# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:05:56 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O
#
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
 I1N  I1N  (2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexanone  ligand  22  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I1N
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
 I1N  C1   C  C     0   0.370   1.9593  -0.3322  -0.7654
 I1N  C2   C  CH1   0  -0.048   2.8353  -0.3212  -1.9988
 I1N  C3   C  CH1   0  -0.039   2.1363  -1.1270  -3.1062
 I1N  C4   C  CH1   0  -0.061   0.7084  -0.6109  -3.3561
 I1N  C5   C  CH1   0  -0.011  -0.1459  -0.5247  -2.0813
 I1N  C6   C  CH1   0  -0.096   0.5725   0.2670  -0.9831
 I1N  O1   O  O     0  -0.376   2.3287  -0.7607   0.2982
 I1N  O2   O  OH1   0  -0.658   4.0950  -0.8204  -1.6733
 I1N  O3   O  OH1   0  -0.652   2.1484  -2.4718  -2.7157
 I1N  O4   O  OH1   0  -0.672   0.7327   0.7010  -3.8861
 I1N  O5   O  OH1   0  -0.656  -0.4120  -1.7832  -1.5246
 I1N  O6   O  OH1   0  -0.674   0.6836   1.6408  -1.2670
 I1N  H2   H  HCH1  0   0.254   2.8978   0.7194  -2.3466
 I1N  H3   H  HCH1  0   0.245   2.7108  -0.9859  -4.0368
 I1N  H4   H  HCH1  0   0.253   0.2157  -1.2957  -4.0634
 I1N  H5   H  HCH1  0   0.250  -1.0749   0.0063  -2.3386
 I1N  H6   H  HCH1  0   0.272   0.0051   0.1673  -0.0530
 I1N  HO2  H  HOH1  0   0.458   4.6904  -0.6349  -2.4064
 I1N  HO3  H  HOH1  0   0.457   1.8184  -3.0078  -3.4440
 I1N  HO4  H  HOH1  0   0.470   1.2775   0.7209  -4.6807
 I1N  HO5  H  HOH1  0   0.456  -0.7675  -2.3623  -2.2058
 I1N  HO6  H  HOH1  0   0.456   0.7874   1.7552  -2.2219

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
 I1N  C1  C2   single  1.513  0.020  1.513
 I1N  C1  C6   single  1.526  0.020  1.526
 I1N  C1  O1   double  1.205  0.020  1.205
 I1N  C2  C3   single  1.538  0.020  1.538
 I1N  C2  O2   single  1.394  0.020  1.394
 I1N  C2  H2   single  0.970  0.020  1.090
 I1N  C3  C4   single  1.539  0.020  1.539
 I1N  C3  O3   single  1.400  0.020  1.400
 I1N  C3  H3   single  0.970  0.020  1.090
 I1N  C4  C5   single  1.537  0.020  1.537
 I1N  C4  O4   single  1.415  0.020  1.415
 I1N  C4  H4   single  0.970  0.020  1.090
 I1N  C5  C6   single  1.533  0.020  1.533
 I1N  C5  O5   single  1.402  0.020  1.402
 I1N  C5  H5   single  0.970  0.020  1.090
 I1N  C6  O6   single  1.407  0.020  1.407
 I1N  C6  H6   single  0.970  0.020  1.090
 I1N  O2  HO2  single  0.850  0.020  0.980
 I1N  O3  HO3  single  0.850  0.020  0.980
 I1N  O4  HO4  single  0.850  0.020  0.980
 I1N  O5  HO5  single  0.850  0.020  0.980
 I1N  O6  HO6  single  0.850  0.020  0.980

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
 I1N  O1   C1  C6  122.97  3.000
 I1N  O1   C1  C2  123.01  3.000
 I1N  C6   C1  C2  114.02  3.000
 I1N  H2   C2  O2  111.21  3.000
 I1N  H2   C2  C3  107.11  3.000
 I1N  O2   C2  C3  113.04  3.000
 I1N  H2   C2  C1  107.32  3.000
 I1N  O2   C2  C1  109.29  3.000
 I1N  C3   C2  C1  108.67  3.000
 I1N  H3   C3  O3  110.71  3.000
 I1N  H3   C3  C4  107.67  3.000
 I1N  O3   C3  C4  112.04  3.000
 I1N  H3   C3  C2  107.70  3.000
 I1N  O3   C3  C2  107.37  3.000
 I1N  C4   C3  C2  111.29  3.000
 I1N  H4   C4  O4  110.10  3.000
 I1N  H4   C4  C5  108.60  3.000
 I1N  O4   C4  C5  105.56  3.000
 I1N  H4   C4  C3  108.12  3.000
 I1N  O4   C4  C3  110.84  3.000
 I1N  C5   C4  C3  113.57  3.000
 I1N  H5   C5  O5  111.46  3.000
 I1N  H5   C5  C6  108.29  3.000
 I1N  O5   C5  C6  105.56  3.000
 I1N  H5   C5  C4  107.60  3.000
 I1N  O5   C5  C4  112.62  3.000
 I1N  C6   C5  C4  111.27  3.000
 I1N  H6   C6  O6  107.54  3.000
 I1N  H6   C6  C5  108.60  3.000
 I1N  O6   C6  C5  113.38  3.000
 I1N  H6   C6  C1  108.31  3.000
 I1N  O6   C6  C1  109.89  3.000
 I1N  C5   C6  C1  108.98  3.000
 I1N  HO2  O2  C2  108.19  3.000
 I1N  HO3  O3  C3  108.71  3.000
 I1N  HO4  O4  C4  109.74  3.000
 I1N  HO5  O5  C5  109.23  3.000
 I1N  HO6  O6  C6  108.85  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 I1N  chir_01  C2  C1  C3  O2  positiv
 I1N  chir_02  C3  O3  C2  C4  positiv
 I1N  chir_03  C4  O4  C3  C5  negativ
 I1N  chir_04  C5  O5  C4  C6  positiv
 I1N  chir_05  C6  O6  C5  C1  negativ

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
 I1N  plan-1  C1  0.020
 I1N  plan-1  C2  0.020
 I1N  plan-1  C6  0.020
 I1N  plan-1  O1  0.020

