# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:56:44 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1S)-1-cyclohexylethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](N)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
 8AV  8AV  (1S)-1-cyclohexylethane-1,2-diamine  ligand  28  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8AV
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
 8AV  N1   N  NH2   0  -0.792  -1.8050   1.6384   0.1686
 8AV  N2   N  NH2   0  -0.800  -3.6215  -0.5396  -0.2282
 8AV  C11  C  CH1   0  -0.067  -1.3227   0.3246  -0.2447
 8AV  C12  C  CH2   0  -0.288  -2.2575  -0.7995   0.2178
 8AV  C20  C  CH1   0  -0.233   0.1255   0.1274   0.2230
 8AV  C25  C  CH2   0  -0.402   1.0271   1.2629  -0.2716
 8AV  C24  C  CH2   0  -0.431   2.4778   1.0926   0.1673
 8AV  C23  C  CH2   0  -0.428   3.0401  -0.2521  -0.2746
 8AV  C22  C  CH2   0  -0.425   2.1629  -1.3904   0.2289
 8AV  C21  C  CH2   0  -0.429   0.7096  -1.2224  -0.2053
 8AV  H2   H  HNH2  0   0.339  -2.8051   1.6605  -0.0007
 8AV  H6   H  HNH2  0   0.339  -3.6804  -0.7005  -1.2269
 8AV  H13  H  HCH1  0   0.197  -1.3173   0.3132  -1.3450
 8AV  H14  H  HCH2  0   0.206  -2.2523  -0.8276   1.3126
 8AV  H15  H  HCH2  0   0.201  -1.8837  -1.7714  -0.1236
 8AV  H38  H  HCH1  0   0.197   0.1246   0.1533   1.3243
 8AV  H39  H  HCH2  0   0.197   0.9815   1.2949  -1.3677
 8AV  H40  H  HCH2  0   0.228   0.6424   2.2221   0.0763
 8AV  H41  H  HCH2  0   0.222   3.0848   1.9100  -0.2309
 8AV  H42  H  HCH2  0   0.205   2.5376   1.1683   1.2592
 8AV  H43  H  HCH2  0   0.205   3.0824  -0.2854  -1.3691
 8AV  H44  H  HCH2  0   0.223   4.0665  -0.3757   0.0804
 8AV  H45  H  HCH2  0   0.223   2.5443  -2.3511  -0.1263
 8AV  H46  H  HCH2  0   0.206   2.2106  -1.4270   1.3232
 8AV  H47  H  HCH2  0   0.229   0.1252  -2.0476   0.2058
 8AV  H48  H  HCH2  0   0.204   0.6432  -1.3101  -1.2972
 8AV  H1   H  HNH2  0   0.350  -4.2492  -1.2133   0.1908
 8AV  H3   H  HNH2  0   0.325  -1.7091   1.7114   1.1768

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
 8AV  C12  N2   single  1.458  0.020  1.458
 8AV  C12  C11  single  1.533  0.020  1.533
 8AV  C21  C22  single  1.526  0.020  1.526
 8AV  C21  C20  single  1.532  0.020  1.532
 8AV  C22  C23  single  1.523  0.020  1.523
 8AV  C11  C20  single  1.535  0.020  1.535
 8AV  C11  N1   single  1.459  0.020  1.459
 8AV  C20  C25  single  1.532  0.020  1.532
 8AV  C23  C24  single  1.523  0.020  1.523
 8AV  C25  C24  single  1.525  0.020  1.525
 8AV  N1   H2   single  0.890  0.020  1.040
 8AV  N2   H6   single  0.890  0.020  1.040
 8AV  C11  H13  single  0.970  0.020  1.090
 8AV  C12  H14  single  0.970  0.020  1.090
 8AV  C12  H15  single  0.970  0.020  1.090
 8AV  C20  H38  single  0.970  0.020  1.090
 8AV  C25  H39  single  0.970  0.020  1.090
 8AV  C25  H40  single  0.970  0.020  1.090
 8AV  C24  H41  single  0.970  0.020  1.090
 8AV  C24  H42  single  0.970  0.020  1.090
 8AV  C23  H43  single  0.970  0.020  1.090
 8AV  C23  H44  single  0.970  0.020  1.090
 8AV  C22  H45  single  0.970  0.020  1.090
 8AV  C22  H46  single  0.970  0.020  1.090
 8AV  C21  H47  single  0.970  0.020  1.090
 8AV  C21  H48  single  0.970  0.020  1.090
 8AV  N2   H1   single  0.890  0.020  1.040
 8AV  N1   H3   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
 8AV  H3   N1   H2   104.91  3.000
 8AV  H3   N1   C11  108.35  3.000
 8AV  H2   N1   C11  107.35  3.000
 8AV  H1   N2   H6   105.45  3.000
 8AV  H1   N2   C12  109.57  3.000
 8AV  H6   N2   C12  109.12  3.000
 8AV  H13  C11  C20  107.38  3.000
 8AV  H13  C11  C12  107.28  3.000
 8AV  C20  C11  C12  112.90  3.000
 8AV  H13  C11  N1   107.11  3.000
 8AV  C20  C11  N1   109.96  3.000
 8AV  C12  C11  N1   111.91  3.000
 8AV  H15  C12  H14  106.68  3.000
 8AV  H15  C12  C11  110.39  3.000
 8AV  H14  C12  C11  108.50  3.000
 8AV  H15  C12  N2   112.45  3.000
 8AV  H14  C12  N2   108.34  3.000
 8AV  C11  C12  N2   110.32  3.000
 8AV  H38  C20  C21  107.49  3.000
 8AV  H38  C20  C25  107.81  3.000
 8AV  C21  C20  C25  109.78  3.000
 8AV  H38  C20  C11  107.51  3.000
 8AV  C25  C20  C11  111.21  3.000
 8AV  C21  C20  C11  112.82  3.000
 8AV  H40  C25  H39  106.16  3.000
 8AV  H40  C25  C24  110.00  3.000
 8AV  H39  C25  C24  109.28  3.000
 8AV  H40  C25  C20  109.96  3.000
 8AV  H39  C25  C20  108.64  3.000
 8AV  C24  C25  C20  112.59  3.000
 8AV  H42  C24  H41  106.31  3.000
 8AV  H42  C24  C23  109.26  3.000
 8AV  H41  C24  C23  110.45  3.000
 8AV  H42  C24  C25  109.32  3.000
 8AV  H41  C24  C25  109.87  3.000
 8AV  C23  C24  C25  111.48  3.000
 8AV  H44  C23  H43  106.54  3.000
 8AV  H44  C23  C22  110.42  3.000
 8AV  H43  C23  C22  109.25  3.000
 8AV  H44  C23  C24  110.63  3.000
 8AV  H43  C23  C24  109.32  3.000
 8AV  C22  C23  C24  110.57  3.000
 8AV  H46  C22  H45  106.25  3.000
 8AV  H46  C22  C21  109.22  3.000
 8AV  H45  C22  C21  109.67  3.000
 8AV  H46  C22  C23  109.28  3.000
 8AV  H45  C22  C23  110.40  3.000
 8AV  C21  C22  C23  111.86  3.000
 8AV  H48  C21  H47  106.38  3.000
 8AV  H48  C21  C22  109.38  3.000
 8AV  H47  C21  C22  108.63  3.000
 8AV  H48  C21  C20  109.00  3.000
 8AV  H47  C21  C20  110.90  3.000
 8AV  C22  C21  C20  112.37  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
 8AV  Var_01  C23  C22  C21  C20  -55.33  30.0  1
 8AV  Var_02  C23  C24  C25  C20   55.70  30.0  1
 8AV  Var_03  C22  C23  C24  C25  -55.13  30.0  1
 8AV  Var_04  C21  C22  C23  C24   55.11  30.0  1
 8AV  Var_05  H6   N2   C12  C11   73.00  30.0  3

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
 8AV  chir_01  C11  C12  C20  N1   positiv
 8AV  chir_02  C20  C21  C11  C25  positiv

