# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:01:01 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: trans-4-aminocyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@@H](O)CC1
#
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
 SZ3  SZ3  trans-4-aminocyclohexanol  ligand  21  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SZ3
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
 SZ3  N    N  NH2   0  -0.806   2.8312  -0.0177  -0.1407
 SZ3  O    O  OH1   0  -0.680  -2.7929  -0.0465   0.0888
 SZ3  C1   C  CH1   0  -0.052   1.4486  -0.0098   0.3154
 SZ3  C2   C  CH2   0  -0.443   0.7289  -1.2523  -0.1967
 SZ3  C3   C  CH2   0  -0.463  -0.7467  -1.2508   0.1872
 SZ3  C4   C  CH1   0   0.084  -1.4388   0.0055  -0.3160
 SZ3  C5   C  CH2   0  -0.479  -0.7301   1.2526   0.2009
 SZ3  C6   C  CH2   0  -0.443   0.7450   1.2462  -0.1860
 SZ3  HN   H  HNH2  0   0.340   3.3195   0.7822   0.2447
 SZ3  HNA  H  HNH2  0   0.340   3.3066  -0.8304   0.2338
 SZ3  H1   H  HCH1  0   0.186   1.3676  -0.0140   1.4158
 SZ3  H2   H  HCH2  0   0.213   0.8327  -1.2958  -1.2866
 SZ3  H2A  H  HCH2  0   0.232   1.2119  -2.1511   0.1978
 SZ3  H3   H  HCH2  0   0.235  -1.2397  -2.1369  -0.2209
 SZ3  H3A  H  HCH2  0   0.216  -0.8472  -1.3054   1.2772
 SZ3  H4   H  HCH1  0   0.183  -1.3679   0.0112  -1.4158
 SZ3  H5   H  HCH2  0   0.232  -1.2152   2.1495  -0.1967
 SZ3  H5A  H  HCH2  0   0.216  -0.8316   1.2961   1.2912
 SZ3  H6   H  HCH2  0   0.231   1.2381   2.1364   0.2152
 SZ3  H6A  H  HCH2  0   0.213   0.8480   1.2975  -1.2757
 SZ3  HO   H  HOH1  0   0.445  -3.2349   0.7409  -0.2437

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
 SZ3  N   C1   single  1.456  0.020  1.456
 SZ3  O   C4   single  1.414  0.020  1.414
 SZ3  C1  C2   single  1.524  0.020  1.524
 SZ3  C1  C6   single  1.524  0.020  1.524
 SZ3  C2  C3   single  1.525  0.020  1.525
 SZ3  C3  C4   single  1.520  0.020  1.520
 SZ3  C4  C5   single  1.525  0.020  1.525
 SZ3  C5  C6   single  1.525  0.020  1.525
 SZ3  N   HN   single  0.890  0.020  1.040
 SZ3  N   HNA  single  0.890  0.020  1.040
 SZ3  O   HO   single  0.850  0.020  0.980
 SZ3  C1  H1   single  0.970  0.020  1.090
 SZ3  C2  H2   single  0.970  0.020  1.090
 SZ3  C2  H2A  single  0.970  0.020  1.090
 SZ3  C3  H3   single  0.970  0.020  1.090
 SZ3  C3  H3A  single  0.970  0.020  1.090
 SZ3  C4  H4   single  0.970  0.020  1.090
 SZ3  C5  H5   single  0.970  0.020  1.090
 SZ3  C5  H5A  single  0.970  0.020  1.090
 SZ3  C6  H6   single  0.970  0.020  1.090
 SZ3  C6  H6A  single  0.970  0.020  1.090

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
 SZ3  HNA  N   HN  105.45  3.000
 SZ3  HNA  N   C1  109.52  3.000
 SZ3  HN   N   C1  109.52  3.000
 SZ3  HO   O   C4  108.11  3.000
 SZ3  H1   C1  C6  107.29  3.000
 SZ3  H1   C1  C2  107.29  3.000
 SZ3  C6   C1  C2  110.07  3.000
 SZ3  H1   C1  N   112.47  3.000
 SZ3  C6   C1  N   109.86  3.000
 SZ3  C2   C1  N   109.79  3.000
 SZ3  H2A  C2  H2  106.52  3.000
 SZ3  H2A  C2  C3  109.71  3.000
 SZ3  H2   C2  C3  110.01  3.000
 SZ3  H2A  C2  C1  109.88  3.000
 SZ3  H2   C2  C1  108.77  3.000
 SZ3  C3   C2  C1  111.80  3.000
 SZ3  H3A  C3  H3  106.84  3.000
 SZ3  H3A  C3  C4  109.19  3.000
 SZ3  H3   C3  C4  109.94  3.000
 SZ3  H3A  C3  C2  109.82  3.000
 SZ3  H3   C3  C2  109.97  3.000
 SZ3  C4   C3  C2  110.98  3.000
 SZ3  H4   C4  C5  107.71  3.000
 SZ3  H4   C4  C3  107.78  3.000
 SZ3  C5   C4  C3  110.62  3.000
 SZ3  H4   C4  O   110.33  3.000
 SZ3  C5   C4  O   112.22  3.000
 SZ3  C3   C4  O   108.11  3.000
 SZ3  H5A  C5  H5  106.73  3.000
 SZ3  H5A  C5  C6  110.01  3.000
 SZ3  H5   C5  C6  109.88  3.000
 SZ3  H5A  C5  C4  109.07  3.000
 SZ3  H5   C5  C4  109.94  3.000
 SZ3  C6   C5  C4  111.11  3.000
 SZ3  H6A  C6  H6  106.51  3.000
 SZ3  H6A  C6  C5  110.06  3.000
 SZ3  H6   C6  C5  109.85  3.000
 SZ3  H6A  C6  C1  108.80  3.000
 SZ3  H6   C6  C1  109.99  3.000
 SZ3  C5   C6  C1  111.50  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
 SZ3  Var_01  C4  C3  C2  C1   56.34  30.0  1
 SZ3  Var_02  C4  C5  C6  C1  -56.44  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
 SZ3  chir_01  C1  N  C2  C6  positiv
 SZ3  chir_02  C4  O  C3  C5  positiv

