# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:16 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-amino-3,7-dihydro-2H-purin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)Nc2nc[nH]c12
#
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
 IGA  IGA  6-amino-3,7-dihydro-2H-purin-2-one  ligand  16  11  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IGA
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
 IGA  N1    N  N     0  -0.536  -1.5465   0.8539   0.0151
 IGA  C2    C  CR6   0   0.536  -1.8021  -0.4814   0.0381
 IGA  O2    O  O     0  -0.523  -2.9424  -0.9298   0.0715
 IGA  N3    N  NR16  0  -0.721  -0.7286  -1.3621   0.0240
 IGA  C4    C  CR56  0   0.440   0.5417  -0.8955  -0.0082
 IGA  C5    C  CR56  0   0.140   0.7790   0.4576  -0.0317
 IGA  C6    C  CR6   0   0.480  -0.3237   1.3481  -0.0177
 IGA  N6    N  NH2   0  -0.810  -0.1620   2.6714  -0.0524
 IGA  N7    N  NR15  0  -0.636   2.1500   0.5645  -0.0604
 IGA  C8    C  CR15  0   0.123   2.6319  -0.6840  -0.0532
 IGA  N9    N  N     0  -0.460   1.6870  -1.6052  -0.0213
 IGA  HN3   H  HNR6  0   0.413  -0.9091  -2.3554   0.0479
 IGA  HN6   H  HNH2  0   0.407  -0.9677   3.2670   0.0383
 IGA  HN6A  H  HNH2  0   0.413   0.7423   3.1017   0.0257
 IGA  H8    H  HCR5  0   0.300   3.6913  -0.8844  -0.0724
 IGA  HN7   H  HNR5  0   0.434   2.7085   1.4034  -0.0894

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
 IGA  C6  N1    double    1.319  0.020  1.319
 IGA  N1  C2    single    1.360  0.020  1.360
 IGA  C2  N3    single    1.389  0.020  1.389
 IGA  C2  O2    double    1.226  0.020  1.226
 IGA  C4  N3    single    1.354  0.020  1.354
 IGA  N3  HN3   single    0.860  0.020  1.020
 IGA  C5  C4    aromatic  1.374  0.020  1.374
 IGA  C4  N9    aromatic  1.347  0.020  1.347
 IGA  C6  C5    single    1.417  0.020  1.417
 IGA  N7  C5    aromatic  1.375  0.020  1.375
 IGA  N6  C6    single    1.334  0.020  1.334
 IGA  N6  HN6   single    0.860  0.020  1.020
 IGA  N6  HN6A  single    0.860  0.020  1.020
 IGA  N7  C8    aromatic  1.338  0.020  1.338
 IGA  C8  N9    aromatic  1.320  0.020  1.320
 IGA  C8  H8    single    0.930  0.020  1.080
 IGA  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
 IGA  C6    N1  C2   122.86  3.000
 IGA  N3    C2  O2   119.17  3.000
 IGA  O2    C2  N1   122.31  3.000
 IGA  N3    C2  N1   118.51  3.000
 IGA  HN3   N3  C4   120.49  3.000
 IGA  HN3   N3  C2   119.04  3.000
 IGA  C4    N3  C2   120.47  3.000
 IGA  N9    C4  C5   111.82  3.000
 IGA  N9    C4  N3   128.05  3.000
 IGA  C5    C4  N3   120.13  3.000
 IGA  N7    C5  C6   136.62  3.000
 IGA  N7    C5  C4   104.42  3.000
 IGA  C6    C5  C4   118.96  3.000
 IGA  N6    C6  C5   121.93  3.000
 IGA  N6    C6  N1   119.00  3.000
 IGA  C5    C6  N1   119.07  3.000
 IGA  HN6A  N6  HN6  117.41  3.000
 IGA  HN6A  N6  C6   122.16  3.000
 IGA  HN6   N6  C6   119.21  3.000
 IGA  HN7   N7  C8   125.23  3.000
 IGA  HN7   N7  C5   128.13  3.000
 IGA  C8    N7  C5   106.64  3.000
 IGA  H8    C8  N9   125.03  3.000
 IGA  H8    C8  N7   121.81  3.000
 IGA  N9    C8  N7   113.17  3.000
 IGA  C8    N9  C4   103.95  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
 IGA  CONST_01  C8    N7  C5  C4    0.00  0.0  0
 IGA  CONST_02  N7    C8  N9  C4    0.00  0.0  0
 IGA  CONST_03  C8    N9  C4  C5    0.00  0.0  0
 IGA  CONST_04  N9    C8  N7  C5    0.00  0.0  0
 IGA  CONST_05  N9    C4  C5  N7    0.00  0.0  0
 IGA  CONST_06  C4    N3  C2  N1    0.00  0.0  0
 IGA  CONST_07  C5    C6  N1  C2    0.00  0.0  0
 IGA  CONST_08  C6    N1  C2  N3    0.00  0.0  0
 IGA  CONST_09  N6    C6  N1  C2  180.00  0.0  0
 IGA  CONST_10  C6    N1  C2  O2  180.00  0.0  0
 IGA  CONST_11  C4    N3  C2  O2  180.00  0.0  0
 IGA  CONST_12  HN7   N7  C5  C4  180.00  0.0  0
 IGA  CONST_13  H8    C8  N9  C4  180.00  0.0  0
 IGA  CONST_14  HN3   N3  C2  N1  180.00  0.0  0
 IGA  CONST_15  HN6   N6  C6  N1    0.00  0.0  0
 IGA  CONST_16  HN6A  N6  C6  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
 IGA  plan-1  N1    0.020
 IGA  plan-1  C2    0.020
 IGA  plan-1  O2    0.020
 IGA  plan-1  N3    0.020
 IGA  plan-1  C4    0.020
 IGA  plan-1  C5    0.020
 IGA  plan-1  C6    0.020
 IGA  plan-1  N6    0.020
 IGA  plan-1  N7    0.020
 IGA  plan-1  C8    0.020
 IGA  plan-1  N9    0.020
 IGA  plan-1  HN3   0.020
 IGA  plan-1  HN6   0.020
 IGA  plan-1  HN6A  0.020
 IGA  plan-1  H8    0.020
 IGA  plan-1  HN7   0.020

