# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 02:12:45 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1R,2S,3S,4R,5S,6R)-5-amino-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
 66U  66U  (1R,2S,3S,4R,5S,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol  ligand  28  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_66U
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
 66U  C1   C  CH1   0   0.077  -0.7304  -1.0170   0.2959
 66U  C2   C  CH1   0  -0.312  -1.1352   0.3818  -0.1667
 66U  C3   C  CH1   0  -0.117  -0.0627   1.4097   0.2415
 66U  C4   C  CH1   0   0.056   1.3252   0.9837  -0.2453
 66U  C5   C  CH1   0  -0.002   1.6909  -0.4090   0.2403
 66U  C6   C  CH1   0  -0.012   0.6466  -1.4073  -0.2302
 66U  C8   C  CH2   0  -0.130  -2.4927   0.8012   0.3938
 66U  O8   O  OH1   0  -0.670  -3.5466   0.1710  -0.3031
 66U  O1   O  OH1   0  -0.668  -1.6945  -1.9520  -0.1196
 66U  O6   O  OH1   0  -0.684   0.9297  -2.7102   0.2447
 66U  O5   O  OH1   0  -0.681   2.9751  -0.7143  -0.2643
 66U  N1   N  NH2   0  -0.783  -0.4329   2.7358  -0.2263
 66U  H1   H  HCH1  0   0.189  -0.6714  -0.9932   1.3993
 66U  H2   H  HCH1  0   0.229  -1.2021   0.3872  -1.2640
 66U  H3   H  HCH1  0   0.227  -0.0320   1.4521   1.3385
 66U  H4   H  HCH1  0   0.194   1.2985   0.9656  -1.3494
 66U  H6   H  HCH1  0   0.212   1.7038  -0.4030   1.3412
 66U  H7   H  HCH1  0   0.219   0.6145  -1.3993  -1.3295
 66U  H8   H  HCH2  0   0.177  -2.5201   0.5635   1.4685
 66U  H9   H  HCH2  0   0.216  -2.5704   1.8880   0.3091
 66U  H10  H  HOH1  0   0.448  -4.3569   0.6338  -0.0739
 66U  H11  H  HOH1  0   0.441  -1.3397  -2.8254   0.0823
 66U  H12  H  HOH1  0   0.460   1.4845  -3.1639  -0.3953
 66U  H13  H  HOH1  0   0.456   3.3554  -1.4217   0.2646
 66U  H14  H  HNH2  0   0.351   0.2620   3.4072   0.0737
 66U  H15  H  HNH2  0   0.338  -0.4192   2.7546  -1.2405
 66U  O4   O  OH1   0  -0.677   2.2537   1.9404   0.2095
 66U  H5   H  HOH1  0   0.449   3.1319   1.6526  -0.0614

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
 66U  O5  C5   single  1.413  0.020  1.413
 66U  C4  C5   single  1.520  0.020  1.520
 66U  C4  C3   single  1.531  0.020  1.531
 66U  C5  C6   single  1.519  0.020  1.519
 66U  N1  C3   single  1.454  0.020  1.454
 66U  C3  C2   single  1.541  0.020  1.541
 66U  C6  O6   single  1.415  0.020  1.415
 66U  C6  C1   single  1.525  0.020  1.525
 66U  C2  C1   single  1.528  0.020  1.528
 66U  C2  C8   single  1.527  0.020  1.527
 66U  C1  O1   single  1.406  0.020  1.406
 66U  O8  C8   single  1.412  0.020  1.412
 66U  C1  H1   single  0.970  0.020  1.090
 66U  C2  H2   single  0.970  0.020  1.090
 66U  C3  H3   single  0.970  0.020  1.090
 66U  C4  H4   single  0.970  0.020  1.090
 66U  C5  H6   single  0.970  0.020  1.090
 66U  C6  H7   single  0.970  0.020  1.090
 66U  C8  H8   single  0.970  0.020  1.090
 66U  C8  H9   single  0.970  0.020  1.090
 66U  O8  H10  single  0.850  0.020  0.980
 66U  O1  H11  single  0.850  0.020  0.980
 66U  O6  H12  single  0.850  0.020  0.980
 66U  O5  H13  single  0.850  0.020  0.980
 66U  N1  H14  single  0.890  0.020  1.040
 66U  N1  H15  single  0.890  0.020  1.040
 66U  C4  O4   single  1.409  0.020  1.409
 66U  O4  H5   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
 66U  H1   C1  O1   110.24  3.000
 66U  H1   C1  C6   107.57  3.000
 66U  O1   C1  C6   110.31  3.000
 66U  H1   C1  C2   107.26  3.000
 66U  O1   C1  C2   109.73  3.000
 66U  C6   C1  C2   111.66  3.000
 66U  H2   C2  C8   108.11  3.000
 66U  H2   C2  C3   107.67  3.000
 66U  C8   C2  C3   109.77  3.000
 66U  H2   C2  C1   108.84  3.000
 66U  C8   C2  C1   112.07  3.000
 66U  C3   C2  C1   110.25  3.000
 66U  H3   C3  N1   107.05  3.000
 66U  H3   C3  C4   107.63  3.000
 66U  N1   C3  C4   112.47  3.000
 66U  H3   C3  C2   108.05  3.000
 66U  N1   C3  C2   110.24  3.000
 66U  C4   C3  C2   111.17  3.000
 66U  O4   C4  H4   110.48  3.000
 66U  O4   C4  C5   111.14  3.000
 66U  H4   C4  C5   108.08  3.000
 66U  O4   C4  C3   107.81  3.000
 66U  H4   C4  C3   107.48  3.000
 66U  C5   C4  C3   111.81  3.000
 66U  H6   C5  O5   110.34  3.000
 66U  H6   C5  C6   108.74  3.000
 66U  O5   C5  C6   111.85  3.000
 66U  H6   C5  C4   108.50  3.000
 66U  C6   C5  C4   109.74  3.000
 66U  O5   C5  C4   107.61  3.000
 66U  H7   C6  O6   110.36  3.000
 66U  H7   C6  C5   108.95  3.000
 66U  O6   C6  C5   111.31  3.000
 66U  H7   C6  C1   108.46  3.000
 66U  O6   C6  C1   107.48  3.000
 66U  C5   C6  C1   110.22  3.000
 66U  H9   C8  H8   106.77  3.000
 66U  H9   C8  O8   110.65  3.000
 66U  H8   C8  O8   111.52  3.000
 66U  H9   C8  C2   107.93  3.000
 66U  H8   C8  C2   108.73  3.000
 66U  O8   C8  C2   111.08  3.000
 66U  H10  O8  C8   107.26  3.000
 66U  H11  O1  C1   106.75  3.000
 66U  H12  O6  C6   109.06  3.000
 66U  H13  O5  C5   108.78  3.000
 66U  H15  N1  H14  105.96  3.000
 66U  H15  N1  C3   109.58  3.000
 66U  H14  N1  C3   109.57  3.000
 66U  H5   O4  C4   107.90  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
 66U  chir_01  C1  C6  C2  O1  negativ
 66U  chir_02  C2  C3  C1  C8  negativ
 66U  chir_03  C3  N1  C4  C2  positiv
 66U  chir_04  C4  O4  C3  C5  positiv
 66U  chir_05  C5  O5  C4  C6  negativ
 66U  chir_06  C6  O6  C5  C1  positiv

