# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:14:35 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(N[S](=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O)nc1
#
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
 FXA  FXA  N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide  ligand  50  33  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FXA
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
 FXA  C1    C   CR16  0  -0.244  -4.2754   3.4408  -0.2817
 FXA  C2    C   CR16  0  -0.248  -3.9488   2.3582  -1.0814
 FXA  C3    C   CR6   0  -0.217  -2.6388   1.9037  -1.1115
 FXA  C10   C   C     0   0.527   0.2240   1.4010   0.6752
 FXA  C11   C   CR6   0  -0.041   1.5911   0.8469   0.4597
 FXA  C13   C   CR16  0  -0.278   1.9581  -0.2812   1.1865
 FXA  C14   C   CR16  0  -0.245   3.2103  -0.8471   1.0132
 FXA  C15   C   CR6   0   0.293   4.1100  -0.2647   0.1339
 FXA  C16   C   CR16  0  -0.238   3.7658   0.8731  -0.5803
 FXA  N18   N   NR6   0  -0.613   5.4101  -0.8326  -0.0119
 FXA  C19   C   CR6   0   0.553   5.7129  -1.4770  -1.2158
 FXA  C20   C   CR16  0  -0.452   7.0338  -2.0441  -1.2673
 FXA  C21   C   CR16  0   0.049   6.2778  -0.7523   1.0365
 FXA  C24   C   CR16  0  -0.399   7.5165  -1.2937   0.9730
 FXA  C27   C   CR16  0  -0.085  -2.1351  -2.6079   1.8391
 FXA  C4    C   CR6   0   0.396  -1.6406   2.5259  -0.3593
 FXA  C5    C   CR16  0  -0.266  -1.9861   3.6008   0.4463
 FXA  C6    C   CR16  0  -0.246  -3.2954   4.0555   0.4844
 FXA  S7    S   S     0   1.403  -2.2468   0.5302  -2.1574
 FXA  N8    N   NC1   0  -0.865  -1.5662  -0.5860  -1.1400
 FXA  N9    N   NH1   0  -0.772  -0.3109   2.0633  -0.3867
 FXA  O12   O   O     0  -0.439  -0.3778   1.2407   1.7186
 FXA  C17   C   CR16  0  -0.298   2.5059   1.4237  -0.4197
 FXA  O22   O   O     0  -0.500   4.8811  -1.5288  -2.1134
 FXA  C23   C   CR16  0  -0.118   7.8934  -1.9566  -0.2199
 FXA  C25   C   CR6   0   0.586  -2.1877  -1.1519  -0.0387
 FXA  C26   C   CR16  0  -0.378  -1.4954  -2.0833   0.7375
 FXA  C28   C   CR6   0  -0.135  -3.4274  -2.1834   2.1239
 FXA  C29   C   CR16  0  -0.022  -4.0290  -1.2575   1.2927
 FXA  N30   N   N     0  -0.443  -3.4160  -0.7562   0.2290
 FXA  CL31  CL  CL    0  -0.119  -4.2780  -2.8021   3.4929
 FXA  O32   O   OS    0  -0.620  -3.4755   0.0240  -2.7321
 FXA  O33   O   OS    0  -0.653  -1.1558   0.9002  -3.0463
 FXA  H1    H   HCR6  0   0.277  -5.2954   3.7979  -0.2544
 FXA  H2    H   HCR6  0   0.288  -4.7132   1.8666  -1.6654
 FXA  H13   H   HCR6  0   0.275   1.2613  -0.7329   1.8798
 FXA  H14   H   HCR6  0   0.283   3.4840  -1.7407   1.5589
 FXA  H16   H   HCR6  0   0.281   4.4790   1.3389  -1.2463
 FXA  H20   H   HCR6  0   0.277   7.3123  -2.5541  -2.1795
 FXA  H21   H   HCR6  0   0.316   5.9160  -0.2241   1.9072
 FXA  H24   H   HCR6  0   0.281   8.1875  -1.2110   1.8138
 FXA  H27   H   HCR6  0   0.301  -1.6353  -3.3334   2.4664
 FXA  H5    H   HCR6  0   0.281  -1.2205   4.0904   1.0326
 FXA  H6    H   HCR6  0   0.278  -3.5475   4.8999   1.1116
 FXA  HN8   H   HNC1  0   0.440  -0.6445  -0.9050  -1.4087
 FXA  HN9   H   HNH1  0   0.412   0.1419   1.9990  -1.2859
 FXA  H17   H   HCR6  0   0.276   2.2613   2.3264  -0.9646
 FXA  H23   H   HCR6  0   0.282   8.8783  -2.3994  -0.2957
 FXA  H26   H   HCR6  0   0.290  -0.4883  -2.3885   0.4871
 FXA  H29   H   HCR6  0   0.289  -5.0368  -0.9098   1.4863

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
 FXA  C1   C2    aromatic  1.385  0.020  1.385
 FXA  C1   C6    aromatic  1.388  0.020  1.388
 FXA  C2   C3    aromatic  1.387  0.020  1.387
 FXA  C3   C4    aromatic  1.396  0.020  1.396
 FXA  C3   S7    single    1.770  0.020  1.770
 FXA  C10  C11   single    1.491  0.020  1.491
 FXA  C10  N9    single    1.361  0.020  1.361
 FXA  C10  O12   double    1.215  0.020  1.215
 FXA  C11  C13   aromatic  1.391  0.020  1.391
 FXA  C11  C17   aromatic  1.394  0.020  1.394
 FXA  C13  C14   aromatic  1.385  0.020  1.385
 FXA  C14  C15   aromatic  1.386  0.020  1.386
 FXA  C15  C16   aromatic  1.387  0.020  1.387
 FXA  C15  N18   single    1.426  0.020  1.426
 FXA  C16  C17   aromatic  1.384  0.020  1.384
 FXA  N18  C19   single    1.399  0.020  1.399
 FXA  N18  C21   single    1.363  0.020  1.363
 FXA  C19  C20   single    1.438  0.020  1.438
 FXA  C19  O22   double    1.225  0.020  1.225
 FXA  C20  C23   double    1.358  0.020  1.358
 FXA  C21  C24   double    1.353  0.020  1.353
 FXA  C24  C23   single    1.416  0.020  1.416
 FXA  C27  C26   aromatic  1.378  0.020  1.378
 FXA  C27  C28   aromatic  1.390  0.020  1.390
 FXA  C4   C5    aromatic  1.387  0.020  1.387
 FXA  C4   N9    single    1.408  0.020  1.408
 FXA  C5   C6    aromatic  1.386  0.020  1.386
 FXA  S7   N8    single    1.657  0.020  1.657
 FXA  S7   O32   double    1.448  0.020  1.448
 FXA  S7   O33   double    1.455  0.020  1.455
 FXA  N8   C25   single    1.385  0.020  1.385
 FXA  C25  C26   aromatic  1.396  0.020  1.396
 FXA  C25  N30   aromatic  1.318  0.020  1.318
 FXA  C28  C29   aromatic  1.382  0.020  1.382
 FXA  C28  CL31  single    1.726  0.020  1.726
 FXA  C29  N30   aromatic  1.326  0.020  1.326
 FXA  C1   H1    single    0.930  0.020  1.080
 FXA  C2   H2    single    0.930  0.020  1.080
 FXA  C13  H13   single    0.930  0.020  1.080
 FXA  C14  H14   single    0.930  0.020  1.080
 FXA  C16  H16   single    0.930  0.020  1.080
 FXA  C20  H20   single    0.930  0.020  1.080
 FXA  C21  H21   single    0.930  0.020  1.080
 FXA  C24  H24   single    0.930  0.020  1.080
 FXA  C27  H27   single    0.930  0.020  1.080
 FXA  C5   H5    single    0.930  0.020  1.080
 FXA  C6   H6    single    0.930  0.020  1.080
 FXA  N8   HN8   single    0.860  0.020  1.020
 FXA  N9   HN9   single    0.860  0.020  1.020
 FXA  C17  H17   single    0.930  0.020  1.080
 FXA  C23  H23   single    0.930  0.020  1.080
 FXA  C26  H26   single    0.930  0.020  1.080
 FXA  C29  H29   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
 FXA  H1    C1   C6   120.41  3.000
 FXA  H1    C1   C2   119.69  3.000
 FXA  C6    C1   C2   119.90  3.000
 FXA  H2    C2   C3   120.50  3.000
 FXA  H2    C2   C1   120.06  3.000
 FXA  C3    C2   C1   119.43  3.000
 FXA  S7    C3   C4   120.38  3.000
 FXA  S7    C3   C2   118.44  3.000
 FXA  C4    C3   C2   121.17  3.000
 FXA  O12   C10  N9   122.65  3.000
 FXA  O12   C10  C11  121.96  3.000
 FXA  N9    C10  C11  115.37  3.000
 FXA  C17   C11  C13  119.48  3.000
 FXA  C17   C11  C10  122.63  3.000
 FXA  C13   C11  C10  117.89  3.000
 FXA  H13   C13  C14  119.47  3.000
 FXA  H13   C13  C11  120.23  3.000
 FXA  C14   C13  C11  120.29  3.000
 FXA  H14   C14  C15  120.17  3.000
 FXA  H14   C14  C13  120.19  3.000
 FXA  C15   C14  C13  119.64  3.000
 FXA  N18   C15  C16  120.03  3.000
 FXA  N18   C15  C14  119.28  3.000
 FXA  C16   C15  C14  120.68  3.000
 FXA  H16   C16  C17  120.03  3.000
 FXA  H16   C16  C15  120.46  3.000
 FXA  C17   C16  C15  119.50  3.000
 FXA  C21   N18  C19  123.46  3.000
 FXA  C21   N18  C15  118.56  3.000
 FXA  C19   N18  C15  117.96  3.000
 FXA  O22   C19  C20  125.50  3.000
 FXA  O22   C19  N18  120.21  3.000
 FXA  C20   C19  N18  114.28  3.000
 FXA  H20   C20  C23  121.20  3.000
 FXA  H20   C20  C19  116.90  3.000
 FXA  C23   C20  C19  121.89  3.000
 FXA  H21   C21  C24  122.66  3.000
 FXA  H21   C21  N18  115.81  3.000
 FXA  C24   C21  N18  121.53  3.000
 FXA  H24   C24  C23  121.80  3.000
 FXA  H24   C24  C21  120.14  3.000
 FXA  C23   C24  C21  118.06  3.000
 FXA  H27   C27  C28  121.05  3.000
 FXA  H27   C27  C26  120.31  3.000
 FXA  C28   C27  C26  118.64  3.000
 FXA  N9    C4   C5   120.07  3.000
 FXA  N9    C4   C3   121.21  3.000
 FXA  C5    C4   C3   118.70  3.000
 FXA  H5    C5   C6   120.34  3.000
 FXA  H5    C5   C4   119.30  3.000
 FXA  C6    C5   C4   120.35  3.000
 FXA  H6    C6   C5   119.48  3.000
 FXA  H6    C6   C1   120.09  3.000
 FXA  C5    C6   C1   120.43  3.000
 FXA  O33   S7   O32  118.86  3.000
 FXA  O33   S7   N8   103.79  3.000
 FXA  O32   S7   N8   110.91  3.000
 FXA  O33   S7   C3   109.25  3.000
 FXA  O32   S7   C3   108.53  3.000
 FXA  N8    S7   C3   104.53  3.000
 FXA  HN8   N8   C25  119.41  3.000
 FXA  HN8   N8   S7   115.07  3.000
 FXA  C25   N8   S7   125.39  3.000
 FXA  HN9   N9   C4   117.53  3.000
 FXA  HN9   N9   C10  119.21  3.000
 FXA  C4    N9   C10  121.05  3.000
 FXA  H17   C17  C16  118.62  3.000
 FXA  H17   C17  C11  120.96  3.000
 FXA  C16   C17  C11  120.39  3.000
 FXA  H23   C23  C24  119.52  3.000
 FXA  H23   C23  C20  119.71  3.000
 FXA  C24   C23  C20  120.77  3.000
 FXA  N30   C25  C26  123.34  3.000
 FXA  N30   C25  N8   117.19  3.000
 FXA  C26   C25  N8   119.47  3.000
 FXA  H26   C26  C25  121.41  3.000
 FXA  H26   C26  C27  120.66  3.000
 FXA  C25   C26  C27  117.93  3.000
 FXA  CL31  C28  C29  120.17  3.000
 FXA  CL31  C28  C27  120.74  3.000
 FXA  C29   C28  C27  119.09  3.000
 FXA  H29   C29  N30  116.88  3.000
 FXA  H29   C29  C28  120.82  3.000
 FXA  N30   C29  C28  122.30  3.000
 FXA  C29   N30  C25  118.70  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
 FXA  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FXA  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FXA  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FXA  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FXA  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FXA  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FXA  CONST_07  C15   C14  C13  C11     0.00   0.0  0
 FXA  CONST_08  C15   C16  C17  C11     0.00   0.0  0
 FXA  CONST_09  C16   C17  C11  C13     0.00   0.0  0
 FXA  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 FXA  CONST_11  C17   C11  C13  C14     0.00   0.0  0
 FXA  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 FXA  CONST_13  N30   C25  C26  C27     0.00   0.0  0
 FXA  CONST_14  N30   C29  C28  C27     0.00   0.0  0
 FXA  CONST_15  C28   C27  C26  C25     0.00   0.0  0
 FXA  CONST_16  C28   C29  N30  C25     0.00   0.0  0
 FXA  CONST_17  C29   C28  C27  C26     0.00   0.0  0
 FXA  CONST_18  C29   N30  C25  C26     0.00   0.0  0
 FXA  CONST_19  N18   C15  C14  C13   180.00   0.0  0
 FXA  CONST_20  C17   C16  C15  N18   180.00   0.0  0
 FXA  CONST_21  C20   C19  N18  C15   180.00   0.0  0
 FXA  CONST_22  C21   N18  C19  C20     0.00   0.0  0
 FXA  CONST_23  S7    C3   C2   C1    180.00   0.0  0
 FXA  CONST_24  N9    C4   C3   C2    180.00   0.0  0
 FXA  CONST_25  C14   C13  C11  C10   180.00   0.0  0
 FXA  CONST_26  C16   C17  C11  C10   180.00   0.0  0
 FXA  CONST_27  N8    C25  C26  C27   180.00   0.0  0
 FXA  CONST_28  S7    C3   C4   C5    180.00   0.0  0
 FXA  CONST_29  N9    C4   C5   C6    180.00   0.0  0
 FXA  CONST_30  C29   N30  C25  N8    180.00   0.0  0
 FXA  CONST_31  CL31  C28  C27  C26   180.00   0.0  0
 FXA  CONST_32  CL31  C28  C29  N30   180.00   0.0  0
 FXA  CONST_33  O22   C19  N18  C15     0.00   0.0  0
 FXA  CONST_34  O22   C19  N18  C21   180.00   0.0  0
 FXA  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 FXA  CONST_36  H6    C6   C1   C2    180.00   0.0  0
 FXA  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 FXA  CONST_38  H14   C14  C13  C11   180.00   0.0  0
 FXA  CONST_39  H16   C16  C17  C11   180.00   0.0  0
 FXA  CONST_40  H17   C17  C11  C13   180.00   0.0  0
 FXA  CONST_41  H13   C13  C14  C15   180.00   0.0  0
 FXA  CONST_42  H29   C29  C28  C27   180.00   0.0  0
 FXA  CONST_43  H2    C2   C3   C4    180.00   0.0  0
 FXA  CONST_44  H27   C27  C26  C25   180.00   0.0  0
 FXA  CONST_45  H26   C26  C27  C28   180.00   0.0  0
 FXA  CONST_46  C4    N9   C10  C11   180.00   0.0  0
 FXA  CONST_49  C26   C25  N8   S7    180.00   0.0  0
 FXA  CONST_50  N30   C25  N8   S7      0.00   0.0  0
 FXA  CONST_52  HN8   N8   C25  C26     0.00   0.0  0
 FXA  CONST_53  O12   C10  N9   C4      0.00   0.0  0
 FXA  Var_01    C19   N18  C15  C14   110.00  30.0  2
 FXA  Var_02    N8    S7   C3   C2   -124.01  30.0  2
 FXA  Var_03    C25   N8   S7   C3     59.77  30.0  3
 FXA  Var_04    N9    C10  C11  C13  -152.05  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
 FXA  plan-1  C1    0.020
 FXA  plan-1  C2    0.020
 FXA  plan-1  C3    0.020
 FXA  plan-1  C4    0.020
 FXA  plan-1  C5    0.020
 FXA  plan-1  C6    0.020
 FXA  plan-1  S7    0.020
 FXA  plan-1  N9    0.020
 FXA  plan-1  H1    0.020
 FXA  plan-1  H2    0.020
 FXA  plan-1  H5    0.020
 FXA  plan-1  H6    0.020
 FXA  plan-2  C10   0.020
 FXA  plan-2  C11   0.020
 FXA  plan-2  C13   0.020
 FXA  plan-2  C14   0.020
 FXA  plan-2  C15   0.020
 FXA  plan-2  C16   0.020
 FXA  plan-2  N18   0.020
 FXA  plan-2  C17   0.020
 FXA  plan-2  H13   0.020
 FXA  plan-2  H14   0.020
 FXA  plan-2  H16   0.020
 FXA  plan-2  H17   0.020
 FXA  plan-3  C15   0.020
 FXA  plan-3  N18   0.020
 FXA  plan-3  C19   0.020
 FXA  plan-3  C20   0.020
 FXA  plan-3  C21   0.020
 FXA  plan-3  C24   0.020
 FXA  plan-3  O22   0.020
 FXA  plan-3  C23   0.020
 FXA  plan-3  H20   0.020
 FXA  plan-3  H21   0.020
 FXA  plan-3  H24   0.020
 FXA  plan-3  H23   0.020
 FXA  plan-4  C27   0.020
 FXA  plan-4  N8    0.020
 FXA  plan-4  C25   0.020
 FXA  plan-4  C26   0.020
 FXA  plan-4  C28   0.020
 FXA  plan-4  C29   0.020
 FXA  plan-4  N30   0.020
 FXA  plan-4  CL31  0.020
 FXA  plan-4  H27   0.020
 FXA  plan-4  H26   0.020
 FXA  plan-4  H29   0.020
 FXA  plan-5  C10   0.020
 FXA  plan-5  C11   0.020
 FXA  plan-5  C4    0.020
 FXA  plan-5  N9    0.020
 FXA  plan-5  O12   0.020
 FXA  plan-5  HN9   0.020
 FXA  plan-6  S7    0.020
 FXA  plan-6  N8    0.020
 FXA  plan-6  C25   0.020
 FXA  plan-6  HN8   0.020

