# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:43:00 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)[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
 X65  X65  5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide  ligand  38  24  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X65
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
 X65  C1    C  CR16   0  -0.359  -2.8829   1.5613   0.2324
 X65  C2    C  CR16   0  -0.256  -4.2513   1.6087   0.2518
 X65  C3    C  CR6    0   0.238  -4.9863   0.4400   0.0530
 X65  C4    C  CR16   0  -0.317  -4.3335  -0.7691  -0.1385
 X65  C5    C  CR6    0  -0.120  -2.9534  -0.8457  -0.1430
 X65  C6    C  CR6    0   0.416  -2.1859   0.3500   0.0106
 X65  N7    N  NH1    0  -0.682  -0.8488   0.3346  -0.0291
 X65  N8    N  N      1   0.320  -6.4178   0.4846   0.0430
 X65  O9    O  O      0  -0.403  -7.0297  -0.5474  -0.1428
 X65  O10   O  O     -1  -0.401  -6.9612   1.5549   0.2221
 X65  C11   C  C      0   0.538  -2.2770  -2.1598  -0.3387
 X65  N12   N  NH2    0  -0.806  -2.9777  -3.2557  -0.0202
 X65  O13   O  O      0  -0.500  -1.1297  -2.2325  -0.7778
 X65  C14   C  CH2    0  -0.346  -0.0132   1.5047   0.1403
 X65  C15   C  CR6    0  -0.212   4.0610   0.2274   0.0746
 X65  C16   C  CR16   0  -0.219   3.3759   0.3777  -1.1214
 X65  C17   C  CR16   0  -0.269   2.0599   0.8135  -1.0906
 X65  C18   C  CR6    0   0.079   1.4304   1.0866   0.1193
 X65  C19   C  CR16   0  -0.281   2.1365   0.9230   1.3073
 X65  C20   C  CR16   0  -0.206   3.4545   0.4992   1.2934
 X65  O22   O  OS     0  -0.665   5.9975  -1.1040   1.2715
 X65  O23   O  OS     0  -0.650   5.9884  -0.9653  -1.2263
 X65  N24   N  NC2    0  -0.887   6.5573   1.0882   0.2494
 X65  H1    H  HCR6   0   0.296  -2.3327   2.4799   0.3763
 X65  H2    H  HCR6   0   0.298  -4.7441   2.5566   0.4139
 X65  H4    H  HCR6   0   0.292  -4.9220  -1.6602  -0.3052
 X65  HN7   H  HNH1   0   0.416  -0.4214  -0.5386  -0.3105
 X65  H112  H  HNH2   0   0.418  -3.8377  -3.2270   0.4988
 X65  H212  H  HNH2   0   0.411  -2.5478  -4.1594  -0.1335
 X65  H114  H  HCH2   0   0.268  -0.2017   2.2347  -0.6539
 X65  H214  H  HCH2   0   0.268  -0.2426   1.9963   1.0889
 X65  H16   H  HCR6   0   0.286   3.8496   0.1617  -2.0689
 X65  H17   H  HCR6   0   0.274   1.5221   0.9405  -2.0220
 X65  H19   H  HCR6   0   0.272   1.6550   1.1289   2.2546
 X65  H20   H  HCR6   0   0.287   3.9909   0.3762   2.2245
 X65  H124  H  HNC2   0   0.417   6.5790   1.6421  -0.6007
 X65  H224  H  HNC2   0   0.421   7.5009   0.9332   0.5925
 X65  S21   S  S      0   1.362   5.7403  -0.3349   0.0629

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
 X65  C1   C2    aromatic  1.369  0.020  1.369
 X65  C1   H1    single    0.930  0.020  1.080
 X65  C2   H2    single    0.930  0.020  1.080
 X65  C3   N8    single    1.432  0.020  1.432
 X65  C3   C2    aromatic  1.395  0.020  1.395
 X65  C4   C3    aromatic  1.387  0.020  1.387
 X65  C4   H4    single    0.930  0.020  1.080
 X65  C5   C4    aromatic  1.382  0.020  1.382
 X65  C5   C6    aromatic  1.429  0.020  1.429
 X65  C6   C1    aromatic  1.415  0.020  1.415
 X65  N7   C6    single    1.338  0.020  1.338
 X65  N7   C14   single    1.448  0.020  1.448
 X65  N7   HN7   single    0.860  0.020  1.020
 X65  N8   O10   single    1.214  0.020  1.214
 X65  O9   N8    double    1.214  0.020  1.214
 X65  C11  C5    single    1.491  0.020  1.491
 X65  N12  C11   single    1.339  0.020  1.339
 X65  N12  H112  single    0.860  0.020  1.020
 X65  N12  H212  single    0.860  0.020  1.020
 X65  O13  C11   double    1.231  0.020  1.231
 X65  C14  C18   single    1.503  0.020  1.503
 X65  C14  H114  single    0.970  0.020  1.090
 X65  C14  H214  single    0.970  0.020  1.090
 X65  C15  C16   aromatic  1.387  0.020  1.387
 X65  C15  S21   single    1.771  0.020  1.771
 X65  C16  H16   single    0.930  0.020  1.080
 X65  C17  C16   aromatic  1.387  0.020  1.387
 X65  C17  H17   single    0.930  0.020  1.080
 X65  C18  C17   aromatic  1.391  0.020  1.391
 X65  C19  C18   aromatic  1.392  0.020  1.392
 X65  C19  C20   aromatic  1.385  0.020  1.385
 X65  C19  H19   single    0.930  0.020  1.080
 X65  C20  C15   aromatic  1.388  0.020  1.388
 X65  C20  H20   single    0.930  0.020  1.080
 X65  S21  N24   single    1.652  0.020  1.652
 X65  S21  O23   double    1.456  0.020  1.456
 X65  O22  S21   double    1.455  0.020  1.455
 X65  N24  H124  single    0.890  0.020  1.040
 X65  N24  H224  single    0.890  0.020  1.040

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
 X65  H1    C1   C6    119.86  3.000
 X65  C6    C1   C2    121.60  3.000
 X65  H1    C1   C2    118.53  3.000
 X65  H2    C2   C3    121.07  3.000
 X65  C3    C2   C1    119.71  3.000
 X65  H2    C2   C1    119.22  3.000
 X65  N8    C3   C4    119.77  3.000
 X65  C4    C3   C2    120.13  3.000
 X65  N8    C3   C2    120.11  3.000
 X65  H4    C4   C5    119.83  3.000
 X65  C5    C4   C3    121.24  3.000
 X65  H4    C4   C3    118.93  3.000
 X65  C11   C5   C6    120.53  3.000
 X65  C11   C5   C4    120.15  3.000
 X65  C6    C5   C4    119.30  3.000
 X65  N7    C6   C5    121.59  3.000
 X65  N7    C6   C1    120.46  3.000
 X65  C5    C6   C1    117.94  3.000
 X65  HN7   N7   C14   119.08  3.000
 X65  HN7   N7   C6    116.13  3.000
 X65  C14   N7   C6    124.34  3.000
 X65  O10   N8   O9    123.13  3.000
 X65  O9    N8   C3    118.58  3.000
 X65  O10   N8   C3    118.29  3.000
 X65  O13   C11  N12   121.62  3.000
 X65  O13   C11  C5    121.46  3.000
 X65  N12   C11  C5    116.92  3.000
 X65  H212  N12  H112  116.68  3.000
 X65  H212  N12  C11   118.96  3.000
 X65  H112  N12  C11   123.18  3.000
 X65  H214  C14  H114  107.07  3.000
 X65  H214  C14  C18   109.81  3.000
 X65  H114  C14  C18   109.91  3.000
 X65  H214  C14  N7    110.13  3.000
 X65  H114  C14  N7    110.77  3.000
 X65  C18   C14  N7    109.14  3.000
 X65  S21   C15  C20   118.84  3.000
 X65  C20   C15  C16   121.35  3.000
 X65  S21   C15  C16   119.82  3.000
 X65  H16   C16  C17   119.88  3.000
 X65  C17   C16  C15   118.93  3.000
 X65  H16   C16  C15   121.19  3.000
 X65  H17   C17  C18   120.02  3.000
 X65  C18   C17  C16   120.70  3.000
 X65  H17   C17  C16   119.27  3.000
 X65  C19   C18  C17   119.33  3.000
 X65  C19   C18  C14   120.53  3.000
 X65  C17   C18  C14   120.10  3.000
 X65  H19   C19  C20   119.37  3.000
 X65  H19   C19  C18   119.94  3.000
 X65  C20   C19  C18   120.69  3.000
 X65  H20   C20  C19   119.89  3.000
 X65  H20   C20  C15   121.12  3.000
 X65  C19   C20  C15   118.99  3.000
 X65  H224  N24  H124  110.27  3.000
 X65  H224  N24  S21   111.47  3.000
 X65  H124  N24  S21   112.72  3.000
 X65  N24   S21  O23   112.87  3.000
 X65  O23   S21  O22   118.44  3.000
 X65  N24   S21  O22   105.91  3.000
 X65  O22   S21  C15   109.26  3.000
 X65  O23   S21  C15   107.75  3.000
 X65  N24   S21  C15   101.23  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
 X65  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 X65  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 X65  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 X65  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 X65  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 X65  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 X65  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 X65  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 X65  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 X65  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 X65  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 X65  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 X65  CONST_13  N8    C3   C2   C1   180.00   0.0  0
 X65  CONST_14  C11   C5   C6   C1   180.00   0.0  0
 X65  CONST_15  N7    C6   C1   C2   180.00   0.0  0
 X65  CONST_16  C11   C5   C4   C3   180.00   0.0  0
 X65  CONST_17  N7    C6   C5   C4   180.00   0.0  0
 X65  CONST_18  N8    C3   C4   C5   180.00   0.0  0
 X65  CONST_19  C16   C17  C18  C14  180.00   0.0  0
 X65  CONST_20  C20   C19  C18  C14  180.00   0.0  0
 X65  CONST_21  S21   C15  C16  C17  180.00   0.0  0
 X65  CONST_22  S21   C15  C20  C19  180.00   0.0  0
 X65  CONST_23  H4    C4   C3   C2   180.00   0.0  0
 X65  CONST_24  H1    C1   C2   C3   180.00   0.0  0
 X65  CONST_25  H2    C2   C3   C4   180.00   0.0  0
 X65  CONST_26  H17   C17  C16  C15  180.00   0.0  0
 X65  CONST_27  H19   C19  C20  C15  180.00   0.0  0
 X65  CONST_28  H20   C20  C15  C16  180.00   0.0  0
 X65  CONST_29  H16   C16  C17  C18  180.00   0.0  0
 X65  CONST_30  C14   N7   C6   C1     0.00   0.0  0
 X65  CONST_31  O10   N8   C3   C2     0.00   0.0  0
 X65  CONST_32  O9    N8   C3   C2   180.00   0.0  0
 X65  CONST_33  O10   N8   C3   C4   180.00   0.0  0
 X65  CONST_34  O9    N8   C3   C4     0.00   0.0  0
 X65  CONST_35  C14   N7   C6   C5   180.00   0.0  0
 X65  CONST_36  HN7   N7   C6   C1   180.00   0.0  0
 X65  CONST_37  H112  N12  C11  C5     0.00   0.0  0
 X65  CONST_38  H212  N12  C11  C5   180.00   0.0  0
 X65  Var_01    N12   C11  C5   C4   -23.84  30.0  2
 X65  Var_02    C18   C14  N7   C6   176.50  30.0  3
 X65  Var_03    C17   C18  C14  N7    78.45  30.0  2
 X65  Var_04    N24   S21  C15  C16  100.26  30.0  2
 X65  Var_05    H124  N24  S21  C15  -75.75  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
 X65  plan-1  C1    0.020
 X65  plan-1  C2    0.020
 X65  plan-1  C3    0.020
 X65  plan-1  C4    0.020
 X65  plan-1  C5    0.020
 X65  plan-1  C6    0.020
 X65  plan-1  N7    0.020
 X65  plan-1  N8    0.020
 X65  plan-1  C11   0.020
 X65  plan-1  H1    0.020
 X65  plan-1  H2    0.020
 X65  plan-1  H4    0.020
 X65  plan-2  C14   0.020
 X65  plan-2  C15   0.020
 X65  plan-2  C16   0.020
 X65  plan-2  C17   0.020
 X65  plan-2  C18   0.020
 X65  plan-2  C19   0.020
 X65  plan-2  C20   0.020
 X65  plan-2  H16   0.020
 X65  plan-2  H17   0.020
 X65  plan-2  H19   0.020
 X65  plan-2  H20   0.020
 X65  plan-2  S21   0.020
 X65  plan-3  C5    0.020
 X65  plan-3  C11   0.020
 X65  plan-3  N12   0.020
 X65  plan-3  O13   0.020
 X65  plan-3  H112  0.020
 X65  plan-3  H212  0.020
 X65  plan-4  C6    0.020
 X65  plan-4  N7    0.020
 X65  plan-4  C14   0.020
 X65  plan-4  HN7   0.020
 X65  plan-5  C3    0.020
 X65  plan-5  N8    0.020
 X65  plan-5  O9    0.020
 X65  plan-5  O10   0.020

