# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:20:57 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 8-nitro-3,7-dihydropurine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1
#
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
 8NX  8NX  8-nitro-3,7-dihydropurine-2,6-dione  ligand  17  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8NX
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
 8NX  N1   N  NR16   0  -0.726  -2.6637   0.5520  -0.0164
 8NX  C2   C  CR6    0   0.689  -2.7212  -0.8346  -0.0228
 8NX  O2   O  O      0  -0.455  -3.7750  -1.4275  -0.0319
 8NX  N3   N  NR16   0  -0.725  -1.5058  -1.4658  -0.0180
 8NX  C4   C  CR56   0   0.488  -0.3454  -0.7548  -0.0110
 8NX  C5   C  CR56   0   0.143  -0.3507   0.6205  -0.0086
 8NX  C6   C  CR6    0   0.569  -1.5624   1.3928  -0.0116
 8NX  O6   O  O      0  -0.422  -1.6540   2.5998  -0.0097
 8NX  N7   N  NR15   0  -0.642   0.9575   0.9834  -0.0035
 8NX  C8   C  CR5    0   0.637   1.6433  -0.1624  -0.0026
 8NX  N9   N  N      0  -0.416   0.9030  -1.2416  -0.0073
 8NX  N10  N  N      1   0.331   3.0764  -0.1670   0.0050
 8NX  O11  O  O      0  -0.372   3.6151   0.9150   0.0008
 8NX  O12  O  O     -1  -0.351   3.6274  -1.2346   0.0164
 8NX  HN1  H  HNR6   0   0.411  -3.5668   1.0062  -0.0238
 8NX  HN3  H  HNR6   0   0.413  -1.4914  -2.4738  -0.0275
 8NX  HN7  H  HNR5   0   0.429   1.3307   1.9217  -0.0011

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
 8NX  N1   C2   single    1.388  0.020  1.388
 8NX  N1   C6   single    1.386  0.020  1.386
 8NX  C2   O2   double    1.209  0.020  1.209
 8NX  C2   N3   single    1.369  0.020  1.369
 8NX  N3   C4   single    1.361  0.020  1.361
 8NX  C4   C5   aromatic  1.375  0.020  1.375
 8NX  C4   N9   aromatic  1.340  0.020  1.340
 8NX  C5   C6   single    1.437  0.020  1.437
 8NX  C5   N7   aromatic  1.358  0.020  1.358
 8NX  C6   O6   double    1.210  0.020  1.210
 8NX  N7   C8   aromatic  1.335  0.020  1.335
 8NX  C8   N9   aromatic  1.309  0.020  1.309
 8NX  C8   N10  single    1.433  0.020  1.433
 8NX  N10  O11  double    1.209  0.020  1.209
 8NX  N10  O12  single    1.202  0.020  1.202
 8NX  N1   HN1  single    0.860  0.020  1.020
 8NX  N3   HN3  single    0.860  0.020  1.020
 8NX  N7   HN7  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
 8NX  HN1  N1   C6   115.94  3.000
 8NX  HN1  N1   C2   114.33  3.000
 8NX  C6   N1   C2   129.73  3.000
 8NX  N3   C2   O2   123.20  3.000
 8NX  N3   C2   N1   115.07  3.000
 8NX  O2   C2   N1   121.73  3.000
 8NX  HN3  N3   C4   120.67  3.000
 8NX  HN3  N3   C2   118.26  3.000
 8NX  C4   N3   C2   121.06  3.000
 8NX  N9   C4   C5   111.52  3.000
 8NX  N9   C4   N3   127.20  3.000
 8NX  C5   C4   N3   121.28  3.000
 8NX  N7   C5   C6   131.99  3.000
 8NX  N7   C5   C4   105.28  3.000
 8NX  C6   C5   C4   122.73  3.000
 8NX  O6   C6   C5   126.85  3.000
 8NX  O6   C6   N1   123.02  3.000
 8NX  C5   C6   N1   110.13  3.000
 8NX  HN7  N7   C8   127.41  3.000
 8NX  HN7  N7   C5   127.19  3.000
 8NX  C8   N7   C5   105.40  3.000
 8NX  N10  C8   N9   124.27  3.000
 8NX  N10  C8   N7   121.09  3.000
 8NX  N9   C8   N7   114.65  3.000
 8NX  C8   N9   C4   103.15  3.000
 8NX  O12  N10  O11  126.23  3.000
 8NX  O12  N10  C8   117.49  3.000
 8NX  O11  N10  C8   116.28  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
 8NX  CONST_01  C8   N7   C5  C4    0.00  0.0  0
 8NX  CONST_02  N7   C8   N9  C4    0.00  0.0  0
 8NX  CONST_03  C8   N9   C4  C5    0.00  0.0  0
 8NX  CONST_04  N9   C8   N7  C5    0.00  0.0  0
 8NX  CONST_05  N9   C4   C5  N7    0.00  0.0  0
 8NX  CONST_06  C4   N3   C2  N1    0.00  0.0  0
 8NX  CONST_07  C6   N1   C2  N3    0.00  0.0  0
 8NX  CONST_08  N10  C8   N9  C4  180.00  0.0  0
 8NX  CONST_09  N10  C8   N7  C5  180.00  0.0  0
 8NX  CONST_10  C6   N1   C2  O2  180.00  0.0  0
 8NX  CONST_11  C4   N3   C2  O2  180.00  0.0  0
 8NX  CONST_12  HN7  N7   C5  C4  180.00  0.0  0
 8NX  CONST_13  HN3  N3   C2  N1  180.00  0.0  0
 8NX  CONST_14  HN1  N1   C2  N3  180.00  0.0  0
 8NX  CONST_15  O11  N10  C8  N7    0.00  0.0  0
 8NX  CONST_16  O12  N10  C8  N7  180.00  0.0  0
 8NX  CONST_17  O11  N10  C8  N9  180.00  0.0  0
 8NX  CONST_18  O12  N10  C8  N9    0.00  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
 8NX  plan-1  N1   0.020
 8NX  plan-1  C2   0.020
 8NX  plan-1  O2   0.020
 8NX  plan-1  N3   0.020
 8NX  plan-1  C4   0.020
 8NX  plan-1  C5   0.020
 8NX  plan-1  C6   0.020
 8NX  plan-1  O6   0.020
 8NX  plan-1  N7   0.020
 8NX  plan-1  C8   0.020
 8NX  plan-1  N9   0.020
 8NX  plan-1  N10  0.020
 8NX  plan-1  HN1  0.020
 8NX  plan-1  HN3  0.020
 8NX  plan-1  HN7  0.020
 8NX  plan-2  C8   0.020
 8NX  plan-2  N10  0.020
 8NX  plan-2  O11  0.020
 8NX  plan-2  O12  0.020

