# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 16:10:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2cnccc2C(=O)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
 M6N  M6N  2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  19  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M6N
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
 M6N  CAA  C  CH3   0  -0.750   3.2649   1.2560  -0.0010
 M6N  CAC  C  CR16  0  -0.072  -2.8882  -0.2559  -0.0051
 M6N  CAD  C  CR16  0  -0.343  -1.8169  -1.1214  -0.0127
 M6N  CAE  C  CR16  0  -0.112  -1.5412   1.5873   0.0031
 M6N  CAI  C  CR6   0   0.455   1.8937   0.6753  -0.0068
 M6N  CAJ  C  CR6   0   0.562   0.6625  -1.4242  -0.0190
 M6N  CAK  C  CR66  0   0.166  -0.3729   0.8056  -0.0030
 M6N  CAL  C  CR66  0  -0.022  -0.5321  -0.5816  -0.0114
 M6N  NAF  N  N     0  -0.383  -2.7511   1.0763   0.0021
 M6N  NAG  N  N     0  -0.465   0.8502   1.4271  -0.0008
 M6N  NAH  N  NR16  0  -0.686   1.8250  -0.6907  -0.0158
 M6N  OAB  O  O     0  -0.439   0.6654  -2.6391  -0.0281
 M6N  H1   H  HCH3  0   0.274   3.2120   2.3401  -0.0204
 M6N  H2   H  HCH3  0   0.276   3.8081   0.9427   0.8919
 M6N  H3   H  HCH3  0   0.275   3.8328   0.9116  -0.8663
 M6N  H5   H  HCR6  0   0.283  -1.9703  -2.1917  -0.0179
 M6N  H6   H  HCR6  0   0.275  -1.4477   2.6684   0.0086
 M6N  H7   H  HNR6  0   0.433   2.6918  -1.2147  -0.0213
 M6N  H4   H  HCR6  0   0.273  -3.9019  -0.6365  -0.0055

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
 M6N  OAB  CAJ  double    1.215  0.020  1.215
 M6N  NAH  CAJ  single    1.375  0.020  1.375
 M6N  NAH  CAI  single    1.368  0.020  1.368
 M6N  CAJ  CAL  single    1.462  0.020  1.462
 M6N  CAA  CAI  single    1.489  0.020  1.489
 M6N  CAI  NAG  double    1.286  0.020  1.286
 M6N  CAL  CAD  aromatic  1.394  0.020  1.394
 M6N  CAL  CAK  aromatic  1.396  0.020  1.396
 M6N  CAD  CAC  aromatic  1.377  0.020  1.377
 M6N  NAG  CAK  single    1.372  0.020  1.372
 M6N  CAK  CAE  aromatic  1.406  0.020  1.406
 M6N  CAC  NAF  aromatic  1.339  0.020  1.339
 M6N  CAE  NAF  aromatic  1.313  0.020  1.313
 M6N  CAA  H1   single    0.970  0.020  1.090
 M6N  CAA  H2   single    0.970  0.020  1.090
 M6N  CAA  H3   single    0.970  0.020  1.090
 M6N  CAC  H4   single    0.930  0.020  1.080
 M6N  CAD  H5   single    0.930  0.020  1.080
 M6N  CAE  H6   single    0.930  0.020  1.080
 M6N  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
 M6N  H3   CAA  H2   107.42  3.000
 M6N  H3   CAA  H1   109.06  3.000
 M6N  H2   CAA  H1   109.00  3.000
 M6N  H3   CAA  CAI  110.68  3.000
 M6N  H2   CAA  CAI  110.47  3.000
 M6N  H1   CAA  CAI  110.15  3.000
 M6N  H4   CAC  NAF  116.46  3.000
 M6N  H4   CAC  CAD  120.49  3.000
 M6N  NAF  CAC  CAD  123.06  3.000
 M6N  H5   CAD  CAL  120.95  3.000
 M6N  H5   CAD  CAC  120.77  3.000
 M6N  CAL  CAD  CAC  118.27  3.000
 M6N  H6   CAE  NAF  117.84  3.000
 M6N  H6   CAE  CAK  118.85  3.000
 M6N  NAF  CAE  CAK  123.31  3.000
 M6N  NAH  CAI  NAG  122.90  3.000
 M6N  NAG  CAI  CAA  121.27  3.000
 M6N  NAH  CAI  CAA  115.83  3.000
 M6N  OAB  CAJ  NAH  122.12  3.000
 M6N  NAH  CAJ  CAL  112.55  3.000
 M6N  OAB  CAJ  CAL  125.33  3.000
 M6N  NAG  CAK  CAL  123.48  3.000
 M6N  NAG  CAK  CAE  119.27  3.000
 M6N  CAL  CAK  CAE  117.24  3.000
 M6N  CAK  CAL  CAJ  118.65  3.000
 M6N  CAK  CAL  CAD  119.34  3.000
 M6N  CAJ  CAL  CAD  122.01  3.000
 M6N  CAE  NAF  CAC  118.78  3.000
 M6N  CAK  NAG  CAI  117.29  3.000
 M6N  H7   NAH  CAJ  116.59  3.000
 M6N  H7   NAH  CAI  118.28  3.000
 M6N  CAJ  NAH  CAI  125.13  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
 M6N  CONST_01  CAK  CAL  CAD  CAC    0.00   0.0  0
 M6N  CONST_02  CAK  CAE  NAF  CAC    0.00   0.0  0
 M6N  CONST_03  CAE  CAK  CAL  CAD    0.00   0.0  0
 M6N  CONST_04  CAE  NAF  CAC  CAD    0.00   0.0  0
 M6N  CONST_05  NAF  CAC  CAD  CAL    0.00   0.0  0
 M6N  CONST_06  NAF  CAE  CAK  CAL    0.00   0.0  0
 M6N  CONST_07  CAL  CAJ  NAH  CAI    0.00   0.0  0
 M6N  CONST_08  NAG  CAI  NAH  CAJ    0.00   0.0  0
 M6N  CONST_09  NAH  CAI  NAG  CAK    0.00   0.0  0
 M6N  CONST_10  CAJ  NAH  CAI  CAA  180.00   0.0  0
 M6N  CONST_11  CAK  NAG  CAI  CAA  180.00   0.0  0
 M6N  CONST_12  OAB  CAJ  NAH  CAI  180.00   0.0  0
 M6N  CONST_13  H6   CAE  NAF  CAC  180.00   0.0  0
 M6N  CONST_14  H4   CAC  NAF  CAE  180.00   0.0  0
 M6N  CONST_15  H5   CAD  CAL  CAJ    0.00   0.0  0
 M6N  CONST_16  H7   NAH  CAJ  CAL  180.00   0.0  0
 M6N  Var_01    H1   CAA  CAI  NAG   -1.62  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
 M6N  plan-1  CAA  0.020
 M6N  plan-1  CAC  0.020
 M6N  plan-1  CAD  0.020
 M6N  plan-1  CAE  0.020
 M6N  plan-1  CAI  0.020
 M6N  plan-1  CAJ  0.020
 M6N  plan-1  CAK  0.020
 M6N  plan-1  CAL  0.020
 M6N  plan-1  NAF  0.020
 M6N  plan-1  NAG  0.020
 M6N  plan-1  NAH  0.020
 M6N  plan-1  OAB  0.020
 M6N  plan-1  H5   0.020
 M6N  plan-1  H6   0.020
 M6N  plan-1  H7   0.020
 M6N  plan-1  H4   0.020

