# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:55:16 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: 5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2N=C(N)NC(=O)c2n1
#
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
 MOG  MOG  5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one  ligand  18  12  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MOG
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
 MOG  N1    N  NR16  0  -0.726  -0.6452   0.0014  -1.9404
 MOG  C2    C  CR6   0   0.707   0.7181   0.0273  -1.9615
 MOG  N3    N  N     0  -0.501   1.4481   0.0396  -0.8642
 MOG  C4    C  CR56  0   0.477   0.7065   0.0206   0.2340
 MOG  C5    C  CR56  0  -0.100  -0.6547  -0.0065   0.3755
 MOG  C6    C  CR6   0   0.504  -1.4600  -0.0190  -0.7977
 MOG  O6    O  OC    0  -0.466  -2.6735  -0.0432  -0.8983
 MOG  N7    N  N     0  -0.425  -0.9722  -0.0180   1.7183
 MOG  C8    C  CR5   0   0.458   0.1615   0.0019   2.3171
 MOG  O9    O  O     0  -0.429   1.2342   0.0262   1.4671
 MOG  C10   C  CH3   0  -0.763   0.4381   0.0045   3.7726
 MOG  N2    N  NH2   0  -0.827   1.3146   0.0248  -3.1525
 MOG  HN1   H  HNR6  0   0.430  -1.1369  -0.0106  -2.8253
 MOG  H101  H  HCH3  0   0.269   1.5069  -0.0044   3.9712
 MOG  H102  H  HCH3  0   0.275   0.0080   0.8893   4.2413
 MOG  H103  H  HCH3  0   0.275  -0.0073  -0.8703   4.2456
 MOG  HN21  H  HNH2  0   0.420   2.3162   0.1020  -3.1950
 MOG  HN22  H  HNH2  0   0.422   0.8002   0.1031  -4.0129

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
 MOG  N1   C2    aromatic  1.364  0.020  1.364
 MOG  N1   C6    aromatic  1.404  0.020  1.404
 MOG  N1   HN1   single    0.860  0.020  1.020
 MOG  C2   N3    aromatic  1.318  0.020  1.318
 MOG  C2   N2    single    1.332  0.020  1.332
 MOG  N3   C4    aromatic  1.325  0.020  1.325
 MOG  C4   C5    aromatic  1.369  0.020  1.369
 MOG  C4   O9    aromatic  1.341  0.020  1.341
 MOG  C5   C6    aromatic  1.423  0.020  1.423
 MOG  C5   N7    aromatic  1.380  0.020  1.380
 MOG  C6   O6    double    1.218  0.020  1.218
 MOG  N7   C8    aromatic  1.282  0.020  1.282
 MOG  C8   O9    aromatic  1.369  0.020  1.369
 MOG  C8   C10   single    1.482  0.020  1.482
 MOG  C10  H101  single    0.970  0.020  1.090
 MOG  C10  H102  single    0.970  0.020  1.090
 MOG  C10  H103  single    0.970  0.020  1.090
 MOG  N2   HN21  single    0.860  0.020  1.020
 MOG  N2   HN22  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
 MOG  HN1   N1   C6    115.44  3.000
 MOG  HN1   N1   C2    118.18  3.000
 MOG  C6    N1   C2    126.38  3.000
 MOG  N2    C2   N3    119.76  3.000
 MOG  N2    C2   N1    117.48  3.000
 MOG  N3    C2   N1    122.75  3.000
 MOG  C4    N3   C2    112.32  3.000
 MOG  O9    C4   C5    107.23  3.000
 MOG  O9    C4   N3    122.79  3.000
 MOG  C5    C4   N3    129.97  3.000
 MOG  N7    C5   C6    132.22  3.000
 MOG  N7    C5   C4    109.25  3.000
 MOG  C6    C5   C4    118.54  3.000
 MOG  O6    C6   C5    129.21  3.000
 MOG  O6    C6   N1    120.76  3.000
 MOG  C5    C6   N1    110.03  3.000
 MOG  C8    N7   C5    104.53  3.000
 MOG  C10   C8   O9    117.62  3.000
 MOG  C10   C8   N7    128.60  3.000
 MOG  O9    C8   N7    113.78  3.000
 MOG  C8    O9   C4    105.22  3.000
 MOG  H103  C10  H102  107.68  3.000
 MOG  H103  C10  H101  108.42  3.000
 MOG  H102  C10  H101  108.43  3.000
 MOG  H103  C10  C8    110.41  3.000
 MOG  H102  C10  C8    110.50  3.000
 MOG  H101  C10  C8    111.29  3.000
 MOG  HN22  N2   HN21  117.87  3.000
 MOG  HN22  N2   C2    122.41  3.000
 MOG  HN21  N2   C2    118.93  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
 MOG  CONST_01  C4    N3   C2  N1    0.00   0.0  0
 MOG  CONST_02  C4    C5   C6  N1    0.00   0.0  0
 MOG  CONST_03  N7    C5   C6  N1  180.00   0.0  0
 MOG  CONST_04  C5    C6   N1  C2    0.00   0.0  0
 MOG  CONST_05  C5    C4   N3  C2    0.00   0.0  0
 MOG  CONST_06  O9    C4   N3  C2  180.00   0.0  0
 MOG  CONST_07  C6    N1   C2  N3    0.00   0.0  0
 MOG  CONST_08  C6    C5   C4  N3    0.00   0.0  0
 MOG  CONST_09  N7    C5   C4  N3  180.00   0.0  0
 MOG  CONST_10  C8    O9   C4  N3  180.00   0.0  0
 MOG  CONST_11  C8    N7   C5  C4    0.00   0.0  0
 MOG  CONST_12  N7    C8   O9  C4    0.00   0.0  0
 MOG  CONST_13  C8    O9   C4  C5    0.00   0.0  0
 MOG  CONST_14  O9    C8   N7  C5    0.00   0.0  0
 MOG  CONST_15  O9    C4   C5  C6  180.00   0.0  0
 MOG  CONST_16  C8    N7   C5  C6  180.00   0.0  0
 MOG  CONST_17  O9    C4   C5  N7    0.00   0.0  0
 MOG  CONST_18  O6    C6   N1  C2  180.00   0.0  0
 MOG  CONST_19  N2    C2   N3  C4  180.00   0.0  0
 MOG  CONST_20  O6    C6   C5  C4  180.00   0.0  0
 MOG  CONST_21  C10   C8   O9  C4  180.00   0.0  0
 MOG  CONST_22  C10   C8   N7  C5  180.00   0.0  0
 MOG  CONST_23  N2    C2   N1  C6  180.00   0.0  0
 MOG  CONST_24  N7    C5   C6  O6    0.00   0.0  0
 MOG  CONST_25  HN1   N1   C2  N3  180.00   0.0  0
 MOG  CONST_26  HN21  N2   C2  N1  180.00   0.0  0
 MOG  CONST_27  HN22  N2   C2  N1    0.00   0.0  0
 MOG  Var_01    H101  C10  C8  N7  178.40  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
 MOG  plan-1  N1    0.020
 MOG  plan-1  C2    0.020
 MOG  plan-1  N3    0.020
 MOG  plan-1  C4    0.020
 MOG  plan-1  C5    0.020
 MOG  plan-1  C6    0.020
 MOG  plan-1  O6    0.020
 MOG  plan-1  N7    0.020
 MOG  plan-1  C8    0.020
 MOG  plan-1  O9    0.020
 MOG  plan-1  C10   0.020
 MOG  plan-1  N2    0.020
 MOG  plan-1  HN1   0.020
 MOG  plan-2  C2    0.020
 MOG  plan-2  N2    0.020
 MOG  plan-2  HN21  0.020
 MOG  plan-2  HN22  0.020

