# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:50:01 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2nc[nH]c2C1=O
#
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
 TEP  TEP  1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione  ligand  21  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TEP
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
 TEP  C1   C  CH3   0  -0.525   1.2531  -0.0195   2.7359
 TEP  N1   N  NR6   0  -0.604   0.6469   0.0018   1.4094
 TEP  C2   C  CR6   0   0.755  -0.7447  -0.0292   1.3914
 TEP  O2   O  OC    0  -0.492  -1.3791  -0.1401   2.4226
 TEP  N3   N  NR6   0  -0.590  -1.3720   0.0789   0.1758
 TEP  C3   C  CH3   0  -0.532  -2.8242   0.0193   0.1215
 TEP  C4   C  CR56  0   0.441  -0.6208   0.0756  -0.9640
 TEP  C5   C  CR56  0   0.122   0.7474   0.0457  -0.9179
 TEP  C6   C  CR6   0   0.548   1.4895  -0.0010   0.2936
 TEP  O6   O  OC    0  -0.467   2.7036  -0.0412   0.3858
 TEP  N7   N  NR15  0  -0.622   1.1410   0.0403  -2.2308
 TEP  C8   C  CR15  0   0.134   0.0264   0.0739  -2.9661
 TEP  N9   N  N     0  -0.465  -1.0724   0.0934  -2.2320
 TEP  H11  H  HCH3  0   0.254   1.1331  -0.9965   3.2044
 TEP  H12  H  HCH3  0   0.264   2.3101   0.1977   2.6402
 TEP  H13  H  HCH3  0   0.257   0.7936   0.7343   3.3693
 TEP  H31  H  HCH3  0   0.263  -3.2526   0.6534   0.8915
 TEP  H32  H  HCH3  0   0.266  -3.1462   0.3832  -0.8488
 TEP  H33  H  HCH3  0   0.257  -3.1817  -1.0017   0.2530
 TEP  HN7  H  HNR5  0   0.435   2.0878   0.0494  -2.5798
 TEP  H8   H  HCR5  0   0.300   0.0482   0.0815  -4.0442

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
 TEP  C1  N1   single    1.459  0.020  1.459
 TEP  C1  H11  single    0.970  0.020  1.090
 TEP  C1  H12  single    0.970  0.020  1.090
 TEP  C1  H13  single    0.970  0.020  1.090
 TEP  N1  C2   aromatic  1.392  0.020  1.392
 TEP  N1  C6   aromatic  1.398  0.020  1.398
 TEP  C2  O2   double    1.216  0.020  1.216
 TEP  C2  N3   aromatic  1.372  0.020  1.372
 TEP  N3  C3   single    1.454  0.020  1.454
 TEP  N3  C4   aromatic  1.365  0.020  1.365
 TEP  C3  H31  single    0.970  0.020  1.090
 TEP  C3  H32  single    0.970  0.020  1.090
 TEP  C3  H33  single    0.970  0.020  1.090
 TEP  C4  C5   aromatic  1.369  0.020  1.369
 TEP  C4  N9   aromatic  1.346  0.020  1.346
 TEP  C5  C6   aromatic  1.421  0.020  1.421
 TEP  C5  N7   aromatic  1.371  0.020  1.371
 TEP  C6  O6   double    1.218  0.020  1.218
 TEP  N7  C8   aromatic  1.336  0.020  1.336
 TEP  N7  HN7  single    0.860  0.020  1.020
 TEP  C8  N9   aromatic  1.322  0.020  1.322
 TEP  C8  H8   single    0.930  0.020  1.080

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
 TEP  H13  C1  H12  108.97  3.000
 TEP  H13  C1  H11  108.94  3.000
 TEP  H12  C1  H11  108.97  3.000
 TEP  H13  C1  N1   110.14  3.000
 TEP  H12  C1  N1   108.80  3.000
 TEP  H11  C1  N1   110.99  3.000
 TEP  C6   N1  C2   126.30  3.000
 TEP  C6   N1  C1   118.38  3.000
 TEP  C2   N1  C1   115.27  3.000
 TEP  N3   C2  O2   121.33  3.000
 TEP  N3   C2  N1   117.82  3.000
 TEP  O2   C2  N1   120.85  3.000
 TEP  C4   N3  C3   121.21  3.000
 TEP  C4   N3  C2   119.20  3.000
 TEP  C3   N3  C2   119.10  3.000
 TEP  H33  C3  H32  108.94  3.000
 TEP  H33  C3  H31  109.40  3.000
 TEP  H32  C3  H31  108.74  3.000
 TEP  H33  C3  N3   111.19  3.000
 TEP  H32  C3  N3   108.42  3.000
 TEP  H31  C3  N3   110.10  3.000
 TEP  N9   C4  C5   111.54  3.000
 TEP  N9   C4  N3   127.00  3.000
 TEP  C5   C4  N3   121.45  3.000
 TEP  N7   C5  C6   131.78  3.000
 TEP  N7   C5  C4   104.76  3.000
 TEP  C6   C5  C4   123.44  3.000
 TEP  O6   C6  C5   125.86  3.000
 TEP  O6   C6  N1   122.70  3.000
 TEP  C5   C6  N1   111.44  3.000
 TEP  HN7  N7  C8   126.32  3.000
 TEP  HN7  N7  C5   126.92  3.000
 TEP  C8   N7  C5   106.71  3.000
 TEP  H8   C8  N9   124.89  3.000
 TEP  H8   C8  N7   122.26  3.000
 TEP  N9   C8  N7   112.86  3.000
 TEP  C8   N9  C4   104.13  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
 TEP  CONST_01  C4   N3  C2  N1    0.00   0.0  0
 TEP  CONST_02  C4   C5  C6  N1    0.00   0.0  0
 TEP  CONST_03  N7   C5  C6  N1  180.00   0.0  0
 TEP  CONST_04  C5   C6  N1  C2    0.00   0.0  0
 TEP  CONST_05  C5   C4  N3  C2    0.00   0.0  0
 TEP  CONST_06  N9   C4  N3  C2  180.00   0.0  0
 TEP  CONST_07  C6   N1  C2  N3    0.00   0.0  0
 TEP  CONST_08  C6   C5  C4  N3    0.00   0.0  0
 TEP  CONST_09  N7   C5  C4  N3  180.00   0.0  0
 TEP  CONST_10  C8   N9  C4  N3  180.00   0.0  0
 TEP  CONST_11  C8   N7  C5  C4    0.00   0.0  0
 TEP  CONST_12  N7   C8  N9  C4    0.00   0.0  0
 TEP  CONST_13  C8   N9  C4  C5    0.00   0.0  0
 TEP  CONST_14  N9   C8  N7  C5    0.00   0.0  0
 TEP  CONST_15  N9   C4  C5  C6  180.00   0.0  0
 TEP  CONST_16  C8   N7  C5  C6  180.00   0.0  0
 TEP  CONST_17  N9   C4  C5  N7    0.00   0.0  0
 TEP  CONST_18  N3   C2  N1  C1  180.00   0.0  0
 TEP  CONST_19  C5   C6  N1  C1  180.00   0.0  0
 TEP  CONST_20  C3   N3  C2  N1  180.00   0.0  0
 TEP  CONST_21  O6   C6  N1  C2  180.00   0.0  0
 TEP  CONST_22  C6   N1  C2  O2  180.00   0.0  0
 TEP  CONST_23  C4   N3  C2  O2  180.00   0.0  0
 TEP  CONST_24  C5   C4  N3  C3  180.00   0.0  0
 TEP  CONST_25  N9   C4  N3  C3    0.00   0.0  0
 TEP  CONST_26  O6   C6  C5  C4  180.00   0.0  0
 TEP  CONST_27  N7   C5  C6  O6    0.00   0.0  0
 TEP  CONST_28  HN7  N7  C5  C4  180.00   0.0  0
 TEP  CONST_29  H8   C8  N9  C4  180.00   0.0  0
 TEP  CONST_30  O2   C2  N1  C1    0.00   0.0  0
 TEP  CONST_31  O6   C6  N1  C1    0.00   0.0  0
 TEP  CONST_32  C3   N3  C2  O2    0.00   0.0  0
 TEP  Var_01    H11  C1  N1  C2   70.82  30.0  2
 TEP  Var_02    H31  C3  N3  C2   46.10  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
 TEP  plan-1  C1   0.020
 TEP  plan-1  N1   0.020
 TEP  plan-1  C2   0.020
 TEP  plan-1  O2   0.020
 TEP  plan-1  N3   0.020
 TEP  plan-1  C3   0.020
 TEP  plan-1  C4   0.020
 TEP  plan-1  C5   0.020
 TEP  plan-1  C6   0.020
 TEP  plan-1  O6   0.020
 TEP  plan-1  N7   0.020
 TEP  plan-1  C8   0.020
 TEP  plan-1  N9   0.020
 TEP  plan-1  HN7  0.020
 TEP  plan-1  H8   0.020

