# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:42:38 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1S,2S,3S,4S,5R,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
 UUU  UUU  (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol  ligand  28  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UUU
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
 UUU  C1   C  CH1   0   0.039   0.4798   1.0715  -0.1297
 UUU  C2   C  CH1   0  -0.315   1.1205  -0.2967  -0.3477
 UUU  C3   C  CH1   0  -0.108   0.4219  -1.4446   0.3965
 UUU  C4   C  CH1   0   0.026  -1.0792  -1.4543   0.1034
 UUU  C5   C  CH1   0   0.035  -1.7019  -0.0930   0.3960
 UUU  C6   C  CH1   0  -0.018  -1.0210   0.9979  -0.4174
 UUU  C8   C  CH2   0  -0.140   2.6240  -0.3021  -0.1034
 UUU  O8   O  OH1   0  -0.674   3.2385   0.5658  -1.0308
 UUU  O1   O  OH1   0  -0.669   0.7381   1.5310   1.1760
 UUU  O6   O  OH1   0  -0.681  -1.6618   2.2205  -0.0937
 UUU  O5   O  OH1   0  -0.687  -3.0788  -0.1838   0.0856
 UUU  N1   N  NH2   0  -0.799   0.5887  -1.3911   1.8428
 UUU  H1   H  HCH1  0   0.209   0.9153   1.7664  -0.8644
 UUU  H2   H  HCH1  0   0.248   0.9875  -0.5224  -1.4121
 UUU  H3   H  HCH1  0   0.224   0.8351  -2.3747  -0.0244
 UUU  H4   H  HCH1  0   0.219  -1.5485  -2.1926   0.7730
 UUU  H6   H  HCH1  0   0.211  -1.5574   0.1173   1.4633
 UUU  H7   H  HCH1  0   0.216  -1.1473   0.7731  -1.4843
 UUU  H8   H  HCH2  0   0.196   2.8551   0.0033   0.9234
 UUU  H9   H  HCH2  0   0.202   2.9902  -1.3319  -0.2210
 UUU  H10  H  HOH1  0   0.454   4.1696   0.6358  -0.8029
 UUU  H11  H  HOH1  0   0.441   0.2093   2.3260   1.3050
 UUU  H12  H  HOH1  0   0.459  -1.5064   2.8501  -0.8048
 UUU  H13  H  HOH1  0   0.449  -3.4403   0.7090   0.0867
 UUU  H14  H  HNH2  0   0.344   0.4265  -2.3141   2.2252
 UUU  H15  H  HNH2  0   0.348   1.5384  -1.1539   2.0919
 UUU  O2   O  OH1   0  -0.678  -1.2649  -1.8323  -1.2430
 UUU  H5   H  HOH1  0   0.447  -2.1957  -1.7097  -1.4591

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
 UUU  O8  C8   single  1.411  0.020  1.411
 UUU  C8  C2   single  1.523  0.020  1.523
 UUU  C2  C3   single  1.536  0.020  1.536
 UUU  C2  C1   single  1.526  0.020  1.526
 UUU  C3  C4   single  1.529  0.020  1.529
 UUU  C3  N1   single  1.457  0.020  1.457
 UUU  C4  C5   single  1.525  0.020  1.525
 UUU  C1  C6   single  1.530  0.020  1.530
 UUU  C1  O1   single  1.408  0.020  1.408
 UUU  C6  C5   single  1.522  0.020  1.522
 UUU  C6  O6   single  1.418  0.020  1.418
 UUU  C5  O5   single  1.414  0.020  1.414
 UUU  C1  H1   single  0.970  0.020  1.090
 UUU  C2  H2   single  0.970  0.020  1.090
 UUU  C3  H3   single  0.970  0.020  1.090
 UUU  C4  H4   single  0.970  0.020  1.090
 UUU  C5  H6   single  0.970  0.020  1.090
 UUU  C6  H7   single  0.970  0.020  1.090
 UUU  C8  H8   single  0.970  0.020  1.090
 UUU  C8  H9   single  0.970  0.020  1.090
 UUU  O8  H10  single  0.850  0.020  0.980
 UUU  O1  H11  single  0.850  0.020  0.980
 UUU  O6  H12  single  0.850  0.020  0.980
 UUU  O5  H13  single  0.850  0.020  0.980
 UUU  N1  H14  single  0.890  0.020  1.040
 UUU  N1  H15  single  0.890  0.020  1.040
 UUU  C4  O2   single  1.411  0.020  1.411
 UUU  O2  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
 UUU  H1   C1  O1   109.89  3.000
 UUU  H1   C1  C6   107.03  3.000
 UUU  O1   C1  C6   111.71  3.000
 UUU  H1   C1  C2   107.73  3.000
 UUU  O1   C1  C2   110.36  3.000
 UUU  C6   C1  C2   109.99  3.000
 UUU  H2   C2  C8   105.95  3.000
 UUU  H2   C2  C3   105.15  3.000
 UUU  C8   C2  C3   111.63  3.000
 UUU  H2   C2  C1   105.80  3.000
 UUU  C3   C2  C1   114.19  3.000
 UUU  C8   C2  C1   113.24  3.000
 UUU  H3   C3  N1   111.56  3.000
 UUU  H3   C3  C4   106.83  3.000
 UUU  N1   C3  C4   107.63  3.000
 UUU  H3   C3  C2   105.98  3.000
 UUU  N1   C3  C2   113.67  3.000
 UUU  C4   C3  C2   111.00  3.000
 UUU  O2   C4  H4   110.14  3.000
 UUU  O2   C4  C5   111.62  3.000
 UUU  H4   C4  C5   107.92  3.000
 UUU  O2   C4  C3   108.29  3.000
 UUU  H4   C4  C3   107.81  3.000
 UUU  C5   C4  C3   110.99  3.000
 UUU  H6   C5  O5   110.73  3.000
 UUU  H6   C5  C6   108.88  3.000
 UUU  O5   C5  C6   111.36  3.000
 UUU  H6   C5  C4   107.69  3.000
 UUU  O5   C5  C4   107.34  3.000
 UUU  C6   C5  C4   110.77  3.000
 UUU  H7   C6  O6   110.27  3.000
 UUU  H7   C6  C5   108.74  3.000
 UUU  O6   C6  C5   107.10  3.000
 UUU  H7   C6  C1   107.79  3.000
 UUU  O6   C6  C1   111.04  3.000
 UUU  C5   C6  C1   111.89  3.000
 UUU  H9   C8  H8   106.92  3.000
 UUU  H9   C8  O8   111.15  3.000
 UUU  H8   C8  O8   110.65  3.000
 UUU  H9   C8  C2   108.36  3.000
 UUU  H8   C8  C2   110.94  3.000
 UUU  O8   C8  C2   108.80  3.000
 UUU  H10  O8  C8   108.11  3.000
 UUU  H11  O1  C1   107.03  3.000
 UUU  H12  O6  C6   108.81  3.000
 UUU  H13  O5  C5   107.80  3.000
 UUU  H15  N1  H14  105.77  3.000
 UUU  H15  N1  C3   111.17  3.000
 UUU  H14  N1  C3   108.86  3.000
 UUU  H5   O2  C4   107.89  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
 UUU  chir_01  C1  C2  C6  O1  negativ
 UUU  chir_02  C2  C1  C3  C8  positiv
 UUU  chir_03  C3  N1  C4  C2  negativ
 UUU  chir_04  C4  O2  C3  C5  negativ
 UUU  chir_05  C5  O5  C4  C6  negativ
 UUU  chir_06  C6  O6  C5  C1  positiv

