# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:00:10 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  27  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   0.010  -2.8897  -0.2879  -0.4532
 I4C  C2   C  CH1    0  -0.040  -2.0500  -1.5072  -0.0925
 I4C  C3   C  CH1    0   0.030  -0.6293  -1.3345  -0.6258
 I4C  C4   C  CH1    0   0.087   0.0448  -0.0607  -0.1076
 I4C  C5   C  CH1    0   0.001  -0.8394   1.1454  -0.4333
 I4C  C6   C  CH1    0  -0.007  -2.2542   0.9724   0.1135
 I4C  O1   O  OH1    0  -0.681  -4.1906  -0.4935   0.0490
 I4C  O2   O  OH1    0  -0.670  -1.9988  -1.7078   1.3008
 I4C  O3   O  OH1    0  -0.662   0.1839  -2.4298  -0.2886
 I4C  O4   O  O2     0  -0.670   1.2820   0.0977  -0.7200
 I4C  O5   O  OH1    0  -0.666  -0.2327   2.2979   0.1034
 I4C  O6   O  OH1    0  -0.686  -3.0870   2.0633  -0.2434
 I4C  P4   P  P      0   1.213   2.7461   0.1860   0.1575
 I4C  O41  O  O      0  -0.903   2.3514   0.3854   1.6175
 I4C  O42  O  OP    -1  -0.902   3.4383  -1.1422  -0.1287
 I4C  O43  O  OP    -1  -0.907   3.4333   1.3827  -0.4925
 I4C  H1   H  HCH1   0   0.206  -2.9107  -0.2035  -1.5520
 I4C  H2   H  HCH1   0   0.225  -2.4968  -2.3848  -0.5893
 I4C  H3   H  HCH1   0   0.192  -0.7188  -1.2413  -1.7209
 I4C  H4   H  HCH1   0   0.190   0.1511  -0.1308   0.9822
 I4C  H5   H  HCH1   0   0.187  -0.9090   1.2285  -1.5309
 I4C  H6   H  HCH1   0   0.214  -2.2024   0.8801   1.2063
 I4C  HO1  H  HOH1   0   0.449  -4.6449   0.3568   0.0465
 I4C  HO2  H  HOH1   0   0.446  -2.9048  -1.6994   1.6285
 I4C  HO3  H  HOH1   0   0.443  -0.1865  -3.2151  -0.7035
 I4C  HO5  H  HOH1   0   0.442  -0.6435   3.0663  -0.3034
 I4C  HO6  H  HOH1   0   0.458  -3.0114   2.7447   0.4301

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  1.524  0.020  1.524
 I4C  C1  C6   single  1.521  0.020  1.521
 I4C  C1  O1   single  1.410  0.020  1.410
 I4C  C2  C3   single  1.527  0.020  1.527
 I4C  C2  O2   single  1.409  0.020  1.409
 I4C  C3  C4   single  1.531  0.020  1.531
 I4C  C3  O3   single  1.405  0.020  1.405
 I4C  C4  O4   single  1.390  0.020  1.390
 I4C  C4  C5   single  1.531  0.020  1.531
 I4C  C5  C6   single  1.527  0.020  1.527
 I4C  C5  O5   single  1.409  0.020  1.409
 I4C  C6  O6   single  1.418  0.020  1.418
 I4C  O4  P4   single  1.709  0.020  1.709
 I4C  P4  O41  deloc   1.526  0.020  1.526
 I4C  P4  O42  deloc   1.525  0.020  1.525
 I4C  P4  O43  deloc   1.525  0.020  1.525
 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

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   110.41  3.000
 I4C  H1   C1  C6   108.42  3.000
 I4C  O1   C1  C6   111.95  3.000
 I4C  H1   C1  C2   107.92  3.000
 I4C  O1   C1  C2   107.91  3.000
 I4C  C6   C1  C2   110.16  3.000
 I4C  H2   C2  O2   110.30  3.000
 I4C  H2   C2  C3   108.03  3.000
 I4C  O2   C2  C3   109.12  3.000
 I4C  H2   C2  C1   107.87  3.000
 I4C  O2   C2  C1   111.60  3.000
 I4C  C3   C2  C1   109.84  3.000
 I4C  H3   C3  O3   110.56  3.000
 I4C  H3   C3  C4   107.55  3.000
 I4C  O3   C3  C4   108.20  3.000
 I4C  H3   C3  C2   106.31  3.000
 I4C  O3   C3  C2   111.49  3.000
 I4C  C4   C3  C2   112.66  3.000
 I4C  H4   C4  O4   111.03  3.000
 I4C  H4   C4  C5   108.52  3.000
 I4C  O4   C4  C5   109.31  3.000
 I4C  H4   C4  C3   109.01  3.000
 I4C  C5   C4  C3   109.22  3.000
 I4C  O4   C4  C3   109.73  3.000
 I4C  H5   C5  O5   110.16  3.000
 I4C  H5   C5  C6   107.85  3.000
 I4C  O5   C5  C6   110.82  3.000
 I4C  H5   C5  C4   107.92  3.000
 I4C  O5   C5  C4   108.35  3.000
 I4C  C6   C5  C4   111.70  3.000
 I4C  H6   C6  O6   110.05  3.000
 I4C  H6   C6  C5   108.81  3.000
 I4C  O6   C6  C5   111.53  3.000
 I4C  H6   C6  C1   108.71  3.000
 I4C  O6   C6  C1   107.35  3.000
 I4C  C5   C6  C1   110.35  3.000
 I4C  HO1  O1  C1   107.78  3.000
 I4C  HO2  O2  C2   107.51  3.000
 I4C  HO3  O3  C3   108.05  3.000
 I4C  P4   O4  C4   122.84  3.000
 I4C  HO5  O5  C5   107.97  3.000
 I4C  HO6  O6  C6   108.83  3.000
 I4C  O43  P4  O42  113.51  3.000
 I4C  O43  P4  O41  114.95  3.000
 I4C  O42  P4  O41  114.26  3.000
 I4C  O43  P4  O4   101.99  3.000
 I4C  O42  P4  O4   104.33  3.000
 I4C  O41  P4  O4   106.05  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  -12.85  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

