# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:41:31 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 5-iodanylpyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1cncnc1
#
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
 HGW  HGW  '5-iodanylpyrimidine      '  ligand  10  7  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HGW
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
 HGW  C4  C  CR16  0  -0.001  -1.4845   1.2161   0.0148
 HGW  N1  N  N     0  -0.379  -2.7948  -1.1568  -0.0342
 HGW  N2  N  N     0  -0.379  -2.8099   1.2046  -0.0002
 HGW  C3  C  CR16  0   0.066  -3.4009   0.0201  -0.0234
 HGW  C1  C  CR6   0  -0.292  -0.7556   0.0366   0.0061
 HGW  C2  C  CR16  0  -0.001  -1.4692  -1.1520  -0.0197
 HGW  H1  H  HCR6  0   0.296  -0.9981   2.1847   0.0343
 HGW  H2  H  HCR6  0   0.277  -4.4846   0.0133  -0.0348
 HGW  H3  H  HCR6  0   0.296  -0.9708  -2.1146  -0.0288
 HGW  I1  I  I     0   0.117   1.3310   0.0495   0.0316

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
 HGW  C3  N2  aromatic  1.324  0.020  1.324
 HGW  C3  N1  aromatic  1.324  0.020  1.324
 HGW  N2  C4  aromatic  1.326  0.020  1.326
 HGW  N1  C2  aromatic  1.326  0.020  1.326
 HGW  C4  C1  aromatic  1.387  0.020  1.387
 HGW  C2  C1  aromatic  1.387  0.020  1.387
 HGW  C1  I1  single    2.087  0.020  2.087
 HGW  C4  H1  single    0.930  0.020  1.080
 HGW  C3  H2  single    0.930  0.020  1.080
 HGW  C2  H3  single    0.930  0.020  1.080

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
 HGW  H1  C4  C1  121.62  3.000
 HGW  H1  C4  N2  117.17  3.000
 HGW  C1  C4  N2  121.21  3.000
 HGW  C2  N1  C3  117.03  3.000
 HGW  C3  N2  C4  117.02  3.000
 HGW  H2  C3  N2  116.88  3.000
 HGW  H2  C3  N1  116.88  3.000
 HGW  N2  C3  N1  126.24  3.000
 HGW  C2  C1  I1  121.35  3.000
 HGW  I1  C1  C4  121.35  3.000
 HGW  C2  C1  C4  117.30  3.000
 HGW  H3  C2  C1  121.65  3.000
 HGW  H3  C2  N1  117.15  3.000
 HGW  C1  C2  N1  121.20  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
 HGW  CONST_01  N1  C3  N2  C4    0.00  0.0  0
 HGW  CONST_02  N1  C2  C1  C4    0.00  0.0  0
 HGW  CONST_03  C2  N1  C3  N2    0.00  0.0  0
 HGW  CONST_04  C2  C1  C4  N2    0.00  0.0  0
 HGW  CONST_05  C1  C4  N2  C3    0.00  0.0  0
 HGW  CONST_06  C1  C2  N1  C3    0.00  0.0  0
 HGW  CONST_07  I1  C1  C2  N1  180.00  0.0  0
 HGW  CONST_08  I1  C1  C4  N2  180.00  0.0  0
 HGW  CONST_09  H2  C3  N2  C4  180.00  0.0  0
 HGW  CONST_10  H3  C2  C1  C4  180.00  0.0  0
 HGW  CONST_11  H1  C4  N2  C3  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
 HGW  plan-1  C4  0.020
 HGW  plan-1  N1  0.020
 HGW  plan-1  N2  0.020
 HGW  plan-1  C3  0.020
 HGW  plan-1  C1  0.020
 HGW  plan-1  C2  0.020
 HGW  plan-1  H1  0.020
 HGW  plan-1  H2  0.020
 HGW  plan-1  H3  0.020
 HGW  plan-1  I1  0.020

