# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:01:51 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)CSc2ncccn2
#
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
 E90  E90  4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide  ligand  31  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E90
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
 E90  N1    N  N     0  -0.411  -5.7423   0.3875   0.0043
 E90  C2    C  CR6   0   0.247  -4.4811  -0.0288  -0.0048
 E90  N3    N  N     0  -0.402  -4.0634  -1.2824   0.0092
 E90  C4    C  CR16  0  -0.005  -5.0082  -2.2172   0.0353
 E90  C5    C  CR16  0  -0.360  -6.3550  -1.9062   0.0475
 E90  C6    C  CR16  0  -0.019  -6.6712  -0.5558   0.0305
 E90  S7    S  S2    0   0.089  -3.3242   1.2900  -0.0403
 E90  C8    C  CH2   0  -0.710  -1.7648   0.3781  -0.0328
 E90  C9    C  C     0   0.399  -0.6352   1.3744  -0.0491
 E90  O10   O  O     0  -0.370  -0.8549   2.5634  -0.0814
 E90  C11   C  CR6   0   0.011   0.7590   0.8483  -0.0243
 E90  C12   C  CR16  0  -0.277   1.0301  -0.5159   0.0204
 E90  C13   C  CR16  0  -0.213   2.3388  -0.9737   0.0524
 E90  C14   C  CR6   0  -0.203   3.3717  -0.0527   0.0331
 E90  C15   C  CR16  0  -0.206   3.1243   1.3141  -0.0137
 E90  C16   C  CR16  0  -0.247   1.8173   1.7589  -0.0416
 E90  S17   S  S     0   1.367   5.0539  -0.6188   0.0948
 E90  O18   O  OS    0  -0.660   5.8442   0.3183   0.8779
 E90  O19   O  OS    0  -0.645   5.0308  -2.0164   0.5008
 E90  N20   N  NC2   0  -0.887   5.5118  -0.4061  -1.4735
 E90  H4    H  HCR6  0   0.286  -4.6705  -3.2470   0.0463
 E90  H5    H  HCR6  0   0.288  -7.1173  -2.6699   0.0688
 E90  H6    H  HCR6  0   0.286  -7.7028  -0.2233   0.0383
 E90  H8    H  HCH2  0   0.322  -1.7011  -0.2572   0.8525
 E90  H8A   H  HCH2  0   0.323  -1.7020  -0.2773  -0.9039
 E90  H12   H  HCR6  0   0.283   0.2347  -1.2477   0.0356
 E90  H13   H  HCR6  0   0.294   2.5338  -2.0359   0.0939
 E90  H15   H  HCR6  0   0.294   3.9356   2.0288  -0.0254
 E90  H16   H  HCR6  0   0.281   1.6209   2.8216  -0.0738
 E90  HN20  H  HNC2  0   0.424   6.5220  -0.3428  -1.5635
 E90  HN2A  H  HNC2  0   0.420   5.1440  -1.1201  -2.0944

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
 E90  C2   N1    aromatic  1.328  0.020  1.328
 E90  N1   C6    aromatic  1.324  0.020  1.324
 E90  S7   C2    single    1.755  0.020  1.755
 E90  N3   C2    aromatic  1.321  0.020  1.321
 E90  N3   C4    aromatic  1.329  0.020  1.329
 E90  C4   C5    aromatic  1.382  0.020  1.382
 E90  C4   H4    single    0.930  0.020  1.080
 E90  C5   C6    aromatic  1.387  0.020  1.387
 E90  C5   H5    single    0.930  0.020  1.080
 E90  C6   H6    single    0.930  0.020  1.080
 E90  S7   C8    single    1.806  0.020  1.806
 E90  C8   C9    single    1.506  0.020  1.506
 E90  C8   H8    single    0.970  0.020  1.090
 E90  C8   H8A   single    0.970  0.020  1.090
 E90  O10  C9    double    1.210  0.020  1.210
 E90  C9   C11   single    1.490  0.020  1.490
 E90  C11  C16   aromatic  1.396  0.020  1.396
 E90  C11  C12   aromatic  1.392  0.020  1.392
 E90  C12  C13   aromatic  1.387  0.020  1.387
 E90  C12  H12   single    0.930  0.020  1.080
 E90  C13  C14   aromatic  1.384  0.020  1.384
 E90  C13  H13   single    0.930  0.020  1.080
 E90  C15  C14   aromatic  1.390  0.020  1.390
 E90  C14  S17   single    1.776  0.020  1.776
 E90  C16  C15   aromatic  1.381  0.020  1.381
 E90  C15  H15   single    0.930  0.020  1.080
 E90  C16  H16   single    0.930  0.020  1.080
 E90  N20  S17   single    1.648  0.020  1.648
 E90  O19  S17   double    1.456  0.020  1.456
 E90  S17  O18   double    1.455  0.020  1.455
 E90  N20  HN20  single    0.890  0.020  1.040
 E90  N20  HN2A  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
 E90  C6    N1   C2    116.29  3.000
 E90  S7    C2   N3    120.32  3.000
 E90  N3    C2   N1    126.69  3.000
 E90  S7    C2   N1    112.99  3.000
 E90  C4    N3   C2    116.28  3.000
 E90  H4    C4   C5    121.15  3.000
 E90  H4    C4   N3    116.55  3.000
 E90  C5    C4   N3    122.30  3.000
 E90  H5    C5   C6    121.88  3.000
 E90  H5    C5   C4    121.94  3.000
 E90  C6    C5   C4    116.17  3.000
 E90  H6    C6   C5    121.03  3.000
 E90  H6    C6   N1    116.70  3.000
 E90  C5    C6   N1    122.27  3.000
 E90  C8    S7   C2    100.93  3.000
 E90  H8A   C8   H8    107.12  3.000
 E90  H8A   C8   C9    110.20  3.000
 E90  H8    C8   C9    110.48  3.000
 E90  H8A   C8   S7    110.45  3.000
 E90  H8    C8   S7    110.34  3.000
 E90  C9    C8   S7    108.27  3.000
 E90  C11   C9   O10   121.16  3.000
 E90  C11   C9   C8    117.89  3.000
 E90  O10   C9   C8    120.94  3.000
 E90  C16   C11  C12   119.48  3.000
 E90  C12   C11  C9    121.93  3.000
 E90  C16   C11  C9    118.59  3.000
 E90  H12   C12  C13   118.07  3.000
 E90  H12   C12  C11   121.38  3.000
 E90  C13   C12  C11   120.55  3.000
 E90  H13   C13  C14   121.33  3.000
 E90  H13   C13  C12   119.71  3.000
 E90  C14   C13  C12   118.96  3.000
 E90  S17   C14  C15   118.90  3.000
 E90  S17   C14  C13   119.62  3.000
 E90  C15   C14  C13   121.47  3.000
 E90  H15   C15  C16   119.80  3.000
 E90  H15   C15  C14   121.12  3.000
 E90  C16   C15  C14   119.08  3.000
 E90  H16   C16  C15   119.29  3.000
 E90  H16   C16  C11   120.25  3.000
 E90  C15   C16  C11   120.47  3.000
 E90  N20   S17  O19   113.20  3.000
 E90  O19   S17  O18   118.49  3.000
 E90  N20   S17  O18   106.16  3.000
 E90  O18   S17  C14   109.14  3.000
 E90  O19   S17  C14   107.50  3.000
 E90  N20   S17  C14   100.90  3.000
 E90  HN2A  N20  HN20  110.47  3.000
 E90  HN2A  N20  S17   113.00  3.000
 E90  HN20  N20  S17   111.63  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
 E90  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 E90  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 E90  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 E90  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 E90  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 E90  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 E90  CONST_07  C14   C15  C16  C11     0.00   0.0  0
 E90  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 E90  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 E90  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 E90  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 E90  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 E90  CONST_13  S7    C2   N3   C4    180.00   0.0  0
 E90  CONST_14  S7    C2   N1   C6    180.00   0.0  0
 E90  CONST_15  C15   C16  C11  C9    180.00   0.0  0
 E90  CONST_16  C13   C12  C11  C9    180.00   0.0  0
 E90  CONST_17  S17   C14  C13  C12   180.00   0.0  0
 E90  CONST_18  S17   C14  C15  C16   180.00   0.0  0
 E90  CONST_19  H5    C5   C6   N1    180.00   0.0  0
 E90  CONST_20  H6    C6   N1   C2    180.00   0.0  0
 E90  CONST_21  H4    C4   N3   C2    180.00   0.0  0
 E90  CONST_22  H15   C15  C16  C11   180.00   0.0  0
 E90  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 E90  CONST_24  H16   C16  C11  C12   180.00   0.0  0
 E90  CONST_25  H12   C12  C13  C14   180.00   0.0  0
 E90  Var_01    C16   C11  C9   C8    179.88  30.0  2
 E90  Var_02    N20   S17  C14  C13   104.46  30.0  2
 E90  Var_03    C9    C8   S7   C2   -179.50  30.0  3
 E90  Var_04    C11   C9   C8   S7    179.05  30.0  3
 E90  Var_05    HN20  N20  S17  C14   158.45  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
 E90  plan-1  N1   0.020
 E90  plan-1  C2   0.020
 E90  plan-1  N3   0.020
 E90  plan-1  C4   0.020
 E90  plan-1  C5   0.020
 E90  plan-1  C6   0.020
 E90  plan-1  S7   0.020
 E90  plan-1  H4   0.020
 E90  plan-1  H5   0.020
 E90  plan-1  H6   0.020
 E90  plan-2  C9   0.020
 E90  plan-2  C11  0.020
 E90  plan-2  C12  0.020
 E90  plan-2  C13  0.020
 E90  plan-2  C14  0.020
 E90  plan-2  C15  0.020
 E90  plan-2  C16  0.020
 E90  plan-2  S17  0.020
 E90  plan-2  H12  0.020
 E90  plan-2  H13  0.020
 E90  plan-2  H15  0.020
 E90  plan-2  H16  0.020
 E90  plan-3  C8   0.020
 E90  plan-3  C9   0.020
 E90  plan-3  O10  0.020
 E90  plan-3  C11  0.020

