# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:53:46 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=Cc2cnc(C)nc12)N
#
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
 2FQ  2FQ  6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one  ligand  24  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2FQ
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
 2FQ  O    O  O     0  -0.469   2.9592   1.2876   0.0614
 2FQ  C6   C  CR6   0   0.528   1.9786   0.5600   0.0597
 2FQ  C5   C  CR6   0   0.171   2.1297  -0.9093   0.0855
 2FQ  N3   N  NH2   0  -0.841   3.4169  -1.3470   0.1810
 2FQ  C4   C  CR16  0  -0.281   1.0366  -1.7100   0.0633
 2FQ  N1   N  NR6   0  -0.580   0.6967   1.0646   0.0267
 2FQ  C8   C  CH3   0  -0.536   0.5018   2.5101   0.0008
 2FQ  C7   C  CR66  0   0.516  -0.4153   0.2601   0.0245
 2FQ  C3   C  CR66  0  -0.045  -0.2634  -1.1324   0.0403
 2FQ  C2   C  CR16  0  -0.088  -1.4579  -1.8464   0.0254
 2FQ  N    N  N     0  -0.421  -2.6461  -1.2695   0.0005
 2FQ  N2   N  N     0  -0.447  -1.6037   0.8439   0.0030
 2FQ  C1   C  CR6   0   0.347  -2.6742   0.0642  -0.0068
 2FQ  C    C  CH3   0  -0.727  -4.0140   0.7265   0.0030
 2FQ  H1   H  HNH2  0   0.388   4.1321  -0.7202  -0.1500
 2FQ  H2   H  HNH2  0   0.390   3.5851  -2.3133  -0.0453
 2FQ  H3   H  HCR6  0   0.273   1.1382  -2.7888   0.0710
 2FQ  H4   H  HCH3  0   0.270   1.4678   2.9978  -0.0340
 2FQ  H5   H  HCH3  0   0.260  -0.0745   2.7961  -0.8757
 2FQ  H6   H  HCH3  0   0.260  -0.0312   2.8348   0.8916
 2FQ  H7   H  HCR6  0   0.274  -1.4336  -2.9320   0.0307
 2FQ  H8   H  HCH3  0   0.259  -4.3924   0.7928   1.0260
 2FQ  H9   H  HCH3  0   0.249  -3.9545   1.7374  -0.3936
 2FQ  H10  H  HCH3  0   0.251  -4.7376   0.1542  -0.5743

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
 2FQ  C4  C3   single    1.423  0.020  1.423
 2FQ  C4  C5   double    1.355  0.020  1.355
 2FQ  C2  N    aromatic  1.321  0.020  1.321
 2FQ  C2  C3   aromatic  1.392  0.020  1.392
 2FQ  N3  C5   single    1.363  0.020  1.363
 2FQ  N   C1   aromatic  1.334  0.020  1.334
 2FQ  C3  C7   aromatic  1.401  0.020  1.401
 2FQ  C5  C6   single    1.477  0.020  1.477
 2FQ  C1  C    single    1.495  0.020  1.495
 2FQ  C1  N2   aromatic  1.324  0.020  1.324
 2FQ  C7  N2   aromatic  1.324  0.020  1.324
 2FQ  C7  N1   single    1.372  0.020  1.372
 2FQ  C6  N1   single    1.378  0.020  1.378
 2FQ  C6  O    double    1.221  0.020  1.221
 2FQ  N1  C8   single    1.459  0.020  1.459
 2FQ  N3  H1   single    0.890  0.020  1.040
 2FQ  N3  H2   single    0.890  0.020  1.040
 2FQ  C4  H3   single    0.930  0.020  1.080
 2FQ  C8  H4   single    0.970  0.020  1.090
 2FQ  C8  H5   single    0.970  0.020  1.090
 2FQ  C8  H6   single    0.970  0.020  1.090
 2FQ  C2  H7   single    0.930  0.020  1.080
 2FQ  C   H8   single    0.970  0.020  1.090
 2FQ  C   H9   single    0.970  0.020  1.090
 2FQ  C   H10  single    0.970  0.020  1.090

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
 2FQ  N1   C6  C5  117.37  3.000
 2FQ  N1   C6  O   121.93  3.000
 2FQ  C5   C6  O   120.69  3.000
 2FQ  C4   C5  N3  124.97  3.000
 2FQ  N3   C5  C6  114.66  3.000
 2FQ  C4   C5  C6  120.32  3.000
 2FQ  H2   N3  H1  113.89  3.000
 2FQ  H2   N3  C5  116.76  3.000
 2FQ  H1   N3  C5  116.61  3.000
 2FQ  H3   C4  C3  119.34  3.000
 2FQ  H3   C4  C5  120.83  3.000
 2FQ  C3   C4  C5  119.83  3.000
 2FQ  C7   N1  C8  118.19  3.000
 2FQ  C8   N1  C6  119.18  3.000
 2FQ  C7   N1  C6  122.63  3.000
 2FQ  H6   C8  H5  108.78  3.000
 2FQ  H6   C8  H4  109.21  3.000
 2FQ  H5   C8  H4  109.18  3.000
 2FQ  H6   C8  N1  110.29  3.000
 2FQ  H5   C8  N1  110.23  3.000
 2FQ  H4   C8  N1  109.13  3.000
 2FQ  N2   C7  C3  122.39  3.000
 2FQ  N2   C7  N1  117.95  3.000
 2FQ  C3   C7  N1  119.65  3.000
 2FQ  C2   C3  C7  114.63  3.000
 2FQ  C7   C3  C4  120.18  3.000
 2FQ  C2   C3  C4  125.18  3.000
 2FQ  H7   C2  N   117.18  3.000
 2FQ  H7   C2  C3  119.58  3.000
 2FQ  N    C2  C3  123.24  3.000
 2FQ  C1   N   C2  117.10  3.000
 2FQ  C1   N2  C7  117.77  3.000
 2FQ  C    C1  N2  117.62  3.000
 2FQ  N2   C1  N   124.86  3.000
 2FQ  C    C1  N   117.51  3.000
 2FQ  H10  C   H9  109.37  3.000
 2FQ  H10  C   H8  107.35  3.000
 2FQ  H9   C   H8  107.70  3.000
 2FQ  H10  C   C1  111.06  3.000
 2FQ  H9   C   C1  111.13  3.000
 2FQ  H8   C   C1  110.09  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
 2FQ  CONST_01  N   C2  C3  C7    0.00   0.0  0
 2FQ  CONST_02  N   C1  N2  C7    0.00   0.0  0
 2FQ  CONST_03  C1  N   C2  C3    0.00   0.0  0
 2FQ  CONST_04  C1  N2  C7  C3    0.00   0.0  0
 2FQ  CONST_05  N2  C1  N   C2    0.00   0.0  0
 2FQ  CONST_06  N2  C7  C3  C2    0.00   0.0  0
 2FQ  CONST_07  C7  N1  C6  C5    0.00   0.0  0
 2FQ  CONST_08  C   C1  N2  C7  180.00   0.0  0
 2FQ  CONST_09  C   C1  N   C2  180.00   0.0  0
 2FQ  CONST_10  C7  N1  C6  O   180.00   0.0  0
 2FQ  CONST_11  C8  N1  C6  C5  180.00   0.0  0
 2FQ  CONST_12  H7  C2  C3  C4    0.00   0.0  0
 2FQ  CONST_13  C8  N1  C6  O     0.00   0.0  0
 2FQ  Var_01    H1  N3  C5  C6  -24.56  30.0  2
 2FQ  Var_02    H4  C8  N1  C6    2.60  30.0  3
 2FQ  Var_03    H8  C   C1  N    83.39  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
 2FQ  plan-1  O   0.020
 2FQ  plan-1  C6  0.020
 2FQ  plan-1  C5  0.020
 2FQ  plan-1  N3  0.020
 2FQ  plan-1  C4  0.020
 2FQ  plan-1  N1  0.020
 2FQ  plan-1  C8  0.020
 2FQ  plan-1  C7  0.020
 2FQ  plan-1  C3  0.020
 2FQ  plan-1  C2  0.020
 2FQ  plan-1  N   0.020
 2FQ  plan-1  N2  0.020
 2FQ  plan-1  C1  0.020
 2FQ  plan-1  C   0.020
 2FQ  plan-1  H3  0.020
 2FQ  plan-1  H7  0.020

