# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:19:32 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
#
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
 TV4  TV4  N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide  ligand  41  26  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TV4
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
 TV4  N1    N   N     0  -0.439   4.0935   1.9386   1.1351
 TV4  C2    C   CR6   0   0.469   4.8754   0.8639   1.0647
 TV4  C3    C   CR6   0  -0.234   4.4062  -0.2907   0.4101
 TV4  C4    C   CR16  0  -0.148   3.1505  -0.3117  -0.1579
 TV4  C5    C   CR6   0   0.249   2.3483   0.8228  -0.0538
 TV4  C6    C   CR16  0  -0.108   2.8819   1.9177   0.6105
 TV4  N7    N   NH2   0  -0.825   6.0838   0.9364   1.6815
 TV4  BR8   BR  BR    0  -0.025   5.4881  -1.8308   0.3004
 TV4  N9    N   NH1   0  -0.713   1.0633   0.9290  -0.6079
 TV4  C10   C   C     0   0.501   0.1839  -0.0722  -0.7956
 TV4  O11   O   O     0  -0.434   0.3903  -1.2449  -0.5576
 TV4  C12   C   CR6   0  -0.490  -1.1325   0.3872  -1.3567
 TV4  C13   C   CR6   0   0.592  -1.3712   0.3997  -2.7195
 TV4  C14   C   CR16  0  -0.428  -2.5929   0.7545  -3.2536
 TV4  C15   C   CR16  0  -0.239  -3.6163   1.1091  -2.3901
 TV4  C16   C   CR6   0   0.105  -3.4333   1.0910  -1.0119
 TV4  C17   C   CR6   0   0.612  -2.1849   0.7222  -0.5276
 TV4  F18   F   F     0  -0.286  -1.9847   0.6919   0.7922
 TV4  F19   F   F     0  -0.291  -0.3661   0.0619  -3.5310
 TV4  N20   N   NC1   0  -0.805  -4.4793   1.4495  -0.1372
 TV4  S21   S   S     0   1.335  -5.7020   0.3539   0.1676
 TV4  O22   O   OS    0  -0.660  -6.6397   1.0494   1.0322
 TV4  O23   O   OS    0  -0.653  -6.1445  -0.1484  -1.1222
 TV4  C24   C   CH2   0  -0.604  -4.9555  -0.9954   1.0734
 TV4  C25   C   CH2   0  -0.438  -5.9572  -2.1080   1.3549
 TV4  C26   C   CH3   0  -0.661  -5.2923  -3.2370   2.1312
 TV4  H4    H   HCR6  0   0.304   2.8075  -1.1933  -0.6776
 TV4  H6    H   HCR6  0   0.282   2.2987   2.8283   0.7113
 TV4  HN7   H   HNH2  0   0.393   6.3839   1.8657   1.9280
 TV4  HN7A  H   HNH2  0   0.397   6.8311   0.3365   1.3744
 TV4  HN9   H   HNH1  0   0.429   0.7435   1.8651  -0.8098
 TV4  H14   H   HCR6  0   0.299  -2.7402   0.7670  -4.3246
 TV4  H15   H   HCR6  0   0.297  -4.5722   1.4150  -2.7894
 TV4  HN20  H   HNC1  0   0.426  -4.2157   1.9786   0.6876
 TV4  H24   H   HCH2  0   0.292  -4.1244  -1.3628   0.4675
 TV4  H24A  H   HCH2  0   0.301  -4.5546  -0.5703   1.9952
 TV4  H25   H   HCH2  0   0.249  -6.8000  -1.7138   1.9253
 TV4  H25A  H   HCH2  0   0.250  -6.3550  -2.4908   0.4140
 TV4  H26   H   HCH3  0   0.229  -4.4479  -3.6506   1.5788
 TV4  H26A  H   HCH3  0   0.230  -4.9244  -2.8908   3.0976
 TV4  H26B  H   HCH3  0   0.242  -6.0005  -4.0447   2.3126

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
 TV4  C2   N1    aromatic  1.331  0.020  1.331
 TV4  N1   C6    aromatic  1.320  0.020  1.320
 TV4  N7   C2    single    1.359  0.020  1.359
 TV4  C3   C2    aromatic  1.408  0.020  1.408
 TV4  BR8  C3    single    1.885  0.020  1.885
 TV4  C3   C4    aromatic  1.378  0.020  1.378
 TV4  C4   C5    aromatic  1.393  0.020  1.393
 TV4  C4   H4    single    0.930  0.020  1.080
 TV4  C5   C6    aromatic  1.387  0.020  1.387
 TV4  C5   N9    single    1.403  0.020  1.403
 TV4  C6   H6    single    0.930  0.020  1.080
 TV4  N7   HN7   single    0.890  0.020  1.040
 TV4  N7   HN7A  single    0.890  0.020  1.040
 TV4  N9   C10   single    1.346  0.020  1.346
 TV4  N9   HN9   single    0.860  0.020  1.020
 TV4  C10  C12   single    1.503  0.020  1.503
 TV4  C10  O11   double    1.214  0.020  1.214
 TV4  C13  C12   aromatic  1.384  0.020  1.384
 TV4  C12  C17   aromatic  1.381  0.020  1.381
 TV4  F19  C13   single    1.335  0.020  1.335
 TV4  C13  C14   aromatic  1.380  0.020  1.380
 TV4  C14  C15   aromatic  1.385  0.020  1.385
 TV4  C14  H14   single    0.930  0.020  1.080
 TV4  C15  C16   aromatic  1.390  0.020  1.390
 TV4  C15  H15   single    0.930  0.020  1.080
 TV4  C17  C16   aromatic  1.389  0.020  1.389
 TV4  C16  N20   single    1.410  0.020  1.410
 TV4  C17  F18   single    1.335  0.020  1.335
 TV4  N20  S21   single    1.670  0.020  1.670
 TV4  N20  HN20  single    0.890  0.020  1.040
 TV4  O23  S21   double    1.453  0.020  1.453
 TV4  C24  S21   single    1.788  0.020  1.788
 TV4  S21  O22   double    1.453  0.020  1.453
 TV4  C24  C25   single    1.523  0.020  1.523
 TV4  C24  H24   single    0.970  0.020  1.090
 TV4  C24  H24A  single    0.970  0.020  1.090
 TV4  C26  C25   single    1.523  0.020  1.523
 TV4  C25  H25   single    0.970  0.020  1.090
 TV4  C25  H25A  single    0.970  0.020  1.090
 TV4  C26  H26   single    0.970  0.020  1.090
 TV4  C26  H26A  single    0.970  0.020  1.090
 TV4  C26  H26B  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
 TV4  C6    N1   C2    120.35  3.000
 TV4  N7    C2   C3    123.46  3.000
 TV4  C3    C2   N1    119.41  3.000
 TV4  N7    C2   N1    117.10  3.000
 TV4  BR8   C3   C4    119.10  3.000
 TV4  C4    C3   C2    120.51  3.000
 TV4  BR8   C3   C2    120.38  3.000
 TV4  H4    C4   C5    121.20  3.000
 TV4  H4    C4   C3    120.03  3.000
 TV4  C5    C4   C3    118.77  3.000
 TV4  N9    C5   C6    118.78  3.000
 TV4  N9    C5   C4    124.00  3.000
 TV4  C6    C5   C4    117.19  3.000
 TV4  H6    C6   C5    119.98  3.000
 TV4  H6    C6   N1    116.27  3.000
 TV4  C5    C6   N1    123.75  3.000
 TV4  HN7A  N7   HN7   113.79  3.000
 TV4  HN7A  N7   C2    119.35  3.000
 TV4  HN7   N7   C2    115.18  3.000
 TV4  HN9   N9   C10   117.06  3.000
 TV4  HN9   N9   C5    116.05  3.000
 TV4  C10   N9   C5    126.67  3.000
 TV4  C12   C10  O11   121.15  3.000
 TV4  O11   C10  N9    125.45  3.000
 TV4  C12   C10  N9    113.40  3.000
 TV4  C17   C12  C13   117.23  3.000
 TV4  C17   C12  C10   121.17  3.000
 TV4  C13   C12  C10   121.44  3.000
 TV4  F19   C13  C14   119.76  3.000
 TV4  C14   C13  C12   122.44  3.000
 TV4  F19   C13  C12   117.81  3.000
 TV4  H14   C14  C15   120.93  3.000
 TV4  H14   C14  C13   120.46  3.000
 TV4  C15   C14  C13   118.60  3.000
 TV4  H15   C15  C16   119.12  3.000
 TV4  H15   C15  C14   119.73  3.000
 TV4  C16   C15  C14   121.15  3.000
 TV4  N20   C16  C17   121.20  3.000
 TV4  N20   C16  C15   120.93  3.000
 TV4  C17   C16  C15   117.86  3.000
 TV4  F18   C17  C16   119.04  3.000
 TV4  F18   C17  C12   118.27  3.000
 TV4  C16   C17  C12   122.69  3.000
 TV4  HN20  N20  S21   112.58  3.000
 TV4  HN20  N20  C16   116.37  3.000
 TV4  S21   N20  C16   119.32  3.000
 TV4  C24   S21  O23   108.41  3.000
 TV4  C24   S21  O22   109.22  3.000
 TV4  O23   S21  O22   119.81  3.000
 TV4  O22   S21  N20   105.50  3.000
 TV4  C24   S21  N20   106.37  3.000
 TV4  O23   S21  N20   106.72  3.000
 TV4  H24A  C24  H24   108.67  3.000
 TV4  H24A  C24  C25   111.71  3.000
 TV4  H24   C24  C25   110.93  3.000
 TV4  H24A  C24  S21   106.69  3.000
 TV4  H24   C24  S21   106.89  3.000
 TV4  C25   C24  S21   111.72  3.000
 TV4  H25A  C25  H25   107.22  3.000
 TV4  H25A  C25  C26   109.80  3.000
 TV4  H25   C25  C26   109.79  3.000
 TV4  H25A  C25  C24   109.67  3.000
 TV4  H25   C25  C24   109.91  3.000
 TV4  C26   C25  C24   110.40  3.000
 TV4  H26B  C26  H26A  107.89  3.000
 TV4  H26B  C26  H26   107.85  3.000
 TV4  H26A  C26  H26   107.95  3.000
 TV4  H26B  C26  C25   110.53  3.000
 TV4  H26A  C26  C25   111.32  3.000
 TV4  H26   C26  C25   111.17  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
 TV4  CONST_01  C4   C3   C2   N1      0.00   0.0  0
 TV4  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 TV4  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 TV4  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 TV4  CONST_05  C6   N1   C2   C3      0.00   0.0  0
 TV4  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 TV4  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 TV4  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 TV4  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 TV4  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 TV4  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 TV4  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 TV4  CONST_13  BR8  C3   C2   N1    180.00   0.0  0
 TV4  CONST_14  N9   C5   C6   N1    180.00   0.0  0
 TV4  CONST_15  N9   C5   C4   C3    180.00   0.0  0
 TV4  CONST_16  N7   C2   C3   C4    180.00   0.0  0
 TV4  CONST_17  BR8  C3   C4   C5    180.00   0.0  0
 TV4  CONST_18  N7   C2   N1   C6    180.00   0.0  0
 TV4  CONST_19  C14  C13  C12  C10   180.00   0.0  0
 TV4  CONST_20  C16  C17  C12  C10   180.00   0.0  0
 TV4  CONST_21  N20  C16  C17  C12   180.00   0.0  0
 TV4  CONST_22  F18  C17  C12  C13   180.00   0.0  0
 TV4  CONST_23  N20  C16  C15  C14   180.00   0.0  0
 TV4  CONST_24  F19  C13  C14  C15   180.00   0.0  0
 TV4  CONST_25  F18  C17  C16  C15   180.00   0.0  0
 TV4  CONST_26  F19  C13  C12  C17   180.00   0.0  0
 TV4  CONST_27  H6   C6   N1   C2    180.00   0.0  0
 TV4  CONST_28  H4   C4   C3   C2    180.00   0.0  0
 TV4  CONST_29  H14  C14  C13  C12   180.00   0.0  0
 TV4  CONST_30  H15  C15  C14  C13   180.00   0.0  0
 TV4  CONST_31  C12  C10  N9   C5    180.00   0.0  0
 TV4  CONST_40  O11  C10  N9   C5      0.00   0.0  0
 TV4  Var_01    C13  C12  C10  N9     92.65  30.0  2
 TV4  Var_02    O23  S21  N20  C16   -48.48  30.0  3
 TV4  Var_03    C25  C24  S21  N20  -177.06  30.0  1
 TV4  Var_04    C26  C25  C24  S21  -179.77  30.0  3
 TV4  Var_05    H26  C26  C25  C24   -58.89  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
 TV4  plan-1  N1    0.020
 TV4  plan-1  C2    0.020
 TV4  plan-1  C3    0.020
 TV4  plan-1  C4    0.020
 TV4  plan-1  C5    0.020
 TV4  plan-1  C6    0.020
 TV4  plan-1  N7    0.020
 TV4  plan-1  BR8   0.020
 TV4  plan-1  N9    0.020
 TV4  plan-1  H4    0.020
 TV4  plan-1  H6    0.020
 TV4  plan-2  C10   0.020
 TV4  plan-2  C12   0.020
 TV4  plan-2  C13   0.020
 TV4  plan-2  C14   0.020
 TV4  plan-2  C15   0.020
 TV4  plan-2  C16   0.020
 TV4  plan-2  C17   0.020
 TV4  plan-2  F18   0.020
 TV4  plan-2  F19   0.020
 TV4  plan-2  N20   0.020
 TV4  plan-2  H14   0.020
 TV4  plan-2  H15   0.020
 TV4  plan-3  C5    0.020
 TV4  plan-3  N9    0.020
 TV4  plan-3  C10   0.020
 TV4  plan-3  O11   0.020
 TV4  plan-3  C12   0.020
 TV4  plan-3  HN9   0.020
 TV4  plan-4  C2    0.020
 TV4  plan-4  N7    0.020
 TV4  plan-4  HN7   0.020
 TV4  plan-4  HN7A  0.020
 TV4  plan-5  C16   0.020
 TV4  plan-5  N20   0.020
 TV4  plan-5  S21   0.020
 TV4  plan-5  HN20  0.020

