# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 13:31:47 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: pyrrolo[1,2-a]quinoxalin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccccc2n3cccc13
#
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
 53Y  53Y  pyrrolo[1,2-a]quinoxalin-4(5H)-one  ligand  22  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_53Y
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
 53Y  C10  C  CR15  0  -0.351  -2.6104   1.8756  -0.0295
 53Y  C01  C  CR16  0  -0.265   3.0458   1.1837   0.0328
 53Y  C02  C  CR16  0  -0.259   3.4026  -0.1606   0.0396
 53Y  C03  C  CR16  0  -0.332   2.4258  -1.1390   0.0306
 53Y  C04  C  CR66  0   0.344   1.0785  -0.7862   0.0150
 53Y  C05  C  CR66  0   0.371   0.7249   0.5663   0.0088
 53Y  C06  C  CR16  0  -0.331   1.7105   1.5459   0.0173
 53Y  N01  N  NR16  0  -0.746   0.0952  -1.7601   0.0056
 53Y  C07  C  CR6   0   0.506  -1.2477  -1.5227  -0.0073
 53Y  C08  C  CR56  0   0.183  -1.6035  -0.1195  -0.0145
 53Y  N    N  N     0  -0.596  -0.6384   0.8655  -0.0065
 53Y  C09  C  CR15  0  -0.358  -2.8379   0.4867  -0.0289
 53Y  C    C  CR15  0  -0.044  -1.2494   2.0789  -0.0152
 53Y  O    O  O     0  -0.468  -2.0710  -2.4251  -0.0122
 53Y  H07  H  HCR5  0   0.263  -3.3563   2.6535  -0.0393
 53Y  H01  H  HCR6  0   0.267   3.8064   1.9518   0.0396
 53Y  H02  H  HCR6  0   0.267   4.4453  -0.4470   0.0518
 53Y  H03  H  HCR6  0   0.281   2.6998  -2.1869   0.0356
 53Y  H04  H  HCR6  0   0.284   1.4413   2.5933   0.0120
 53Y  H05  H  HNR6  0   0.419   0.3881  -2.7279   0.0108
 53Y  H06  H  HCR5  0   0.264  -3.7893  -0.0202  -0.0383
 53Y  H    H  HCR5  0   0.300  -0.6899   2.9991  -0.0102

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
 53Y  C10  C09  aromatic  1.407  0.020  1.407
 53Y  C10  C    aromatic  1.376  0.020  1.376
 53Y  C09  C08  aromatic  1.375  0.020  1.375
 53Y  C    N    aromatic  1.359  0.020  1.359
 53Y  C08  N    aromatic  1.379  0.020  1.379
 53Y  C08  C07  single    1.448  0.020  1.448
 53Y  O    C07  double    1.222  0.020  1.222
 53Y  N    C05  aromatic  1.396  0.020  1.396
 53Y  C07  N01  single    1.364  0.020  1.364
 53Y  C05  C06  aromatic  1.390  0.020  1.390
 53Y  C05  C04  aromatic  1.398  0.020  1.398
 53Y  N01  C04  single    1.384  0.020  1.384
 53Y  C06  C01  aromatic  1.384  0.020  1.384
 53Y  C04  C03  aromatic  1.393  0.020  1.393
 53Y  C01  C02  aromatic  1.391  0.020  1.391
 53Y  C03  C02  aromatic  1.383  0.020  1.383
 53Y  C10  H07  single    0.930  0.020  1.080
 53Y  C01  H01  single    0.930  0.020  1.080
 53Y  C02  H02  single    0.930  0.020  1.080
 53Y  C03  H03  single    0.930  0.020  1.080
 53Y  C06  H04  single    0.930  0.020  1.080
 53Y  N01  H05  single    0.860  0.020  1.020
 53Y  C09  H06  single    0.930  0.020  1.080
 53Y  C    H    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
 53Y  H07  C10  C    125.30  3.000
 53Y  H07  C10  C09  126.90  3.000
 53Y  C    C10  C09  107.80  3.000
 53Y  H01  C01  C06  119.54  3.000
 53Y  H01  C01  C02  120.41  3.000
 53Y  C06  C01  C02  120.04  3.000
 53Y  H02  C02  C03  119.59  3.000
 53Y  H02  C02  C01  120.22  3.000
 53Y  C03  C02  C01  120.18  3.000
 53Y  H03  C03  C04  119.33  3.000
 53Y  H03  C03  C02  120.39  3.000
 53Y  C04  C03  C02  120.28  3.000
 53Y  N01  C04  C05  120.07  3.000
 53Y  N01  C04  C03  120.60  3.000
 53Y  C05  C04  C03  119.33  3.000
 53Y  N    C05  C06  122.80  3.000
 53Y  C06  C05  C04  120.17  3.000
 53Y  N    C05  C04  117.03  3.000
 53Y  H04  C06  C05  120.41  3.000
 53Y  H04  C06  C01  119.59  3.000
 53Y  C05  C06  C01  120.00  3.000
 53Y  H05  N01  C07  116.86  3.000
 53Y  H05  N01  C04  117.89  3.000
 53Y  C07  N01  C04  125.25  3.000
 53Y  O    C07  C08  123.39  3.000
 53Y  O    C07  N01  122.35  3.000
 53Y  C08  C07  N01  114.26  3.000
 53Y  C09  C08  N    108.26  3.000
 53Y  N    C08  C07  121.36  3.000
 53Y  C09  C08  C07  130.38  3.000
 53Y  C    N    C08  108.86  3.000
 53Y  C08  N    C05  122.04  3.000
 53Y  C    N    C05  129.11  3.000
 53Y  H06  C09  C08  125.80  3.000
 53Y  H06  C09  C10  127.35  3.000
 53Y  C08  C09  C10  106.85  3.000
 53Y  H    C    N    121.97  3.000
 53Y  H    C    C10  129.80  3.000
 53Y  N    C    C10  108.23  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
 53Y  CONST_01  N    C08  C09  C10    0.00  0.0  0
 53Y  CONST_02  C08  N    C    C10    0.00  0.0  0
 53Y  CONST_03  C05  N    C    C10  180.00  0.0  0
 53Y  CONST_04  N    C05  C06  C01  180.00  0.0  0
 53Y  CONST_05  C04  C05  C06  C01    0.00  0.0  0
 53Y  CONST_06  C04  C03  C02  C01    0.00  0.0  0
 53Y  CONST_07  C05  C06  C01  C02    0.00  0.0  0
 53Y  CONST_08  C05  C04  C03  C02    0.00  0.0  0
 53Y  CONST_09  N    C05  C04  C03  180.00  0.0  0
 53Y  CONST_10  C06  C05  C04  C03    0.00  0.0  0
 53Y  CONST_11  C06  C01  C02  C03    0.00  0.0  0
 53Y  CONST_12  C    N    C05  C04  180.00  0.0  0
 53Y  CONST_13  C08  N    C05  C04    0.00  0.0  0
 53Y  CONST_14  C09  C08  N    C05  180.00  0.0  0
 53Y  CONST_15  C    N    C05  C06    0.00  0.0  0
 53Y  CONST_16  C08  N    C05  C06  180.00  0.0  0
 53Y  CONST_17  C    C10  C09  C08    0.00  0.0  0
 53Y  CONST_18  C09  C10  C    N      0.00  0.0  0
 53Y  CONST_19  C    N    C08  C09    0.00  0.0  0
 53Y  CONST_20  C08  C07  N01  C04    0.00  0.0  0
 53Y  CONST_21  O    C07  N01  C04  180.00  0.0  0
 53Y  CONST_22  H03  C03  C02  C01  180.00  0.0  0
 53Y  CONST_23  H04  C06  C01  C02  180.00  0.0  0
 53Y  CONST_24  H01  C01  C02  C03  180.00  0.0  0
 53Y  CONST_25  H02  C02  C03  C04  180.00  0.0  0
 53Y  CONST_26  H    C    N    C05    0.00  0.0  0
 53Y  CONST_27  H06  C09  C08  C07    0.00  0.0  0
 53Y  CONST_28  H07  C10  C09  C08  180.00  0.0  0
 53Y  CONST_29  H05  N01  C07  C08  180.00  0.0  0

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
 53Y  plan-1  C10  0.020
 53Y  plan-1  C01  0.020
 53Y  plan-1  C02  0.020
 53Y  plan-1  C03  0.020
 53Y  plan-1  C04  0.020
 53Y  plan-1  C05  0.020
 53Y  plan-1  C06  0.020
 53Y  plan-1  N01  0.020
 53Y  plan-1  C07  0.020
 53Y  plan-1  C08  0.020
 53Y  plan-1  N    0.020
 53Y  plan-1  C09  0.020
 53Y  plan-1  C    0.020
 53Y  plan-1  O    0.020
 53Y  plan-1  H07  0.020
 53Y  plan-1  H01  0.020
 53Y  plan-1  H02  0.020
 53Y  plan-1  H03  0.020
 53Y  plan-1  H04  0.020
 53Y  plan-1  H05  0.020
 53Y  plan-1  H06  0.020
 53Y  plan-1  H    0.020

