# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:32 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
#
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
 I3C  I3C  '5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid'  ligand  18  16  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I3C
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
 I3C  I3    I  I      0   0.052   3.0369   1.8812   0.0496
 I3C  I2    I  I      0   0.051  -3.0545   1.8661   0.1380
 I3C  I1    I  I      0   0.032   0.0010  -3.3199  -0.0620
 I3C  O8    O  O      0  -0.573   3.0117  -1.5831   1.0591
 I3C  O9    O  OC    -1  -0.573   2.9782  -1.5329  -1.1808
 I3C  C10   C  C      0   0.332  -2.5432  -1.3068   0.0265
 I3C  N13   N  NH2    0  -0.846  -0.0110   2.9660   0.1073
 I3C  C1    C  CR6    0   0.105   1.2135  -0.5312  -0.0120
 I3C  C6    C  CR6    0  -0.371   1.1838   0.8546   0.0185
 I3C  C5    C  CR6    0   0.433  -0.0086   1.6033   0.0410
 I3C  C4    C  CR6    0  -0.371  -1.1977   0.8490   0.0528
 I3C  C3    C  CR6    0   0.104  -1.2209  -0.5371   0.0241
 I3C  C2    C  CR6    0  -0.344  -0.0024  -1.2025  -0.0118
 I3C  O11   O  OC    -1  -0.575  -2.9734  -1.6165   1.1457
 I3C  O12   O  O      0  -0.574  -3.0237  -1.5312  -1.0926
 I3C  HN13  H  HNH2   0   0.392   0.8157   3.4496  -0.2041
 I3C  HN1A  H  HNH2   0   0.392  -0.8498   3.4452  -0.1767
 I3C  C7    C  C      0   0.334   2.5394  -1.2940  -0.0480

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
 I3C  I3   C6    single    2.119  0.020  2.119
 I3C  I2   C4    single    2.119  0.020  2.119
 I3C  I1   C2    single    2.118  0.020  2.118
 I3C  O8   C7    deloc     1.238  0.020  1.238
 I3C  O9   C7    deloc     1.238  0.020  1.238
 I3C  C10  C3    single    1.530  0.020  1.530
 I3C  C10  O11   deloc     1.238  0.020  1.238
 I3C  C10  O12   deloc     1.238  0.020  1.238
 I3C  N13  C5    single    1.364  0.020  1.364
 I3C  C1   C6    aromatic  1.387  0.020  1.387
 I3C  C1   C2    aromatic  1.389  0.020  1.389
 I3C  C1   C7    single    1.530  0.020  1.530
 I3C  C6   C5    aromatic  1.408  0.020  1.408
 I3C  C5   C4    aromatic  1.408  0.020  1.408
 I3C  C4   C3    aromatic  1.387  0.020  1.387
 I3C  C3   C2    aromatic  1.389  0.020  1.389
 I3C  N13  HN13  single    0.890  0.020  1.040
 I3C  N13  HN1A  single    0.890  0.020  1.040

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
 I3C  O12   C10  O11   129.54  3.000
 I3C  O12   C10  C3    115.16  3.000
 I3C  O11   C10  C3    115.31  3.000
 I3C  HN1A  N13  HN13  111.60  3.000
 I3C  HN1A  N13  C5    117.59  3.000
 I3C  HN13  N13  C5    117.59  3.000
 I3C  C7    C1   C2    121.18  3.000
 I3C  C7    C1   C6    121.16  3.000
 I3C  C2    C1   C6    117.66  3.000
 I3C  C5    C6   C1    123.36  3.000
 I3C  C5    C6   I3    118.87  3.000
 I3C  C1    C6   I3    117.77  3.000
 I3C  C4    C5   C6    115.49  3.000
 I3C  C4    C5   N13   122.22  3.000
 I3C  C6    C5   N13   122.23  3.000
 I3C  C3    C4   C5    123.33  3.000
 I3C  C3    C4   I2    117.77  3.000
 I3C  C5    C4   I2    118.89  3.000
 I3C  C2    C3   C4    117.69  3.000
 I3C  C2    C3   C10   121.15  3.000
 I3C  C4    C3   C10   121.16  3.000
 I3C  C3    C2   C1    122.45  3.000
 I3C  C3    C2   I1    118.75  3.000
 I3C  C1    C2   I1    118.80  3.000
 I3C  C1    C7   O9    115.14  3.000
 I3C  C1    C7   O8    115.22  3.000
 I3C  O9    C7   O8    129.64  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
 I3C  CONST_01  C4   C5   C6  C1     0.00   0.0  0
 I3C  CONST_02  C4   C3   C2  C1     0.00   0.0  0
 I3C  CONST_03  C3   C2   C1  C6     0.00   0.0  0
 I3C  CONST_04  C3   C4   C5  C6     0.00   0.0  0
 I3C  CONST_05  C2   C1   C6  C5     0.00   0.0  0
 I3C  CONST_06  C2   C3   C4  C5     0.00   0.0  0
 I3C  CONST_07  C2   C1   C6  I3   180.00   0.0  0
 I3C  CONST_08  C4   C5   C6  I3   180.00   0.0  0
 I3C  CONST_09  C6   C5   C4  I2   180.00   0.0  0
 I3C  CONST_10  C2   C3   C4  I2   180.00   0.0  0
 I3C  CONST_11  C6   C1   C2  I1   180.00   0.0  0
 I3C  CONST_12  C4   C3   C2  I1   180.00   0.0  0
 I3C  CONST_13  C5   C4   C3  C10  180.00   0.0  0
 I3C  CONST_14  C1   C2   C3  C10  180.00   0.0  0
 I3C  CONST_15  C1   C6   C5  N13  180.00   0.0  0
 I3C  CONST_16  C3   C4   C5  N13  180.00   0.0  0
 I3C  CONST_17  C7   C1   C6  C5   180.00   0.0  0
 I3C  CONST_18  C7   C1   C2  C3   180.00   0.0  0
 I3C  Var_01    C6   C1   C7  O8    90.12  30.0  2
 I3C  Var_02    O11  C10  C3  C4   -91.18  30.0  3

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
 I3C  plan-1  I3    0.020
 I3C  plan-1  I2    0.020
 I3C  plan-1  I1    0.020
 I3C  plan-1  C10   0.020
 I3C  plan-1  N13   0.020
 I3C  plan-1  C1    0.020
 I3C  plan-1  C6    0.020
 I3C  plan-1  C5    0.020
 I3C  plan-1  C4    0.020
 I3C  plan-1  C3    0.020
 I3C  plan-1  C2    0.020
 I3C  plan-1  C7    0.020
 I3C  plan-2  N13   0.020
 I3C  plan-2  C5    0.020
 I3C  plan-2  HN13  0.020
 I3C  plan-2  HN1A  0.020
 I3C  plan-3  C10   0.020
 I3C  plan-3  C3    0.020
 I3C  plan-3  O11   0.020
 I3C  plan-3  O12   0.020
 I3C  plan-4  O8    0.020
 I3C  plan-4  O9    0.020
 I3C  plan-4  C1    0.020
 I3C  plan-4  C7    0.020

