# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 20:38:08 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 7-bromo-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2NCC(=O)Nc2c1
#
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
 5GU  5GU  7-bromo-3,4-dihydroquinoxalin-2(1H)-one  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5GU
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
 5GU  O    O   O     0  -0.462  -4.3726  -1.6701   0.0198
 5GU  C    C   C     0   0.505  -3.4771  -0.8484  -0.0191
 5GU  CA   C   CH2   0  -0.420  -3.7178   0.6069  -0.3539
 5GU  N    N   NH1   0  -0.674  -2.7416   1.4529   0.2954
 5GU  CAK  C   CR6   0   0.302  -1.4187   1.0984   0.1541
 5GU  CAD  C   CR16  0  -0.349  -0.3701   2.0106   0.1169
 5GU  CAC  C   CR16  0  -0.240   0.9487   1.5834   0.0401
 5GU  CAJ  C   CR6   0  -0.134   1.2177   0.2263  -0.0198
 5GU  BR   BR  BR    0  -0.058   3.0058  -0.3735  -0.1352
 5GU  CAE  C   CR16  0  -0.303   0.1909  -0.7080   0.0037
 5GU  CAL  C   CR6   0   0.358  -1.1194  -0.2698   0.0959
 5GU  NAH  N   NH1   0  -0.722  -2.1774  -1.1744   0.1798
 5GU  H1   H   HCH2  0   0.264  -3.7081   0.6991  -1.4504
 5GU  H2   H   HCH2  0   0.284  -4.7148   0.8782  -0.0128
 5GU  H3   H   HNH1  0   0.395  -2.9301   2.4392   0.2007
 5GU  H4   H   HCR6  0   0.273  -0.5823   3.0716   0.1609
 5GU  H5   H   HCR6  0   0.277   1.7445   2.3150   0.0175
 5GU  H6   H   HCR6  0   0.290   0.3950  -1.7705  -0.0407
 5GU  H7   H   HNH1  0   0.414  -1.9619  -2.1513   0.3266

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
 5GU  O    C    double    1.216  0.020  1.216
 5GU  C    CA   single    1.513  0.020  1.513
 5GU  C    NAH  single    1.355  0.020  1.355
 5GU  CA   N    single    1.446  0.020  1.446
 5GU  NAH  CAL  single    1.394  0.020  1.394
 5GU  N    CAK  single    1.377  0.020  1.377
 5GU  CAL  CAK  aromatic  1.402  0.020  1.402
 5GU  CAL  CAE  aromatic  1.385  0.020  1.385
 5GU  CAK  CAD  aromatic  1.390  0.020  1.390
 5GU  CAE  CAJ  aromatic  1.388  0.020  1.388
 5GU  CAD  CAC  aromatic  1.388  0.020  1.388
 5GU  CAJ  CAC  aromatic  1.385  0.020  1.385
 5GU  CAJ  BR   single    1.889  0.020  1.889
 5GU  CA   H1   single    0.970  0.020  1.090
 5GU  CA   H2   single    0.970  0.020  1.090
 5GU  N    H3   single    0.890  0.020  1.040
 5GU  CAD  H4   single    0.930  0.020  1.080
 5GU  CAC  H5   single    0.930  0.020  1.080
 5GU  CAE  H6   single    0.930  0.020  1.080
 5GU  NAH  H7   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
 5GU  NAH  C    CA   114.63  3.000
 5GU  NAH  C    O    122.63  3.000
 5GU  CA   C    O    122.69  3.000
 5GU  H2   CA   H1   107.43  3.000
 5GU  H2   CA   N    109.39  3.000
 5GU  H1   CA   N    113.11  3.000
 5GU  H2   CA   C    108.44  3.000
 5GU  H1   CA   C    107.45  3.000
 5GU  N    CA   C    110.86  3.000
 5GU  H3   N    CAK  114.95  3.000
 5GU  H3   N    CA   113.81  3.000
 5GU  CAK  N    CA   116.87  3.000
 5GU  CAL  CAK  CAD  118.57  3.000
 5GU  CAD  CAK  N    123.95  3.000
 5GU  CAL  CAK  N    117.44  3.000
 5GU  H4   CAD  CAC  119.32  3.000
 5GU  H4   CAD  CAK  119.60  3.000
 5GU  CAC  CAD  CAK  121.07  3.000
 5GU  H5   CAC  CAJ  121.28  3.000
 5GU  H5   CAC  CAD  119.48  3.000
 5GU  CAJ  CAC  CAD  119.24  3.000
 5GU  CAE  CAJ  BR   119.16  3.000
 5GU  BR   CAJ  CAC  119.84  3.000
 5GU  CAE  CAJ  CAC  121.00  3.000
 5GU  H6   CAE  CAL  119.44  3.000
 5GU  H6   CAE  CAJ  121.35  3.000
 5GU  CAL  CAE  CAJ  119.21  3.000
 5GU  NAH  CAL  CAE  121.11  3.000
 5GU  CAE  CAL  CAK  120.91  3.000
 5GU  NAH  CAL  CAK  117.95  3.000
 5GU  H7   NAH  CAL  118.29  3.000
 5GU  H7   NAH  C    117.27  3.000
 5GU  CAL  NAH  C    124.26  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
 5GU  CONST_01  CAJ  CAE  CAL  CAK    0.00   0.0  0
 5GU  CONST_02  CAJ  CAC  CAD  CAK    0.00   0.0  0
 5GU  CONST_03  CAE  CAL  CAK  CAD    0.00   0.0  0
 5GU  CONST_04  CAE  CAJ  CAC  CAD    0.00   0.0  0
 5GU  CONST_05  CAL  CAK  CAD  CAC    0.00   0.0  0
 5GU  CONST_06  CAL  CAE  CAJ  CAC    0.00   0.0  0
 5GU  CONST_07  CAL  NAH  C    CA     0.00   0.0  0
 5GU  CONST_08  BR   CAJ  CAC  CAD  180.00   0.0  0
 5GU  CONST_09  CAL  CAE  CAJ  BR   180.00   0.0  0
 5GU  CONST_10  CAL  NAH  C    O    180.00   0.0  0
 5GU  CONST_11  H4   CAD  CAK  N      0.00   0.0  0
 5GU  CONST_12  H6   CAE  CAL  CAK  180.00   0.0  0
 5GU  CONST_13  H5   CAC  CAD  CAK  180.00   0.0  0
 5GU  CONST_14  H7   NAH  C    CA   180.00   0.0  0
 5GU  Var_01    CAK  N    CA   C     49.72  30.0  1
 5GU  Var_02    CAK  CAL  NAH  C     17.19  30.0  1
 5GU  Var_03    CAL  CAK  N    CA   -34.32  30.0  1
 5GU  Var_04    NAH  C    CA   N    -31.87  30.0  1

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
 5GU  plan-1  O    0.020
 5GU  plan-1  C    0.020
 5GU  plan-1  CA   0.020
 5GU  plan-1  CAL  0.020
 5GU  plan-1  NAH  0.020
 5GU  plan-1  H7   0.020
 5GU  plan-2  N    0.020
 5GU  plan-2  CAK  0.020
 5GU  plan-2  CAD  0.020
 5GU  plan-2  CAC  0.020
 5GU  plan-2  CAJ  0.020
 5GU  plan-2  BR   0.020
 5GU  plan-2  CAE  0.020
 5GU  plan-2  CAL  0.020
 5GU  plan-2  NAH  0.020
 5GU  plan-2  H4   0.020
 5GU  plan-2  H5   0.020
 5GU  plan-2  H6   0.020

