# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:19:21 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1,3,7-trimethyl-9~{H}-purine-2,6,8-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=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
 EXU  EXU  1,3,7-trimethyl-9~{H}-purine-2,6,8-trione  ligand  25  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EXU
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
 EXU  C4   C  CR56  0   0.642   0.2437  -0.8661  -0.0245
 EXU  C5   C  CR56  0   0.124   0.5025   0.4665  -0.0067
 EXU  C6   C  CR6   0   0.560  -0.5433   1.4222  -0.0185
 EXU  C8   C  CR5   0   0.648   2.4750  -0.6120   0.0375
 EXU  N1   N  NR6   0  -0.606  -1.8144   0.8191  -0.0427
 EXU  N3   N  NR6   0  -0.594  -1.0001  -1.3943  -0.0670
 EXU  CAK  C  CH3   0  -0.545  -1.2127  -2.8340  -0.0435
 EXU  C2   C  CR6   0   0.758  -2.0830  -0.5362  -0.0427
 EXU  O2   O  O     0  -0.484  -3.2209  -0.9602  -0.0277
 EXU  CAJ  C  CH3   0  -0.529  -2.9892   1.6833  -0.0371
 EXU  O6   O  O     0  -0.470  -0.4095   2.6344  -0.0071
 EXU  N9   N  NR15  0  -0.731   1.4245  -1.5260   0.0029
 EXU  O8   O  O     0  -0.498   3.6605  -0.8873   0.0689
 EXU  N7   N  NR5   0  -0.567   1.8876   0.6156   0.0291
 EXU  CAL  C  CH3   0  -0.518   2.6142   1.8619   0.0746
 EXU  H1   H  HCH3  0   0.273  -1.2216  -3.2095   0.9786
 EXU  H2   H  HCH3  0   0.282  -2.1579  -3.0688  -0.5191
 EXU  H3   H  HCH3  0   0.264  -0.4234  -3.3282  -0.6041
 EXU  H4   H  HCH3  0   0.256  -3.6065   1.4977  -0.9133
 EXU  H5   H  HCH3  0   0.256  -3.5854   1.5185   0.8580
 EXU  H6   H  HCH3  0   0.268  -2.6602   2.7148  -0.0538
 EXU  H7   H  HNR5  0   0.440   1.5678  -2.5248   0.0077
 EXU  H8   H  HCH3  0   0.260   3.6766   1.6379   0.0895
 EXU  H9   H  HCH3  0   0.256   2.3978   2.4707  -0.8004
 EXU  H10  H  HCH3  0   0.255   2.3629   2.4257   0.9706

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
 EXU  CAL  N7   single  1.443  0.020  1.443
 EXU  N7   C8   single  1.361  0.020  1.361
 EXU  N7   C5   single  1.394  0.020  1.394
 EXU  C8   O8   double  1.217  0.020  1.217
 EXU  C8   N9   single  1.393  0.020  1.393
 EXU  O6   C6   double  1.220  0.020  1.220
 EXU  N9   C4   single  1.353  0.020  1.353
 EXU  C5   C4   double  1.358  0.020  1.358
 EXU  C5   C6   single  1.417  0.020  1.417
 EXU  C4   N3   single  1.352  0.020  1.352
 EXU  C6   N1   single  1.407  0.020  1.407
 EXU  N3   C2   single  1.382  0.020  1.382
 EXU  N3   CAK  single  1.456  0.020  1.456
 EXU  N1   CAJ  single  1.458  0.020  1.458
 EXU  N1   C2   single  1.382  0.020  1.382
 EXU  C2   O2   double  1.214  0.020  1.214
 EXU  CAK  H1   single  0.970  0.020  1.090
 EXU  CAK  H2   single  0.970  0.020  1.090
 EXU  CAK  H3   single  0.970  0.020  1.090
 EXU  CAJ  H4   single  0.970  0.020  1.090
 EXU  CAJ  H5   single  0.970  0.020  1.090
 EXU  CAJ  H6   single  0.970  0.020  1.090
 EXU  N9   H7   single  0.860  0.020  1.020
 EXU  CAL  H8   single  0.970  0.020  1.090
 EXU  CAL  H9   single  0.970  0.020  1.090
 EXU  CAL  H10  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
 EXU  N9   C4   N3   127.81  3.000
 EXU  N3   C4   C5   124.00  3.000
 EXU  N9   C4   C5   108.19  3.000
 EXU  N7   C5   C6   131.43  3.000
 EXU  C6   C5   C4   121.42  3.000
 EXU  N7   C5   C4   107.14  3.000
 EXU  O6   C6   N1   121.69  3.000
 EXU  N1   C6   C5   112.20  3.000
 EXU  O6   C6   C5   126.11  3.000
 EXU  N7   C8   O8   128.64  3.000
 EXU  O8   C8   N9   125.92  3.000
 EXU  N7   C8   N9   105.44  3.000
 EXU  CAJ  N1   C2   115.13  3.000
 EXU  C2   N1   C6   126.58  3.000
 EXU  CAJ  N1   C6   118.27  3.000
 EXU  C2   N3   CAK  119.97  3.000
 EXU  CAK  N3   C4   121.35  3.000
 EXU  C2   N3   C4   118.54  3.000
 EXU  H3   CAK  H2   107.96  3.000
 EXU  H3   CAK  H1   109.46  3.000
 EXU  H2   CAK  H1   109.27  3.000
 EXU  H3   CAK  N3   109.59  3.000
 EXU  H2   CAK  N3   109.55  3.000
 EXU  H1   CAK  N3   110.94  3.000
 EXU  O2   C2   N3   121.18  3.000
 EXU  O2   C2   N1   121.64  3.000
 EXU  N3   C2   N1   117.18  3.000
 EXU  H6   CAJ  H5   108.87  3.000
 EXU  H6   CAJ  H4   108.82  3.000
 EXU  H5   CAJ  H4   109.02  3.000
 EXU  H6   CAJ  N1   108.65  3.000
 EXU  H5   CAJ  N1   110.78  3.000
 EXU  H4   CAJ  N1   110.67  3.000
 EXU  H7   N9   C8   122.84  3.000
 EXU  H7   N9   C4   127.37  3.000
 EXU  C8   N9   C4   109.80  3.000
 EXU  CAL  N7   C8   124.15  3.000
 EXU  C8   N7   C5   109.43  3.000
 EXU  CAL  N7   C5   126.41  3.000
 EXU  H10  CAL  H9   109.05  3.000
 EXU  H10  CAL  H8   108.76  3.000
 EXU  H9   CAL  H8   108.72  3.000
 EXU  H10  CAL  N7   110.93  3.000
 EXU  H9   CAL  N7   110.96  3.000
 EXU  H8   CAL  N7   108.36  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
 EXU  CONST_01  N7   C8   N9  C4      0.00   0.0  0
 EXU  CONST_02  C8   N7   C5  C4      0.00   0.0  0
 EXU  CONST_03  N1   C2   N3  C4      0.00   0.0  0
 EXU  CONST_04  N9   C8   N7  C5      0.00   0.0  0
 EXU  CONST_05  C8   N9   C4  C5      0.00   0.0  0
 EXU  CONST_06  C2   N3   C4  C5      0.00   0.0  0
 EXU  CONST_07  C2   N1   C6  C5      0.00   0.0  0
 EXU  CONST_08  N3   C2   N1  C6      0.00   0.0  0
 EXU  CONST_09  N3   C4   N9  C8    180.00   0.0  0
 EXU  CONST_10  N9   C4   N3  C2    180.00   0.0  0
 EXU  CONST_11  N7   C5   C4  N9      0.00   0.0  0
 EXU  CONST_12  O8   C8   N9  C4    180.00   0.0  0
 EXU  CONST_13  CAL  N7   C5  C4    180.00   0.0  0
 EXU  CONST_14  O2   C2   N3  C4    180.00   0.0  0
 EXU  CONST_15  O8   C8   N7  C5    180.00   0.0  0
 EXU  CONST_16  CAK  N3   C4  C5    180.00   0.0  0
 EXU  CONST_17  CAJ  N1   C6  C5    180.00   0.0  0
 EXU  CONST_18  O2   C2   N1  C6    180.00   0.0  0
 EXU  CONST_19  CAK  N3   C2  N1    180.00   0.0  0
 EXU  CONST_20  CAJ  N1   C2  N3    180.00   0.0  0
 EXU  CONST_21  N9   C4   N3  CAK     0.00   0.0  0
 EXU  CONST_22  O6   C6   N1  C2    180.00   0.0  0
 EXU  CONST_23  CAL  N7   C8  N9    180.00   0.0  0
 EXU  CONST_24  H7   N9   C4  C5    180.00   0.0  0
 EXU  CONST_25  O2   C2   N3  CAK     0.00   0.0  0
 EXU  CONST_26  CAJ  N1   C2  O2      0.00   0.0  0
 EXU  CONST_27  O6   C6   N1  CAJ     0.00   0.0  0
 EXU  CONST_28  CAL  N7   C8  O8      0.00   0.0  0
 EXU  Var_01    H1   CAK  N3  C4     84.73  30.0  3
 EXU  Var_02    H8   CAL  N7  C5   -179.73  30.0  3
 EXU  Var_03    H4   CAJ  N1  C6    121.65  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
 EXU  plan-1  C4   0.020
 EXU  plan-1  C5   0.020
 EXU  plan-1  C6   0.020
 EXU  plan-1  C8   0.020
 EXU  plan-1  N1   0.020
 EXU  plan-1  N3   0.020
 EXU  plan-1  CAK  0.020
 EXU  plan-1  C2   0.020
 EXU  plan-1  O2   0.020
 EXU  plan-1  CAJ  0.020
 EXU  plan-1  O6   0.020
 EXU  plan-1  N9   0.020
 EXU  plan-1  O8   0.020
 EXU  plan-1  N7   0.020
 EXU  plan-1  CAL  0.020
 EXU  plan-1  H7   0.020

