# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:57:12 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 6-methyl-3,9-dihydro-2H-purin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NC(=O)Nc2[nH]cnc12
#
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
 290  290  6-methyl-3,9-dihydro-2H-purin-2-one  ligand  17  11  .  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_290
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
 290  C4    C  CR56  0   0.640  -0.5248   0.8841  -0.0090
 290  C5    C  CR56  0   0.023  -0.7507  -0.4772  -0.0050
 290  C6    C  CR6   0   0.242   0.3786  -1.3170   0.0247
 290  C8    C  CR15  0   0.098  -2.6537   0.4481  -0.0457
 290  N1    N  N     0  -0.498   1.5847  -0.8055   0.0486
 290  N3    N  NR16  0  -0.706   0.7137   1.3994   0.0123
 290  C2    C  CR6   0   0.550   1.8142   0.5455   0.0400
 290  C61   C  CH3   0  -0.733   0.2224  -2.7990   0.0162
 290  N9    N  NR15  0  -0.640  -1.7329   1.4703  -0.0354
 290  N7    N  N     0  -0.432  -2.1033  -0.7241  -0.0284
 290  H8    H  HCR5  0   0.296  -3.7120   0.6557  -0.0655
 290  HN3   H  HNR6  0   0.431   0.8751   2.3979   0.0053
 290  H61   H  HCH3  0   0.268  -0.1228  -3.1283  -0.9658
 290  H61A  H  HCH3  0   0.260   1.1663  -3.2918   0.2355
 290  H61B  H  HCH3  0   0.260  -0.5294  -3.1157   0.7388
 290  HN9   H  HNR5  0   0.439  -1.9395   2.4582  -0.0416
 290  O2    O  O     0  -0.497   2.9385   1.0202   0.0567

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
 290  C4   C5    aromatic  1.380  0.020  1.380
 290  C4   N3    single    1.342  0.020  1.342
 290  C4   N9    aromatic  1.343  0.020  1.343
 290  C5   C6    single    1.408  0.020  1.408
 290  C5   N7    aromatic  1.375  0.020  1.375
 290  C6   N1    double    1.310  0.020  1.310
 290  C6   C61   single    1.490  0.020  1.490
 290  C8   N9    aromatic  1.376  0.020  1.376
 290  C8   N7    aromatic  1.295  0.020  1.295
 290  N1   C2    single    1.370  0.020  1.370
 290  N3   C2    single    1.393  0.020  1.393
 290  O2   C2    double    1.221  0.020  1.221
 290  C8   H8    single    0.930  0.020  1.080
 290  N3   HN3   single    0.860  0.020  1.020
 290  C61  H61   single    0.970  0.020  1.090
 290  C61  H61A  single    0.970  0.020  1.090
 290  C61  H61B  single    0.970  0.020  1.090
 290  N9   HN9   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
 290  N9    C4   N3    131.54  3.000
 290  N9    C4   C5    106.46  3.000
 290  N3    C4   C5    122.00  3.000
 290  N7    C5   C6    133.02  3.000
 290  N7    C5   C4    109.76  3.000
 290  C6    C5   C4    117.22  3.000
 290  C61   C6   N1    119.00  3.000
 290  C61   C6   C5    120.61  3.000
 290  N1    C6   C5    120.39  3.000
 290  H8    C8   N7    126.26  3.000
 290  H8    C8   N9    120.91  3.000
 290  N7    C8   N9    112.82  3.000
 290  C2    N1   C6    122.61  3.000
 290  HN3   N3   C2    118.63  3.000
 290  HN3   N3   C4    121.76  3.000
 290  C2    N3   C4    119.61  3.000
 290  O2    C2   N3    119.31  3.000
 290  O2    C2   N1    122.52  3.000
 290  N3    C2   N1    118.17  3.000
 290  H61B  C61  H61A  109.48  3.000
 290  H61B  C61  H61   106.89  3.000
 290  H61A  C61  H61   108.62  3.000
 290  H61B  C61  C6    110.95  3.000
 290  H61A  C61  C6    111.02  3.000
 290  H61   C61  C6    109.77  3.000
 290  HN9   N9   C8    126.17  3.000
 290  HN9   N9   C4    127.69  3.000
 290  C8    N9   C4    106.14  3.000
 290  C8    N7   C5    104.82  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
 290  CONST_01  C8   N7   C5  C4    0.00   0.0  0
 290  CONST_02  N7   C8   N9  C4    0.00   0.0  0
 290  CONST_03  C8   N9   C4  C5    0.00   0.0  0
 290  CONST_04  N9   C8   N7  C5    0.00   0.0  0
 290  CONST_05  N7   C5   C4  N9    0.00   0.0  0
 290  CONST_06  N1   C2   N3  C4    0.00   0.0  0
 290  CONST_07  N3   C2   N1  C6    0.00   0.0  0
 290  CONST_08  O2   C2   N3  C4  180.00   0.0  0
 290  CONST_09  O2   C2   N1  C6  180.00   0.0  0
 290  CONST_10  H8   C8   N9  C4  180.00   0.0  0
 290  CONST_11  HN9  N9   C4  C5  180.00   0.0  0
 290  CONST_12  HN3  N3   C2  N1  180.00   0.0  0
 290  Var_01    H61  C61  C6  C5   70.91  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
 290  plan-1  C4   0.020
 290  plan-1  C5   0.020
 290  plan-1  C6   0.020
 290  plan-1  C8   0.020
 290  plan-1  N1   0.020
 290  plan-1  N3   0.020
 290  plan-1  C2   0.020
 290  plan-1  C61  0.020
 290  plan-1  N9   0.020
 290  plan-1  N7   0.020
 290  plan-1  H8   0.020
 290  plan-1  HN3  0.020
 290  plan-1  HN9  0.020
 290  plan-1  O2   0.020

