# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 22:06:35 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1R,2R,3S,4S,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
 CBU  CBU  (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol  ligand  24  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CBU
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
 CBU  C1   C  CH1   0   0.042   0.7033  -1.0800  -0.1482
 CBU  C2   C  CH1   0   0.029  -0.7837  -1.0398   0.1633
 CBU  C3   C  CH1   0   0.013  -1.4031   0.2351  -0.4086
 CBU  C4   C  CH1   0  -0.024  -0.7341   1.4915   0.1416
 CBU  C5   C  CH1   0  -0.033   0.7705   1.4582  -0.1391
 CBU  C6   C  CH1   0  -0.021   1.3933   0.1684   0.3958
 CBU  O1   O  OH1   0  -0.675   1.2446  -2.2452   0.4278
 CBU  O2   O  OH1   0  -0.676  -1.3821  -2.1808  -0.4037
 CBU  O3   O  OH1   0  -0.678  -2.7813   0.1953  -0.1120
 CBU  O4   O  OH1   0  -0.668  -0.9781   1.5515   1.5268
 CBU  O6   O  OH1   0  -0.677   2.7550   0.0790   0.0168
 CBU  OXT  O  OH1   0  -0.672   0.9569   1.5852  -1.5300
 CBU  H1   H  HCH1  0   0.204   0.8237  -1.1011  -1.2429
 CBU  H2   H  HCH1  0   0.207  -0.9120  -1.0405   1.2573
 CBU  H6   H  HCH1  0   0.227   1.2941   0.1664   1.4882
 CBU  HA   H  HOH1  0   0.446   2.1969  -2.2239   0.2844
 CBU  H3   H  HCH1  0   0.227  -1.2447   0.2259  -1.4943
 CBU  HB   H  HOH1  0   0.445  -2.3355  -2.0819  -0.3049
 CBU  H4   H  HCH1  0   0.234  -1.1616   2.3660  -0.3714
 CBU  HC   H  HOH1  0   0.457  -3.2538   0.7226  -0.7624
 CBU  H5   H  HCH1  0   0.227   1.2373   2.3071   0.3879
 CBU  HD   H  HOH1  0   0.455  -0.6508   2.3941   1.8572
 CBU  HOT  H  HOH1  0   0.449   1.8838   1.3954  -1.7155
 CBU  HE   H  HOH1  0   0.462   3.2814   0.6140   0.6191

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
 CBU  C1   C2   single  1.520  0.020  1.520
 CBU  C1   C6   single  1.527  0.020  1.527
 CBU  C1   O1   single  1.408  0.020  1.408
 CBU  C2   C3   single  1.528  0.020  1.528
 CBU  C2   O2   single  1.408  0.020  1.408
 CBU  C3   C4   single  1.526  0.020  1.526
 CBU  C3   O3   single  1.410  0.020  1.410
 CBU  C4   C5   single  1.531  0.020  1.531
 CBU  C4   O4   single  1.408  0.020  1.408
 CBU  C5   C6   single  1.529  0.020  1.529
 CBU  C5   OXT  single  1.409  0.020  1.409
 CBU  C6   O6   single  1.416  0.020  1.416
 CBU  C1   H1   single  0.970  0.020  1.090
 CBU  C2   H2   single  0.970  0.020  1.090
 CBU  C6   H6   single  0.970  0.020  1.090
 CBU  O1   HA   single  0.850  0.020  0.980
 CBU  C3   H3   single  0.970  0.020  1.090
 CBU  O2   HB   single  0.850  0.020  0.980
 CBU  C4   H4   single  0.970  0.020  1.090
 CBU  O3   HC   single  0.850  0.020  0.980
 CBU  C5   H5   single  0.970  0.020  1.090
 CBU  O4   HD   single  0.850  0.020  0.980
 CBU  OXT  HOT  single  0.850  0.020  0.980
 CBU  O6   HE   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
 CBU  H1   C1   O1   110.41  3.000
 CBU  H1   C1   C6   108.69  3.000
 CBU  O1   C1   C6   110.93  3.000
 CBU  H1   C1   C2   108.12  3.000
 CBU  O1   C1   C2   108.31  3.000
 CBU  C6   C1   C2   110.34  3.000
 CBU  H2   C2   O2   110.49  3.000
 CBU  H2   C2   C3   108.96  3.000
 CBU  O2   C2   C3   110.68  3.000
 CBU  H2   C2   C1   108.51  3.000
 CBU  O2   C2   C1   108.18  3.000
 CBU  C3   C2   C1   109.99  3.000
 CBU  H3   C3   O3   110.42  3.000
 CBU  H3   C3   C4   107.48  3.000
 CBU  O3   C3   C4   112.07  3.000
 CBU  H3   C3   C2   107.74  3.000
 CBU  O3   C3   C2   107.08  3.000
 CBU  C4   C3   C2   111.98  3.000
 CBU  H4   C4   O4   110.95  3.000
 CBU  H4   C4   C5   108.28  3.000
 CBU  O4   C4   C5   110.59  3.000
 CBU  H4   C4   C3   108.42  3.000
 CBU  O4   C4   C3   108.30  3.000
 CBU  C5   C4   C3   110.29  3.000
 CBU  H5   C5   OXT  110.26  3.000
 CBU  H5   C5   C6   108.05  3.000
 CBU  OXT  C5   C6   111.56  3.000
 CBU  H5   C5   C4   108.16  3.000
 CBU  OXT  C5   C4   108.00  3.000
 CBU  C6   C5   C4   110.77  3.000
 CBU  H6   C6   O6   110.69  3.000
 CBU  H6   C6   C5   108.25  3.000
 CBU  O6   C6   C5   110.57  3.000
 CBU  H6   C6   C1   108.21  3.000
 CBU  O6   C6   C1   106.72  3.000
 CBU  C5   C6   C1   112.40  3.000
 CBU  HA   O1   C1   107.51  3.000
 CBU  HB   O2   C2   107.22  3.000
 CBU  HC   O3   C3   108.81  3.000
 CBU  HD   O4   C4   108.44  3.000
 CBU  HE   O6   C6   108.87  3.000
 CBU  HOT  OXT  C5   107.42  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
 CBU  chir_01  C1  C2   C6  O1  negativ
 CBU  chir_02  C2  O2   C1  C3  negativ
 CBU  chir_03  C3  O3   C2  C4  positiv
 CBU  chir_04  C4  O4   C3  C5  positiv
 CBU  chir_05  C5  OXT  C4  C6  negativ
 CBU  chir_06  C6  O6   C5  C1  negativ

