# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:25:09 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1H-benzimidazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1[nH]c2ccccc2n1
#
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
 EVE  EVE  1H-benzimidazole-2-sulfonamide  ligand  20  13  .  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_EVE
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
 EVE  N    N  NC2   0  -0.882   2.6857   0.3474  -1.4720
 EVE  S    S  S     0   1.369   2.2849  -0.1243   0.0420
 EVE  N1   N  NR15  0  -0.670  -0.2460  -1.1506   0.0793
 EVE  O1   O  OS    0  -0.644   2.7685   0.9024   0.9437
 EVE  C2   C  CR5   0   0.192   0.5162  -0.0381  -0.0113
 EVE  N2   N  N     0  -0.416  -0.1520   1.0684  -0.1080
 EVE  O2   O  OS    0  -0.645   2.5832  -1.5218   0.3074
 EVE  C4   C  CR16  0  -0.296  -2.7577  -1.4082   0.0936
 EVE  C5   C  CR16  0  -0.269  -3.8986  -0.6350   0.0252
 EVE  C6   C  CR16  0  -0.266  -3.8392   0.7661  -0.0959
 EVE  C7   C  CR16  0  -0.319  -2.6346   1.4354  -0.1494
 EVE  C8   C  CR56  0   0.140  -1.4658   0.6725  -0.0802
 EVE  C9   C  CR56  0   0.349  -1.5442  -0.7267   0.0381
 EVE  HN   H  HNC2  0   0.430   3.5791   0.8272  -1.5087
 EVE  HNA  H  HNC2  0   0.427   2.6242  -0.3913  -2.1641
 EVE  H4   H  HCR6  0   0.276  -2.8059  -2.4847   0.1854
 EVE  H5   H  HCR6  0   0.264  -4.8662  -1.1176   0.0659
 EVE  H6   H  HCR6  0   0.261  -4.7628   1.3270  -0.1488
 EVE  H7   H  HCR6  0   0.265  -2.5899   2.5125  -0.2408
 EVE  HN1  H  HNR5  0   0.434   0.0822  -2.1010   0.1700

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
 EVE  N   S    single    1.636  0.020  1.636
 EVE  N   HN   single    0.890  0.020  1.040
 EVE  N   HNA  single    0.890  0.020  1.040
 EVE  C2  S    single    1.772  0.020  1.772
 EVE  O2  S    double    1.453  0.020  1.453
 EVE  S   O1   double    1.449  0.020  1.449
 EVE  C9  N1   aromatic  1.366  0.020  1.366
 EVE  N1  C2   aromatic  1.352  0.020  1.352
 EVE  N2  C2   aromatic  1.296  0.020  1.296
 EVE  C8  N2   aromatic  1.372  0.020  1.372
 EVE  C5  C4   aromatic  1.380  0.020  1.380
 EVE  C4  C9   aromatic  1.393  0.020  1.393
 EVE  C4  H4   single    0.930  0.020  1.080
 EVE  C5  C6   aromatic  1.408  0.020  1.408
 EVE  C5  H5   single    0.930  0.020  1.080
 EVE  C6  C7   aromatic  1.379  0.020  1.379
 EVE  C6  H6   single    0.930  0.020  1.080
 EVE  C7  C8   aromatic  1.398  0.020  1.398
 EVE  C7  H7   single    0.930  0.020  1.080
 EVE  C9  C8   aromatic  1.406  0.020  1.406
 EVE  N1  HN1  single    0.860  0.020  1.020

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
 EVE  HNA  N   HN  111.91  3.000
 EVE  HNA  N   S   114.00  3.000
 EVE  HN   N   S   112.68  3.000
 EVE  O2   S   C2  104.91  3.000
 EVE  O2   S   O1  119.93  3.000
 EVE  C2   S   O1  108.50  3.000
 EVE  O1   S   N   106.85  3.000
 EVE  O2   S   N   113.33  3.000
 EVE  C2   S   N   101.70  3.000
 EVE  HN1  N1  C9  127.13  3.000
 EVE  HN1  N1  C2  126.70  3.000
 EVE  C9   N1  C2  106.17  3.000
 EVE  N2   C2  N1  114.64  3.000
 EVE  N2   C2  S   123.95  3.000
 EVE  N1   C2  S   121.39  3.000
 EVE  C8   N2  C2  104.22  3.000
 EVE  H4   C4  C9  121.96  3.000
 EVE  H4   C4  C5  121.67  3.000
 EVE  C9   C4  C5  116.37  3.000
 EVE  H5   C5  C6  119.01  3.000
 EVE  H5   C5  C4  119.19  3.000
 EVE  C6   C5  C4  121.81  3.000
 EVE  H6   C6  C7  119.49  3.000
 EVE  H6   C6  C5  118.96  3.000
 EVE  C7   C6  C5  121.56  3.000
 EVE  H7   C7  C8  120.87  3.000
 EVE  H7   C7  C6  121.51  3.000
 EVE  C8   C7  C6  117.62  3.000
 EVE  C9   C8  C7  120.04  3.000
 EVE  C9   C8  N2  110.01  3.000
 EVE  C7   C8  N2  129.95  3.000
 EVE  C8   C9  C4  122.60  3.000
 EVE  C8   C9  N1  104.96  3.000
 EVE  C4   C9  N1  132.44  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
 EVE  CONST_01  C5   C4  C9  N1  180.00   0.0  0
 EVE  CONST_02  N2   C8  C9  N1    0.00   0.0  0
 EVE  CONST_03  C7   C8  C9  N1  180.00   0.0  0
 EVE  CONST_04  C8   N2  C2  N1    0.00   0.0  0
 EVE  CONST_05  C4   C9  N1  C2  180.00   0.0  0
 EVE  CONST_06  C8   C9  N1  C2    0.00   0.0  0
 EVE  CONST_07  C7   C8  N2  C2  180.00   0.0  0
 EVE  CONST_08  C9   C8  N2  C2    0.00   0.0  0
 EVE  CONST_09  C9   N1  C2  N2    0.00   0.0  0
 EVE  CONST_10  C6   C7  C8  N2  180.00   0.0  0
 EVE  CONST_11  C4   C9  C8  N2  180.00   0.0  0
 EVE  CONST_12  C7   C6  C5  C4    0.00   0.0  0
 EVE  CONST_13  C7   C8  C9  C4    0.00   0.0  0
 EVE  CONST_14  C8   C9  C4  C5    0.00   0.0  0
 EVE  CONST_15  C8   C7  C6  C5    0.00   0.0  0
 EVE  CONST_16  C9   C4  C5  C6    0.00   0.0  0
 EVE  CONST_17  C9   C8  C7  C6    0.00   0.0  0
 EVE  CONST_18  C9   N1  C2  S   180.00   0.0  0
 EVE  CONST_19  C8   N2  C2  S   180.00   0.0  0
 EVE  CONST_20  H4   C4  C9  N1    0.00   0.0  0
 EVE  CONST_21  HN1  N1  C2  N2  180.00   0.0  0
 EVE  CONST_22  H7   C7  C8  N2    0.00   0.0  0
 EVE  CONST_23  H6   C6  C5  C4  180.00   0.0  0
 EVE  CONST_24  H5   C5  C6  C7  180.00   0.0  0
 EVE  Var_01    N1   C2  S   N   113.40  30.0  2
 EVE  Var_02    HN   N   S   C2  149.27  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
 EVE  plan-1  S    0.020
 EVE  plan-1  N1   0.020
 EVE  plan-1  C2   0.020
 EVE  plan-1  N2   0.020
 EVE  plan-1  C4   0.020
 EVE  plan-1  C5   0.020
 EVE  plan-1  C6   0.020
 EVE  plan-1  C7   0.020
 EVE  plan-1  C8   0.020
 EVE  plan-1  C9   0.020
 EVE  plan-1  H4   0.020
 EVE  plan-1  H5   0.020
 EVE  plan-1  H6   0.020
 EVE  plan-1  H7   0.020
 EVE  plan-1  HN1  0.020

