# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:31:48 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)Nc2ccccc12
#
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
 0W8  0W8  1-ethyl-1,3-dihydro-2H-benzimidazol-2-one  ligand  22  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0W8
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
 0W8  O   O  O     0  -0.505  -2.4666  -1.5884  -0.1182
 0W8  C8  C  CR5   0   0.644  -1.3426  -1.1179  -0.0973
 0W8  N   N  NR5   0  -0.573  -0.9991   0.2016  -0.2819
 0W8  C1  C  CH2   0  -0.323  -1.9593   1.2702  -0.4497
 0W8  C   C  CH3   0  -0.662  -2.3755   1.8967   0.8708
 0W8  N1  N  NR15  0  -0.747  -0.1629  -1.7859   0.1095
 0W8  C7  C  CR56  0   0.320   0.9036  -0.9156   0.0762
 0W8  C2  C  CR56  0   0.331   0.3674   0.3548  -0.1639
 0W8  C6  C  CR16  0  -0.310   2.2627  -1.1076   0.2277
 0W8  C5  C  CR16  0  -0.279   3.0829   0.0151   0.1339
 0W8  C4  C  CR16  0  -0.273   2.5511   1.2792  -0.1023
 0W8  C3  C  CR16  0  -0.321   1.1791   1.4699  -0.2542
 0W8  H3  H  HCH2  0   0.260  -1.5154   2.0181  -1.1081
 0W8  H4  H  HCH2  0   0.265  -2.8247   0.8659  -0.9729
 0W8  H2  H  HCH3  0   0.235  -2.8626   1.1657   1.5159
 0W8  H   H  HCH3  0   0.232  -1.5178   2.3066   1.4045
 0W8  H1  H  HCH3  0   0.240  -3.0785   2.7098   0.6916
 0W8  H9  H  HNR5  0   0.418  -0.1119  -2.7812   0.2558
 0W8  H5  H  HCR6  0   0.268   2.6752  -2.0904   0.4133
 0W8  H6  H  HCR6  0   0.256   4.1525  -0.1017   0.2458
 0W8  H7  H  HCR6  0   0.256   3.2133   2.1320  -0.1690
 0W8  H8  H  HCR6  0   0.269   0.7727   2.4555  -0.4397

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
 0W8  N1  C7  single    1.377  0.020  1.377
 0W8  N1  C8  single    1.371  0.020  1.371
 0W8  C6  C7  aromatic  1.381  0.020  1.381
 0W8  C6  C5  aromatic  1.394  0.020  1.394
 0W8  O   C8  double    1.219  0.020  1.219
 0W8  C7  C2  aromatic  1.400  0.020  1.400
 0W8  C8  N   single    1.376  0.020  1.376
 0W8  C5  C4  aromatic  1.392  0.020  1.392
 0W8  C2  N   single    1.380  0.020  1.380
 0W8  C2  C3  aromatic  1.382  0.020  1.382
 0W8  N   C1  single    1.446  0.020  1.446
 0W8  C4  C3  aromatic  1.393  0.020  1.393
 0W8  C1  C   single    1.520  0.020  1.520
 0W8  C1  H3  single    0.970  0.020  1.090
 0W8  C1  H4  single    0.970  0.020  1.090
 0W8  C   H2  single    0.970  0.020  1.090
 0W8  C   H   single    0.970  0.020  1.090
 0W8  C   H1  single    0.970  0.020  1.090
 0W8  N1  H9  single    0.860  0.020  1.020
 0W8  C6  H5  single    0.930  0.020  1.080
 0W8  C5  H6  single    0.930  0.020  1.080
 0W8  C4  H7  single    0.930  0.020  1.080
 0W8  C3  H8  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
 0W8  N1  C8  N   105.82  3.000
 0W8  N   C8  O   126.74  3.000
 0W8  N1  C8  O   127.44  3.000
 0W8  C2  N   C1  125.81  3.000
 0W8  C1  N   C8  123.95  3.000
 0W8  C2  N   C8  110.01  3.000
 0W8  H4  C1  H3  106.74  3.000
 0W8  H4  C1  C   110.66  3.000
 0W8  H3  C1  C   110.69  3.000
 0W8  H4  C1  N   108.00  3.000
 0W8  H3  C1  N   107.85  3.000
 0W8  C   C1  N   112.68  3.000
 0W8  H1  C   H   107.91  3.000
 0W8  H1  C   H2  108.02  3.000
 0W8  H   C   H2  108.30  3.000
 0W8  H1  C   C1  109.96  3.000
 0W8  H   C   C1  111.40  3.000
 0W8  H2  C   C1  111.12  3.000
 0W8  H9  N1  C7  126.08  3.000
 0W8  H9  N1  C8  123.14  3.000
 0W8  C7  N1  C8  110.78  3.000
 0W8  C6  C7  C2  121.47  3.000
 0W8  C2  C7  N1  106.33  3.000
 0W8  C6  C7  N1  132.20  3.000
 0W8  C3  C2  C7  121.23  3.000
 0W8  C3  C2  N   131.72  3.000
 0W8  C7  C2  N   107.05  3.000
 0W8  H5  C6  C5  121.26  3.000
 0W8  H5  C6  C7  121.36  3.000
 0W8  C5  C6  C7  117.38  3.000
 0W8  H6  C5  C4  119.57  3.000
 0W8  H6  C5  C6  119.21  3.000
 0W8  C4  C5  C6  121.22  3.000
 0W8  H7  C4  C3  119.21  3.000
 0W8  H7  C4  C5  119.52  3.000
 0W8  C3  C4  C5  121.27  3.000
 0W8  H8  C3  C4  120.87  3.000
 0W8  H8  C3  C2  121.70  3.000
 0W8  C4  C3  C2  117.43  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
 0W8  CONST_01  C4  C5  C6  C7    0.00   0.0  0
 0W8  CONST_02  C4  C3  C2  C7    0.00   0.0  0
 0W8  CONST_03  C5  C6  C7  C2    0.00   0.0  0
 0W8  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 0W8  CONST_05  C3  C2  C7  C6    0.00   0.0  0
 0W8  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 0W8  CONST_07  C2  C7  N1  C8    0.00   0.0  0
 0W8  CONST_08  C7  C2  N   C8    0.00   0.0  0
 0W8  CONST_09  C7  N1  C8  N     0.00   0.0  0
 0W8  CONST_10  N1  C7  C2  N     0.00   0.0  0
 0W8  CONST_11  C2  N   C8  N1    0.00   0.0  0
 0W8  CONST_12  C7  N1  C8  O   180.00   0.0  0
 0W8  CONST_13  C2  N   C8  O   180.00   0.0  0
 0W8  CONST_14  N1  C8  N   C1  180.00   0.0  0
 0W8  CONST_15  C7  C2  N   C1  180.00   0.0  0
 0W8  CONST_16  H8  C3  C2  N     0.00   0.0  0
 0W8  CONST_17  H5  C6  C7  N1    0.00   0.0  0
 0W8  CONST_18  H6  C5  C6  C7  180.00   0.0  0
 0W8  CONST_19  H7  C4  C3  C2  180.00   0.0  0
 0W8  CONST_20  H9  N1  C8  N   180.00   0.0  0
 0W8  CONST_21  C1  N   C8  O     0.00   0.0  0
 0W8  Var_01    C   C1  N   C8   89.63  30.0  3
 0W8  Var_02    H2  C   C1  N   -61.82  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
 0W8  plan-1  O   0.020
 0W8  plan-1  C8  0.020
 0W8  plan-1  N   0.020
 0W8  plan-1  C1  0.020
 0W8  plan-1  N1  0.020
 0W8  plan-1  C7  0.020
 0W8  plan-1  C2  0.020
 0W8  plan-1  C6  0.020
 0W8  plan-1  C5  0.020
 0W8  plan-1  C4  0.020
 0W8  plan-1  C3  0.020
 0W8  plan-1  H9  0.020
 0W8  plan-1  H5  0.020
 0W8  plan-1  H6  0.020
 0W8  plan-1  H7  0.020
 0W8  plan-1  H8  0.020

