# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:36:47 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: pyrazino[2,3-f]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1cnc2c(ccc3nccnc23)n1
#
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
 RKT  RKT  pyrazino[2,3-f]quinoxaline  ligand  20  14  .  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_RKT
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
 RKT  N5   N  N     0  -0.351   1.3673   1.5723   0.0155
 RKT  N6   N  N     0  -0.381   2.7309  -0.8626  -0.0116
 RKT  N7   N  N     0  -0.381  -2.7658  -0.8621   0.0135
 RKT  N8   N  N     0  -0.351  -1.4016   1.5726   0.0243
 RKT  C19  C  CR66  0   0.166   0.7033   0.4087   0.0083
 RKT  C20  C  CR16  0  -0.109   2.6751   1.5112   0.0089
 RKT  C21  C  CR16  0  -0.107   3.3623   0.2836  -0.0051
 RKT  C22  C  CR66  0   0.237   1.3864  -0.8220  -0.0047
 RKT  C23  C  CR16  0  -0.303   0.6586  -2.0518  -0.0109
 RKT  C24  C  CR16  0  -0.303  -0.6938  -2.0518  -0.0051
 RKT  C25  C  CR66  0   0.237  -1.4213  -0.8218   0.0075
 RKT  C26  C  CR66  0   0.166  -0.7379   0.4088   0.0136
 RKT  C27  C  CR16  0  -0.107  -3.3971   0.2841   0.0263
 RKT  C28  C  CR16  0  -0.109  -2.7094   1.5115   0.0303
 RKT  H20  H  HCR6  0   0.282   3.2262   2.4442   0.0142
 RKT  H21  H  HCR6  0   0.284   4.4457   0.2658  -0.0116
 RKT  H23  H  HCR6  0   0.281   1.2205  -2.9764  -0.0201
 RKT  H24  H  HCR6  0   0.281  -1.2564  -2.9760  -0.0092
 RKT  H27  H  HCR6  0   0.284  -4.4804   0.2665   0.0329
 RKT  H28  H  HCR6  0   0.282  -3.2606   2.4445   0.0388

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
 RKT  N5   C19  aromatic  1.340  0.020  1.340
 RKT  N5   C20  aromatic  1.309  0.020  1.309
 RKT  N6   C21  aromatic  1.309  0.020  1.309
 RKT  N6   C22  aromatic  1.345  0.020  1.345
 RKT  N7   C25  aromatic  1.345  0.020  1.345
 RKT  N7   C27  aromatic  1.309  0.020  1.309
 RKT  N8   C26  aromatic  1.340  0.020  1.340
 RKT  N8   C28  aromatic  1.309  0.020  1.309
 RKT  C19  C22  aromatic  1.408  0.020  1.408
 RKT  C19  C26  aromatic  1.441  0.020  1.441
 RKT  C20  C21  aromatic  1.407  0.020  1.407
 RKT  C22  C23  aromatic  1.429  0.020  1.429
 RKT  C23  C24  aromatic  1.352  0.020  1.352
 RKT  C24  C25  aromatic  1.429  0.020  1.429
 RKT  C25  C26  aromatic  1.408  0.020  1.408
 RKT  C27  C28  aromatic  1.407  0.020  1.407
 RKT  C20  H20  single    0.930  0.020  1.080
 RKT  C21  H21  single    0.930  0.020  1.080
 RKT  C23  H23  single    0.930  0.020  1.080
 RKT  C24  H24  single    0.930  0.020  1.080
 RKT  C27  H27  single    0.930  0.020  1.080
 RKT  C28  H28  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
 RKT  C20  N5   C19  117.03  3.000
 RKT  C22  N6   C21  117.12  3.000
 RKT  C27  N7   C25  117.13  3.000
 RKT  C28  N8   C26  117.02  3.000
 RKT  C26  C19  C22  119.03  3.000
 RKT  C26  C19  N5   119.71  3.000
 RKT  C22  C19  N5   121.26  3.000
 RKT  H20  C20  C21  120.18  3.000
 RKT  H20  C20  N5   117.90  3.000
 RKT  C21  C20  N5   121.92  3.000
 RKT  H21  C21  C20  120.18  3.000
 RKT  H21  C21  N6   117.91  3.000
 RKT  C20  C21  N6   121.91  3.000
 RKT  C23  C22  C19  120.35  3.000
 RKT  C23  C22  N6   118.89  3.000
 RKT  C19  C22  N6   120.76  3.000
 RKT  H23  C23  C24  121.29  3.000
 RKT  H23  C23  C22  118.09  3.000
 RKT  C24  C23  C22  120.61  3.000
 RKT  H24  C24  C25  118.07  3.000
 RKT  H24  C24  C23  121.33  3.000
 RKT  C25  C24  C23  120.61  3.000
 RKT  C26  C25  C24  120.35  3.000
 RKT  C26  C25  N7   120.76  3.000
 RKT  C24  C25  N7   118.89  3.000
 RKT  C25  C26  C19  119.04  3.000
 RKT  C25  C26  N8   121.26  3.000
 RKT  C19  C26  N8   119.70  3.000
 RKT  H27  C27  C28  120.19  3.000
 RKT  H27  C27  N7   117.92  3.000
 RKT  C28  C27  N7   121.89  3.000
 RKT  H28  C28  C27  120.16  3.000
 RKT  H28  C28  N8   117.90  3.000
 RKT  C27  C28  N8   121.94  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
 RKT  CONST_01  N6   C22  C19  N5     0.00  0.0  0
 RKT  CONST_02  C23  C22  C19  N5   180.00  0.0  0
 RKT  CONST_03  N8   C26  C19  N5     0.00  0.0  0
 RKT  CONST_04  C25  C26  C19  N5   180.00  0.0  0
 RKT  CONST_05  N6   C21  C20  N5     0.00  0.0  0
 RKT  CONST_06  C26  C19  C22  N6   180.00  0.0  0
 RKT  CONST_07  C24  C23  C22  N6   180.00  0.0  0
 RKT  CONST_08  C23  C24  C25  N7   180.00  0.0  0
 RKT  CONST_09  N8   C26  C25  N7     0.00  0.0  0
 RKT  CONST_10  C19  C26  C25  N7   180.00  0.0  0
 RKT  CONST_11  N8   C28  C27  N7     0.00  0.0  0
 RKT  CONST_12  C22  C19  C26  N8   180.00  0.0  0
 RKT  CONST_13  C24  C25  C26  N8   180.00  0.0  0
 RKT  CONST_14  C21  C20  N5   C19    0.00  0.0  0
 RKT  CONST_15  C21  N6   C22  C19    0.00  0.0  0
 RKT  CONST_16  C24  C23  C22  C19    0.00  0.0  0
 RKT  CONST_17  C28  N8   C26  C19  180.00  0.0  0
 RKT  CONST_18  C24  C25  C26  C19    0.00  0.0  0
 RKT  CONST_19  C22  C19  N5   C20    0.00  0.0  0
 RKT  CONST_20  C26  C19  N5   C20  180.00  0.0  0
 RKT  CONST_21  C22  N6   C21  C20    0.00  0.0  0
 RKT  CONST_22  C23  C22  N6   C21  180.00  0.0  0
 RKT  CONST_23  C25  C26  C19  C22    0.00  0.0  0
 RKT  CONST_24  C25  C24  C23  C22    0.00  0.0  0
 RKT  CONST_25  C26  C19  C22  C23    0.00  0.0  0
 RKT  CONST_26  C26  C25  C24  C23    0.00  0.0  0
 RKT  CONST_27  C27  N7   C25  C24  180.00  0.0  0
 RKT  CONST_28  C28  C27  N7   C25    0.00  0.0  0
 RKT  CONST_29  C28  N8   C26  C25    0.00  0.0  0
 RKT  CONST_30  C27  C28  N8   C26    0.00  0.0  0
 RKT  CONST_31  C27  N7   C25  C26    0.00  0.0  0
 RKT  CONST_32  H21  C21  C20  N5   180.00  0.0  0
 RKT  CONST_33  H20  C20  C21  N6   180.00  0.0  0
 RKT  CONST_34  H23  C23  C22  N6     0.00  0.0  0
 RKT  CONST_35  H24  C24  C25  N7     0.00  0.0  0
 RKT  CONST_36  H28  C28  C27  N7   180.00  0.0  0
 RKT  CONST_37  H27  C27  C28  N8   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
 RKT  plan-1  N5   0.020
 RKT  plan-1  N6   0.020
 RKT  plan-1  N7   0.020
 RKT  plan-1  N8   0.020
 RKT  plan-1  C19  0.020
 RKT  plan-1  C20  0.020
 RKT  plan-1  C21  0.020
 RKT  plan-1  C22  0.020
 RKT  plan-1  C23  0.020
 RKT  plan-1  C24  0.020
 RKT  plan-1  C25  0.020
 RKT  plan-1  C26  0.020
 RKT  plan-1  C27  0.020
 RKT  plan-1  C28  0.020
 RKT  plan-1  H20  0.020
 RKT  plan-1  H21  0.020
 RKT  plan-1  H23  0.020
 RKT  plan-1  H24  0.020
 RKT  plan-1  H27  0.020
 RKT  plan-1  H28  0.020

