# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:45:58 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3,5-dimethylpyrazin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(O)c(C)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
 A1U  A1U  '3,5-dimethylpyrazin-2-ol '  ligand  17  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1U
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
 A1U  CAB  C  CR16  0  -0.121   1.1306  -1.2962  -0.0243
 A1U  CAC  C  CR6   0   0.225   1.5517   0.0230   0.0029
 A1U  CAE  C  CR6   0   0.041  -0.6348   0.6967  -0.0781
 A1U  CAF  C  CR6   0   0.418  -1.0315  -0.6530  -0.1070
 A1U  CAG  C  CH3   0  -0.750   2.9980   0.4048   0.0557
 A1U  CAH  C  CH3   0  -0.687  -1.6367   1.8013  -0.1091
 A1U  NAA  N  N     0  -0.363  -0.1549  -1.6259  -0.0785
 A1U  NAD  N  N     0  -0.407   0.6457   0.9975  -0.0244
 A1U  OAI  O  OH1   0  -0.616  -2.3224  -1.0387  -0.1571
 A1U  H1   H  HCR6  0   0.247   1.8473  -2.1090  -0.0288
 A1U  H2   H  HCH3  0   0.293   3.2761   0.9431  -0.8513
 A1U  H3   H  HCH3  0   0.248   3.1963   1.0709   0.8948
 A1U  H4   H  HCH3  0   0.246   3.6359  -0.4711   0.1392
 A1U  H5   H  HCH3  0   0.254  -2.2006   1.7944  -1.0445
 A1U  H6   H  HCH3  0   0.238  -2.3441   1.7289   0.7088
 A1U  H7   H  HCH3  0   0.282  -1.1343   2.7692  -0.0350
 A1U  H9   H  HOH1  0   0.452  -2.9139  -0.2808  -0.2356

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
 A1U  CAH  CAE  single    1.492  0.020  1.492
 A1U  CAE  NAD  aromatic  1.317  0.020  1.317
 A1U  CAE  CAF  aromatic  1.407  0.020  1.407
 A1U  OAI  CAF  single    1.348  0.020  1.348
 A1U  NAD  CAC  aromatic  1.331  0.020  1.331
 A1U  CAF  NAA  aromatic  1.310  0.020  1.310
 A1U  CAC  CAG  single    1.497  0.020  1.497
 A1U  CAC  CAB  aromatic  1.385  0.020  1.385
 A1U  NAA  CAB  aromatic  1.328  0.020  1.328
 A1U  CAB  H1   single    0.930  0.020  1.080
 A1U  CAG  H2   single    0.970  0.020  1.090
 A1U  CAG  H3   single    0.970  0.020  1.090
 A1U  CAG  H4   single    0.970  0.020  1.090
 A1U  CAH  H5   single    0.970  0.020  1.090
 A1U  CAH  H6   single    0.970  0.020  1.090
 A1U  CAH  H7   single    0.970  0.020  1.090
 A1U  OAI  H9   single    0.850  0.020  0.980

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
 A1U  H1   CAB  NAA  116.99  3.000
 A1U  H1   CAB  CAC  120.88  3.000
 A1U  NAA  CAB  CAC  122.11  3.000
 A1U  NAD  CAC  CAG  118.15  3.000
 A1U  CAG  CAC  CAB  122.51  3.000
 A1U  NAD  CAC  CAB  119.34  3.000
 A1U  NAD  CAE  CAH  119.01  3.000
 A1U  NAD  CAE  CAF  119.62  3.000
 A1U  CAH  CAE  CAF  121.37  3.000
 A1U  OAI  CAF  NAA  115.41  3.000
 A1U  NAA  CAF  CAE  121.56  3.000
 A1U  OAI  CAF  CAE  123.03  3.000
 A1U  H4   CAG  H3   109.07  3.000
 A1U  H4   CAG  H2   108.18  3.000
 A1U  H3   CAG  H2   107.00  3.000
 A1U  H4   CAG  CAC  111.36  3.000
 A1U  H3   CAG  CAC  111.03  3.000
 A1U  H2   CAG  CAC  110.05  3.000
 A1U  H7   CAH  H6   107.94  3.000
 A1U  H7   CAH  H5   107.52  3.000
 A1U  H6   CAH  H5   107.99  3.000
 A1U  H7   CAH  CAE  110.22  3.000
 A1U  H6   CAH  CAE  111.92  3.000
 A1U  H5   CAH  CAE  111.09  3.000
 A1U  CAF  NAA  CAB  117.66  3.000
 A1U  CAE  NAD  CAC  119.72  3.000
 A1U  H9   OAI  CAF  111.43  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
 A1U  CONST_01  CAE  NAD  CAC  CAB    0.00   0.0  0
 A1U  CONST_02  CAE  CAF  NAA  CAB    0.00   0.0  0
 A1U  CONST_03  CAF  CAE  NAD  CAC    0.00   0.0  0
 A1U  CONST_04  CAF  NAA  CAB  CAC    0.00   0.0  0
 A1U  CONST_05  NAD  CAE  CAF  NAA    0.00   0.0  0
 A1U  CONST_06  NAD  CAC  CAB  NAA    0.00   0.0  0
 A1U  CONST_07  OAI  CAF  NAA  CAB  180.00   0.0  0
 A1U  CONST_08  CAH  CAE  NAD  CAC  180.00   0.0  0
 A1U  CONST_09  CAG  CAC  NAD  CAE  180.00   0.0  0
 A1U  CONST_10  NAA  CAB  CAC  CAG  180.00   0.0  0
 A1U  CONST_11  NAA  CAF  CAE  CAH  180.00   0.0  0
 A1U  CONST_12  OAI  CAF  CAE  NAD  180.00   0.0  0
 A1U  CONST_13  H1   CAB  NAA  CAF  180.00   0.0  0
 A1U  Var_01    H2   CAG  CAC  CAB  115.97  30.0  2
 A1U  Var_02    H5   CAH  CAE  CAF  -63.41  30.0  2

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
 A1U  plan-1  CAB  0.020
 A1U  plan-1  CAC  0.020
 A1U  plan-1  CAE  0.020
 A1U  plan-1  CAF  0.020
 A1U  plan-1  CAG  0.020
 A1U  plan-1  CAH  0.020
 A1U  plan-1  NAA  0.020
 A1U  plan-1  NAD  0.020
 A1U  plan-1  OAI  0.020
 A1U  plan-1  H1   0.020

