# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:25:51 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CN(Cc2ccccc2)c3ccccc3N1
#
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
 S0I  S0I  4-benzyl-3,4-dihydroquinoxalin-2(1H)-one  ligand  32  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S0I
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
 S0I  C18  C  CR16  0  -0.268   4.8164  -0.5825  -0.1897
 S0I  C16  C  CR16  0  -0.242   4.3718   0.4319   0.6449
 S0I  C17  C  CR16  0  -0.242   3.9062  -1.5037  -0.6984
 S0I  C15  C  CR16  0  -0.262  -4.2177  -1.2546   0.3191
 S0I  C11  C  CR16  0  -0.271  -3.2641  -2.2593   0.2064
 S0I  C12  C  CR16  0  -0.308   3.0228   0.5233   0.9705
 S0I  C13  C  CR16  0  -0.281   2.5623  -1.4082  -0.3722
 S0I  C10  C  CR16  0  -0.333  -3.8459   0.0766   0.2118
 S0I  C6   C  CR16  0  -0.308  -1.9376  -1.9259  -0.0264
 S0I  C7   C  CR6   0   0.090   2.1078  -0.3961   0.4716
 S0I  C5   C  CR6   0   0.355  -2.5106   0.4090   0.0070
 S0I  C2   C  CR6   0   0.256  -1.5483  -0.5963  -0.1244
 S0I  C8   C  C     0   0.480  -0.8993   2.1416  -0.5454
 S0I  C4   C  CH2   0  -0.462  -0.0761   0.9932  -1.0989
 S0I  C3   C  CH2   0  -0.357   0.6508  -0.3125   0.8400
 S0I  N9   N  NH1   0  -0.726  -2.0972   1.7388  -0.0378
 S0I  N1   N  NT    0  -0.493  -0.2026  -0.2357  -0.3433
 S0I  H1   H  HCR6  0   0.256   5.8652  -0.6560  -0.4470
 S0I  H2   H  HCR6  0   0.255   5.0711   1.1575   1.0401
 S0I  H3   H  HCR6  0   0.255   4.2473  -2.2980  -1.3500
 S0I  H4   H  HCR6  0   0.259  -5.2566  -1.5054   0.4879
 S0I  H5   H  HCR6  0   0.255  -3.5537  -3.2986   0.2851
 S0I  H6   H  HCR6  0   0.250   2.6795   1.3232   1.6166
 S0I  H7   H  HCR6  0   0.247   1.8573  -2.1234  -0.7787
 S0I  H8   H  HCR6  0   0.269  -4.5878   0.8609   0.3014
 S0I  H9   H  HCR6  0   0.258  -1.1880  -2.7004  -0.1342
 S0I  H10  H  HCH2  0   0.290  -0.4018   0.8196  -2.1311
 S0I  H11  H  HCH2  0   0.281   0.9691   1.2957  -1.1457
 S0I  H12  H  HCH2  0   0.272   0.3659  -1.2107   1.3907
 S0I  H13  H  HCH2  0   0.241   0.4927   0.5329   1.5255
 S0I  H14  H  HNH1  0   0.405  -2.7447   2.4550   0.2615
 S0I  O14  O  O     0  -0.419  -0.5553   3.3035  -0.5793

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
 S0I  C16  C12  aromatic  1.391  0.020  1.391
 S0I  C16  C18  aromatic  1.387  0.020  1.387
 S0I  C12  C7   aromatic  1.390  0.020  1.390
 S0I  C18  C17  aromatic  1.391  0.020  1.391
 S0I  C7   C3   single    1.505  0.020  1.505
 S0I  C7   C13  aromatic  1.394  0.020  1.394
 S0I  C3   N1   single    1.461  0.020  1.461
 S0I  C17  C13  aromatic  1.386  0.020  1.386
 S0I  N1   C4   single    1.448  0.020  1.448
 S0I  N1   C2   single    1.410  0.020  1.410
 S0I  C4   C8   single    1.518  0.020  1.518
 S0I  C2   C6   aromatic  1.389  0.020  1.389
 S0I  C2   C5   aromatic  1.398  0.020  1.398
 S0I  C6   C11  aromatic  1.387  0.020  1.387
 S0I  C8   O14  double    1.212  0.020  1.212
 S0I  C8   N9   single    1.362  0.020  1.362
 S0I  N9   C5   single    1.393  0.020  1.393
 S0I  C5   C10  aromatic  1.391  0.020  1.391
 S0I  C11  C15  aromatic  1.390  0.020  1.390
 S0I  C10  C15  aromatic  1.386  0.020  1.386
 S0I  C18  H1   single    0.930  0.020  1.080
 S0I  C16  H2   single    0.930  0.020  1.080
 S0I  C17  H3   single    0.930  0.020  1.080
 S0I  C15  H4   single    0.930  0.020  1.080
 S0I  C11  H5   single    0.930  0.020  1.080
 S0I  C12  H6   single    0.930  0.020  1.080
 S0I  C13  H7   single    0.930  0.020  1.080
 S0I  C10  H8   single    0.930  0.020  1.080
 S0I  C6   H9   single    0.930  0.020  1.080
 S0I  C4   H10  single    0.970  0.020  1.090
 S0I  C4   H11  single    0.970  0.020  1.090
 S0I  C3   H12  single    0.970  0.020  1.090
 S0I  C3   H13  single    0.970  0.020  1.090
 S0I  N9   H14  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
 S0I  H1   C18  C17  120.13  3.000
 S0I  H1   C18  C16  120.22  3.000
 S0I  C17  C18  C16  119.64  3.000
 S0I  H2   C16  C12  119.80  3.000
 S0I  H2   C16  C18  120.20  3.000
 S0I  C12  C16  C18  120.00  3.000
 S0I  H3   C17  C13  119.84  3.000
 S0I  H3   C17  C18  119.99  3.000
 S0I  C13  C17  C18  120.17  3.000
 S0I  H4   C15  C10  119.48  3.000
 S0I  H4   C15  C11  120.26  3.000
 S0I  C10  C15  C11  120.26  3.000
 S0I  H5   C11  C6   119.94  3.000
 S0I  H5   C11  C15  120.33  3.000
 S0I  C6   C11  C15  119.73  3.000
 S0I  H6   C12  C7   119.58  3.000
 S0I  H6   C12  C16  119.69  3.000
 S0I  C7   C12  C16  120.73  3.000
 S0I  H7   C13  C7   119.62  3.000
 S0I  H7   C13  C17  119.81  3.000
 S0I  C7   C13  C17  120.57  3.000
 S0I  H8   C10  C5   119.77  3.000
 S0I  H8   C10  C15  120.34  3.000
 S0I  C5   C10  C15  119.88  3.000
 S0I  H9   C6   C2   118.91  3.000
 S0I  H9   C6   C11  120.43  3.000
 S0I  C2   C6   C11  120.65  3.000
 S0I  C3   C7   C13  120.27  3.000
 S0I  C13  C7   C12  118.88  3.000
 S0I  C3   C7   C12  120.84  3.000
 S0I  N9   C5   C2   118.63  3.000
 S0I  N9   C5   C10  121.17  3.000
 S0I  C2   C5   C10  120.18  3.000
 S0I  N1   C2   C5   119.18  3.000
 S0I  C5   C2   C6   119.27  3.000
 S0I  N1   C2   C6   121.55  3.000
 S0I  O14  C8   N9   122.92  3.000
 S0I  N9   C8   C4   112.91  3.000
 S0I  O14  C8   C4   124.14  3.000
 S0I  H11  C4   H10  106.77  3.000
 S0I  H11  C4   N1   109.99  3.000
 S0I  H10  C4   N1   109.33  3.000
 S0I  H11  C4   C8   109.03  3.000
 S0I  H10  C4   C8   107.59  3.000
 S0I  N1   C4   C8   113.85  3.000
 S0I  H13  C3   H12  106.30  3.000
 S0I  H13  C3   N1   112.36  3.000
 S0I  H12  C3   N1   107.43  3.000
 S0I  H13  C3   C7   109.53  3.000
 S0I  H12  C3   C7   109.30  3.000
 S0I  N1   C3   C7   111.72  3.000
 S0I  H14  N9   C8   117.66  3.000
 S0I  H14  N9   C5   118.47  3.000
 S0I  C8   N9   C5   123.73  3.000
 S0I  C3   N1   C4   114.60  3.000
 S0I  C4   N1   C2   112.42  3.000
 S0I  C3   N1   C2   114.73  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
 S0I  CONST_01  C7   C12  C16  C18     0.00   0.0  0
 S0I  CONST_02  C7   C13  C17  C18     0.00   0.0  0
 S0I  CONST_03  C13  C7   C12  C16     0.00   0.0  0
 S0I  CONST_04  C13  C17  C18  C16     0.00   0.0  0
 S0I  CONST_05  C12  C16  C18  C17     0.00   0.0  0
 S0I  CONST_06  C12  C7   C13  C17     0.00   0.0  0
 S0I  CONST_07  C2   C6   C11  C15     0.00   0.0  0
 S0I  CONST_08  C2   C5   C10  C15     0.00   0.0  0
 S0I  CONST_09  C5   C2   C6   C11     0.00   0.0  0
 S0I  CONST_10  C5   C10  C15  C11     0.00   0.0  0
 S0I  CONST_11  C6   C2   C5   C10     0.00   0.0  0
 S0I  CONST_12  C6   C11  C15  C10     0.00   0.0  0
 S0I  CONST_13  C4   C8   N9   C5      0.00   0.0  0
 S0I  CONST_14  C3   C7   C12  C16   180.00   0.0  0
 S0I  CONST_15  C3   C7   C13  C17   180.00   0.0  0
 S0I  CONST_16  O14  C8   N9   C5    180.00   0.0  0
 S0I  CONST_17  H6   C12  C16  C18   180.00   0.0  0
 S0I  CONST_18  H7   C13  C17  C18   180.00   0.0  0
 S0I  CONST_19  H3   C17  C18  C16   180.00   0.0  0
 S0I  CONST_20  H2   C16  C18  C17   180.00   0.0  0
 S0I  CONST_21  H9   C6   C11  C15   180.00   0.0  0
 S0I  CONST_22  H8   C10  C15  C11   180.00   0.0  0
 S0I  CONST_23  H1   C18  C16  C12   180.00   0.0  0
 S0I  CONST_24  H5   C11  C15  C10   180.00   0.0  0
 S0I  CONST_25  H4   C15  C11  C6    180.00   0.0  0
 S0I  CONST_26  H14  N9   C8   C4    180.00   0.0  0
 S0I  Var_01    C8   N9   C5   C10  -163.51  30.0  1
 S0I  Var_02    C4   N1   C2   C6    148.84  30.0  1
 S0I  Var_03    C8   C4   N1   C2     50.75  30.0  1
 S0I  Var_04    N1   C4   C8   N9    -36.21  30.0  1
 S0I  Var_05    N1   C3   C7   C12   124.41  30.0  2

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
 S0I  plan-1  C18  0.020
 S0I  plan-1  C16  0.020
 S0I  plan-1  C17  0.020
 S0I  plan-1  C12  0.020
 S0I  plan-1  C13  0.020
 S0I  plan-1  C7   0.020
 S0I  plan-1  C3   0.020
 S0I  plan-1  H1   0.020
 S0I  plan-1  H2   0.020
 S0I  plan-1  H3   0.020
 S0I  plan-1  H6   0.020
 S0I  plan-1  H7   0.020
 S0I  plan-2  C15  0.020
 S0I  plan-2  C11  0.020
 S0I  plan-2  C10  0.020
 S0I  plan-2  C6   0.020
 S0I  plan-2  C5   0.020
 S0I  plan-2  C2   0.020
 S0I  plan-2  N9   0.020
 S0I  plan-2  N1   0.020
 S0I  plan-2  H4   0.020
 S0I  plan-2  H5   0.020
 S0I  plan-2  H8   0.020
 S0I  plan-2  H9   0.020
 S0I  plan-3  C5   0.020
 S0I  plan-3  C8   0.020
 S0I  plan-3  C4   0.020
 S0I  plan-3  N9   0.020
 S0I  plan-3  H14  0.020
 S0I  plan-3  O14  0.020

