# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:08:57 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S)-amino(cyclohexyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C1CCCCC1)C(O)=O
#
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
 CHG  CHG  '(2S)-amino(cyclohexyl)ethanoic acid'  L-peptide  25  11  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CHG
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
 CHG  N    N  NH2    0  -0.797  15.3976  -15.4084  22.0818
 CHG  CA   C  CH1    0  -0.211  15.0909  -16.7708  22.5039
 CHG  C    C  C      0   0.387  16.2439  -17.4948  23.2485
 CHG  O    O  O      0  -0.612  15.9330  -18.5428  23.8520
 CHG  C1   C  CH1    0  -0.201  14.6224  -17.6278  21.3139
 CHG  C2   C  CH2    0  -0.408  13.3040  -17.1239  20.7281
 CHG  C3   C  CH2    0  -0.428  12.8190  -17.9974  19.5749
 CHG  C4   C  CH2    0  -0.425  13.8790  -18.1089  18.4845
 CHG  C5   C  CH2    0  -0.424  15.1982  -18.6149  19.0569
 CHG  C6   C  CH2    0  -0.430  15.6777  -17.7403  20.2118
 CHG  OXT  O  OC    -1  -0.604  17.3844  -16.9926  23.1701
 CHG  HN   H  HNH2   0   0.332  15.3425  -14.7999  22.8894
 CHG  HNA  H  HNH2   0   0.325  16.3772  -15.3879  21.8218
 CHG  HA   H  HCH1   0   0.206  14.2431  -16.7153  23.1972
 CHG  H1   H  HCH1   0   0.198  14.4419  -18.6363  21.7061
 CHG  H2   H  HCH2   0   0.209  12.5431  -17.0873  21.5144
 CHG  H2A  H  HCH2   0   0.201  13.4329  -16.0958  20.3751
 CHG  H3   H  HCH2   0   0.202  12.5823  -18.9990  19.9510
 CHG  H3A  H  HCH2   0   0.217  11.8904  -17.5953  19.1609
 CHG  H4   H  HCH2   0   0.219  13.5348  -18.7659  17.6813
 CHG  H4A  H  HCH2   0   0.203  14.0365  -17.1228  18.0335
 CHG  H5   H  HCH2   0   0.203  15.0659  -19.6431  19.4125
 CHG  H5A  H  HCH2   0   0.219  15.9601  -18.6556  18.2739
 CHG  H6   H  HCH2   0   0.201  15.9091  -16.7399  19.8283
 CHG  H6A  H  HCH2   0   0.220  16.6124  -18.1402  20.6146

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
 CHG  N   CA   single  1.458  0.019  1.458
 CHG  N   HN   single  0.890  0.020  1.040
 CHG  N   HNA  single  0.890  0.020  1.040
 CHG  C1  CA   single  1.539  0.020  1.539
 CHG  CA  C    single  1.525  0.021  1.525
 CHG  CA  HA   single  0.970  0.020  0.970
 CHG  O   C    deloc   1.231  0.020  1.231
 CHG  C   OXT  deloc   1.249  0.020  1.249
 CHG  C6  C1   single  1.530  0.020  1.530
 CHG  C2  C1   single  1.528  0.020  1.528
 CHG  C1  H1   single  0.970  0.020  1.090
 CHG  C3  C2   single  1.526  0.020  1.526
 CHG  C2  H2   single  0.970  0.020  1.090
 CHG  C2  H2A  single  0.970  0.020  1.090
 CHG  C4  C3   single  1.525  0.020  1.525
 CHG  C3  H3   single  0.970  0.020  1.090
 CHG  C3  H3A  single  0.970  0.020  1.090
 CHG  C4  C5   single  1.524  0.020  1.524
 CHG  C4  H4   single  0.970  0.020  1.090
 CHG  C4  H4A  single  0.970  0.020  1.090
 CHG  C5  C6   single  1.526  0.020  1.526
 CHG  C5  H5   single  0.970  0.020  1.090
 CHG  C5  H5A  single  0.970  0.020  1.090
 CHG  C6  H6   single  0.970  0.020  1.090
 CHG  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
 CHG  HNA  N   HN  104.18  3.000
 CHG  HNA  N   CA  107.23  3.000
 CHG  HN   N   CA  108.60  3.000
 CHG  HA   CA  C1  106.36  3.000
 CHG  HA   CA  C   110.00  3.000
 CHG  C1   CA  C   109.71  3.000
 CHG  HA   CA  N   110.00  3.000
 CHG  C    CA  N   111.00  2.800
 CHG  C1   CA  N   111.11  3.000
 CHG  OXT  C   O   126.54  3.000
 CHG  OXT  C   CA  120.80  1.700
 CHG  O    C   CA  120.80  1.700
 CHG  H1   C1  C6  107.66  3.000
 CHG  H1   C1  C2  107.35  3.000
 CHG  C6   C1  C2  110.07  3.000
 CHG  H1   C1  CA  106.59  3.000
 CHG  C2   C1  CA  112.04  3.000
 CHG  C6   C1  CA  112.82  3.000
 CHG  H2A  C2  H2  106.38  3.000
 CHG  H2A  C2  C3  109.35  3.000
 CHG  H2   C2  C3  109.94  3.000
 CHG  H2A  C2  C1  109.38  3.000
 CHG  H2   C2  C1  109.59  3.000
 CHG  C3   C2  C1  112.04  3.000
 CHG  H3A  C3  H3  106.42  3.000
 CHG  H3A  C3  C4  110.27  3.000
 CHG  H3   C3  C4  109.20  3.000
 CHG  H3A  C3  C2  110.22  3.000
 CHG  H3   C3  C2  109.43  3.000
 CHG  C4   C3  C2  111.19  3.000
 CHG  H4A  C4  H4  106.48  3.000
 CHG  H4A  C4  C5  109.20  3.000
 CHG  H4   C4  C5  110.41  3.000
 CHG  H4A  C4  C3  109.18  3.000
 CHG  H4   C4  C3  110.52  3.000
 CHG  C5   C4  C3  110.93  3.000
 CHG  H5A  C5  H5  106.35  3.000
 CHG  H5A  C5  C6  110.14  3.000
 CHG  H5   C5  C6  109.27  3.000
 CHG  H5A  C5  C4  110.28  3.000
 CHG  H5   C5  C4  109.20  3.000
 CHG  C6   C5  C4  111.46  3.000
 CHG  H6A  C6  H6  106.40  3.000
 CHG  H6A  C6  C5  109.74  3.000
 CHG  H6   C6  C5  108.94  3.000
 CHG  H6A  C6  C1  110.56  3.000
 CHG  H6   C6  C1  109.30  3.000
 CHG  C5   C6  C1  111.75  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
 CHG  Var_01  C4  C5  C6  C1   55.76  30.0  1
 CHG  Var_02  C4  C3  C2  C1  -55.84  30.0  1
 CHG  Var_03  C5  C4  C3  C2   55.13  30.0  1
 CHG  Var_04  C6  C5  C4  C3  -55.25  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
 CHG  chir_01  CA  N   C1  C   negativ
 CHG  chir_02  C1  C2  C6  CA  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CHG  plan-1  CA   0.020
 CHG  plan-1  C    0.020
 CHG  plan-1  O    0.020
 CHG  plan-1  OXT  0.020

