# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:07:10 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-amino-1H-purine-6,8-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=NC(=O)N=C2C(=O)N1
#
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
 OXG  OXG  2-amino-1H-purine-6,8-dione  ligand  15  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OXG
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
 OXG  N9   N  N     0  -0.504   1.3660  -0.0126  -1.4892
 OXG  C8   C  CR5   0   0.497   0.2779  -0.0287  -2.3391
 OXG  N7   N  N     0  -0.387  -1.0068  -0.0322  -1.6069
 OXG  C5   C  CR56  0   0.038  -0.6344  -0.0176  -0.4031
 OXG  C6   C  CR6   0   0.580  -1.4579  -0.0108   0.8257
 OXG  O6   O  O     0  -0.365  -2.6585  -0.0178   0.8607
 OXG  N1   N  NR16  0  -0.731  -0.6631   0.0052   1.9494
 OXG  C2   C  CR6   0   0.753   0.7131   0.0146   1.9495
 OXG  N2   N  NH2   0  -0.775   1.2940   0.0301   3.1239
 OXG  N3   N  N     0  -0.485   1.4812   0.0099   0.8651
 OXG  C4   C  CR56  0   0.408   0.8548  -0.0054  -0.2935
 OXG  O8   O  O     0  -0.366   0.2933  -0.0399  -3.5370
 OXG  H1   H  HNR6  0   0.451  -1.1430   0.0120   2.8428
 OXG  H21  H  HNH2  0   0.442   2.3010   0.0341   3.1727
 OXG  H22  H  HNH2  0   0.444   0.7813   0.0314   3.9914

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
 OXG  N9  C8   single  1.381  0.020  1.381
 OXG  N9  C4   double  1.300  0.020  1.300
 OXG  C8  N7   single  1.479  0.020  1.479
 OXG  C8  O8   double  1.198  0.020  1.198
 OXG  N7  C5   double  1.260  0.020  1.260
 OXG  C5  C6   single  1.479  0.020  1.479
 OXG  C5  C4   single  1.493  0.020  1.493
 OXG  C6  O6   double  1.201  0.020  1.201
 OXG  C6  N1   single  1.376  0.020  1.376
 OXG  N1  C2   single  1.376  0.020  1.376
 OXG  N1  H1   single  0.860  0.020  1.020
 OXG  C2  N2   single  1.310  0.020  1.310
 OXG  C2  N3   double  1.329  0.020  1.329
 OXG  N2  H21  single  0.860  0.020  1.020
 OXG  N2  H22  single  0.860  0.020  1.020
 OXG  N3  C4   single  1.317  0.020  1.317

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
 OXG  C4   N9  C8   104.85  3.000
 OXG  O8   C8  N7   120.41  3.000
 OXG  O8   C8  N9   127.26  3.000
 OXG  N7   C8  N9   112.33  3.000
 OXG  C5   N7  C8   102.49  3.000
 OXG  C4   C5  C6   119.61  3.000
 OXG  C4   C5  N7   111.41  3.000
 OXG  C6   C5  N7   128.98  3.000
 OXG  N1   C6  O6   123.60  3.000
 OXG  N1   C6  C5   110.90  3.000
 OXG  O6   C6  C5   125.50  3.000
 OXG  H1   N1  C2   118.23  3.000
 OXG  H1   N1  C6   116.49  3.000
 OXG  C2   N1  C6   125.28  3.000
 OXG  N3   C2  N2   118.36  3.000
 OXG  N3   C2  N1   125.30  3.000
 OXG  N2   C2  N1   116.33  3.000
 OXG  H22  N2  H21  117.81  3.000
 OXG  H22  N2  C2   123.09  3.000
 OXG  H21  N2  C2   119.10  3.000
 OXG  C4   N3  C2   116.29  3.000
 OXG  N3   C4  C5   122.61  3.000
 OXG  N3   C4  N9   128.46  3.000
 OXG  C5   C4  N9   108.93  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
 OXG  CONST_01  C5   N7  C8  N9    0.00  0.0  0
 OXG  CONST_02  N7   C5  C4  N9    0.00  0.0  0
 OXG  CONST_03  C2   N3  C4  N9  180.00  0.0  0
 OXG  CONST_04  C5   C4  N9  C8    0.00  0.0  0
 OXG  CONST_05  N3   C4  N9  C8  180.00  0.0  0
 OXG  CONST_06  C4   C5  N7  C8    0.00  0.0  0
 OXG  CONST_07  C4   N9  C8  N7    0.00  0.0  0
 OXG  CONST_08  C2   N1  C6  C5    0.00  0.0  0
 OXG  CONST_09  C2   N3  C4  C5    0.00  0.0  0
 OXG  CONST_10  N3   C2  N1  C6    0.00  0.0  0
 OXG  CONST_11  C4   N3  C2  N1    0.00  0.0  0
 OXG  CONST_12  O8   C8  N7  C5  180.00  0.0  0
 OXG  CONST_13  N2   C2  N1  C6  180.00  0.0  0
 OXG  CONST_14  C2   N1  C6  O6  180.00  0.0  0
 OXG  CONST_15  C4   N3  C2  N2  180.00  0.0  0
 OXG  CONST_16  O8   C8  N9  C4  180.00  0.0  0
 OXG  CONST_17  H1   N1  C6  C5  180.00  0.0  0
 OXG  CONST_18  H21  N2  C2  N1  180.00  0.0  0
 OXG  CONST_19  H22  N2  C2  N1    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
 OXG  plan-1  N9   0.020
 OXG  plan-1  C8   0.020
 OXG  plan-1  N7   0.020
 OXG  plan-1  C5   0.020
 OXG  plan-1  C6   0.020
 OXG  plan-1  O6   0.020
 OXG  plan-1  N1   0.020
 OXG  plan-1  C2   0.020
 OXG  plan-1  N2   0.020
 OXG  plan-1  N3   0.020
 OXG  plan-1  C4   0.020
 OXG  plan-1  O8   0.020
 OXG  plan-1  H1   0.020
 OXG  plan-1  H21  0.020
 OXG  plan-1  H22  0.020

