# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 03:34:28 2020
#   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
 CUC  CUC  '(2S)-amino(cyclohexyl)ethanoic acid'  L-peptide  25  11  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CUC
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
 CUC  N    N  NH2    0  -0.797   1.0425   1.4874  -1.2666
 CUC  CA   C  CH1    0  -0.210   1.0591   0.8467   0.0423
 CUC  C    C  C      0   0.390   2.1942  -0.1868   0.2415
 CUC  O    O  O      0  -0.611   2.7761  -0.6110  -0.7786
 CUC  C1   C  CH1    0  -0.203  -0.2963   0.1852   0.3492
 CUC  C2   C  CH2    0  -0.409  -1.4188   1.2174   0.4462
 CUC  C3   C  CH2    0  -0.430  -2.7651   0.5740   0.7651
 CUC  C4   C  CH2    0  -0.426  -3.1181  -0.5083  -0.2491
 CUC  C5   C  CH2    0  -0.426  -2.0072  -1.5479  -0.3433
 CUC  C6   C  CH2    0  -0.431  -0.6633  -0.8997  -0.6647
 CUC  OXT  O  OC    -1  -0.620   2.4204  -0.5365   1.4188
 CUC  HN   H  HNH2   0   0.334   1.7693   2.1919  -1.2941
 CUC  HNA  H  HNH2   0   0.326   1.3387   0.7955  -1.9456
 CUC  HA   H  HCH1   0   0.209   1.1960   1.6332   0.7938
 CUC  H1   H  HCH1   0   0.201  -0.1988  -0.2934   1.3315
 CUC  H2   H  HCH2   0   0.209  -1.1716   1.9573   1.2145
 CUC  H2A  H  HCH2   0   0.205  -1.4826   1.7638  -0.4998
 CUC  H3   H  HCH2   0   0.202  -2.7261   0.1293   1.7662
 CUC  H3A  H  HCH2   0   0.219  -3.5493   1.3352   0.7975
 CUC  H4   H  HCH2   0   0.220  -4.0657  -0.9845   0.0164
 CUC  H4A  H  HCH2   0   0.203  -3.2668  -0.0482  -1.2325
 CUC  H5   H  HCH2   0   0.203  -1.9334  -2.0847   0.6094
 CUC  H5A  H  HCH2   0   0.219  -2.2513  -2.2979  -1.1005
 CUC  H6   H  HCH2   0   0.202  -0.7129  -0.4560  -1.6659
 CUC  H6A  H  HCH2   0   0.222   0.1144  -1.6671  -0.7060

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
 CUC  N   CA   single  1.458  0.019  1.458
 CUC  N   HN   single  0.890  0.020  1.040
 CUC  N   HNA  single  0.890  0.020  1.040
 CUC  C1  CA   single  1.539  0.020  1.539
 CUC  CA  C    single  1.525  0.021  1.525
 CUC  CA  HA   single  0.970  0.020  0.970
 CUC  O   C    deloc   1.231  0.020  1.231
 CUC  C   OXT  deloc   1.249  0.020  1.249
 CUC  C6  C1   single  1.530  0.020  1.530
 CUC  C2  C1   single  1.528  0.020  1.528
 CUC  C1  H1   single  0.970  0.020  1.090
 CUC  C3  C2   single  1.526  0.020  1.526
 CUC  C2  H2   single  0.970  0.020  1.090
 CUC  C2  H2A  single  0.970  0.020  1.090
 CUC  C4  C3   single  1.525  0.020  1.525
 CUC  C3  H3   single  0.970  0.020  1.090
 CUC  C3  H3A  single  0.970  0.020  1.090
 CUC  C4  C5   single  1.524  0.020  1.524
 CUC  C4  H4   single  0.970  0.020  1.090
 CUC  C4  H4A  single  0.970  0.020  1.090
 CUC  C5  C6   single  1.526  0.020  1.526
 CUC  C5  H5   single  0.970  0.020  1.090
 CUC  C5  H5A  single  0.970  0.020  1.090
 CUC  C6  H6   single  0.970  0.020  1.090
 CUC  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
 CUC  HNA  N   HN  104.30  3.000
 CUC  HNA  N   CA  107.35  3.000
 CUC  HN   N   CA  108.79  3.000
 CUC  HA   CA  C1  106.35  3.000
 CUC  HA   CA  C   110.00  3.000
 CUC  C1   CA  C   109.46  3.000
 CUC  HA   CA  N   110.00  3.000
 CUC  C    CA  N   111.00  2.800
 CUC  C1   CA  N   110.98  3.000
 CUC  OXT  C   O   126.20  3.000
 CUC  OXT  C   CA  116.18  3.000
 CUC  O    C   CA  120.80  1.700
 CUC  H1   C1  C6  107.78  3.000
 CUC  H1   C1  C2  107.65  3.000
 CUC  C6   C1  C2  110.18  3.000
 CUC  H1   C1  CA  106.73  3.000
 CUC  C2   C1  CA  111.67  3.000
 CUC  C6   C1  CA  112.57  3.000
 CUC  H2A  C2  H2  106.40  3.000
 CUC  H2A  C2  C3  109.86  3.000
 CUC  H2   C2  C3  109.73  3.000
 CUC  H2A  C2  C1  108.98  3.000
 CUC  H2   C2  C1  109.58  3.000
 CUC  C3   C2  C1  112.12  3.000
 CUC  H3A  C3  H3  106.31  3.000
 CUC  H3A  C3  C4  110.36  3.000
 CUC  H3   C3  C4  109.13  3.000
 CUC  H3A  C3  C2  110.21  3.000
 CUC  H3   C3  C2  109.30  3.000
 CUC  C4   C3  C2  111.38  3.000
 CUC  H4A  C4  H4  106.45  3.000
 CUC  H4A  C4  C5  109.25  3.000
 CUC  H4   C4  C5  110.46  3.000
 CUC  H4A  C4  C3  109.29  3.000
 CUC  H4   C4  C3  110.38  3.000
 CUC  C5   C4  C3  110.89  3.000
 CUC  H5A  C5  H5  106.32  3.000
 CUC  H5A  C5  C6  110.00  3.000
 CUC  H5   C5  C6  109.38  3.000
 CUC  H5A  C5  C4  110.36  3.000
 CUC  H5   C5  C4  109.23  3.000
 CUC  C6   C5  C4  111.41  3.000
 CUC  H6A  C6  H6  106.37  3.000
 CUC  H6A  C6  C5  109.64  3.000
 CUC  H6   C6  C5  108.93  3.000
 CUC  H6A  C6  C1  110.62  3.000
 CUC  H6   C6  C1  109.22  3.000
 CUC  C5   C6  C1  111.89  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
 CUC  Var_01  C4  C5  C6  C1   55.77  30.0  1
 CUC  Var_02  C4  C3  C2  C1  -55.47  30.0  1
 CUC  Var_03  C5  C4  C3  C2   55.05  30.0  1
 CUC  Var_04  C6  C5  C4  C3  -55.28  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
 CUC  chir_01  CA  N   C1  C   negativ
 CUC  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
 CUC  plan-1  CA   0.020
 CUC  plan-1  C    0.020
 CUC  plan-1  O    0.020
 CUC  plan-1  OXT  0.020

