# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:18:35 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]cnc2C(=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
 GUN  GUN  2-amino-1,9-dihydro-6H-purin-6-one  ligand  16  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GUN
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
 GUN  N9    N  NR15  0  -0.644   1.4926   0.0433  -1.7286
 GUN  C8    C  CR15  0   0.088   0.5172   0.0584  -2.6854
 GUN  N7    N  N     0  -0.437  -0.6797   0.0398  -2.1815
 GUN  C5    C  CR56  0  -0.093  -0.4808   0.0112  -0.8246
 GUN  C6    C  CR6   0   0.500  -1.4185  -0.0206   0.2472
 GUN  O6    O  O     0  -0.476  -2.6374  -0.0301   0.1989
 GUN  N1    N  NR16  0  -0.723  -0.7554  -0.0438   1.4806
 GUN  C2    C  CR6   0   0.686   0.5973  -0.0365   1.6693
 GUN  N2    N  NH2   0  -0.832   1.0333  -0.1014   2.9372
 GUN  N3    N  N     0  -0.503   1.4566  -0.0060   0.6822
 GUN  C4    C  CR56  0   0.478   0.8713   0.0129  -0.5250
 GUN  HN9   H  HNR5  0   0.423   2.4881   0.0537  -1.8900
 GUN  H8    H  HCR5  0   0.285   0.7604   0.0828  -3.7362
 GUN  HN1   H  HNR6  0   0.424  -1.3537  -0.0816   2.2959
 GUN  HN21  H  HNH2  0   0.411   2.0144   0.0542   3.0961
 GUN  HN22  H  HNH2  0   0.413   0.4200   0.1176   3.7038

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
 GUN  N9  C8    aromatic  1.366  0.020  1.366
 GUN  N9  C4    aromatic  1.355  0.020  1.355
 GUN  N9  HN9   single    0.860  0.020  1.020
 GUN  C8  N7    aromatic  1.299  0.020  1.299
 GUN  C8  H8    single    0.930  0.020  1.080
 GUN  N7  C5    aromatic  1.372  0.020  1.372
 GUN  C5  C6    single    1.424  0.020  1.424
 GUN  C5  C4    aromatic  1.385  0.020  1.385
 GUN  C6  O6    double    1.220  0.020  1.220
 GUN  C6  N1    single    1.401  0.020  1.401
 GUN  N1  C2    single    1.366  0.020  1.366
 GUN  N1  HN1   single    0.860  0.020  1.020
 GUN  C2  N2    single    1.342  0.020  1.342
 GUN  C2  N3    double    1.309  0.020  1.309
 GUN  N2  HN21  single    0.890  0.020  1.040
 GUN  N2  HN22  single    0.890  0.020  1.040
 GUN  N3  C4    single    1.342  0.020  1.342

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
 GUN  HN9   N9  C4    126.52  3.000
 GUN  HN9   N9  C8    126.32  3.000
 GUN  C4    N9  C8    107.16  3.000
 GUN  H8    C8  N7    125.87  3.000
 GUN  H8    C8  N9    121.42  3.000
 GUN  N7    C8  N9    112.71  3.000
 GUN  C5    N7  C8    104.50  3.000
 GUN  C4    C5  C6    118.68  3.000
 GUN  C4    C5  N7    110.83  3.000
 GUN  C6    C5  N7    130.49  3.000
 GUN  N1    C6  O6    120.52  3.000
 GUN  N1    C6  C5    110.57  3.000
 GUN  O6    C6  C5    128.92  3.000
 GUN  HN1   N1  C2    118.32  3.000
 GUN  HN1   N1  C6    115.48  3.000
 GUN  C2    N1  C6    126.19  3.000
 GUN  N3    C2  N2    120.00  3.000
 GUN  N3    C2  N1    123.10  3.000
 GUN  N2    C2  N1    116.87  3.000
 GUN  HN22  N2  HN21  116.14  3.000
 GUN  HN22  N2  C2    120.75  3.000
 GUN  HN21  N2  C2    117.29  3.000
 GUN  C4    N3  C2    113.10  3.000
 GUN  N3    C4  C5    128.36  3.000
 GUN  N3    C4  N9    126.84  3.000
 GUN  C5    C4  N9    104.81  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
 GUN  CONST_01  C5    N7  C8  N9    0.00  0.0  0
 GUN  CONST_02  N7    C5  C4  N9    0.00  0.0  0
 GUN  CONST_03  C5    C4  N9  C8    0.00  0.0  0
 GUN  CONST_04  C4    C5  N7  C8    0.00  0.0  0
 GUN  CONST_05  C4    N9  C8  N7    0.00  0.0  0
 GUN  CONST_06  C2    N1  C6  C5    0.00  0.0  0
 GUN  CONST_07  N3    C2  N1  C6    0.00  0.0  0
 GUN  CONST_08  C4    N3  C2  N1    0.00  0.0  0
 GUN  CONST_09  N2    C2  N1  C6  180.00  0.0  0
 GUN  CONST_10  C2    N1  C6  O6  180.00  0.0  0
 GUN  CONST_11  C4    N3  C2  N2  180.00  0.0  0
 GUN  CONST_12  HN9   N9  C8  N7  180.00  0.0  0
 GUN  CONST_13  H8    C8  N7  C5  180.00  0.0  0
 GUN  CONST_14  HN1   N1  C6  C5  180.00  0.0  0
 GUN  CONST_15  HN21  N2  C2  N1  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
 GUN  plan-1  N9    0.020
 GUN  plan-1  C8    0.020
 GUN  plan-1  N7    0.020
 GUN  plan-1  C5    0.020
 GUN  plan-1  C6    0.020
 GUN  plan-1  O6    0.020
 GUN  plan-1  N1    0.020
 GUN  plan-1  C2    0.020
 GUN  plan-1  N2    0.020
 GUN  plan-1  N3    0.020
 GUN  plan-1  C4    0.020
 GUN  plan-1  HN9   0.020
 GUN  plan-1  H8    0.020
 GUN  plan-1  HN1   0.020
 GUN  plan-1  HN21  0.020
 GUN  plan-1  HN22  0.020

