# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:17:36 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(c1)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
 E1G  E1G  3-[(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_E1G
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
 E1G  O19  O  OS    0  -0.661  -5.7050  -0.4402  -0.9479
 E1G  S17  S  S     0   1.366  -4.8424   0.3678  -0.0995
 E1G  O18  O  OS    0  -0.645  -4.6468   1.7703  -0.4366
 E1G  N20  N  NC2   0  -0.886  -5.3819   0.1418   1.4423
 E1G  C4   C  CR6   0  -0.187  -3.2426  -0.3936  -0.0099
 E1G  C5   C  CR16  0  -0.208  -3.1684  -1.7809   0.0650
 E1G  C6   C  CR16  0  -0.228  -1.9246  -2.3833   0.1156
 E1G  C1   C  CR16  0  -0.271  -0.7729  -1.6083   0.0908
 E1G  C3   C  CR16  0  -0.253  -2.1074   0.3911  -0.0363
 E1G  C2   C  CR6   0   0.016  -0.8542  -0.2207   0.0158
 E1G  C7   C  C     0   0.398   0.3545   0.6458  -0.0149
 E1G  O13  O  O     0  -0.374   0.2628   1.8513  -0.0647
 E1G  C8   C  CH2   0  -0.711   1.7010  -0.0283   0.0170
 E1G  S9   S  S2    0   0.090   2.9766   1.2499  -0.0223
 E1G  C10  C  CR6   0   0.246   4.4304   0.2680  -0.0056
 E1G  N12  N  N     0  -0.402   4.3447  -1.0503   0.0273
 E1G  C15  C  CR16  0  -0.005   5.4962  -1.7147   0.0361
 E1G  C16  C  CR16  0  -0.358   6.7201  -1.0729   0.0129
 E1G  C14  C  CR16  0  -0.019   6.6832   0.3133  -0.0209
 E1G  N11  N  N     0  -0.411   5.5450   0.9901  -0.0304
 E1G  H1   H  HNC2  0   0.423  -6.3946   0.2017   1.4960
 E1G  H2   H  HNC2  0   0.418  -4.9548   0.7767   2.1091
 E1G  H3   H  HCR6  0   0.297  -4.0634  -2.3883   0.0831
 E1G  H4   H  HCR6  0   0.286  -1.8488  -3.4599   0.1723
 E1G  H5   H  HCR6  0   0.284   0.1854  -2.1090   0.1318
 E1G  H6   H  HCR6  0   0.291  -2.1807   1.4684  -0.0966
 E1G  H7   H  HCH2  0   0.322   1.7983  -0.6376   0.9176
 E1G  H8   H  HCH2  0   0.323   1.8075  -0.7000  -0.8371
 E1G  H9   H  HCR6  0   0.286   5.4307  -2.7961   0.0630
 E1G  H10  H  HCR6  0   0.287   7.6512  -1.6191   0.0215
 E1G  H11  H  HCR6  0   0.286   7.5962   0.8971  -0.0414

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
 E1G  N20  S17  single    1.649  0.020  1.649
 E1G  O19  S17  double    1.455  0.020  1.455
 E1G  S17  O18  double    1.456  0.020  1.456
 E1G  S17  C4   single    1.774  0.020  1.774
 E1G  C4   C5   aromatic  1.391  0.020  1.391
 E1G  C4   C3   aromatic  1.380  0.020  1.380
 E1G  C5   C6   aromatic  1.383  0.020  1.383
 E1G  C3   C2   aromatic  1.396  0.020  1.396
 E1G  C6   C1   aromatic  1.388  0.020  1.388
 E1G  C2   C1   aromatic  1.392  0.020  1.392
 E1G  C2   C7   single    1.487  0.020  1.487
 E1G  O13  C7   double    1.210  0.020  1.210
 E1G  C7   C8   single    1.506  0.020  1.506
 E1G  C8   S9   single    1.806  0.020  1.806
 E1G  S9   C10  single    1.754  0.020  1.754
 E1G  C10  N11  aromatic  1.328  0.020  1.328
 E1G  C10  N12  aromatic  1.322  0.020  1.322
 E1G  N11  C14  aromatic  1.324  0.020  1.324
 E1G  N12  C15  aromatic  1.329  0.020  1.329
 E1G  C14  C16  aromatic  1.387  0.020  1.387
 E1G  C15  C16  aromatic  1.382  0.020  1.382
 E1G  N20  H1   single    0.890  0.020  1.040
 E1G  N20  H2   single    0.890  0.020  1.040
 E1G  C5   H3   single    0.930  0.020  1.080
 E1G  C6   H4   single    0.930  0.020  1.080
 E1G  C1   H5   single    0.930  0.020  1.080
 E1G  C3   H6   single    0.930  0.020  1.080
 E1G  C8   H7   single    0.970  0.020  1.090
 E1G  C8   H8   single    0.970  0.020  1.090
 E1G  C15  H9   single    0.930  0.020  1.080
 E1G  C16  H10  single    0.930  0.020  1.080
 E1G  C14  H11  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
 E1G  C4   S17  N20  100.89  3.000
 E1G  C4   S17  O18  107.70  3.000
 E1G  N20  S17  O18  113.11  3.000
 E1G  C4   S17  O19  109.02  3.000
 E1G  O18  S17  O19  118.67  3.000
 E1G  N20  S17  O19  105.97  3.000
 E1G  H2   N20  H1   110.36  3.000
 E1G  H2   N20  S17  113.00  3.000
 E1G  H1   N20  S17  111.56  3.000
 E1G  C3   C4   C5   121.60  3.000
 E1G  C3   C4   S17  119.79  3.000
 E1G  C5   C4   S17  118.60  3.000
 E1G  H3   C5   C6   119.93  3.000
 E1G  H3   C5   C4   121.10  3.000
 E1G  C6   C5   C4   118.96  3.000
 E1G  H4   C6   C1   119.92  3.000
 E1G  H4   C6   C5   119.93  3.000
 E1G  C1   C6   C5   120.15  3.000
 E1G  H5   C1   C2   120.99  3.000
 E1G  H5   C1   C6   118.41  3.000
 E1G  C2   C1   C6   120.59  3.000
 E1G  H6   C3   C2   119.97  3.000
 E1G  H6   C3   C4   120.77  3.000
 E1G  C2   C3   C4   119.25  3.000
 E1G  C7   C2   C3   118.27  3.000
 E1G  C7   C2   C1   122.30  3.000
 E1G  C3   C2   C1   119.43  3.000
 E1G  C8   C7   O13  120.96  3.000
 E1G  C8   C7   C2   117.73  3.000
 E1G  O13  C7   C2   121.31  3.000
 E1G  H8   C8   H7   107.06  3.000
 E1G  H8   C8   S9   110.46  3.000
 E1G  H7   C8   S9   110.48  3.000
 E1G  H8   C8   C7   110.24  3.000
 E1G  H7   C8   C7   110.30  3.000
 E1G  S9   C8   C7   108.31  3.000
 E1G  C10  S9   C8   100.89  3.000
 E1G  N11  C10  N12  126.66  3.000
 E1G  N12  C10  S9   120.32  3.000
 E1G  N11  C10  S9   113.01  3.000
 E1G  C15  N12  C10  116.27  3.000
 E1G  H9   C15  C16  121.16  3.000
 E1G  H9   C15  N12  116.52  3.000
 E1G  C16  C15  N12  122.33  3.000
 E1G  H10  C16  C14  121.93  3.000
 E1G  H10  C16  C15  121.91  3.000
 E1G  C14  C16  C15  116.16  3.000
 E1G  H11  C14  N11  116.65  3.000
 E1G  H11  C14  C16  121.08  3.000
 E1G  N11  C14  C16  122.27  3.000
 E1G  C14  N11  C10  116.31  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
 E1G  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 E1G  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 E1G  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 E1G  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 E1G  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 E1G  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 E1G  CONST_07  C16  C14  N11  C10     0.00   0.0  0
 E1G  CONST_08  C16  C15  N12  C10     0.00   0.0  0
 E1G  CONST_09  C14  N11  C10  N12     0.00   0.0  0
 E1G  CONST_10  C14  C16  C15  N12     0.00   0.0  0
 E1G  CONST_11  N11  C10  N12  C15     0.00   0.0  0
 E1G  CONST_12  N11  C14  C16  C15     0.00   0.0  0
 E1G  CONST_13  C6   C5   C4   S17   180.00   0.0  0
 E1G  CONST_14  C2   C3   C4   S17   180.00   0.0  0
 E1G  CONST_15  C7   C2   C3   C4    180.00   0.0  0
 E1G  CONST_16  C7   C2   C1   C6    180.00   0.0  0
 E1G  CONST_17  C14  N11  C10  S9    180.00   0.0  0
 E1G  CONST_18  C15  N12  C10  S9    180.00   0.0  0
 E1G  CONST_19  H4   C6   C5   C4    180.00   0.0  0
 E1G  CONST_20  H6   C3   C4   C5    180.00   0.0  0
 E1G  CONST_21  H5   C1   C6   C5    180.00   0.0  0
 E1G  CONST_22  H3   C5   C6   C1    180.00   0.0  0
 E1G  CONST_23  H11  C14  N11  C10   180.00   0.0  0
 E1G  CONST_24  H9   C15  N12  C10   180.00   0.0  0
 E1G  CONST_25  H10  C16  C15  N12   180.00   0.0  0
 E1G  Var_01    C5   C4   S17  O19   -38.81  30.0  2
 E1G  Var_02    O13  C7   C2   C1   -179.13  30.0  2
 E1G  Var_03    N11  C10  S9   C8    179.98  30.0  2
 E1G  Var_04    S9   C8   C7   C2   -179.74  30.0  3
 E1G  Var_05    H1   N20  S17  C4   -158.92  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
 E1G  plan-1  S17  0.020
 E1G  plan-1  C4   0.020
 E1G  plan-1  C5   0.020
 E1G  plan-1  C6   0.020
 E1G  plan-1  C1   0.020
 E1G  plan-1  C3   0.020
 E1G  plan-1  C2   0.020
 E1G  plan-1  C7   0.020
 E1G  plan-1  H3   0.020
 E1G  plan-1  H4   0.020
 E1G  plan-1  H5   0.020
 E1G  plan-1  H6   0.020
 E1G  plan-2  S9   0.020
 E1G  plan-2  C10  0.020
 E1G  plan-2  N12  0.020
 E1G  plan-2  C15  0.020
 E1G  plan-2  C16  0.020
 E1G  plan-2  C14  0.020
 E1G  plan-2  N11  0.020
 E1G  plan-2  H9   0.020
 E1G  plan-2  H10  0.020
 E1G  plan-2  H11  0.020
 E1G  plan-3  C2   0.020
 E1G  plan-3  C7   0.020
 E1G  plan-3  O13  0.020
 E1G  plan-3  C8   0.020

