# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:23:54 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@H](O)[C@H](O)[C@@H](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
 INS  INS  (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol  ligand  24  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_INS
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
 INS  C1   C  CH1   0   0.041   1.2109  -0.8326   0.4914
 INS  C2   C  CH1   0  -0.024  -0.0738  -1.5664   0.1389
 INS  C3   C  CH1   0   0.009  -1.2732  -0.7012   0.5177
 INS  C4   C  CH1   0   0.012  -1.2222   0.6535  -0.1789
 INS  C5   C  CH1   0  -0.006   0.0734   1.3755   0.1678
 INS  C6   C  CH1   0  -0.011   1.2835   0.5225  -0.2065
 INS  O1   O  OH1   0  -0.675   2.3013  -1.6523   0.1584
 INS  O2   O  OH1   0  -0.669  -0.0615  -1.8710  -1.2348
 INS  O3   O  OH1   0  -0.677  -2.4337  -1.4200   0.1732
 INS  O4   O  OH1   0  -0.678  -2.3558   1.3770   0.2457
 INS  O5   O  OH1   0  -0.678   0.0704   2.6052  -0.5248
 INS  O6   O  OH1   0  -0.682   2.4892   1.1374   0.2058
 INS  H1   H  HCH1  0   0.212   1.1814  -0.6496   1.5782
 INS  H2   H  HCH1  0   0.240  -0.1185  -2.4863   0.7419
 INS  H3   H  HCH1  0   0.214  -1.2307  -0.5282   1.6049
 INS  H4   H  HCH1  0   0.215  -1.2558   0.4926  -1.2664
 INS  H5   H  HCH1  0   0.214   0.0944   1.5470   1.2554
 INS  H6   H  HCH1  0   0.224   1.2869   0.3656  -1.2929
 INS  HO1  H  HOH1  0   0.447   3.1037  -1.1424   0.3131
 INS  HO2  H  HOH1  0   0.450  -0.9328  -2.2085  -1.4704
 INS  HO3  H  HOH1  0   0.454  -3.1891  -0.8260   0.2414
 INS  HO4  H  HOH1  0   0.455  -2.4061   2.1875  -0.2707
 INS  HO5  H  HOH1  0   0.457   0.6703   3.2113  -0.0810
 INS  HO6  H  HOH1  0   0.459   2.7770   1.7470  -0.4795

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
 INS  C1  C2   single  1.521  0.020  1.521
 INS  C1  C6   single  1.526  0.020  1.526
 INS  C1  O1   single  1.404  0.020  1.404
 INS  C1  H1   single  0.970  0.020  1.090
 INS  C2  C3   single  1.527  0.020  1.527
 INS  C2  O2   single  1.407  0.020  1.407
 INS  C2  H2   single  0.970  0.020  1.090
 INS  C3  C4   single  1.524  0.020  1.524
 INS  C3  O3   single  1.408  0.020  1.408
 INS  C3  H3   single  0.970  0.020  1.090
 INS  C4  C5   single  1.523  0.020  1.523
 INS  C4  O4   single  1.410  0.020  1.410
 INS  C4  H4   single  0.970  0.020  1.090
 INS  C5  C6   single  1.527  0.020  1.527
 INS  C5  O5   single  1.411  0.020  1.411
 INS  C5  H5   single  0.970  0.020  1.090
 INS  C6  O6   single  1.415  0.020  1.415
 INS  C6  H6   single  0.970  0.020  1.090
 INS  O1  HO1  single  0.850  0.020  0.980
 INS  O2  HO2  single  0.850  0.020  0.980
 INS  O3  HO3  single  0.850  0.020  0.980
 INS  O4  HO4  single  0.850  0.020  0.980
 INS  O5  HO5  single  0.850  0.020  0.980
 INS  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
 INS  H1   C1  O1  110.58  3.000
 INS  H1   C1  C6  107.74  3.000
 INS  O1   C1  C6  111.90  3.000
 INS  H1   C1  C2  106.61  3.000
 INS  O1   C1  C2  108.62  3.000
 INS  C6   C1  C2  111.26  3.000
 INS  H2   C2  O2  110.75  3.000
 INS  H2   C2  C3  107.80  3.000
 INS  O2   C2  C3  111.82  3.000
 INS  H2   C2  C1  108.10  3.000
 INS  O2   C2  C1  108.86  3.000
 INS  C3   C2  C1  109.43  3.000
 INS  H3   C3  O3  110.70  3.000
 INS  H3   C3  C4  108.07  3.000
 INS  O3   C3  C4  111.69  3.000
 INS  H3   C3  C2  107.67  3.000
 INS  O3   C3  C2  107.31  3.000
 INS  C4   C3  C2  111.35  3.000
 INS  H4   C4  O4  110.37  3.000
 INS  H4   C4  C5  108.69  3.000
 INS  O4   C4  C5  111.84  3.000
 INS  H4   C4  C3  108.72  3.000
 INS  O4   C4  C3  106.95  3.000
 INS  C5   C4  C3  110.23  3.000
 INS  H5   C5  O5  110.43  3.000
 INS  H5   C5  C6  108.29  3.000
 INS  O5   C5  C6  111.60  3.000
 INS  H5   C5  C4  108.35  3.000
 INS  O5   C5  C4  107.43  3.000
 INS  C6   C5  C4  110.70  3.000
 INS  H6   C6  O6  110.36  3.000
 INS  H6   C6  C5  108.96  3.000
 INS  O6   C6  C5  111.17  3.000
 INS  H6   C6  C1  109.02  3.000
 INS  O6   C6  C1  107.05  3.000
 INS  C5   C6  C1  110.26  3.000
 INS  HO1  O1  C1  107.44  3.000
 INS  HO2  O2  C2  107.85  3.000
 INS  HO3  O3  C3  108.31  3.000
 INS  HO4  O4  C4  108.21  3.000
 INS  HO5  O5  C5  108.75  3.000
 INS  HO6  O6  C6  108.84  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
 INS  chir_01  C1  C2  C6  O1  positiv
 INS  chir_02  C2  O2  C1  C3  negativ
 INS  chir_03  C3  O3  C2  C4  negativ
 INS  chir_04  C4  O4  C3  C5  positiv
 INS  chir_05  C5  O5  C4  C6  negativ
 INS  chir_06  C6  O6  C5  C1  positiv

