# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 19:59:07 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3,5-dimethylpyrazin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CNC(=O)C(=N1)C
#
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
 QOS  QOS  3,5-dimethylpyrazin-2(1H)-one  ligand  17  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QOS
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
 QOS  CAB  C  CR16  0  -0.035   1.1555   1.2138  -0.0655
 QOS  CAC  C  CR6   0   0.146   1.5416  -0.0827  -0.0050
 QOS  CAE  C  CR6   0   0.074  -0.6638  -0.7842   0.0302
 QOS  CAF  C  CR6   0   0.502  -1.1662   0.5919  -0.0301
 QOS  CAG  C  CH3   0  -0.712   2.9753  -0.5030   0.0172
 QOS  CAH  C  CH3   0  -0.721  -1.6810  -1.8738   0.0764
 QOS  NAA  N  NR16  0  -0.625  -0.1684   1.5207  -0.0762
 QOS  NAD  N  N     0  -0.370   0.5969  -1.0690   0.0417
 QOS  OAI  O  O     0  -0.487  -2.3537   0.8953  -0.0393
 QOS  H1   H  HCR6  0   0.308   1.8435   2.0448  -0.1059
 QOS  H2   H  HCH3  0   0.246   3.2150  -1.0309   0.9416
 QOS  H3   H  HCH3  0   0.246   3.1984  -1.1792  -0.8095
 QOS  H4   H  HCH3  0   0.243   3.6414   0.3547  -0.0604
 QOS  H5   H  HCH3  0   0.252  -1.1939  -2.8452   0.1163
 QOS  H6   H  HCH3  0   0.253  -2.3290  -1.7704   0.9485
 QOS  H7   H  HCH3  0   0.253  -2.3283  -1.8421  -0.8018
 QOS  H8   H  HNR6  0   0.428  -0.4398   2.4946  -0.1208

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
 QOS  OAI  CAF  double  1.226  0.020  1.226
 QOS  NAA  CAF  single  1.364  0.020  1.364
 QOS  NAA  CAB  single  1.359  0.020  1.359
 QOS  CAF  CAE  single  1.466  0.020  1.466
 QOS  CAB  CAC  double  1.354  0.020  1.354
 QOS  CAE  CAH  single  1.491  0.020  1.491
 QOS  CAE  NAD  double  1.293  0.020  1.293
 QOS  CAC  NAD  single  1.366  0.020  1.366
 QOS  CAC  CAG  single  1.494  0.020  1.494
 QOS  CAB  H1   single  0.930  0.020  1.080
 QOS  CAG  H2   single  0.970  0.020  1.090
 QOS  CAG  H3   single  0.970  0.020  1.090
 QOS  CAG  H4   single  0.970  0.020  1.090
 QOS  CAH  H5   single  0.970  0.020  1.090
 QOS  CAH  H6   single  0.970  0.020  1.090
 QOS  CAH  H7   single  0.970  0.020  1.090
 QOS  NAA  H8   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
 QOS  H1   CAB  NAA  116.53  3.000
 QOS  H1   CAB  CAC  123.85  3.000
 QOS  NAA  CAB  CAC  119.62  3.000
 QOS  NAD  CAC  CAG  117.38  3.000
 QOS  CAG  CAC  CAB  122.92  3.000
 QOS  NAD  CAC  CAB  119.70  3.000
 QOS  NAD  CAE  CAH  120.27  3.000
 QOS  NAD  CAE  CAF  122.78  3.000
 QOS  CAH  CAE  CAF  116.96  3.000
 QOS  OAI  CAF  NAA  122.68  3.000
 QOS  NAA  CAF  CAE  112.95  3.000
 QOS  OAI  CAF  CAE  124.37  3.000
 QOS  H4   CAG  H3   108.01  3.000
 QOS  H4   CAG  H2   107.89  3.000
 QOS  H3   CAG  H2   107.28  3.000
 QOS  H4   CAG  CAC  111.37  3.000
 QOS  H3   CAG  CAC  111.06  3.000
 QOS  H2   CAG  CAC  111.06  3.000
 QOS  H7   CAH  H6   106.74  3.000
 QOS  H7   CAH  H5   108.73  3.000
 QOS  H6   CAH  H5   108.74  3.000
 QOS  H7   CAH  CAE  111.00  3.000
 QOS  H6   CAH  CAE  111.13  3.000
 QOS  H5   CAH  CAE  110.38  3.000
 QOS  H8   NAA  CAF  117.42  3.000
 QOS  H8   NAA  CAB  118.62  3.000
 QOS  CAF  NAA  CAB  123.96  3.000
 QOS  CAE  NAD  CAC  120.99  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
 QOS  CONST_01  CAE  CAF  NAA  CAB    0.00   0.0  0
 QOS  CONST_02  OAI  CAF  NAA  CAB  180.00   0.0  0
 QOS  CONST_03  H8   NAA  CAF  CAE  180.00   0.0  0
 QOS  Var_01    H2   CAG  CAC  CAB  118.05  30.0  3
 QOS  Var_02    H5   CAH  CAE  CAF  179.84  30.0  3

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
 QOS  plan-1  CAB  0.020
 QOS  plan-1  CAC  0.020
 QOS  plan-1  CAE  0.020
 QOS  plan-1  CAF  0.020
 QOS  plan-1  CAG  0.020
 QOS  plan-1  CAH  0.020
 QOS  plan-1  NAA  0.020
 QOS  plan-1  NAD  0.020
 QOS  plan-1  OAI  0.020
 QOS  plan-1  H1   0.020
 QOS  plan-1  H8   0.020

