# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:31:44 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 8-hydroxy-3,9-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1[nH]c2NC(=O)NC(=O)c2n1
#
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
 8HX  8HX  8-hydroxy-3,9-dihydro-1H-purine-2,6-dione  ligand  16  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8HX
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
 8HX  N1   N  NR16  0  -0.657   1.9695   0.6098  -0.0000
 8HX  C2   C  CR6   0   0.665   2.1194  -0.7577   0.0364
 8HX  O2   O  O     0  -0.441   3.2040  -1.2952   0.1317
 8HX  N3   N  NR16  0  -0.692   0.9489  -1.4690  -0.0726
 8HX  C4   C  CR56  0   0.600  -0.2333  -0.8012  -0.0889
 8HX  C5   C  CR56  0  -0.052  -0.3667   0.5602  -0.0872
 8HX  C6   C  CR6   0   0.503   0.8020   1.3801  -0.0322
 8HX  O6   O  O     0  -0.484   0.8585   2.5948   0.0049
 8HX  N7   N  N     0  -0.370  -1.7012   0.9081  -0.1022
 8HX  C8   C  CR5   0   0.537  -2.3253  -0.2220  -0.1214
 8HX  O8   O  OH1   0  -0.651  -3.6256  -0.4546  -0.1433
 8HX  N9   N  NR15  0  -0.695  -1.4849  -1.3062  -0.1229
 8HX  HAC  H  HNR6  0   0.382   2.8383   1.1279   0.0388
 8HX  H1   H  HNR6  0   0.443   0.9796  -2.4589   0.1270
 8HX  HAA  H  HOH1  0   0.499  -4.1109   0.3665  -0.2972
 8HX  HAB  H  HNR5  0   0.415  -1.7590  -2.2788  -0.1274

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
 8HX  O6  C6   double    1.217  0.020  1.217
 8HX  C6  N1   single    1.399  0.020  1.399
 8HX  C6  C5   single    1.429  0.020  1.429
 8HX  N1  C2   single    1.376  0.020  1.376
 8HX  C5  N7   aromatic  1.379  0.020  1.379
 8HX  C5  C4   aromatic  1.368  0.020  1.368
 8HX  N7  C8   aromatic  1.291  0.020  1.291
 8HX  C2  O2   double    1.214  0.020  1.214
 8HX  C2  N3   single    1.374  0.020  1.374
 8HX  C4  N3   single    1.358  0.020  1.358
 8HX  C4  N9   aromatic  1.350  0.020  1.350
 8HX  C8  O8   single    1.321  0.020  1.321
 8HX  C8  N9   aromatic  1.372  0.020  1.372
 8HX  N1  HAC  single    0.860  0.020  1.020
 8HX  N3  H1   single    0.860  0.020  1.020
 8HX  O8  HAA  single    0.850  0.020  0.980
 8HX  N9  HAB  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
 8HX  HAC  N1  C6  115.80  3.000
 8HX  HAC  N1  C2  114.46  3.000
 8HX  C6   N1  C2  129.69  3.000
 8HX  N3   C2  O2  122.55  3.000
 8HX  N3   C2  N1  114.80  3.000
 8HX  O2   C2  N1  122.63  3.000
 8HX  H1   N3  C4  120.71  3.000
 8HX  H1   N3  C2  117.75  3.000
 8HX  C4   N3  C2  119.21  3.000
 8HX  N9   C4  C5  106.38  3.000
 8HX  N9   C4  N3  128.57  3.000
 8HX  C5   C4  N3  125.05  3.000
 8HX  N7   C5  C6  130.33  3.000
 8HX  N7   C5  C4  110.20  3.000
 8HX  C6   C5  C4  119.44  3.000
 8HX  O6   C6  C5  127.75  3.000
 8HX  C5   C6  N1  111.57  3.000
 8HX  O6   C6  N1  120.68  3.000
 8HX  C8   N7  C5  104.31  3.000
 8HX  N9   C8  O8  117.63  3.000
 8HX  N9   C8  N7  113.31  3.000
 8HX  O8   C8  N7  129.06  3.000
 8HX  HAA  O8  C8  110.33  3.000
 8HX  HAB  N9  C8  126.48  3.000
 8HX  HAB  N9  C4  127.71  3.000
 8HX  C8   N9  C4  105.80  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
 8HX  CONST_01  C8   N7  C5  C4    0.00  0.0  0
 8HX  CONST_02  N7   C8  N9  C4    0.00  0.0  0
 8HX  CONST_03  N9   C8  N7  C5    0.00  0.0  0
 8HX  CONST_04  C8   N9  C4  C5    0.00  0.0  0
 8HX  CONST_05  N9   C4  C5  N7    0.00  0.0  0
 8HX  CONST_06  C4   N3  C2  N1    0.00  0.0  0
 8HX  CONST_07  C6   N1  C2  N3    0.00  0.0  0
 8HX  CONST_08  O8   C8  N9  C4  180.00  0.0  0
 8HX  CONST_09  O8   C8  N7  C5  180.00  0.0  0
 8HX  CONST_10  C6   N1  C2  O2  180.00  0.0  0
 8HX  CONST_11  C4   N3  C2  O2  180.00  0.0  0
 8HX  CONST_12  HAB  N9  C4  N3    0.00  0.0  0
 8HX  CONST_13  H1   N3  C2  N1  180.00  0.0  0
 8HX  CONST_14  HAC  N1  C2  N3  180.00  0.0  0

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
 8HX  plan-1  N1   0.020
 8HX  plan-1  C2   0.020
 8HX  plan-1  O2   0.020
 8HX  plan-1  N3   0.020
 8HX  plan-1  C4   0.020
 8HX  plan-1  C5   0.020
 8HX  plan-1  C6   0.020
 8HX  plan-1  O6   0.020
 8HX  plan-1  N7   0.020
 8HX  plan-1  C8   0.020
 8HX  plan-1  O8   0.020
 8HX  plan-1  N9   0.020
 8HX  plan-1  HAC  0.020
 8HX  plan-1  H1   0.020
 8HX  plan-1  HAB  0.020

