# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 04:17:34 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2N(C)C(=O)N(C)C(=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
 CFF  CFF  1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione  ligand  24  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CFF
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
 CFF  N1    N  NR6   0  -0.602   1.0616  -0.0220  -1.3095
 CFF  C2    C  CR6   0   0.723  -0.2241  -0.0013  -1.8510
 CFF  C10   C  CH3   0  -0.532   2.1903  -0.0448  -2.2342
 CFF  C6    C  CR6   0   0.570   1.4007  -0.0180   0.0468
 CFF  N3    N  NR6   0  -0.586  -1.2714   0.0179  -0.9638
 CFF  O11   O  OC    0  -0.489  -0.4059  -0.0017  -3.0537
 CFF  C12   C  CH3   0  -0.534  -2.6493   0.0444  -1.4252
 CFF  C4    C  CR56  0   0.435  -1.0219   0.0255   0.3776
 CFF  C5    C  CR56  0   0.144   0.2510   0.0088   0.8825
 CFF  N9    N  N     0  -0.469  -1.9426   0.0483   1.3549
 CFF  O13   O  OC    0  -0.467   2.5643  -0.0353   0.4076
 CFF  N7    N  NR5   0  -0.468   0.0945   0.0217   2.2477
 CFF  C8    C  CR15  0   0.126  -1.2246   0.0456   2.4660
 CFF  C14   C  CH3   0  -0.520   1.1370   0.0166   3.2517
 CFF  H101  H  HCH3  0   0.270   1.8222  -0.0480  -3.2514
 CFF  H102  H  HCH3  0   0.255   2.8173   0.8326  -2.0897
 CFF  H103  H  HCH3  0   0.255   2.7929  -0.9366  -2.0754
 CFF  H121  H  HCH3  0   0.272  -2.6699  -0.0254  -2.5058
 CFF  H122  H  HCH3  0   0.258  -3.1988  -0.7952  -1.0045
 CFF  H123  H  HCH3  0   0.258  -3.1313   0.9713  -1.1193
 CFF  H81   H  HCR5  0   0.300  -1.6356   0.0602   3.4641
 CFF  H141  H  HCH3  0   0.267   1.7489  -0.8768   3.1599
 CFF  H142  H  HCH3  0   0.267   1.7674   0.8960   3.1496
 CFF  H143  H  HCH3  0   0.268   0.6711   0.0270   4.2325

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
 CFF  N1   C2    aromatic  1.395  0.020  1.395
 CFF  N1   C10   single    1.459  0.020  1.459
 CFF  N1   C6    aromatic  1.398  0.020  1.398
 CFF  C2   N3    aromatic  1.373  0.020  1.373
 CFF  C2   O11   double    1.216  0.020  1.216
 CFF  C10  H101  single    0.970  0.020  1.090
 CFF  C10  H102  single    0.970  0.020  1.090
 CFF  C10  H103  single    0.970  0.020  1.090
 CFF  C6   C5    aromatic  1.422  0.020  1.422
 CFF  C6   O13   double    1.218  0.020  1.218
 CFF  N3   C12   single    1.453  0.020  1.453
 CFF  N3   C4    aromatic  1.364  0.020  1.364
 CFF  C12  H121  single    0.970  0.020  1.090
 CFF  C12  H122  single    0.970  0.020  1.090
 CFF  C12  H123  single    0.970  0.020  1.090
 CFF  C4   C5    aromatic  1.370  0.020  1.370
 CFF  C4   N9    aromatic  1.343  0.020  1.343
 CFF  C5   N7    aromatic  1.374  0.020  1.374
 CFF  N9   C8    aromatic  1.323  0.020  1.323
 CFF  N7   C8    aromatic  1.337  0.020  1.337
 CFF  N7   C14   single    1.447  0.020  1.447
 CFF  C8   H81   single    0.930  0.020  1.080
 CFF  C14  H141  single    0.970  0.020  1.090
 CFF  C14  H142  single    0.970  0.020  1.090
 CFF  C14  H143  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
 CFF  C6    N1   C10   115.29  3.000
 CFF  C6    N1   C2    126.87  3.000
 CFF  C10   N1   C2    117.84  3.000
 CFF  O11   C2   N3    121.67  3.000
 CFF  O11   C2   N1    121.43  3.000
 CFF  N3    C2   N1    116.90  3.000
 CFF  H103  C10  H102  108.81  3.000
 CFF  H103  C10  H101  108.86  3.000
 CFF  H102  C10  H101  108.87  3.000
 CFF  H103  C10  N1    110.41  3.000
 CFF  H102  C10  N1    110.42  3.000
 CFF  H101  C10  N1    109.44  3.000
 CFF  O13   C6   C5    126.76  3.000
 CFF  O13   C6   N1    121.26  3.000
 CFF  C5    C6   N1    111.98  3.000
 CFF  C4    N3   C12   119.04  3.000
 CFF  C4    N3   C2    119.74  3.000
 CFF  C12   N3   C2    121.22  3.000
 CFF  H123  C12  H122  108.95  3.000
 CFF  H123  C12  H121  109.08  3.000
 CFF  H122  C12  H121  109.05  3.000
 CFF  H123  C12  N3    110.25  3.000
 CFF  H122  C12  N3    110.00  3.000
 CFF  H121  C12  N3    109.49  3.000
 CFF  N9    C4   C5    111.66  3.000
 CFF  N9    C4   N3    126.17  3.000
 CFF  C5    C4   N3    122.16  3.000
 CFF  N7    C5   C4    105.09  3.000
 CFF  N7    C5   C6    132.56  3.000
 CFF  C4    C5   C6    122.36  3.000
 CFF  C8    N9   C4    103.83  3.000
 CFF  C14   N7   C8    126.68  3.000
 CFF  C14   N7   C5    127.38  3.000
 CFF  C8    N7   C5    105.94  3.000
 CFF  H81   C8   N7    121.79  3.000
 CFF  H81   C8   N9    124.74  3.000
 CFF  N7    C8   N9    113.47  3.000
 CFF  H143  C14  H142  109.02  3.000
 CFF  H143  C14  H141  109.01  3.000
 CFF  H142  C14  H141  109.31  3.000
 CFF  H143  C14  N7    108.51  3.000
 CFF  H142  C14  N7    110.48  3.000
 CFF  H141  C14  N7    110.48  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
 CFF  CONST_01  C4    N3   C2  N1     0.00   0.0  0
 CFF  CONST_02  C4    C5   C6  N1     0.00   0.0  0
 CFF  CONST_03  N7    C5   C6  N1   180.00   0.0  0
 CFF  CONST_04  C5    C6   N1  C2     0.00   0.0  0
 CFF  CONST_05  C5    C4   N3  C2     0.00   0.0  0
 CFF  CONST_06  N9    C4   N3  C2   180.00   0.0  0
 CFF  CONST_07  N3    C2   N1  C6     0.00   0.0  0
 CFF  CONST_08  N3    C4   C5  C6     0.00   0.0  0
 CFF  CONST_09  N9    C4   C5  C6   180.00   0.0  0
 CFF  CONST_10  C8    N7   C5  C6   180.00   0.0  0
 CFF  CONST_11  N7    C5   C4  N3   180.00   0.0  0
 CFF  CONST_12  C8    N9   C4  N3   180.00   0.0  0
 CFF  CONST_13  C8    N7   C5  C4     0.00   0.0  0
 CFF  CONST_14  N7    C8   N9  C4     0.00   0.0  0
 CFF  CONST_15  C8    N9   C4  C5     0.00   0.0  0
 CFF  CONST_16  N9    C8   N7  C5     0.00   0.0  0
 CFF  CONST_17  N7    C5   C4  N9     0.00   0.0  0
 CFF  CONST_18  C12   N3   C2  N1   180.00   0.0  0
 CFF  CONST_19  O13   C6   N1  C2   180.00   0.0  0
 CFF  CONST_20  N3    C2   N1  C10  180.00   0.0  0
 CFF  CONST_21  C5    C6   N1  C10  180.00   0.0  0
 CFF  CONST_22  O11   C2   N1  C6   180.00   0.0  0
 CFF  CONST_23  C14   N7   C5  C6     0.00   0.0  0
 CFF  CONST_24  C4    N3   C2  O11  180.00   0.0  0
 CFF  CONST_25  C5    C4   N3  C12  180.00   0.0  0
 CFF  CONST_26  N9    C4   N3  C12    0.00   0.0  0
 CFF  CONST_27  O13   C6   C5  C4   180.00   0.0  0
 CFF  CONST_28  C14   N7   C5  C4   180.00   0.0  0
 CFF  CONST_29  C14   N7   C8  N9   180.00   0.0  0
 CFF  CONST_30  N7    C5   C6  O13    0.00   0.0  0
 CFF  CONST_31  H81   C8   N9  C4   180.00   0.0  0
 CFF  CONST_32  O11   C2   N1  C10    0.00   0.0  0
 CFF  CONST_33  O13   C6   N1  C10    0.00   0.0  0
 CFF  CONST_34  C12   N3   C2  O11    0.00   0.0  0
 CFF  Var_01    H101  C10  N1  C2    -0.36  30.0  2
 CFF  Var_02    H121  C12  N3  C2     3.99  30.0  2
 CFF  Var_03    H141  C14  N7  C5   -60.36  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
 CFF  plan-1  N1   0.020
 CFF  plan-1  C2   0.020
 CFF  plan-1  C10  0.020
 CFF  plan-1  C6   0.020
 CFF  plan-1  N3   0.020
 CFF  plan-1  O11  0.020
 CFF  plan-1  C12  0.020
 CFF  plan-1  C4   0.020
 CFF  plan-1  C5   0.020
 CFF  plan-1  N9   0.020
 CFF  plan-1  O13  0.020
 CFF  plan-1  N7   0.020
 CFF  plan-1  C8   0.020
 CFF  plan-1  C14  0.020
 CFF  plan-1  H81  0.020

