# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:24:02 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CO[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[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
 HZB  HZB  (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol  ligand  40  20  .  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_HZB
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
 HZB  C4   C  CH1   0   0.047   1.1014   0.1448  -0.0173
 HZB  C3   C  CH1   0   0.031   2.1649   0.2519   1.0633
 HZB  C8   C  CH1   0  -0.016  -2.3373  -0.9655   0.3159
 HZB  C2   C  CH1   0   0.008   3.5121   0.6183   0.4376
 HZB  C1   C  CH1   0  -0.011   3.9451  -0.3751  -0.6375
 HZB  C6   C  CH1   0  -0.010   2.8635  -0.4905  -1.7157
 HZB  C5   C  CH2   0  -0.515   1.5222  -0.8530  -1.0893
 HZB  C7   C  CH1   0   0.294  -1.2704   0.0752  -0.0340
 HZB  O9   O  O2    0  -0.516  -0.1039  -0.2786   0.6077
 HZB  C10  C  CH1   0  -0.005  -3.9952   0.8777   0.1035
 HZB  C11  C  CH2   0  -0.229  -2.8255   1.7977  -0.2343
 HZB  O12  O  O2    0  -0.484  -1.6492   1.3540   0.4058
 HZB  O7   O  OH1   0  -0.678   4.4438   0.6952   1.4947
 HZB  O8   O  OH1   0  -0.673   1.7624   1.2333   1.9871
 HZB  O10  O  OH1   0  -0.671   2.8191   0.7492  -2.3919
 HZB  C9   C  CH1   0   0.011  -3.6635  -0.5542  -0.3017
 HZB  O13  O  OH1   0  -0.662  -1.9831  -2.2272  -0.1864
 HZB  O14  O  OH1   0  -0.668  -4.6517  -1.4609   0.1149
 HZB  O15  O  OH1   0  -0.671  -5.1618   1.2545  -0.5919
 HZB  H1   H  HCH1  0   0.227   0.9592   1.1368  -0.4646
 HZB  H2   H  HCH1  0   0.207   2.2585  -0.7305   1.5528
 HZB  H3   H  HCH1  0   0.219  -2.4477  -0.9841   1.4116
 HZB  H4   H  HCH1  0   0.225   3.4013   1.5988  -0.0441
 HZB  H5   H  HCH1  0   0.229   4.8667   0.0019  -1.1074
 HZB  H7   H  HCH1  0   0.231   3.1513  -1.2934  -2.4104
 HZB  H8   H  HCH2  0   0.240   1.5927  -1.8502  -0.6473
 HZB  H9   H  HCH2  0   0.255   0.7603  -0.9182  -1.8726
 HZB  H10  H  HCH1  0   0.188  -1.1404   0.0907  -1.1320
 HZB  H11  H  HCH1  0   0.222  -4.1583   0.9022   1.1899
 HZB  H12  H  HCH2  0   0.213  -2.6927   1.8405  -1.3257
 HZB  H13  H  HCH2  0   0.251  -3.0210   2.8131   0.1143
 HZB  H14  H  HOH1  0   0.457   5.1760   1.2557   1.2214
 HZB  H15  H  HOH1  0   0.445   2.4986   1.3798   2.5911
 HZB  H16  H  HOH1  0   0.455   2.1485   0.6939  -3.0799
 HZB  H17  H  HCH1  0   0.208  -3.5478  -0.5752  -1.3993
 HZB  H18  H  HOH1  0   0.450  -1.1895  -2.5189   0.2738
 HZB  H19  H  HOH1  0   0.449  -5.4904  -1.1753  -0.2628
 HZB  H20  H  HOH1  0   0.461  -5.5651   1.9996  -0.1367
 HZB  O1   O  OH1   0  -0.668   4.1706  -1.6207  -0.0235
 HZB  H6   H  HOH1  0   0.453   4.4833  -2.2349  -0.6954

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
 HZB  O7   C2   single  1.411  0.020  1.411
 HZB  O10  C6   single  1.413  0.020  1.413
 HZB  C1   C2   single  1.527  0.020  1.527
 HZB  C1   C6   single  1.532  0.020  1.532
 HZB  C2   C3   single  1.530  0.020  1.530
 HZB  C6   C5   single  1.524  0.020  1.524
 HZB  C5   C4   single  1.524  0.020  1.524
 HZB  C3   O8   single  1.407  0.020  1.407
 HZB  C3   C4   single  1.520  0.020  1.520
 HZB  C4   O9   single  1.422  0.020  1.422
 HZB  O9   C7   single  1.377  0.020  1.377
 HZB  O13  C8   single  1.403  0.020  1.403
 HZB  C7   C8   single  1.531  0.020  1.531
 HZB  C7   O12  single  1.404  0.020  1.404
 HZB  C8   C9   single  1.520  0.020  1.520
 HZB  O12  C11  single  1.411  0.020  1.411
 HZB  C9   O14  single  1.404  0.020  1.404
 HZB  C9   C10  single  1.525  0.020  1.525
 HZB  C11  C10  single  1.526  0.020  1.526
 HZB  C10  O15  single  1.409  0.020  1.409
 HZB  C4   H1   single  0.970  0.020  1.090
 HZB  C3   H2   single  0.970  0.020  1.090
 HZB  C8   H3   single  0.970  0.020  1.090
 HZB  C2   H4   single  0.970  0.020  1.090
 HZB  C1   H5   single  0.970  0.020  1.090
 HZB  C6   H7   single  0.970  0.020  1.090
 HZB  C5   H8   single  0.970  0.020  1.090
 HZB  C5   H9   single  0.970  0.020  1.090
 HZB  C7   H10  single  0.970  0.020  1.090
 HZB  C10  H11  single  0.970  0.020  1.090
 HZB  C11  H12  single  0.970  0.020  1.090
 HZB  C11  H13  single  0.970  0.020  1.090
 HZB  O7   H14  single  0.850  0.020  0.980
 HZB  O8   H15  single  0.850  0.020  0.980
 HZB  O10  H16  single  0.850  0.020  0.980
 HZB  C9   H17  single  0.970  0.020  1.090
 HZB  O13  H18  single  0.850  0.020  0.980
 HZB  O14  H19  single  0.850  0.020  0.980
 HZB  O15  H20  single  0.850  0.020  0.980
 HZB  C1   O1   single  1.407  0.020  1.407
 HZB  O1   H6   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
 HZB  H1   C4   O9   109.78  3.000
 HZB  H1   C4   C5   109.94  3.000
 HZB  O9   C4   C5   110.38  3.000
 HZB  H1   C4   C3   108.47  3.000
 HZB  O9   C4   C3   107.55  3.000
 HZB  C5   C4   C3   110.67  3.000
 HZB  H2   C3   O8   110.78  3.000
 HZB  H2   C3   C2   108.69  3.000
 HZB  O8   C3   C2   110.70  3.000
 HZB  H2   C3   C4   108.22  3.000
 HZB  O8   C3   C4   108.41  3.000
 HZB  C2   C3   C4   110.01  3.000
 HZB  H3   C8   O13  111.48  3.000
 HZB  H3   C8   C9   108.75  3.000
 HZB  O13  C8   C9   108.55  3.000
 HZB  H3   C8   C7   107.98  3.000
 HZB  C9   C8   C7   109.34  3.000
 HZB  O13  C8   C7   110.70  3.000
 HZB  H4   C2   O7   110.28  3.000
 HZB  H4   C2   C1   107.50  3.000
 HZB  O7   C2   C1   112.07  3.000
 HZB  H4   C2   C3   107.73  3.000
 HZB  C1   C2   C3   112.45  3.000
 HZB  O7   C2   C3   106.74  3.000
 HZB  O1   C1   H5   110.82  3.000
 HZB  O1   C1   C6   110.72  3.000
 HZB  H5   C1   C6   108.45  3.000
 HZB  O1   C1   C2   108.32  3.000
 HZB  H5   C1   C2   108.37  3.000
 HZB  C6   C1   C2   110.15  3.000
 HZB  H7   C6   O10  110.27  3.000
 HZB  H7   C6   C5   108.43  3.000
 HZB  O10  C6   C5   112.20  3.000
 HZB  H7   C6   C1   108.35  3.000
 HZB  C5   C6   C1   110.49  3.000
 HZB  O10  C6   C1   107.04  3.000
 HZB  H9   C5   H8   106.26  3.000
 HZB  H9   C5   C6   109.43  3.000
 HZB  H8   C5   C6   109.05  3.000
 HZB  H9   C5   C4   110.49  3.000
 HZB  H8   C5   C4   109.31  3.000
 HZB  C6   C5   C4   112.11  3.000
 HZB  H10  C7   O12  109.27  3.000
 HZB  H10  C7   O9   111.51  3.000
 HZB  O12  C7   O9   108.45  3.000
 HZB  H10  C7   C8   108.56  3.000
 HZB  O12  C7   C8   111.06  3.000
 HZB  O9   C7   C8   108.00  3.000
 HZB  C7   O9   C4   115.88  3.000
 HZB  H11  C10  O15  111.04  3.000
 HZB  H11  C10  C9   108.42  3.000
 HZB  O15  C10  C9   107.46  3.000
 HZB  H11  C10  C11  108.61  3.000
 HZB  O15  C10  C11  111.35  3.000
 HZB  C9   C10  C11  109.91  3.000
 HZB  H13  C11  H12  107.60  3.000
 HZB  H13  C11  O12  107.28  3.000
 HZB  H12  C11  O12  111.20  3.000
 HZB  H13  C11  C10  110.67  3.000
 HZB  H12  C11  C10  109.61  3.000
 HZB  O12  C11  C10  110.43  3.000
 HZB  C11  O12  C7   111.67  3.000
 HZB  H14  O7   C2   108.76  3.000
 HZB  H15  O8   C3   107.40  3.000
 HZB  H16  O10  C6   108.28  3.000
 HZB  H17  C9   O14  110.88  3.000
 HZB  H17  C9   C10  107.75  3.000
 HZB  O14  C9   C10  111.99  3.000
 HZB  H17  C9   C8   107.91  3.000
 HZB  C10  C9   C8   109.64  3.000
 HZB  O14  C9   C8   108.59  3.000
 HZB  H18  O13  C8   108.02  3.000
 HZB  H19  O14  C9   107.76  3.000
 HZB  H20  O15  C10  108.70  3.000
 HZB  H6   O1   C1   108.20  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
 HZB  Var_01  C10  C11  O12  C7  62.53  30.0  1

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
 HZB  chir_01  C4   C5   C3   O9   positiv
 HZB  chir_02  C3   O8   C4   C2   negativ
 HZB  chir_03  C8   O13  C9   C7   positiv
 HZB  chir_04  C2   O7   C1   C3   negativ
 HZB  chir_05  C1   O1   C2   C6   positiv
 HZB  chir_06  C6   O10  C1   C5   negativ
 HZB  chir_07  C7   O9   O12  C8   positiv
 HZB  chir_08  C10  O15  C9   C11  negativ
 HZB  chir_09  C9   O14  C10  C8   negativ

