# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:52:56 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (2S)-2-aminohexanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCC(O)=O)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
 UN1  UN1  '(2S)-2-aminohexanedioic acid'  L-peptide  20  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UN1
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
 UN1  C1'   C  C      0   0.409  -0.2292   0.0855  -3.4016
 UN1  O1'   O  O      0  -0.610   0.8314   0.7280  -3.5330
 UN1  O2'   O  OC    -1  -0.635  -0.9910  -0.2756  -4.3248
 UN1  C1    C  CH2    0  -0.577  -0.6545  -0.3243  -1.9810
 UN1  C3    C  C      0   0.403  -0.3030   0.0721   3.0193
 UN1  C4    C  CH1    0  -0.204   0.4586   0.3748   1.7115
 UN1  C5    C  CH2    0  -0.422  -0.3491  -0.1812   0.5271
 UN1  C6    C  CH2    0  -0.409   0.1671   0.2533  -0.8400
 UN1  N4    N  NH2    0  -0.802   1.8281  -0.1132   1.7884
 UN1  H1C1  H  HCH2   0   0.218  -0.6319  -1.4198  -1.9255
 UN1  H1C2  H  HCH2   0   0.212  -1.7096  -0.0601  -1.8477
 UN1  H4    H  HCH1   0   0.195   0.4934   1.4655   1.5958
 UN1  H5C1  H  HCH2   0   0.199  -0.3581  -1.2768   0.5885
 UN1  H5C2  H  HCH2   0   0.205  -1.3901   0.1399   0.6287
 UN1  H6C1  H  HCH2   0   0.201   0.1578   1.3467  -0.8922
 UN1  H6C2  H  HCH2   0   0.195   1.2123  -0.0433  -0.9669
 UN1  H4N1  H  HNH2   0   0.324   1.8006  -1.0790   2.0914
 UN1  H4N2  H  HNH2   0   0.331   2.2482  -0.1140   0.8674
 UN1  O58   O  O      0  -0.610   0.1264  -0.8552   3.7350
 UN1  O5'   O  OC    -1  -0.622  -1.3211   0.7614   3.2338

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
 UN1  C1'  O1'   deloc   1.247  0.020  1.247
 UN1  C1'  O2'   deloc   1.250  0.020  1.250
 UN1  C1'  C1    single  1.538  0.020  1.538
 UN1  O58  C3    deloc   1.248  0.020  1.248
 UN1  C1   C6    single  1.520  0.020  1.520
 UN1  C1   H1C1  single  0.970  0.020  1.090
 UN1  C1   H1C2  single  0.970  0.020  1.090
 UN1  C3   C4    single  1.543  0.020  1.543
 UN1  C3   O5'   deloc   1.248  0.020  1.248
 UN1  C4   C5    single  1.538  0.020  1.538
 UN1  C4   N4    single  1.456  0.020  1.456
 UN1  C4   H4    single  0.970  0.020  1.090
 UN1  C5   C6    single  1.524  0.020  1.524
 UN1  C5   H5C1  single  0.970  0.020  1.090
 UN1  C5   H5C2  single  0.970  0.020  1.090
 UN1  C6   H6C1  single  0.970  0.020  1.090
 UN1  C6   H6C2  single  0.970  0.020  1.090
 UN1  N4   H4N1  single  0.890  0.020  1.040
 UN1  N4   H4N2  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
 UN1  C1    C1'  O2'   115.88  3.000
 UN1  C1    C1'  O1'   118.01  3.000
 UN1  O2'   C1'  O1'   126.10  3.000
 UN1  H1C2  C1   H1C1  104.74  3.000
 UN1  H1C2  C1   C6    109.73  3.000
 UN1  H1C1  C1   C6    109.29  3.000
 UN1  H1C2  C1   C1'   108.32  3.000
 UN1  H1C1  C1   C1'   107.88  3.000
 UN1  C6    C1   C1'   116.27  3.000
 UN1  O5'   C3   C4    116.10  3.000
 UN1  O5'   C3   O58   126.35  3.000
 UN1  C4    C3   O58   117.52  3.000
 UN1  H4    C4   N4    108.00  3.000
 UN1  H4    C4   C5    107.15  3.000
 UN1  N4    C4   C5    114.43  3.000
 UN1  H4    C4   C3    107.45  3.000
 UN1  N4    C4   C3    110.71  3.000
 UN1  C5    C4   C3    108.82  3.000
 UN1  H5C2  C5   H5C1  106.26  3.000
 UN1  H5C2  C5   C6    108.77  3.000
 UN1  H5C1  C5   C6    109.73  3.000
 UN1  H5C2  C5   C4    108.79  3.000
 UN1  H5C1  C5   C4    108.79  3.000
 UN1  C6    C5   C4    114.19  3.000
 UN1  H6C2  C6   H6C1  105.87  3.000
 UN1  H6C2  C6   C5    110.51  3.000
 UN1  H6C1  C6   C5    108.94  3.000
 UN1  H6C2  C6   C1    109.04  3.000
 UN1  H6C1  C6   C1    109.82  3.000
 UN1  C5    C6   C1    112.45  3.000
 UN1  H4N2  N4   H4N1  106.43  3.000
 UN1  H4N2  N4   C4    110.03  3.000
 UN1  H4N1  N4   C4    108.06  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
 UN1  Var_01  C5  C6  C1   C1'  178.62  30.0  3
 UN1  Var_02  C6  C1  C1'  O1'    7.87  30.0  3
 UN1  Var_03  C4  C5  C6   C1   179.68  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
 UN1  chir_01  C4  C3  C5  N4  positiv

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
 UN1  plan-1  C1'  0.020
 UN1  plan-1  O1'  0.020
 UN1  plan-1  O2'  0.020
 UN1  plan-1  C1   0.020
 UN1  plan-2  C3   0.020
 UN1  plan-2  C4   0.020
 UN1  plan-2  O58  0.020
 UN1  plan-2  O5'  0.020

