# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:54:16 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 6-iodanyl-7~{H}-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(I)c2[nH]cnc2n1
#
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
 HH5  HH5  6-iodanyl-7~{H}-purin-2-amine  ligand  15  11  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HH5
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
 HH5  C4  C  CR15  0   0.129   2.1134   2.6038   0.0059
 HH5  C5  C  CR56  0   0.323   2.3771   0.5053  -0.0197
 HH5  N1  N  NH2   0  -0.821   2.4815  -2.9685  -0.1025
 HH5  N2  N  N     0  -0.437   0.6729  -1.5624  -0.0236
 HH5  C3  C  CR56  0   0.280   0.9918   0.7466  -0.0062
 HH5  N3  N  NR15  0  -0.650   0.8625   2.1082   0.0091
 HH5  C1  C  CR6   0   0.530   2.0189  -1.7007  -0.0406
 HH5  C2  C  CR6   0  -0.041   0.1725  -0.3593  -0.0071
 HH5  I1  I  I     0   0.087  -1.9236  -0.1424   0.0196
 HH5  N4  N  N     0  -0.461   3.0516   1.6880  -0.0113
 HH5  N5  N  N     0  -0.468   2.9039  -0.7102  -0.0361
 HH5  H1  H  HCR5  0   0.302   2.2900   3.6685   0.0161
 HH5  H2  H  HNH2  0   0.397   1.8517  -3.7162   0.1317
 HH5  H3  H  HNH2  0   0.396   3.4545  -3.1261   0.0961
 HH5  H4  H  HNR5  0   0.434   0.0114   2.6493   0.0249

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
 HH5  N1  C1  single    1.351  0.020  1.351
 HH5  N5  C1  aromatic  1.328  0.020  1.328
 HH5  N5  C5  aromatic  1.325  0.020  1.325
 HH5  C1  N2  aromatic  1.353  0.020  1.353
 HH5  N2  C2  aromatic  1.303  0.020  1.303
 HH5  C5  N4  aromatic  1.362  0.020  1.362
 HH5  C5  C3  aromatic  1.406  0.020  1.406
 HH5  N4  C4  aromatic  1.311  0.020  1.311
 HH5  C2  C3  aromatic  1.376  0.020  1.376
 HH5  C2  I1  single    2.107  0.020  2.107
 HH5  C3  N3  aromatic  1.368  0.020  1.368
 HH5  C4  N3  aromatic  1.345  0.020  1.345
 HH5  C4  H1  single    0.930  0.020  1.080
 HH5  N1  H2  single    0.890  0.020  1.040
 HH5  N1  H3  single    0.890  0.020  1.040
 HH5  N3  H4  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
 HH5  H1  C4  N4  124.89  3.000
 HH5  H1  C4  N3  121.04  3.000
 HH5  N4  C4  N3  114.07  3.000
 HH5  N5  C5  N4  126.87  3.000
 HH5  N4  C5  C3  109.81  3.000
 HH5  N5  C5  C3  123.32  3.000
 HH5  H3  N1  H2  116.33  3.000
 HH5  H3  N1  C1  118.00  3.000
 HH5  H2  N1  C1  118.22  3.000
 HH5  C2  N2  C1  118.45  3.000
 HH5  C2  C3  N3  138.04  3.000
 HH5  N3  C3  C5  105.31  3.000
 HH5  C2  C3  C5  116.65  3.000
 HH5  H4  N3  C3  127.88  3.000
 HH5  H4  N3  C4  125.93  3.000
 HH5  C3  N3  C4  106.19  3.000
 HH5  N5  C1  N2  125.91  3.000
 HH5  N2  C1  N1  115.92  3.000
 HH5  N5  C1  N1  118.15  3.000
 HH5  I1  C2  C3  120.62  3.000
 HH5  I1  C2  N2  118.49  3.000
 HH5  C3  C2  N2  120.88  3.000
 HH5  C5  N4  C4  104.61  3.000
 HH5  C1  N5  C5  114.78  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
 HH5  CONST_01  N5  C5  N4  C4  180.00  0.0  0
 HH5  CONST_02  C3  C5  N4  C4    0.00  0.0  0
 HH5  CONST_03  C5  C3  N3  C4    0.00  0.0  0
 HH5  CONST_04  C2  C3  N3  C4  180.00  0.0  0
 HH5  CONST_05  N2  C1  N5  C5    0.00  0.0  0
 HH5  CONST_06  N3  C4  N4  C5    0.00  0.0  0
 HH5  CONST_07  N2  C2  C3  C5    0.00  0.0  0
 HH5  CONST_08  N3  C3  C2  N2  180.00  0.0  0
 HH5  CONST_09  C1  N5  C5  C3    0.00  0.0  0
 HH5  CONST_10  C1  N2  C2  C3    0.00  0.0  0
 HH5  CONST_11  N4  C4  N3  C3    0.00  0.0  0
 HH5  CONST_12  N5  C5  C3  N3  180.00  0.0  0
 HH5  CONST_13  N4  C5  C3  N3    0.00  0.0  0
 HH5  CONST_14  N4  C5  N5  C1  180.00  0.0  0
 HH5  CONST_15  N5  C1  N2  C2    0.00  0.0  0
 HH5  CONST_16  N5  C5  C3  C2    0.00  0.0  0
 HH5  CONST_17  N4  C5  C3  C2  180.00  0.0  0
 HH5  CONST_18  N1  C1  N5  C5  180.00  0.0  0
 HH5  CONST_19  I1  C2  C3  C5  180.00  0.0  0
 HH5  CONST_20  C2  N2  C1  N1  180.00  0.0  0
 HH5  CONST_21  I1  C2  C3  N3    0.00  0.0  0
 HH5  CONST_22  I1  C2  N2  C1  180.00  0.0  0
 HH5  CONST_23  H1  C4  N4  C5  180.00  0.0  0
 HH5  CONST_24  H4  N3  C3  C5  180.00  0.0  0
 HH5  CONST_26  H3  N1  C1  N2  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
 HH5  plan-1  C4  0.020
 HH5  plan-1  C5  0.020
 HH5  plan-1  N1  0.020
 HH5  plan-1  N2  0.020
 HH5  plan-1  C3  0.020
 HH5  plan-1  N3  0.020
 HH5  plan-1  C1  0.020
 HH5  plan-1  C2  0.020
 HH5  plan-1  I1  0.020
 HH5  plan-1  N4  0.020
 HH5  plan-1  N5  0.020
 HH5  plan-1  H1  0.020
 HH5  plan-1  H4  0.020
 HH5  plan-2  N1  0.020
 HH5  plan-2  C1  0.020
 HH5  plan-2  H2  0.020
 HH5  plan-2  H3  0.020

