# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:23:51 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 4-methyl-N-[(4-sulfamoylphenyl)carbamoyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
#
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
 NR2  NR2  4-methyl-N-[(4-sulfamoylphenyl)carbamoyl]benzenesulfonamide  ligand  39  24  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NR2
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
 NR2  S1    S  S     0   1.361  -5.7589   0.5988   0.2114
 NR2  N24   N  NC2   0  -0.887  -6.5544  -0.7950  -0.1810
 NR2  O23   O  OS    0  -0.670  -6.2583   0.9805   1.5253
 NR2  O22   O  OS    0  -0.654  -5.7953   1.5948  -0.8519
 NR2  C2    C  CR6   0  -0.229  -4.1004   0.0215   0.3581
 NR2  C7    C  CR16  0  -0.203  -3.7544  -0.7776   1.4427
 NR2  C6    C  CR16  0  -0.340  -2.4531  -1.2060   1.5791
 NR2  C5    C  CR6   0   0.403  -1.4749  -0.8442   0.6429
 NR2  N8    N  NH1   0  -0.780  -0.1914  -1.3171   0.8864
 NR2  C9    C  C     0   0.797   0.9188  -1.1781   0.1093
 NR2  O13   O  O     0  -0.464   0.9705  -0.6036  -0.9555
 NR2  N10   N  NC1   0  -0.851   2.0344  -1.7724   0.6691
 NR2  S11   S  S     0   1.395   3.5499  -1.6946  -0.0404
 NR2  O15   O  OS    0  -0.646   4.3989  -2.3703   0.9232
 NR2  O14   O  OS    0  -0.624   3.4714  -2.1844  -1.3995
 NR2  C12   C  CR6   0  -0.225   3.9412   0.0212  -0.0619
 NR2  C20   C  CR16  0  -0.195   3.8645   0.7380  -1.2465
 NR2  C19   C  CR16  0  -0.290   4.1900   2.0845  -1.2352
 NR2  C18   C  CR6   0   0.113   4.5863   2.7228  -0.0617
 NR2  C21   C  CH3   0  -0.720   4.9614   4.1731  -0.0681
 NR2  C17   C  CR16  0  -0.288   4.6517   1.9753   1.1148
 NR2  C16   C  CR16  0  -0.207   4.3367   0.6284   1.1240
 NR2  C4    C  CR16  0  -0.302  -1.8338  -0.0427  -0.4417
 NR2  C3    C  CR16  0  -0.224  -3.1454   0.3858  -0.5758
 NR2  H241  H  HNC2  0   0.415  -6.3754  -1.0930  -1.1346
 NR2  H242  H  HNC2  0   0.419  -7.5541  -0.7093  -0.0216
 NR2  H7    H  HCR6  0   0.288  -4.4895  -1.0701   2.1805
 NR2  H6    H  HCR6  0   0.288  -2.1865  -1.8279   2.4249
 NR2  HN8   H  HNH1  0   0.428  -0.0906  -1.8406   1.7436
 NR2  H10   H  HNC1  0   0.446   2.0133  -2.1938   1.5905
 NR2  H20   H  HCR6  0   0.282   3.5561   0.2647  -2.1673
 NR2  H19   H  HCR6  0   0.265   4.1315   2.6485  -2.1577
 NR2  H211  H  HCH3  0   0.260   6.0336   4.2884  -0.2390
 NR2  H212  H  HCH3  0   0.251   4.4459   4.7147  -0.8599
 NR2  H213  H  HCH3  0   0.252   4.7303   4.6511   0.8829
 NR2  H17   H  HCR6  0   0.266   4.9563   2.4514   2.0381
 NR2  H16   H  HCR6  0   0.287   4.3976   0.0689   2.0482
 NR2  H4    H  HCR6  0   0.296  -1.1102   0.2587  -1.1798
 NR2  H3    H  HCR6  0   0.285  -3.4053   1.0104  -1.4192

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
 NR2  S1   N24   single    1.652  0.020  1.652
 NR2  S1   O23   double    1.457  0.020  1.457
 NR2  S1   O22   double    1.457  0.020  1.457
 NR2  S1   C2    single    1.762  0.020  1.762
 NR2  N24  H241  single    0.890  0.020  1.040
 NR2  N24  H242  single    0.890  0.020  1.040
 NR2  C2   C7    aromatic  1.391  0.020  1.391
 NR2  C2   C3    aromatic  1.384  0.020  1.384
 NR2  C7   C6    aromatic  1.377  0.020  1.377
 NR2  C7   H7    single    0.930  0.020  1.080
 NR2  C6   C5    aromatic  1.401  0.020  1.401
 NR2  C6   H6    single    0.930  0.020  1.080
 NR2  C5   N8    single    1.389  0.020  1.389
 NR2  C5   C4    aromatic  1.396  0.020  1.396
 NR2  N8   C9    single    1.362  0.020  1.362
 NR2  N8   HN8   single    0.860  0.020  1.020
 NR2  C9   O13   double    1.211  0.020  1.211
 NR2  C9   N10   single    1.382  0.020  1.382
 NR2  N10  S11   single    1.675  0.020  1.675
 NR2  N10  H10   single    0.860  0.020  1.020
 NR2  S11  O15   double    1.451  0.020  1.451
 NR2  S11  O14   double    1.447  0.020  1.447
 NR2  S11  C12   single    1.760  0.020  1.760
 NR2  C12  C20   aromatic  1.387  0.020  1.387
 NR2  C12  C16   aromatic  1.390  0.020  1.390
 NR2  C20  C19   aromatic  1.385  0.020  1.385
 NR2  C20  H20   single    0.930  0.020  1.080
 NR2  C19  C18   aromatic  1.393  0.020  1.393
 NR2  C19  H19   single    0.930  0.020  1.080
 NR2  C18  C21   single    1.498  0.020  1.498
 NR2  C18  C17   aromatic  1.395  0.020  1.395
 NR2  C21  H211  single    0.970  0.020  1.090
 NR2  C21  H212  single    0.970  0.020  1.090
 NR2  C21  H213  single    0.970  0.020  1.090
 NR2  C17  C16   aromatic  1.383  0.020  1.383
 NR2  C17  H17   single    0.930  0.020  1.080
 NR2  C16  H16   single    0.930  0.020  1.080
 NR2  C4   C3    aromatic  1.386  0.020  1.386
 NR2  C4   H4    single    0.930  0.020  1.080
 NR2  C3   H3    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
 NR2  C2    S1   O22   107.94  3.000
 NR2  C2    S1   O23   109.48  3.000
 NR2  O22   S1   O23   118.07  3.000
 NR2  C2    S1   N24   101.34  3.000
 NR2  O22   S1   N24   113.03  3.000
 NR2  O23   S1   N24   105.68  3.000
 NR2  H242  N24  H241  110.22  3.000
 NR2  H242  N24  S1    111.43  3.000
 NR2  H241  N24  S1    112.70  3.000
 NR2  C3    C2   C7    120.37  3.000
 NR2  C3    C2   S1    120.45  3.000
 NR2  C7    C2   S1    119.15  3.000
 NR2  H7    C7   C6    119.38  3.000
 NR2  H7    C7   C2    121.21  3.000
 NR2  C6    C7   C2    119.41  3.000
 NR2  H6    C6   C5    119.87  3.000
 NR2  H6    C6   C7    119.25  3.000
 NR2  C5    C6   C7    120.88  3.000
 NR2  C4    C5   N8    124.70  3.000
 NR2  C4    C5   C6    119.20  3.000
 NR2  N8    C5   C6    116.10  3.000
 NR2  HN8   N8   C9    117.13  3.000
 NR2  HN8   N8   C5    114.68  3.000
 NR2  C9    N8   C5    128.18  3.000
 NR2  N10   C9   O13   121.70  3.000
 NR2  N10   C9   N8    112.51  3.000
 NR2  O13   C9   N8    125.79  3.000
 NR2  H10   N10  S11   115.04  3.000
 NR2  H10   N10  C9    122.01  3.000
 NR2  S11   N10  C9    122.59  3.000
 NR2  C12   S11  O14   109.30  3.000
 NR2  C12   S11  O15   109.39  3.000
 NR2  O14   S11  O15   119.86  3.000
 NR2  C12   S11  N10   104.57  3.000
 NR2  O14   S11  N10   109.46  3.000
 NR2  O15   S11  N10   103.09  3.000
 NR2  C16   C12  C20   121.26  3.000
 NR2  C16   C12  S11   118.60  3.000
 NR2  C20   C12  S11   120.14  3.000
 NR2  H20   C20  C19   119.99  3.000
 NR2  H20   C20  C12   121.16  3.000
 NR2  C19   C20  C12   118.84  3.000
 NR2  H19   C19  C18   119.62  3.000
 NR2  H19   C19  C20   119.12  3.000
 NR2  C18   C19  C20   121.26  3.000
 NR2  C17   C18  C21   120.70  3.000
 NR2  C17   C18  C19   118.55  3.000
 NR2  C21   C18  C19   120.74  3.000
 NR2  H213  C21  H212  108.43  3.000
 NR2  H213  C21  H211  107.37  3.000
 NR2  H212  C21  H211  107.37  3.000
 NR2  H213  C21  C18   111.59  3.000
 NR2  H212  C21  C18   111.47  3.000
 NR2  H211  C21  C18   110.41  3.000
 NR2  H17   C17  C16   119.12  3.000
 NR2  H17   C17  C18   119.78  3.000
 NR2  C16   C17  C18   121.11  3.000
 NR2  H16   C16  C17   119.76  3.000
 NR2  H16   C16  C12   121.26  3.000
 NR2  C17   C16  C12   118.98  3.000
 NR2  H4    C4   C3    118.88  3.000
 NR2  H4    C4   C5    121.38  3.000
 NR2  C3    C4   C5    119.73  3.000
 NR2  H3    C3   C4    118.78  3.000
 NR2  H3    C3   C2    120.82  3.000
 NR2  C4    C3   C2    120.40  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
 NR2  CONST_01  C5    C6   C7   C2      0.00   0.0  0
 NR2  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 NR2  CONST_03  C4    C3   C2   C7      0.00   0.0  0
 NR2  CONST_04  C4    C5   C6   C7      0.00   0.0  0
 NR2  CONST_05  C3    C2   C7   C6      0.00   0.0  0
 NR2  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 NR2  CONST_07  C18   C19  C20  C12     0.00   0.0  0
 NR2  CONST_08  C18   C17  C16  C12     0.00   0.0  0
 NR2  CONST_09  C17   C16  C12  C20     0.00   0.0  0
 NR2  CONST_10  C17   C18  C19  C20     0.00   0.0  0
 NR2  CONST_11  C16   C12  C20  C19     0.00   0.0  0
 NR2  CONST_12  C16   C17  C18  C19     0.00   0.0  0
 NR2  CONST_13  C6    C7   C2   S1    180.00   0.0  0
 NR2  CONST_14  C4    C3   C2   S1    180.00   0.0  0
 NR2  CONST_15  N8    C5   C6   C7    180.00   0.0  0
 NR2  CONST_16  C3    C4   C5   N8    180.00   0.0  0
 NR2  CONST_17  C19   C20  C12  S11   180.00   0.0  0
 NR2  CONST_18  C17   C16  C12  S11   180.00   0.0  0
 NR2  CONST_19  C21   C18  C19  C20   180.00   0.0  0
 NR2  CONST_20  C16   C17  C18  C21   180.00   0.0  0
 NR2  CONST_21  H6    C6   C7   C2    180.00   0.0  0
 NR2  CONST_22  H4    C4   C3   C2    180.00   0.0  0
 NR2  CONST_23  H3    C3   C2   C7    180.00   0.0  0
 NR2  CONST_24  H7    C7   C6   C5    180.00   0.0  0
 NR2  CONST_25  H19   C19  C20  C12   180.00   0.0  0
 NR2  CONST_26  H17   C17  C16  C12   180.00   0.0  0
 NR2  CONST_27  H16   C16  C12  C20   180.00   0.0  0
 NR2  CONST_28  H20   C20  C19  C18   180.00   0.0  0
 NR2  CONST_29  C9    N8   C5   C6    180.00   0.0  0
 NR2  CONST_30  C4    C5   N8   C9      0.00   0.0  0
 NR2  CONST_31  HN8   N8   C5   C6      0.00   0.0  0
 NR2  CONST_32  O13   C9   N8   C5      0.00   0.0  0
 NR2  CONST_33  N10   C9   N8   C5    180.00   0.0  0
 NR2  CONST_34  S11   N10  C9   O13     0.00   0.0  0
 NR2  CONST_35  S11   N10  C9   N8    180.00   0.0  0
 NR2  CONST_36  H10   N10  C9   O13   180.00   0.0  0
 NR2  Var_01    C7    C2   S1   N24   -71.23  30.0  2
 NR2  Var_02    C20   C12  S11  N10  -104.49  30.0  2
 NR2  Var_03    H211  C21  C18  C19   -91.25  30.0  2
 NR2  Var_04    C12   S11  N10  C9     62.21  30.0  3
 NR2  Var_05    H241  N24  S1   C2    -73.31  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
 NR2  plan-1  S1   0.020
 NR2  plan-1  C2   0.020
 NR2  plan-1  C7   0.020
 NR2  plan-1  C6   0.020
 NR2  plan-1  C5   0.020
 NR2  plan-1  N8   0.020
 NR2  plan-1  C4   0.020
 NR2  plan-1  C3   0.020
 NR2  plan-1  H7   0.020
 NR2  plan-1  H6   0.020
 NR2  plan-1  H4   0.020
 NR2  plan-1  H3   0.020
 NR2  plan-2  S11  0.020
 NR2  plan-2  C12  0.020
 NR2  plan-2  C20  0.020
 NR2  plan-2  C19  0.020
 NR2  plan-2  C18  0.020
 NR2  plan-2  C21  0.020
 NR2  plan-2  C17  0.020
 NR2  plan-2  C16  0.020
 NR2  plan-2  H20  0.020
 NR2  plan-2  H19  0.020
 NR2  plan-2  H17  0.020
 NR2  plan-2  H16  0.020
 NR2  plan-3  C5   0.020
 NR2  plan-3  N8   0.020
 NR2  plan-3  C9   0.020
 NR2  plan-3  O13  0.020
 NR2  plan-3  N10  0.020
 NR2  plan-3  S11  0.020
 NR2  plan-3  HN8  0.020
 NR2  plan-3  H10  0.020

