# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:44:17 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=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
 I4C  I4C  '(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate'  ligand  29  16  .  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_I4C
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
 I4C  C1   C  CH1   0   0.012  -2.8119  -0.3293  -0.4605
 I4C  C2   C  CH1   0  -0.035  -1.9194  -1.5110  -0.0906
 I4C  C3   C  CH1   0   0.055  -0.5013  -1.2515  -0.5846
 I4C  C4   C  CH1   0  -0.019   0.0644   0.0407  -0.0057
 I4C  C5   C  CH1   0   0.007  -0.8394   1.2184  -0.3432
 I4C  C6   C  CH1   0   0.002  -2.2668   0.9602   0.1400
 I4C  O1   O  OH1   0  -0.675  -4.1060  -0.6207   0.0069
 I4C  O2   O  OH1   0  -0.665  -1.8717  -1.7187   1.2981
 I4C  O3   O  OH1   0  -0.692   0.3624  -2.3190  -0.2311
 I4C  O4   O  O2    0  -0.603   1.3395   0.2879  -0.6014
 I4C  O5   O  OH1   0  -0.666  -0.3018   2.3681   0.2603
 I4C  O6   O  OH1   0  -0.677  -3.1303   2.0040  -0.2532
 I4C  P4   P  P     0   1.426   2.7032   0.0326   0.2106
 I4C  O41  O  O     0  -0.710   2.8552   0.8066   1.4591
 I4C  O42  O  OH1   0  -0.778   2.7947  -1.5408   0.3787
 I4C  O43  O  OH1   0  -0.731   3.7928   0.3221  -0.9175
 I4C  H1   H  HCH1  0   0.217  -2.8076  -0.2319  -1.5580
 I4C  H2   H  HCH1  0   0.249  -2.3016  -2.4033  -0.6101
 I4C  H3   H  HCH1  0   0.257  -0.5373  -1.1453  -1.6759
 I4C  H4   H  HCH1  0   0.265   0.1555  -0.0421   1.0844
 I4C  H5   H  HCH1  0   0.232  -0.8606   1.3263  -1.4373
 I4C  H6   H  HCH1  0   0.224  -2.2553   0.8625   1.2341
 I4C  HO1  H  HOH1  0   0.454  -4.6394   0.1793  -0.0604
 I4C  HO2  H  HOH1  0   0.454  -2.7773  -1.7899   1.6197
 I4C  HO3  H  HOH1  0   0.482   0.2358  -3.0504  -0.8460
 I4C  HO5  H  HOH1  0   0.460  -0.4837   3.1260  -0.3017
 I4C  HO6  H  HOH1  0   0.459  -3.0193   2.7425   0.3530
 I4C  H42  H  HOH1  0   0.497   1.9490  -1.9945   0.1237
 I4C  H43  H  HOH1  0   0.500   4.1717   1.2096  -0.8716

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
 I4C  C1   C2   single  1.526  0.020  1.526
 I4C  C1   C6   single  1.523  0.020  1.523
 I4C  C1   O1   single  1.406  0.020  1.406
 I4C  C2   C3   single  1.524  0.020  1.524
 I4C  C2   O2   single  1.405  0.020  1.405
 I4C  C3   C4   single  1.525  0.020  1.525
 I4C  C3   O3   single  1.418  0.020  1.418
 I4C  C4   O4   single  1.429  0.020  1.429
 I4C  C4   C5   single  1.522  0.020  1.522
 I4C  C5   C6   single  1.529  0.020  1.529
 I4C  C5   O5   single  1.405  0.020  1.405
 I4C  C6   O6   single  1.411  0.020  1.411
 I4C  O4   P4   single  1.608  0.020  1.608
 I4C  P4   O41  double  1.477  0.020  1.477
 I4C  P4   O42  single  1.585  0.020  1.585
 I4C  P4   O43  single  1.595  0.020  1.595
 I4C  C1   H1   single  0.970  0.020  1.090
 I4C  C2   H2   single  0.970  0.020  1.090
 I4C  C3   H3   single  0.970  0.020  1.090
 I4C  C4   H4   single  0.970  0.020  1.090
 I4C  C5   H5   single  0.970  0.020  1.090
 I4C  C6   H6   single  0.970  0.020  1.090
 I4C  O1   HO1  single  0.850  0.020  0.980
 I4C  O2   HO2  single  0.850  0.020  0.980
 I4C  O3   HO3  single  0.850  0.020  0.980
 I4C  O5   HO5  single  0.850  0.020  0.980
 I4C  O6   HO6  single  0.850  0.020  0.980
 I4C  O42  H42  single  0.850  0.020  0.980
 I4C  O43  H43  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
 I4C  H1   C1   O1   110.67  3.000
 I4C  H1   C1   C6   108.44  3.000
 I4C  O1   C1   C6   111.94  3.000
 I4C  H1   C1   C2   107.91  3.000
 I4C  O1   C1   C2   107.28  3.000
 I4C  C6   C1   C2   110.52  3.000
 I4C  H2   C2   O2   111.01  3.000
 I4C  H2   C2   C3   107.94  3.000
 I4C  O2   C2   C3   108.30  3.000
 I4C  H2   C2   C1   108.07  3.000
 I4C  O2   C2   C1   111.95  3.000
 I4C  C3   C2   C1   109.49  3.000
 I4C  H3   C3   O3   109.93  3.000
 I4C  H3   C3   C4   107.93  3.000
 I4C  O3   C3   C4   108.50  3.000
 I4C  H3   C3   C2   107.96  3.000
 I4C  O3   C3   C2   110.96  3.000
 I4C  C4   C3   C2   111.50  3.000
 I4C  H4   C4   O4   110.68  3.000
 I4C  H4   C4   C5   109.14  3.000
 I4C  O4   C4   C5   107.66  3.000
 I4C  H4   C4   C3   110.13  3.000
 I4C  C5   C4   C3   110.56  3.000
 I4C  O4   C4   C3   108.63  3.000
 I4C  H5   C5   O5   110.75  3.000
 I4C  H5   C5   C6   108.24  3.000
 I4C  O5   C5   C6   111.08  3.000
 I4C  H5   C5   C4   107.94  3.000
 I4C  O5   C5   C4   108.09  3.000
 I4C  C6   C5   C4   110.70  3.000
 I4C  H6   C6   O6   110.48  3.000
 I4C  H6   C6   C5   108.66  3.000
 I4C  O6   C6   C5   111.01  3.000
 I4C  H6   C6   C1   108.72  3.000
 I4C  O6   C6   C1   107.30  3.000
 I4C  C5   C6   C1   110.64  3.000
 I4C  HO1  O1   C1   108.30  3.000
 I4C  HO2  O2   C2   107.99  3.000
 I4C  HO3  O3   C3   109.41  3.000
 I4C  P4   O4   C4   121.26  3.000
 I4C  HO5  O5   C5   108.76  3.000
 I4C  HO6  O6   C6   108.77  3.000
 I4C  O43  P4   O42  102.46  3.000
 I4C  O43  P4   O41  115.63  3.000
 I4C  O42  P4   O41  115.13  3.000
 I4C  O43  P4   O4   101.15  3.000
 I4C  O42  P4   O4   105.08  3.000
 I4C  O41  P4   O4   115.54  3.000
 I4C  H42  O42  P4   112.16  3.000
 I4C  H43  O43  P4   113.65  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
 I4C  Var_01  O41  P4  O4  C4  -59.31  30.0  3

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
 I4C  chir_01  C1  C2  C6  O1  positiv
 I4C  chir_02  C2  O2  C1  C3  negativ
 I4C  chir_03  C3  O3  C2  C4  negativ
 I4C  chir_04  C4  O4  C5  C3  negativ
 I4C  chir_05  C5  O5  C4  C6  negativ
 I4C  chir_06  C6  O6  C5  C1  positiv

