# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:28:37 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-8-iodo-1,9-dihydro-6H-purin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]c(I)nc2C(=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
 8IG  8IG  2-amino-8-iodo-1,9-dihydro-6H-purin-6-one  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_8IG
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
 8IG  I     I  I     0   0.142   0.1491  -0.0271  -2.5568
 8IG  O6    O  O     0  -0.469  -2.6245   0.0197   2.8439
 8IG  C8    C  CR5   0   0.127   0.0316  -0.0131  -0.4897
 8IG  N9    N  NR15  0  -0.643   1.1538  -0.0110   0.2906
 8IG  N1    N  NR16  0  -0.726  -0.5642   0.0172   3.8163
 8IG  C2    C  CR6   0   0.701   0.8018   0.0108   3.7887
 8IG  N3    N  N     0  -0.504   1.4957   0.0042   2.6752
 8IG  C4    C  CR56  0   0.494   0.7274  -0.0014   1.5801
 8IG  C5    C  CR56  0  -0.095  -0.6540   0.0025   1.4980
 8IG  C6    C  CR6   0   0.511  -1.4140   0.0136   2.7038
 8IG  N7    N  N     0  -0.400  -1.0666  -0.0051   0.1888
 8IG  HN9   H  HNR5  0   0.433   2.1141  -0.0178  -0.0208
 8IG  HN21  H  HNH2  0   0.416   2.4334   0.0808   4.9767
 8IG  HN22  H  HNH2  0   0.418   0.9455   0.1264   5.8345
 8IG  HN11  H  HNR6  0   0.427  -1.0247   0.0197   4.7180
 8IG  N2    N  NH2   0  -0.832   1.4324  -0.0128   4.9662

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
 8IG  I   C8    single    2.070  0.020  2.070
 8IG  O6  C6    double    1.219  0.020  1.219
 8IG  C8  N9    aromatic  1.367  0.020  1.367
 8IG  C8  N7    aromatic  1.291  0.020  1.291
 8IG  N9  C4    aromatic  1.358  0.020  1.358
 8IG  N9  HN9   single    0.860  0.020  1.020
 8IG  N2  C2    single    1.336  0.020  1.336
 8IG  N2  HN21  single    0.860  0.020  1.020
 8IG  N2  HN22  single    0.860  0.020  1.020
 8IG  N1  C2    single    1.366  0.020  1.366
 8IG  N1  C6    single    1.400  0.020  1.400
 8IG  N1  HN11  single    0.860  0.020  1.020
 8IG  C2  N3    double    1.312  0.020  1.312
 8IG  N3  C4    single    1.338  0.020  1.338
 8IG  C4  C5    aromatic  1.384  0.020  1.384
 8IG  C5  C6    single    1.425  0.020  1.425
 8IG  C5  N7    aromatic  1.373  0.020  1.373

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
 8IG  N7    C8  N9    113.48  3.000
 8IG  N7    C8  I     124.97  3.000
 8IG  N9    C8  I     121.56  3.000
 8IG  HN9   N9  C4    126.27  3.000
 8IG  HN9   N9  C8    127.22  3.000
 8IG  C4    N9  C8    106.51  3.000
 8IG  HN11  N1  C6    115.57  3.000
 8IG  HN11  N1  C2    118.21  3.000
 8IG  C6    N1  C2    126.21  3.000
 8IG  N3    C2  N1    123.09  3.000
 8IG  N3    C2  N2    119.88  3.000
 8IG  N1    C2  N2    117.02  3.000
 8IG  C4    N3  C2    113.01  3.000
 8IG  C5    C4  N3    128.45  3.000
 8IG  C5    C4  N9    104.90  3.000
 8IG  N3    C4  N9    126.65  3.000
 8IG  N7    C5  C6    130.28  3.000
 8IG  N7    C5  C4    110.89  3.000
 8IG  C6    C5  C4    118.83  3.000
 8IG  C5    C6  N1    110.40  3.000
 8IG  C5    C6  O6    128.83  3.000
 8IG  N1    C6  O6    120.77  3.000
 8IG  C5    N7  C8    104.22  3.000
 8IG  HN22  N2  HN21  117.41  3.000
 8IG  HN22  N2  C2    122.02  3.000
 8IG  HN21  N2  C2    118.52  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
 8IG  CONST_01  C5    C4  N9  C8    0.00  0.0  0
 8IG  CONST_02  C4    C5  N7  C8    0.00  0.0  0
 8IG  CONST_03  C5    N7  C8  N9    0.00  0.0  0
 8IG  CONST_04  N7    C5  C4  N9    0.00  0.0  0
 8IG  CONST_05  N7    C8  N9  C4    0.00  0.0  0
 8IG  CONST_06  C4    N3  C2  N1    0.00  0.0  0
 8IG  CONST_07  C5    C6  N1  C2    0.00  0.0  0
 8IG  CONST_08  C6    N1  C2  N3    0.00  0.0  0
 8IG  CONST_09  C4    N9  C8  I   180.00  0.0  0
 8IG  CONST_10  C5    N7  C8  I   180.00  0.0  0
 8IG  CONST_11  C2    N1  C6  O6  180.00  0.0  0
 8IG  CONST_12  C6    N1  C2  N2  180.00  0.0  0
 8IG  CONST_13  C4    N3  C2  N2  180.00  0.0  0
 8IG  CONST_14  HN9   N9  C4  N3    0.00  0.0  0
 8IG  CONST_15  HN11  N1  C2  N3  180.00  0.0  0
 8IG  CONST_16  HN21  N2  C2  N1  180.00  0.0  0
 8IG  CONST_17  HN22  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
 8IG  plan-1  I     0.020
 8IG  plan-1  O6    0.020
 8IG  plan-1  C8    0.020
 8IG  plan-1  N9    0.020
 8IG  plan-1  N1    0.020
 8IG  plan-1  C2    0.020
 8IG  plan-1  N3    0.020
 8IG  plan-1  C4    0.020
 8IG  plan-1  C5    0.020
 8IG  plan-1  C6    0.020
 8IG  plan-1  N7    0.020
 8IG  plan-1  HN9   0.020
 8IG  plan-1  HN21  0.020
 8IG  plan-1  HN22  0.020
 8IG  plan-1  HN11  0.020
 8IG  plan-1  N2    0.020

