# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:29:20 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
#
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
 KGH  KGH  (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol  ligand  28  13  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KGH
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
 KGH  C1   C  CH1   0   0.025  -23.2667  3.0588  -29.6179
 KGH  C2   C  CH1   0  -0.340  -23.7792  4.5002  -29.5340
 KGH  C3   C  CH1   0  -0.107  -22.5959  5.4794  -29.3520
 KGH  C4   C  CH1   0  -0.005  -21.2742  4.9354  -29.9355
 KGH  C5   C  CH1   0   0.041  -21.5912  4.1278  -31.1812
 KGH  C6   C  CH1   0   0.035  -22.3933  2.8589  -30.8582
 KGH  C8   C  CH2   0  -0.139  -24.8038  4.6395  -28.4172
 KGH  O8   O  OH1   0  -0.671  -25.2699  5.9713  -28.3656
 KGH  O1   O  OH1   0  -0.682  -24.3046  2.0978  -29.7011
 KGH  O6   O  OH1   0  -0.670  -21.5282  1.7603  -30.7087
 KGH  O5   O  OH1   0  -0.674  -20.4574  3.7716  -31.9325
 KGH  N1   N  NH2   0  -0.812  -22.8916  6.7313  -30.0354
 KGH  O2   O  OH1   0  -0.669  -20.5491  4.1336  -29.0334
 KGH  H1   H  HCH1  0   0.217  -22.6481  2.8603  -28.7343
 KGH  H2   H  HCH1  0   0.238  -24.2713  4.7446  -30.4855
 KGH  H3   H  HCH1  0   0.215  -22.4363  5.6183  -28.2691
 KGH  H4   H  HCH1  0   0.218  -20.6710  5.8084  -30.2343
 KGH  H5   H  HCH1  0   0.221  -22.2565  4.7708  -31.7729
 KGH  H6   H  HCH1  0   0.209  -23.0778  2.6882  -31.7043
 KGH  H7   H  HCH2  0   0.206  -25.6366  3.9493  -28.5940
 KGH  H8   H  HCH2  0   0.193  -24.3342  4.3477  -27.4665
 KGH  H9   H  HOH1  0   0.457  -25.8651  6.0548  -27.6153
 KGH  H10  H  HOH1  0   0.455  -24.6173  1.8975  -28.8146
 KGH  H11  H  HOH1  0   0.446  -22.0782  0.9808  -30.5802
 KGH  H12  H  HOH1  0   0.449  -20.0818  4.5798  -32.2950
 KGH  H13  H  HNH2  0   0.351  -23.7812  7.0876  -29.7108
 KGH  H14  H  HNH2  0   0.343  -22.2024  7.4266  -29.7747
 KGH  H16  H  HOH1  0   0.448  -20.3678  4.6592  -28.2477

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
 KGH  O5  C5   single  1.406  0.020  1.406
 KGH  C5  C6   single  1.536  0.020  1.536
 KGH  C5  C4   single  1.518  0.020  1.518
 KGH  C6  O6   single  1.406  0.020  1.406
 KGH  C6  C1   single  1.530  0.020  1.530
 KGH  C4  C3   single  1.544  0.020  1.544
 KGH  N1  C3   single  1.457  0.020  1.457
 KGH  C1  C2   single  1.532  0.020  1.532
 KGH  C1  O1   single  1.417  0.020  1.417
 KGH  C2  C3   single  1.547  0.020  1.547
 KGH  C2  C8   single  1.522  0.020  1.522
 KGH  C8  O8   single  1.412  0.020  1.412
 KGH  C4  O2   single  1.408  0.020  1.408
 KGH  C1  H1   single  0.970  0.020  1.090
 KGH  C2  H2   single  0.970  0.020  1.090
 KGH  C3  H3   single  0.970  0.020  1.090
 KGH  C4  H4   single  0.970  0.020  1.090
 KGH  C5  H5   single  0.970  0.020  1.090
 KGH  C6  H6   single  0.970  0.020  1.090
 KGH  C8  H7   single  0.970  0.020  1.090
 KGH  C8  H8   single  0.970  0.020  1.090
 KGH  O8  H9   single  0.850  0.020  0.980
 KGH  O1  H10  single  0.850  0.020  0.980
 KGH  O6  H11  single  0.850  0.020  0.980
 KGH  O5  H12  single  0.850  0.020  0.980
 KGH  N1  H13  single  0.890  0.020  1.040
 KGH  N1  H14  single  0.890  0.020  1.040
 KGH  O2  H16  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
 KGH  H1   C1  O1   109.74  3.000
 KGH  H1   C1  C6   107.91  3.000
 KGH  O1   C1  C6   106.37  3.000
 KGH  H1   C1  C2   108.36  3.000
 KGH  O1   C1  C2   113.34  3.000
 KGH  C6   C1  C2   110.99  3.000
 KGH  H2   C2  C8   108.28  3.000
 KGH  H2   C2  C3   107.68  3.000
 KGH  C8   C2  C3   111.76  3.000
 KGH  H2   C2  C1   108.16  3.000
 KGH  C8   C2  C1   110.58  3.000
 KGH  C3   C2  C1   110.25  3.000
 KGH  H3   C3  N1   112.43  3.000
 KGH  H3   C3  C4   106.95  3.000
 KGH  N1   C3  C4   107.42  3.000
 KGH  H3   C3  C2   107.81  3.000
 KGH  N1   C3  C2   109.49  3.000
 KGH  C4   C3  C2   112.80  3.000
 KGH  H4   C4  O2   110.05  3.000
 KGH  H4   C4  C5   108.25  3.000
 KGH  O2   C4  C5   109.29  3.000
 KGH  H4   C4  C3   106.97  3.000
 KGH  O2   C4  C3   113.54  3.000
 KGH  C5   C4  C3   108.59  3.000
 KGH  H5   C5  O5   110.42  3.000
 KGH  H5   C5  C6   106.30  3.000
 KGH  O5   C5  C6   108.92  3.000
 KGH  H5   C5  C4   104.91  3.000
 KGH  C6   C5  C4   112.09  3.000
 KGH  O5   C5  C4   113.89  3.000
 KGH  H6   C6  O6   110.05  3.000
 KGH  H6   C6  C5   106.92  3.000
 KGH  O6   C6  C5   110.28  3.000
 KGH  H6   C6  C1   106.75  3.000
 KGH  O6   C6  C1   111.53  3.000
 KGH  C5   C6  C1   111.14  3.000
 KGH  H8   C8  H7   107.27  3.000
 KGH  H8   C8  O8   111.07  3.000
 KGH  H7   C8  O8   110.44  3.000
 KGH  H8   C8  C2   108.82  3.000
 KGH  H7   C8  C2   109.60  3.000
 KGH  O8   C8  C2   109.60  3.000
 KGH  H9   O8  C8   108.35  3.000
 KGH  H10  O1  C1   109.00  3.000
 KGH  H11  O6  C6   107.18  3.000
 KGH  H12  O5  C5   107.65  3.000
 KGH  H14  N1  H13  105.90  3.000
 KGH  H14  N1  C3   109.33  3.000
 KGH  H13  N1  C3   109.31  3.000
 KGH  H16  O2  C4   108.00  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
 KGH  chir_01  C1  C6  C2  O1  negativ
 KGH  chir_02  C2  C1  C3  C8  positiv
 KGH  chir_03  C3  N1  C4  C2  positiv
 KGH  chir_04  C4  O2  C3  C5  positiv
 KGH  chir_05  C5  O5  C4  C6  positiv
 KGH  chir_06  C6  O6  C5  C1  positiv

