# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:17:25 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2N(C)C(=O)NC(=O)c12
#
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
 37T  37T  3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione  ligand  21  13  .  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_37T
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
 37T  O6    O  O     0  -0.457  -5.9569  -0.0154  -0.7629
 37T  C6    C  CR6   0   0.530  -4.7500  -0.1715  -0.7228
 37T  N1    N  NR16  0  -0.743  -4.1611  -1.0928   0.1346
 37T  C5    C  CR56  0   0.119  -3.7508   0.5018  -1.4829
 37T  N7    N  NR5   0  -0.465  -3.8219   1.4834  -2.4413
 37T  C13   C  CH3   0  -0.520  -5.0168   2.1133  -2.9609
 37T  C8    C  CR15  0   0.133  -2.5617   1.7338  -2.8075
 37T  N9    N  N     0  -0.472  -1.6713   0.9959  -2.1654
 37T  C4    C  CR56  0   0.445  -2.4095   0.2322  -1.3448
 37T  N3    N  NR6   0  -0.578  -1.9369  -0.7071  -0.4680
 37T  C12   C  CH3   0  -0.531  -0.5172  -0.9868  -0.3350
 37T  C2    C  CR6   0   0.708  -2.8251  -1.4006   0.3102
 37T  O2    O  O     0  -0.489  -2.4694  -2.2414   1.1134
 37T  HN1   H  HNR6  0   0.426  -4.7931  -1.6195   0.7246
 37T  H131  H  HCH3  0   0.268  -5.6499   1.3798  -3.4534
 37T  H132  H  HCH3  0   0.268  -5.5744   2.5894  -2.1591
 37T  H133  H  HCH3  0   0.268  -4.7216   2.8684  -3.6832
 37T  H8    H  HCR5  0   0.302  -2.3229   2.4728  -3.5575
 37T  H121  H  HCH3  0   0.259  -0.1674  -0.7439   0.6664
 37T  H122  H  HCH3  0   0.269   0.0214  -0.3779  -1.0528
 37T  H123  H  HCH3  0   0.260  -0.3132  -2.0349  -0.5413

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
 37T  O6   C6    double  1.218  0.020  1.218
 37T  C6   N1    single  1.390  0.020  1.390
 37T  C6   C5    single  1.425  0.020  1.425
 37T  N1   C2    single  1.382  0.020  1.382
 37T  N1   HN1   single  0.860  0.020  1.020
 37T  C5   C4    double  1.375  0.020  1.375
 37T  C5   N7    single  1.374  0.020  1.374
 37T  N7   C8    single  1.336  0.020  1.336
 37T  N7   C13   single  1.447  0.020  1.447
 37T  C13  H131  single  0.970  0.020  1.090
 37T  C13  H132  single  0.970  0.020  1.090
 37T  C13  H133  single  0.970  0.020  1.090
 37T  C8   N9    double  1.323  0.020  1.323
 37T  C8   H8    single  0.930  0.020  1.080
 37T  N9   C4    single  1.342  0.020  1.342
 37T  C4   N3    single  1.369  0.020  1.369
 37T  N3   C12   single  1.453  0.020  1.453
 37T  N3   C2    single  1.369  0.020  1.369
 37T  C12  H121  single  0.970  0.020  1.090
 37T  C12  H122  single  0.970  0.020  1.090
 37T  C12  H123  single  0.970  0.020  1.090
 37T  C2   O2    double  1.216  0.020  1.216

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
 37T  C5    C6   N1    110.20  3.000
 37T  C5    C6   O6    128.10  3.000
 37T  N1    C6   O6    121.69  3.000
 37T  HN1   N1   C2    114.43  3.000
 37T  HN1   N1   C6    116.10  3.000
 37T  C2    N1   C6    129.47  3.000
 37T  C4    C5   N7    105.11  3.000
 37T  N7    C5   C6    132.35  3.000
 37T  C4    C5   C6    122.54  3.000
 37T  C8    N7   C13   126.79  3.000
 37T  C13   N7   C5    127.17  3.000
 37T  C8    N7   C5    106.04  3.000
 37T  H133  C13  H132  109.01  3.000
 37T  H133  C13  H131  109.04  3.000
 37T  H132  C13  H131  109.33  3.000
 37T  H133  C13  N7    108.48  3.000
 37T  H132  C13  N7    110.46  3.000
 37T  H131  C13  N7    110.48  3.000
 37T  H8    C8   N9    124.76  3.000
 37T  H8    C8   N7    121.83  3.000
 37T  N9    C8   N7    113.42  3.000
 37T  C4    N9   C8    104.12  3.000
 37T  N3    C4   N9    126.31  3.000
 37T  N3    C4   C5    122.38  3.000
 37T  N9    C4   C5    111.31  3.000
 37T  C2    N3   C12   118.96  3.000
 37T  C2    N3   C4    119.18  3.000
 37T  C12   N3   C4    121.86  3.000
 37T  H123  C12  H122  108.80  3.000
 37T  H123  C12  H121  109.24  3.000
 37T  H122  C12  H121  108.91  3.000
 37T  H123  C12  N3    110.57  3.000
 37T  H122  C12  N3    108.46  3.000
 37T  H121  C12  N3    110.81  3.000
 37T  O2    C2   N3    122.40  3.000
 37T  O2    C2   N1    121.37  3.000
 37T  N3    C2   N1    116.23  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
 37T  CONST_01  N3    C2   N1  C6     0.00   0.0  0
 37T  CONST_02  C4    N3   C2  N1     0.00   0.0  0
 37T  CONST_03  C2    N1   C6  C5     0.00   0.0  0
 37T  CONST_04  C8    N9   C4  C5     0.00   0.0  0
 37T  CONST_05  C2    N3   C4  C5     0.00   0.0  0
 37T  CONST_06  N9    C8   N7  C5     0.00   0.0  0
 37T  CONST_07  N9    C4   C5  N7     0.00   0.0  0
 37T  CONST_08  C4    N9   C8  N7     0.00   0.0  0
 37T  CONST_09  C4    C5   N7  C8     0.00   0.0  0
 37T  CONST_10  N3    C4   N9  C8   180.00   0.0  0
 37T  CONST_11  C2    N3   C4  N9   180.00   0.0  0
 37T  CONST_12  C2    N1   C6  O6   180.00   0.0  0
 37T  CONST_13  O2    C2   N1  C6   180.00   0.0  0
 37T  CONST_14  C12   N3   C2  N1   180.00   0.0  0
 37T  CONST_15  C12   N3   C4  C5   180.00   0.0  0
 37T  CONST_16  C4    C5   N7  C13  180.00   0.0  0
 37T  CONST_17  N9    C8   N7  C13  180.00   0.0  0
 37T  CONST_18  C12   N3   C4  N9     0.00   0.0  0
 37T  CONST_19  O2    C2   N3  C4   180.00   0.0  0
 37T  CONST_20  HN1   N1   C6  C5   180.00   0.0  0
 37T  CONST_21  H8    C8   N7  C5   180.00   0.0  0
 37T  CONST_22  O2    C2   N3  C12    0.00   0.0  0
 37T  Var_01    H131  C13  N7  C5   -62.27  30.0  3
 37T  Var_02    H121  C12  N3  C4   116.93  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
 37T  plan-1  O6   0.020
 37T  plan-1  C6   0.020
 37T  plan-1  N1   0.020
 37T  plan-1  C5   0.020
 37T  plan-1  N7   0.020
 37T  plan-1  C13  0.020
 37T  plan-1  C8   0.020
 37T  plan-1  N9   0.020
 37T  plan-1  C4   0.020
 37T  plan-1  N3   0.020
 37T  plan-1  C12  0.020
 37T  plan-1  C2   0.020
 37T  plan-1  O2   0.020
 37T  plan-1  HN1  0.020
 37T  plan-1  H8   0.020

