# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:01:55 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: cyclohexanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]C1CCCCC1
#
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
 HAI  HAI  'cyclohexanaminium        '  ligand  21  7  .  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_HAI
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
 HAI  C1   C  CH1   0  -0.118  -0.9364  -0.0207   0.3395
 HAI  C2   C  CH2   0  -0.439  -0.2649  -1.2829  -0.1757
 HAI  C3   C  CH2   0  -0.442   1.2131  -1.2816   0.2055
 HAI  C4   C  CH2   0  -0.437   1.9134  -0.0231  -0.2942
 HAI  C5   C  CH2   0  -0.442   1.2173   1.2342   0.2146
 HAI  C6   C  CH2   0  -0.439  -0.2608   1.2430  -0.1665
 HAI  N    N  NT3   1  -0.784  -2.3748  -0.0168  -0.0636
 HAI  H1   H  HCH1  0   0.294  -0.9425  -0.0244   1.4311
 HAI  H21  H  HCH2  0   0.260  -0.7623  -2.1661   0.2324
 HAI  H22  H  HCH2  0   0.238  -0.3645  -1.3308  -1.2655
 HAI  H31  H  HCH2  0   0.226   1.3077  -1.3501   1.2940
 HAI  H32  H  HCH2  0   0.246   1.6903  -2.1739  -0.2031
 HAI  H41  H  HCH2  0   0.240   2.9600  -0.0261   0.0164
 HAI  H42  H  HCH2  0   0.219   1.9102  -0.0190  -1.3890
 HAI  H51  H  HCH2  0   0.226   1.3119   1.2946   1.3036
 HAI  H52  H  HCH2  0   0.246   1.6974   2.1278  -0.1875
 HAI  H61  H  HCH2  0   0.238  -0.3600   1.2994  -1.2560
 HAI  H62  H  HCH2  0   0.260  -0.7551   2.1250   0.2483
 HAI  HN1  H  HNT3  0   0.472  -2.8711  -0.8348   0.2904
 HAI  HN2  H  HNT3  0   0.464  -2.4866  -0.0162  -1.0779
 HAI  HN3  H  HNT3  0   0.472  -2.8668   0.8036   0.2912

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
 HAI  C1  C2   single  1.520  0.020  1.520
 HAI  C1  C6   single  1.520  0.020  1.520
 HAI  C1  N    single  1.494  0.020  1.494
 HAI  C1  H1   single  0.970  0.020  1.090
 HAI  C2  C3   single  1.526  0.020  1.526
 HAI  C2  H21  single  0.970  0.020  1.090
 HAI  C2  H22  single  0.970  0.020  1.090
 HAI  C3  C4   single  1.524  0.020  1.524
 HAI  C3  H31  single  0.970  0.020  1.090
 HAI  C3  H32  single  0.970  0.020  1.090
 HAI  C4  C5   single  1.524  0.020  1.524
 HAI  C4  H41  single  0.970  0.020  1.090
 HAI  C4  H42  single  0.970  0.020  1.090
 HAI  C5  C6   single  1.526  0.020  1.526
 HAI  C5  H51  single  0.970  0.020  1.090
 HAI  C5  H52  single  0.970  0.020  1.090
 HAI  C6  H61  single  0.970  0.020  1.090
 HAI  C6  H62  single  0.970  0.020  1.090
 HAI  N   HN1  single  0.890  0.020  1.040
 HAI  N   HN2  single  0.890  0.020  1.040
 HAI  N   HN3  single  0.890  0.020  1.040

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
 HAI  H1   C1  N    105.34  3.000
 HAI  H1   C1  C6   109.77  3.000
 HAI  N    C1  C6   109.64  3.000
 HAI  H1   C1  C2   109.80  3.000
 HAI  N    C1  C2   109.64  3.000
 HAI  C6   C1  C2   112.42  3.000
 HAI  H22  C2  H21  107.15  3.000
 HAI  H22  C2  C3   109.67  3.000
 HAI  H21  C2  C3   110.38  3.000
 HAI  H22  C2  C1   109.48  3.000
 HAI  H21  C2  C1   110.09  3.000
 HAI  C3   C2  C1   110.03  3.000
 HAI  H32  C3  H31  106.46  3.000
 HAI  H32  C3  C4   110.57  3.000
 HAI  H31  C3  C4   109.75  3.000
 HAI  H32  C3  C2   109.23  3.000
 HAI  H31  C3  C2   109.38  3.000
 HAI  C4   C3  C2   111.33  3.000
 HAI  H42  C4  H41  106.70  3.000
 HAI  H42  C4  C5   109.23  3.000
 HAI  H41  C4  C5   110.18  3.000
 HAI  H42  C4  C3   109.24  3.000
 HAI  H41  C4  C3   110.17  3.000
 HAI  C5   C4  C3   111.21  3.000
 HAI  H52  C5  H51  106.46  3.000
 HAI  H52  C5  C6   109.22  3.000
 HAI  H51  C5  C6   109.37  3.000
 HAI  H52  C5  C4   110.58  3.000
 HAI  H51  C5  C4   109.76  3.000
 HAI  C6   C5  C4   111.32  3.000
 HAI  H62  C6  H61  107.16  3.000
 HAI  H62  C6  C5   110.36  3.000
 HAI  H61  C6  C5   109.65  3.000
 HAI  H62  C6  C1   110.10  3.000
 HAI  H61  C6  C1   109.49  3.000
 HAI  C5   C6  C1   110.03  3.000
 HAI  HN3  N   HN2  106.99  3.000
 HAI  HN3  N   HN1  106.83  3.000
 HAI  HN2  N   HN1  106.98  3.000
 HAI  HN3  N   C1   111.88  3.000
 HAI  HN2  N   C1   111.94  3.000
 HAI  HN1  N   C1   111.88  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
 HAI  Var_01  C4  C3  C2  C1  -55.47  30.0  1
 HAI  Var_02  C4  C5  C6  C1   55.46  30.0  1
 HAI  Var_03  C5  C4  C3  C2   55.68  30.0  1
 HAI  Var_04  C6  C5  C4  C3  -55.68  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
 HAI  chir_01  C1  C2  C6  N  negativ

