# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 09:25:12 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: quinoxalin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2nccnc2c1
#
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
 JB5  JB5  'quinoxalin-6-amine       '  ligand  18  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JB5
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
 JB5  C10  C  CR66  0   0.247   0.2952  -0.6139  -0.0141
 JB5  N01  N  NH2   0  -0.858  -3.3856  -0.6404  -0.1403
 JB5  C02  C  CR6   0   0.342  -2.0913  -0.2132  -0.0689
 JB5  C03  C  CR16  0  -0.312  -1.8249   1.1888  -0.0820
 JB5  C04  C  CR16  0  -0.294  -0.5511   1.6688  -0.0609
 JB5  C05  C  CR66  0   0.196   0.5504   0.7825  -0.0281
 JB5  N06  N  N     0  -0.376   1.8068   1.2668  -0.0088
 JB5  C07  C  CR16  0  -0.139   2.7804   0.3953   0.0242
 JB5  C08  C  CR16  0  -0.118   2.5320  -0.9943   0.0400
 JB5  N09  N  N     0  -0.399   1.3261  -1.4934   0.0214
 JB5  C11  C  CR16  0  -0.409  -1.0251  -1.0929  -0.0320
 JB5  H1   H  HNH2  0   0.390  -4.1017   0.0020   0.1554
 JB5  H2   H  HNH2  0   0.389  -3.5740  -1.5957   0.1148
 JB5  H3   H  HCR6  0   0.274  -2.6598   1.8783  -0.1099
 JB5  H4   H  HCR6  0   0.268  -0.3634   2.7349  -0.0697
 JB5  H5   H  HCR6  0   0.268   3.7986   0.7664   0.0402
 JB5  H6   H  HCR6  0   0.270   3.3643  -1.6889   0.0692
 JB5  H7   H  HCR6  0   0.261  -1.1874  -2.1640  -0.0173

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
 JB5  C07  N06  aromatic  1.307  0.020  1.307
 JB5  C07  C08  aromatic  1.412  0.020  1.412
 JB5  N06  C05  aromatic  1.347  0.020  1.347
 JB5  C08  N09  aromatic  1.305  0.020  1.305
 JB5  C05  C04  aromatic  1.414  0.020  1.414
 JB5  C05  C10  aromatic  1.420  0.020  1.420
 JB5  N09  C10  aromatic  1.356  0.020  1.356
 JB5  C04  C03  aromatic  1.361  0.020  1.361
 JB5  C10  C11  aromatic  1.405  0.020  1.405
 JB5  C03  C02  aromatic  1.427  0.020  1.427
 JB5  C11  C02  aromatic  1.383  0.020  1.383
 JB5  C02  N01  single    1.365  0.020  1.365
 JB5  N01  H1   single    0.890  0.020  1.040
 JB5  N01  H2   single    0.890  0.020  1.040
 JB5  C03  H3   single    0.930  0.020  1.080
 JB5  C04  H4   single    0.930  0.020  1.080
 JB5  C07  H5   single    0.930  0.020  1.080
 JB5  C08  H6   single    0.930  0.020  1.080
 JB5  C11  H7   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
 JB5  C11  C10  N09  119.60  3.000
 JB5  C11  C10  C05  120.29  3.000
 JB5  N09  C10  C05  120.11  3.000
 JB5  H2   N01  H1   113.46  3.000
 JB5  H2   N01  C02  117.47  3.000
 JB5  H1   N01  C02  117.36  3.000
 JB5  C11  C02  C03  118.77  3.000
 JB5  C11  C02  N01  122.24  3.000
 JB5  C03  C02  N01  118.95  3.000
 JB5  H3   C03  C04  119.81  3.000
 JB5  H3   C03  C02  118.80  3.000
 JB5  C04  C03  C02  121.39  3.000
 JB5  H4   C04  C05  118.83  3.000
 JB5  H4   C04  C03  120.62  3.000
 JB5  C05  C04  C03  120.54  3.000
 JB5  N06  C05  C04  120.11  3.000
 JB5  C04  C05  C10  118.47  3.000
 JB5  N06  C05  C10  121.43  3.000
 JB5  C07  N06  C05  117.10  3.000
 JB5  H5   C07  C08  120.14  3.000
 JB5  H5   C07  N06  118.16  3.000
 JB5  C08  C07  N06  121.70  3.000
 JB5  H6   C08  N09  117.69  3.000
 JB5  H6   C08  C07  119.71  3.000
 JB5  N09  C08  C07  122.60  3.000
 JB5  C08  N09  C10  117.06  3.000
 JB5  H7   C11  C02  120.92  3.000
 JB5  H7   C11  C10  118.54  3.000
 JB5  C02  C11  C10  120.54  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
 JB5  CONST_01  C07  N06  C05  C10    0.00  0.0  0
 JB5  CONST_02  C03  C04  C05  C10    0.00  0.0  0
 JB5  CONST_03  C07  C08  N09  C10    0.00  0.0  0
 JB5  CONST_04  C03  C02  C11  C10    0.00  0.0  0
 JB5  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 JB5  CONST_06  C05  C10  C11  C02    0.00  0.0  0
 JB5  CONST_07  N09  C10  C11  C02  180.00  0.0  0
 JB5  CONST_08  N06  C05  C04  C03  180.00  0.0  0
 JB5  CONST_09  C07  N06  C05  C04  180.00  0.0  0
 JB5  CONST_10  N09  C10  C05  C04  180.00  0.0  0
 JB5  CONST_11  C11  C10  C05  C04    0.00  0.0  0
 JB5  CONST_12  C11  C02  C03  C04    0.00  0.0  0
 JB5  CONST_13  C08  C07  N06  C05    0.00  0.0  0
 JB5  CONST_14  C08  N09  C10  C05    0.00  0.0  0
 JB5  CONST_15  N09  C08  C07  N06    0.00  0.0  0
 JB5  CONST_16  N09  C10  C05  N06    0.00  0.0  0
 JB5  CONST_17  C11  C10  C05  N06  180.00  0.0  0
 JB5  CONST_18  C11  C10  N09  C08  180.00  0.0  0
 JB5  CONST_19  N01  C02  C11  C10  180.00  0.0  0
 JB5  CONST_20  C04  C03  C02  N01  180.00  0.0  0
 JB5  CONST_21  H4   C04  C05  C10  180.00  0.0  0
 JB5  CONST_22  H6   C08  N09  C10  180.00  0.0  0
 JB5  CONST_23  H7   C11  C02  C03  180.00  0.0  0
 JB5  CONST_24  H5   C07  N06  C05  180.00  0.0  0
 JB5  CONST_25  H3   C03  C04  C05  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
 JB5  plan-1  C10  0.020
 JB5  plan-1  N01  0.020
 JB5  plan-1  C02  0.020
 JB5  plan-1  C03  0.020
 JB5  plan-1  C04  0.020
 JB5  plan-1  C05  0.020
 JB5  plan-1  N06  0.020
 JB5  plan-1  C07  0.020
 JB5  plan-1  C08  0.020
 JB5  plan-1  N09  0.020
 JB5  plan-1  C11  0.020
 JB5  plan-1  H3   0.020
 JB5  plan-1  H4   0.020
 JB5  plan-1  H5   0.020
 JB5  plan-1  H6   0.020
 JB5  plan-1  H7   0.020
 JB5  plan-2  N01  0.020
 JB5  plan-2  C02  0.020
 JB5  plan-2  H1   0.020
 JB5  plan-2  H2   0.020

