# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:23:37 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
#
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
 J45  J45  4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide  ligand  29  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J45
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
 J45  N1    N   N      0  -0.398   3.7938  -1.9942   0.1398
 J45  C2    C   CR16   0   0.106   2.5052  -2.3076   0.1558
 J45  N3    N   N      0  -0.451   1.4951  -1.4777   0.0806
 J45  C4    C   CR6    0   0.596   1.7448  -0.1705   0.0075
 J45  C5    C   CR6    0   0.130   3.0967   0.2736   0.0796
 J45  C6    C   CR6    0   0.179   4.0772  -0.7141   0.1100
 J45  N7    N   NH1    0  -0.765   0.7063   0.6728  -0.0933
 J45  C8    C   CR6    0   0.379  -0.6658   0.3996  -0.0723
 J45  C9    C   CR16   0  -0.335  -1.4861   1.4568   0.3364
 J45  C10   C   CR16   0  -0.206  -2.8575   1.3192   0.3556
 J45  C11   C   CR6    0  -0.219  -3.4243   0.1118  -0.0348
 J45  C12   C   CR16   0  -0.230  -2.6251  -0.9413  -0.4464
 J45  C13   C   CR16   0  -0.268  -1.2459  -0.8028  -0.4717
 J45  S14   S   S      0   1.362  -5.1813  -0.0664  -0.0025
 J45  O15   O   OS     0  -0.651  -5.4865  -1.4815  -0.1640
 J45  O16   O   OS     0  -0.666  -5.7208   0.6310   1.1556
 J45  N17   N   NC2    0  -0.887  -5.6175   0.8366  -1.3142
 J45  N18   N   N      1   0.344   3.4307   1.6740   0.1347
 J45  O19   O   O     -1  -0.344   4.3806   2.0121   0.7892
 J45  O20   O   O      0  -0.390   2.7177   2.4456  -0.4766
 J45  CL21  CL  CL     0  -0.017   5.7480  -0.3483   0.0277
 J45  H2    H   HCR6   0   0.293   2.2664  -3.3617   0.2269
 J45  HN7   H   HNH1   0   0.437   0.9346   1.6552  -0.1456
 J45  H9    H   HCR6   0   0.292  -1.0422   2.3927   0.6516
 J45  H10   H   HCR6   0   0.290  -3.4694   2.1498   0.6806
 J45  H12   H   HCR6   0   0.288  -3.0600  -1.8793  -0.7620
 J45  H13   H   HCR6   0   0.295  -0.6441  -1.6297  -0.8079
 J45  HN17  H   HNC2   0   0.416  -5.4394   0.3639  -2.1944
 J45  HN1A  H   HNC2   0   0.420  -6.5882   1.1313  -1.2604

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
 J45  N1   C2    aromatic  1.326  0.020  1.326
 J45  N1   C6    aromatic  1.311  0.020  1.311
 J45  C2   N3    aromatic  1.309  0.020  1.309
 J45  N3   C4    aromatic  1.333  0.020  1.333
 J45  C4   C5    aromatic  1.425  0.020  1.425
 J45  C4   N7    single    1.342  0.020  1.342
 J45  C5   C6    aromatic  1.392  0.020  1.392
 J45  C5   N18   single    1.441  0.020  1.441
 J45  C6   CL21  single    1.712  0.020  1.712
 J45  N7   C8    single    1.399  0.020  1.399
 J45  C8   C9    aromatic  1.399  0.020  1.399
 J45  C8   C13   aromatic  1.394  0.020  1.394
 J45  C9   C10   aromatic  1.378  0.020  1.378
 J45  C10  C11   aromatic  1.390  0.020  1.390
 J45  C11  C12   aromatic  1.385  0.020  1.385
 J45  C11  S14   single    1.766  0.020  1.766
 J45  C12  C13   aromatic  1.386  0.020  1.386
 J45  S14  O15   double    1.457  0.020  1.457
 J45  S14  O16   double    1.456  0.020  1.456
 J45  S14  N17   single    1.651  0.020  1.651
 J45  N18  O19   single    1.202  0.020  1.202
 J45  N18  O20   double    1.216  0.020  1.216
 J45  C2   H2    single    0.930  0.020  1.080
 J45  N7   HN7   single    0.860  0.020  1.020
 J45  C9   H9    single    0.930  0.020  1.080
 J45  C10  H10   single    0.930  0.020  1.080
 J45  C12  H12   single    0.930  0.020  1.080
 J45  C13  H13   single    0.930  0.020  1.080
 J45  N17  HN17  single    0.890  0.020  1.040
 J45  N17  HN1A  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
 J45  C6    N1   C2    116.16  3.000
 J45  H2    C2   N3    116.78  3.000
 J45  H2    C2   N1    116.42  3.000
 J45  N3    C2   N1    126.80  3.000
 J45  C4    N3   C2    118.70  3.000
 J45  N7    C4   C5    122.84  3.000
 J45  N7    C4   N3    118.40  3.000
 J45  C5    C4   N3    118.73  3.000
 J45  N18   C5   C6    121.71  3.000
 J45  N18   C5   C4    121.66  3.000
 J45  C6    C5   C4    116.63  3.000
 J45  CL21  C6   C5    122.32  3.000
 J45  CL21  C6   N1    114.86  3.000
 J45  C5    C6   N1    122.74  3.000
 J45  HN7   N7   C8    114.35  3.000
 J45  HN7   N7   C4    116.13  3.000
 J45  C8    N7   C4    129.44  3.000
 J45  C13   C8   C9    119.45  3.000
 J45  C13   C8   N7    124.92  3.000
 J45  C9    C8   N7    115.58  3.000
 J45  H9    C9   C10   119.35  3.000
 J45  H9    C9   C8    119.86  3.000
 J45  C10   C9   C8    120.79  3.000
 J45  H10   C10  C11   121.38  3.000
 J45  H10   C10  C9    119.36  3.000
 J45  C11   C10  C9    119.25  3.000
 J45  S14   C11  C12   120.19  3.000
 J45  S14   C11  C10   119.23  3.000
 J45  C12   C11  C10   120.59  3.000
 J45  H12   C12  C13   118.79  3.000
 J45  H12   C12  C11   120.97  3.000
 J45  C13   C12  C11   120.24  3.000
 J45  H13   C13  C12   119.02  3.000
 J45  H13   C13  C8    121.30  3.000
 J45  C12   C13  C8    119.68  3.000
 J45  N17   S14  O16   105.79  3.000
 J45  N17   S14  O15   112.83  3.000
 J45  O16   S14  O15   118.42  3.000
 J45  N17   S14  C11   101.14  3.000
 J45  O16   S14  C11   109.56  3.000
 J45  O15   S14  C11   107.72  3.000
 J45  HN1A  N17  HN17  110.41  3.000
 J45  HN1A  N17  S14   111.66  3.000
 J45  HN17  N17  S14   112.82  3.000
 J45  O20   N18  O19   123.97  3.000
 J45  O20   N18  C5    117.51  3.000
 J45  O19   N18  C5    118.51  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
 J45  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 J45  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 J45  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 J45  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 J45  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 J45  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 J45  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 J45  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 J45  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 J45  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 J45  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 J45  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 J45  CONST_13  N18   C5   C6   N1    180.00   0.0  0
 J45  CONST_14  CL21  C6   N1   C2    180.00   0.0  0
 J45  CONST_15  N7    C4   N3   C2    180.00   0.0  0
 J45  CONST_16  N18   C5   C4   N3    180.00   0.0  0
 J45  CONST_17  CL21  C6   C5   C4    180.00   0.0  0
 J45  CONST_18  N7    C4   C5   C6    180.00   0.0  0
 J45  CONST_19  C10   C9   C8   N7    180.00   0.0  0
 J45  CONST_20  C12   C13  C8   N7    180.00   0.0  0
 J45  CONST_21  S14   C11  C10  C9    180.00   0.0  0
 J45  CONST_22  S14   C11  C12  C13   180.00   0.0  0
 J45  CONST_23  H2    C2   N3   C4    180.00   0.0  0
 J45  CONST_24  H10   C10  C9   C8    180.00   0.0  0
 J45  CONST_25  H12   C12  C13  C8    180.00   0.0  0
 J45  CONST_26  H13   C13  C8   C9    180.00   0.0  0
 J45  CONST_27  H9    C9   C10  C11   180.00   0.0  0
 J45  Var_01    C8    N7   C4   N3      3.42  30.0  2
 J45  Var_02    C9    C8   N7   C4    155.24  30.0  2
 J45  Var_03    O15   S14  C11  C10  -167.62  30.0  2
 J45  Var_04    HN17  N17  S14  C11    76.03  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
 J45  plan-1  N1    0.020
 J45  plan-1  C2    0.020
 J45  plan-1  N3    0.020
 J45  plan-1  C4    0.020
 J45  plan-1  C5    0.020
 J45  plan-1  C6    0.020
 J45  plan-1  N7    0.020
 J45  plan-1  N18   0.020
 J45  plan-1  CL21  0.020
 J45  plan-1  H2    0.020
 J45  plan-2  N7    0.020
 J45  plan-2  C8    0.020
 J45  plan-2  C9    0.020
 J45  plan-2  C10   0.020
 J45  plan-2  C11   0.020
 J45  plan-2  C12   0.020
 J45  plan-2  C13   0.020
 J45  plan-2  S14   0.020
 J45  plan-2  H9    0.020
 J45  plan-2  H10   0.020
 J45  plan-2  H12   0.020
 J45  plan-2  H13   0.020
 J45  plan-3  C5    0.020
 J45  plan-3  N18   0.020
 J45  plan-3  O19   0.020
 J45  plan-3  O20   0.020

