# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 00:09:21 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  22  11  .  2022-03-23  2022-11-18
;
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   0.551  -0.1210   0.0511  -3.3350
 UN1  O1'   O  O     0  -0.445   0.8965   0.6626  -3.5476
 UN1  O2'   O  OH1   0  -0.598  -0.9234  -0.3781  -4.3052
 UN1  C1    C  CH2   0  -0.579  -0.6401  -0.3249  -1.9752
 UN1  C3    C  C     0   0.547  -0.2593  -0.0109   2.9919
 UN1  C4    C  CH1   0  -0.217   0.4688   0.3091   1.7024
 UN1  C5    C  CH2   0  -0.438  -0.3713  -0.2053   0.5172
 UN1  C6    C  CH2   0  -0.425   0.2066   0.2056  -0.8301
 UN1  N4    N  NH2   0  -0.784   1.8175  -0.2087   1.7819
 UN1  H2'   H  HOH1  0   0.478  -0.5607  -0.1298  -5.1686
 UN1  H1C1  H  HCH2  0   0.280  -0.7026  -1.4171  -1.9292
 UN1  H1C2  H  HCH2  0   0.277  -1.6724   0.0282  -1.8901
 UN1  H4    H  HCH1  0   0.269   0.5327   1.3990   1.6212
 UN1  H5C1  H  HCH2  0   0.233  -0.4359  -1.2971   0.5787
 UN1  H5C2  H  HCH2  0   0.239  -1.3941   0.1719   0.5979
 UN1  H6C1  H  HCH2  0   0.235   0.2621   1.2962  -0.8829
 UN1  H6C2  H  HCH2  0   0.227   1.2283  -0.1660  -0.9345
 UN1  H4N1  H  HNH2  0   0.345   1.8115  -1.2187   1.7015
 UN1  H4N2  H  HNH2  0   0.358   2.3597   0.1355   1.0012
 UN1  H5'   H  HOH1  0   0.481  -1.7865   0.5137   3.9801
 UN1  O5'   O  OH1   0  -0.595  -1.3166   0.7732   3.1736
 UN1  O58   O  O     0  -0.440   0.0515  -0.8897   3.7552

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'   double  1.206  0.020  1.206
 UN1  C1'  O2'   single  1.330  0.020  1.330
 UN1  C1'  C1    single  1.503  0.020  1.503
 UN1  O2'  H2'   single  0.850  0.020  0.980
 UN1  O58  C3    double  1.205  0.020  1.205
 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  1.515  0.020  1.515
 UN1  C3   O5'   single  1.329  0.020  1.329
 UN1  C4   C5    single  1.541  0.020  1.541
 UN1  C4   N4    single  1.447  0.020  1.447
 UN1  C4   H4    single  0.970  0.020  1.090
 UN1  C5   C6    single  1.523  0.020  1.523
 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
 UN1  O5'  H5'   single  0.850  0.020  0.980

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'   111.77  3.000
 UN1  C1    C1'  O1'   125.28  3.000
 UN1  O2'   C1'  O1'   122.95  3.000
 UN1  H2'   O2'  C1'   109.97  3.000
 UN1  H1C2  C1   H1C1  105.35  3.000
 UN1  H1C2  C1   C6    110.75  3.000
 UN1  H1C1  C1   C6    110.39  3.000
 UN1  H1C2  C1   C1'   108.38  3.000
 UN1  H1C1  C1   C1'   107.89  3.000
 UN1  C6    C1   C1'   113.69  3.000
 UN1  O5'   C3   C4    111.97  3.000
 UN1  O5'   C3   O58   123.30  3.000
 UN1  C4    C3   O58   124.70  3.000
 UN1  H4    C4   N4    107.82  3.000
 UN1  H4    C4   C5    107.88  3.000
 UN1  N4    C4   C5    115.53  3.000
 UN1  H4    C4   C3    107.54  3.000
 UN1  N4    C4   C3    109.00  3.000
 UN1  C5    C4   C3    108.79  3.000
 UN1  H5C2  C5   H5C1  106.54  3.000
 UN1  H5C2  C5   C6    109.11  3.000
 UN1  H5C1  C5   C6    109.94  3.000
 UN1  H5C2  C5   C4    109.76  3.000
 UN1  H5C1  C5   C4    108.77  3.000
 UN1  C6    C5   C4    112.55  3.000
 UN1  H6C2  C6   H6C1  106.69  3.000
 UN1  H6C2  C6   C5    110.35  3.000
 UN1  H6C1  C6   C5    109.34  3.000
 UN1  H6C2  C6   C1    109.30  3.000
 UN1  H6C1  C6   C1    109.89  3.000
 UN1  C5    C6   C1    111.17  3.000
 UN1  H4N2  N4   H4N1  106.34  3.000
 UN1  H4N2  N4   C4    109.61  3.000
 UN1  H4N1  N4   C4    110.30  3.000
 UN1  H5'   O5'  C3    109.98  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  CONST_01  H2'  O2'  C1'  O1'    0.00   0.0  0
 UN1  CONST_02  H5'  O5'  C3   O58    0.00   0.0  0
 UN1  Var_01    C5   C6   C1   C1'  179.88  30.0  3
 UN1  Var_02    C6   C1   C1'  O1'    3.17  30.0  3
 UN1  Var_03    C4   C5   C6   C1   179.64  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-1  H2'  0.020
 UN1  plan-2  C3   0.020
 UN1  plan-2  C4   0.020
 UN1  plan-2  H5'  0.020
 UN1  plan-2  O5'  0.020
 UN1  plan-2  O58  0.020

