3    110.59  3.000
 6TP  N4    C1   C3    109.79  3.000
 6TP  C4    C1   C3    109.32  3.000
 6TP  C13   N1   C10   119.33  3.000
 6TP  C14   S1   C9     91.54  3.000
 6TP  H2    C2   C17   118.26  3.000
 6TP  H2    C2   C16   120.70  3.000
 6TP  C17   C2   C16   121.04  3.000
 6TP  C18   S2   N4    108.34  3.000
 6TP  C18   S2   O3    107.31  3.000
 6TP  N4    S2   O3    108.82  3.000
 6TP  C18   S2   O1    106.67  3.000
 6TP  N4    S2   O1    105.46  3.000
 6TP  O3    S2   O1    119.80  3.000
 6TP  H3B   C3   H3A   108.37  3.000
 6TP  H3B   C3   H3    108.06  3.000
 6TP  H3A   C3   H3    107.81  3.000
 6TP  H3B   C3   C1    110.67  3.000
 6TP  H3A   C3   C1    111.84  3.000
 6TP  H3    C3   C1    109.97  3.000
 6TP  HN3   N3   C15   117.57  3.000
 6TP  HN3   N3   C12   120.53  3.000
 6TP  C15   N3   C12   121.83  3.000
 6TP  H4B   C4   H4A   107.79  3.000
 6TP  H4B   C4   H4    107.82  3.000
 6TP  H4A   C4   H4    108.45  3.000
 6TP  H4B   C4   C1    109.89  3.000
 6TP  H4A   C4   C1    111.56  3.000
 6TP  H4    C4   C1    111.20  3.000
 6TP  HN4   N4   S2    112.10  3.000
 6TP  HN4   N4   C1    115.53  3.000
 6TP  S2    N4   C1    127.17  3.000
 6TP  H5    C5   C19   119.16  3.000
 6TP  H5    C5   C18   121.30  3.000
 6TP  C19   C5   C18   119.54  3.000
 6TP  H6B   C6   H6A   108.47  3.000
 6TP  H6B   C6   H6    107.03  3.000
 6TP  H6A   C6   H6    107.96  3.000
 6TP  H6B   C6   C1    112.23  3.000
 6TP  H6A   C6   C1    111.51  3.000
 6TP  H6    C6   C1    109.47  3.000
 6TP  H7    C7   C14   123.32  3.000
 6TP  H7    C7   C8    124.13  3.000
 6TP  C14   C7   C8    112.53  3.000
 6TP  C10   C8   C9    117.82  3.000
 6TP  C10   C8   C7    129.37  3.000
 6TP  C9    C8   C7    112.81  3.000
 6TP  C11   C9   C8    121.20  3.000
 6TP  C11   C9   S1    127.64  3.000
 6TP  C8    C9   S1    111.17  3.000
 6TP  C8    C10  N2    121.33  3.000
 6TP  C8    C10  N1    121.05  3.000
 6TP  N2    C10  N1    117.61  3.000
 6TP  C13   C11  C12   126.03  3.000
 6TP  C13   C11  C9    115.05  3.000
 6TP  C12   C11  C9    118.92  3.000
 6TP  C11   C12  N3    118.81  3.000
 6TP  C11   C12  O2    119.24  3.000
 6TP  N3    C12  O2    121.95  3.000
 6TP  H13   C13  C11   120.44  3.000
 6TP  H13   C13  N1    114.01  3.000
 6TP  C11   C13  N1    125.54  3.000
 6TP  C16   C14  C7    127.69  3.000
 6TP  C16   C14  S1    120.35  3.000
 6TP  C7    C14  S1    111.96  3.000
 6TP  H15B  C15  H15A  108.31  3.000
 6TP  H15B  C15  H15   108.35  3.000
 6TP  H15A  C15  H15   108.36  3.000
 6TP  H15B  C15  N3    111.91  3.000
 6TP  H15A  C15  N3    111.54  3.000
 6TP  H15   C15  N3    108.27  3.000
 6TP  C19   C16  C14   120.26  3.000
 6TP  C19   C16  C2    118.38  3.000
 6TP  C14   C16  C2    121.36  3.000
 6TP  H17   C17  C18   121.00  3.000
 6TP  H17   C17  C2    119.53  3.000
 6TP  C18   C17  C2    119.48  3.000
 6TP  C17   C18  C5    120.60  3.000
 6TP  C17   C18  S2    120.47  3.000
 6TP  C5    C18  S2    118.93  3.000
 6TP  H19   C19  C16   120.29  3.000
 6TP  H19   C19  C5    118.75  3.000
 6TP  C16   C19  C5    120.96  3.000
 6TP  HN2A  N2   HN2   116.83  3.000
 6TP  HN2A  N2   C10   121.63  3.000
 6TP  HN2   N2   C10   118.79  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
 6TP  CONST_01  C7    C8   C10  N1    180.00   0.0  0
 6TP  CONST_02  C9    C8   C10  N1      0.00   0.0  0
 6TP  CONST_03  C9    C11  C13  N1      0.00   0.0  0
 6TP  CONST_04  C7    C8   C9   S1      0.00   0.0  0
 6TP  CONST_05  C10   C8   C9   S1    180.00   0.0  0
 6TP  CONST_06  C13   C11  C9   S1    180.00   0.0  0
 6TP  CONST_07  C8    C7   C14  S1      0.00   0.0  0
 6TP  CONST_11  C5    C19  C16  C2      0.00   0.0  0
 6TP  CONST_12  C5    C18  C17  C2      0.00   0.0  0
 6TP  CONST_13  C14   C16  C19  C5    180.00   0.0  0
 6TP  CONST_14  C11   C9   C8   C7    180.00   0.0  0
 6TP  CONST_15  C9    S1   C14  C7      0.00   0.0  0
 6TP  CONST_17  C16   C14  C7   C8    180.00   0.0  0
 6TP  CONST_18  C14   S1   C9   C8      0.00   0.0  0
 6TP  CONST_19  C13   C11  C9   C8      0.00   0.0  0
 6TP  CONST_20  C13   N1   C10  C8      0.00   0.0  0
 6TP  CONST_21  C16   C14  S1   C9    180.00   0.0  0
 6TP  CONST_22  C14   C7   C8   C9      0.00   0.0  0
 6TP  CONST_23  C11   C13  N1   C10     0.00   0.0  0
 6TP  CONST_24  C14   C7   C8   C10   180.00   0.0  0
 6TP  CONST_25  C11   C9   C8   C10     0.00   0.0  0
 6TP  CONST_26  C14   S1   C9   C11   180.00   0.0  0
 6TP  CONST_27  C17   C2   C16  C14   180.00   0.0  0
 6TP  CONST_28  C18   C17  C2   C16     0.00   0.0  0
 6TP  CONST_29  C18   C5   C19  C16     0.00   0.0  0
 6TP  CONST_30  C19   C16  C2   C17     0.00   0.0  0
 6TP  CONST_31  C19   C5   C18  C17     0.00   0.0  0
 6TP  CONST_32  C12   C11  C13  N1    180.00   0.0  0
 6TP  CONST_33  C12   C11  C9   S1      0.00   0.0  0
 6TP  CONST_34  S2    C18  C17  C2    180.00   0.0  0
 6TP  CONST_35  C13   N1   C10  N2    180.00   0.0  0
 6TP  CONST_36  C7    C8   C10  N2      0.00   0.0  0
 6TP  CONST_37  C9    C8   C10  N2    180.00   0.0  0
 6TP  CONST_38  C19   C5   C18  S2    180.00   0.0  0
 6TP  CONST_39  C12   C11  C9   C8    180.00   0.0  0
 6TP  CONST_40  H7    C7   C14  S1    180.00   0.0  0
 6TP  CONST_41  H19   C19  C16  C2    180.00   0.0  0
 6TP  CONST_42  H17   C17  C18  C5    180.00   0.0  0
 6TP  CONST_43  H13   C13  C11  C9    180.00   0.0  0
 6TP  CONST_44  H2    C2   C16  C14     0.00   0.0  0
 6TP  CONST_45  H5    C5   C19  C16   180.00   0.0  0
 6TP  CONST_46  HN2   N2   C10  N1      0.00   0.0  0
 6TP  CONST_47  HN2A  N2   C10  N1    180.00   0.0  0
 6TP  CONST_48  C15   N3   C12  C11   180.00   0.0  0
 6TP  CONST_49  HN3   N3   C12  C11     0.00   0.0  0
 6TP  CONST_50  C15   N3   C12  O2      0.00   0.0  0
 6TP  Var_01    C5    C18  S2   O1    -48.78  30.0  2
 6TP  Var_02    C9    C11  C12  O2     -3.69  30.0  2
 6TP  Var_03    C18   S2   N4   C1     74.06  30.0  1
 6TP  Var_04    C3    C1   N4   S2     76.97  30.0  3
 6TP  Var_05    H4    C4   C1   C3     59.51  30.0  3
 6TP  Var_06    H6    C6   C1   C3     63.15  30.0  3
 6TP  Var_07    H3    C3   C1   C4     60.21  30.0  3
 6TP  Var_08    H15   C15  N3   C12  -178.18  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
 6TP  plan-1  C2    0.020
 6TP  plan-1  S2    0.020
 6TP  plan-1  C5    0.020
 6TP  plan-1  C14   0.020
 6TP  plan-1  C16   0.020
 6TP  plan-1  C17   0.020
 6TP  plan-1  C18   0.020
 6TP  plan-1  C19   0.020
 6TP  plan-1  H2    0.020
 6TP  plan-1  H5    0.020
 6TP  plan-1  H17   0.020
 6TP  plan-1  H19   0.020
 6TP  plan-2  N1    0.020
 6TP  plan-2  S1    0.020
 6TP  plan-2  C7    0.020
 6TP  plan-2  C8    0.020
 6TP  plan-2  C9    0.020
 6TP  plan-2  C10   0.020
 6TP  plan-2  C11   0.020
 6TP  plan-2  C12   0.020
 6TP  plan-2  C13   0.020
 6TP  plan-2  C14   0.020
 6TP  plan-2  C16   0.020
 6TP  plan-2  H7    0.020
 6TP  plan-2  H13   0.020
 6TP  plan-2  N2    0.020
 6TP  plan-3  O2    0.020
 6TP  plan-3  N3    0.020
 6TP  plan-3  C11   0.020
 6TP  plan-3  C12   0.020
 6TP  plan-3  C15   0.020
 6TP  plan-3  HN3   0.020
 6TP  plan-4  C10   0.020
 6TP  plan-4  HN2   0.020
 6TP  plan-4  HN2A  0.020
 6TP  plan-4  N2    0.020

