# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:37:40 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=O)n1
#
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
 J43  J43  4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide  ligand  33  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J43
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
 J43  N1    N   N     0  -0.407   3.7533  -0.9979   0.0688
 J43  C2    C   CR6   0   0.262   2.5171  -1.4747   0.0271
 J43  N3    N   N     0  -0.472   1.4025  -0.7683   0.0526
 J43  C4    C   CR6   0   0.591   1.5104   0.5497   0.0951
 J43  C5    C   CR6   0  -0.167   2.7864   1.1936   0.0678
 J43  C6    C   CR6   0   0.200   3.8636   0.3101   0.0868
 J43  N7    N   NH1   0  -0.785   0.3786   1.2828   0.1954
 J43  C8    C   CR6   0   0.399  -0.9600   0.9022   0.1293
 J43  C9    C   CR16  0  -0.355  -1.8840   1.8795   0.5229
 J43  C10   C   CR16  0  -0.202  -3.2383   1.6381   0.4670
 J43  C11   C   CR6   0  -0.228  -3.6916   0.4043   0.0135
 J43  C12   C   CR16  0  -0.226  -2.7916  -0.5730  -0.3766
 J43  C13   C   CR16  0  -0.282  -1.4273  -0.3325  -0.3222
 J43  S14   S   S     0   1.362  -5.4267   0.0970  -0.0511
 J43  O15   O   OS    0  -0.652  -5.6222  -1.3322  -0.2573
 J43  O16   O   OS    0  -0.668  -6.0774   0.7226   1.0916
 J43  N17   N   NC2   0  -0.887  -5.8595   1.0050  -1.3619
 J43  C18   C   C1    0   0.126   2.9075   2.6491  -0.0561
 J43  O19   O   O     0  -0.368   3.9197   3.2912   0.0919
 J43  CL20  CL  CL    0  -0.044   5.4843   0.8757   0.1038
 J43  S21   S   S2    0   0.092   2.2664  -3.1918  -0.0563
 J43  C22   C   CH3   0  -0.770   3.9498  -3.8362  -0.0863
 J43  HN7   H   HNH1  0   0.431   0.4977   2.2603   0.4067
 J43  H9    H   HCR6  0   0.290  -1.5345   2.8398   0.8817
 J43  H10   H   HCR6  0   0.289  -3.9283   2.4106   0.7790
 J43  H12   H   HCR6  0   0.286  -3.1361  -1.5341  -0.7321
 J43  H13   H   HCR6  0   0.299  -0.7460  -1.1084  -0.6265
 J43  HN17  H   HNC2  0   0.415  -5.5500   0.5993  -2.2391
 J43  HN1A  H   HNC2  0   0.419  -6.8620   1.1684  -1.3865
 J43  H18   H   H     0   0.195   1.9781   3.1683  -0.3409
 J43  H22   H   HCH3  0   0.289   3.8490  -4.9186  -0.1332
 J43  H22A  H   HCH3  0   0.283   4.4878  -3.4881  -0.9637
 J43  H22B  H   HCH3  0   0.284   4.4889  -3.5649   0.8169

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
 J43  N1   C2    aromatic  1.326  0.020  1.326
 J43  N1   C6    aromatic  1.313  0.020  1.313
 J43  C2   N3    aromatic  1.320  0.020  1.320
 J43  C2   S21   single    1.737  0.020  1.737
 J43  N3   C4    aromatic  1.323  0.020  1.323
 J43  C4   C5    aromatic  1.430  0.020  1.430
 J43  C4   N7    single    1.352  0.020  1.352
 J43  C5   C6    aromatic  1.393  0.020  1.393
 J43  C5   C18   single    1.466  0.020  1.466
 J43  C6   CL20  single    1.717  0.020  1.717
 J43  N7   C8    single    1.393  0.020  1.393
 J43  C8   C9    aromatic  1.401  0.020  1.401
 J43  C8   C13   aromatic  1.395  0.020  1.395
 J43  C9   C10   aromatic  1.377  0.020  1.377
 J43  C10  C11   aromatic  1.390  0.020  1.390
 J43  C11  C12   aromatic  1.385  0.020  1.385
 J43  C11  S14   single    1.763  0.020  1.763
 J43  C12  C13   aromatic  1.386  0.020  1.386
 J43  S14  O15   double    1.457  0.020  1.457
 J43  S14  O16   double    1.456  0.020  1.456
 J43  S14  N17   single    1.652  0.020  1.652
 J43  C18  O19   double    1.208  0.020  1.208
 J43  S21  C22   single    1.803  0.020  1.803
 J43  N7   HN7   single    0.860  0.020  1.020
 J43  C9   H9    single    0.930  0.020  1.080
 J43  C10  H10   single    0.930  0.020  1.080
 J43  C12  H12   single    0.930  0.020  1.080
 J43  C13  H13   single    0.930  0.020  1.080
 J43  N17  HN17  single    0.890  0.020  1.040
 J43  N17  HN1A  single    0.890  0.020  1.040
 J43  C18  H18   single    0.930  0.020  1.080
 J43  C22  H22   single    0.970  0.020  1.090
 J43  C22  H22A  single    0.970  0.020  1.090
 J43  C22  H22B  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
 J43  C6    N1   C2    115.92  3.000
 J43  S21   C2   N3    114.08  3.000
 J43  S21   C2   N1    119.45  3.000
 J43  N3    C2   N1    126.47  3.000
 J43  C4    N3   C2    117.70  3.000
 J43  N7    C4   C5    120.28  3.000
 J43  N7    C4   N3    118.30  3.000
 J43  C5    C4   N3    121.40  3.000
 J43  C18   C5   C6    124.54  3.000
 J43  C18   C5   C4    121.51  3.000
 J43  C6    C5   C4    113.84  3.000
 J43  CL20  C6   C5    121.41  3.000
 J43  CL20  C6   N1    114.06  3.000
 J43  C5    C6   N1    124.52  3.000
 J43  HN7   N7   C8    112.87  3.000
 J43  HN7   N7   C4    116.28  3.000
 J43  C8    N7   C4    130.73  3.000
 J43  C13   C8   C9    119.16  3.000
 J43  C13   C8   N7    125.37  3.000
 J43  C9    C8   N7    115.45  3.000
 J43  H9    C9   C10   119.10  3.000
 J43  H9    C9   C8    119.91  3.000
 J43  C10   C9   C8    120.99  3.000
 J43  H10   C10  C11   121.32  3.000
 J43  H10   C10  C9    119.37  3.000
 J43  C11   C10  C9    119.31  3.000
 J43  S14   C11  C12   120.42  3.000
 J43  S14   C11  C10   119.16  3.000
 J43  C12   C11  C10   120.42  3.000
 J43  H12   C12  C13   118.73  3.000
 J43  H12   C12  C11   120.86  3.000
 J43  C13   C12  C11   120.41  3.000
 J43  H13   C13  C12   119.12  3.000
 J43  H13   C13  C8    121.16  3.000
 J43  C12   C13  C8    119.72  3.000
 J43  N17   S14  O16   105.63  3.000
 J43  N17   S14  O15   113.06  3.000
 J43  O16   S14  O15   118.19  3.000
 J43  N17   S14  C11   101.02  3.000
 J43  O16   S14  C11   109.64  3.000
 J43  O15   S14  C11   107.94  3.000
 J43  HN1A  N17  HN17  110.14  3.000
 J43  HN1A  N17  S14   111.47  3.000
 J43  HN17  N17  S14   112.71  3.000
 J43  H18   C18  O19   119.21  3.000
 J43  H18   C18  C5    114.83  3.000
 J43  O19   C18  C5    125.93  3.000
 J43  C22   S21  C2    102.67  3.000
 J43  H22B  C22  H22A  110.22  3.000
 J43  H22B  C22  H22   109.28  3.000
 J43  H22A  C22  H22   109.26  3.000
 J43  H22B  C22  S21   111.12  3.000
 J43  H22A  C22  S21   111.18  3.000
 J43  H22   C22  S21   105.65  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
 J43  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 J43  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 J43  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 J43  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 J43  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 J43  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 J43  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 J43  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 J43  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 J43  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 J43  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 J43  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 J43  CONST_13  C18   C5   C6   N1    180.00   0.0  0
 J43  CONST_14  CL20  C6   N1   C2    180.00   0.0  0
 J43  CONST_15  N7    C4   N3   C2    180.00   0.0  0
 J43  CONST_16  C18   C5   C4   N3    180.00   0.0  0
 J43  CONST_17  S21   C2   N3   C4    180.00   0.0  0
 J43  CONST_18  CL20  C6   C5   C4    180.00   0.0  0
 J43  CONST_19  S21   C2   N1   C6    180.00   0.0  0
 J43  CONST_20  N7    C4   C5   C6    180.00   0.0  0
 J43  CONST_21  C10   C9   C8   N7    180.00   0.0  0
 J43  CONST_22  C12   C13  C8   N7    180.00   0.0  0
 J43  CONST_23  S14   C11  C10  C9    180.00   0.0  0
 J43  CONST_24  S14   C11  C12  C13   180.00   0.0  0
 J43  CONST_25  H10   C10  C9   C8    180.00   0.0  0
 J43  CONST_26  H12   C12  C13  C8    180.00   0.0  0
 J43  CONST_27  H13   C13  C8   C9    180.00   0.0  0
 J43  CONST_28  H9    C9   C10  C11   180.00   0.0  0
 J43  Var_01    C8    N7   C4   N3     -7.49  30.0  2
 J43  Var_02    C9    C8   N7   C4    168.48  30.0  2
 J43  Var_03    O19   C18  C5   C4    169.38  30.0  2
 J43  Var_04    O15   S14  C11  C10  -167.18  30.0  2
 J43  Var_05    H22   C22  S21  C2    179.69  30.0  3
 J43  Var_06    HN17  N17  S14  C11    72.48  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
 J43  plan-1  N1    0.020
 J43  plan-1  C2    0.020
 J43  plan-1  N3    0.020
 J43  plan-1  C4    0.020
 J43  plan-1  C5    0.020
 J43  plan-1  C6    0.020
 J43  plan-1  N7    0.020
 J43  plan-1  C18   0.020
 J43  plan-1  CL20  0.020
 J43  plan-1  S21   0.020
 J43  plan-2  N7    0.020
 J43  plan-2  C8    0.020
 J43  plan-2  C9    0.020
 J43  plan-2  C10   0.020
 J43  plan-2  C11   0.020
 J43  plan-2  C12   0.020
 J43  plan-2  C13   0.020
 J43  plan-2  S14   0.020
 J43  plan-2  H9    0.020
 J43  plan-2  H10   0.020
 J43  plan-2  H12   0.020
 J43  plan-2  H13   0.020
 J43  plan-3  C5    0.020
 J43  plan-3  C18   0.020
 J43  plan-3  O19   0.020
 J43  plan-3  H18   0.020

