# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:06:53 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@](C)(O)[C@H](N)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
 0E5  0E5  '(2S,3S)-2-amino-3-hydroxy-3-methylpentanoic acid (non-preferred name)'  L-peptide  22  10  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0E5
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
 0E5  C1   C  CH3    0  -0.672   2.7614  -1.3420   0.2196
 0E5  C2   C  CH2    0  -0.426   1.3936  -1.0084  -0.3618
 0E5  C3   C  CT     0   0.210   0.8349   0.3708   0.0370
 0E5  C4   C  CH3    0  -0.685   1.7767   1.4743  -0.4282
 0E5  N1   N  NH2    0  -0.800  -1.1934   1.8448  -0.3997
 0E5  C19  C  CH1    0  -0.221  -0.5619   0.5452  -0.6181
 0E5  C20  C  C      0   0.445  -1.5701  -0.5125  -0.1174
 0E5  O6   O  O      0  -0.619  -1.5937  -0.7031   1.1310
 0E5  H1   H  HCH3   0   0.217   3.5519  -0.7158  -0.1953
 0E5  H2   H  HCH3   0   0.218   2.7705  -1.2176   1.3028
 0E5  H3   H  HCH3   0   0.225   3.0262  -2.3783   0.0050
 0E5  H4   H  HCH2   0   0.206   1.4382  -1.0711  -1.4538
 0E5  H5   H  HCH2   0   0.220   0.6887  -1.7835  -0.0457
 0E5  H6   H  HCH3   0   0.216   1.8864   1.4611  -1.5143
 0E5  H7   H  HCH3   0   0.220   1.4143   2.4605  -0.1352
 0E5  H8   H  HCH3   0   0.235   2.7714   1.3579   0.0043
 0E5  H30  H  HNH2   0   0.331  -1.1710   2.0660   0.5890
 0E5  H31  H  HCH1   0   0.209  -0.4404   0.4217  -1.6983
 0E5  OXT  O  OC    -1  -0.584  -2.3078  -1.0663  -0.9439
 0E5  H10  H  HNH2   0   0.346  -0.6632   2.5729  -0.8616
 0E5  O3   O  OH1    0  -0.721   0.7181   0.4782   1.4433
 0E5  H9   H  HOH1   0   0.429  -0.1215   0.0019   1.6415

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
 0E5  C1   C2   single  1.523  0.020  1.523
 0E5  C2   C3   single  1.541  0.020  1.541
 0E5  C20  O6   deloc   1.263  0.020  1.263
 0E5  C20  C19  single  1.545  0.020  1.545
 0E5  C4   C3   single  1.523  0.020  1.523
 0E5  C3   C19  single  1.553  0.020  1.553
 0E5  C19  N1   single  1.461  0.020  1.461
 0E5  C1   H1   single  0.970  0.020  1.090
 0E5  C1   H2   single  0.970  0.020  1.090
 0E5  C1   H3   single  0.970  0.020  1.090
 0E5  C2   H4   single  0.970  0.020  1.090
 0E5  C2   H5   single  0.970  0.020  1.090
 0E5  C4   H6   single  0.970  0.020  1.090
 0E5  C4   H7   single  0.970  0.020  1.090
 0E5  C4   H8   single  0.970  0.020  1.090
 0E5  N1   H30  single  0.890  0.020  1.040
 0E5  C19  H31  single  0.970  0.020  1.090
 0E5  C20  OXT  deloc   1.239  0.020  1.239
 0E5  N1   H10  single  0.890  0.020  1.040
 0E5  C3   O3   single  1.415  0.020  1.415
 0E5  O3   H9   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
 0E5  H3   C1   H2   107.57  3.000
 0E5  H3   C1   H1   107.14  3.000
 0E5  H2   C1   H1   107.84  3.000
 0E5  H3   C1   C2   110.55  3.000
 0E5  H2   C1   C2   111.20  3.000
 0E5  H1   C1   C2   112.33  3.000
 0E5  H5   C2   H4   105.89  3.000
 0E5  H5   C2   C3   109.01  3.000
 0E5  H4   C2   C3   108.92  3.000
 0E5  H5   C2   C1   108.24  3.000
 0E5  H4   C2   C1   109.37  3.000
 0E5  C3   C2   C1   115.02  3.000
 0E5  O3   C3   C19  109.66  3.000
 0E5  O3   C3   C4   107.43  3.000
 0E5  C19  C3   C4   110.24  3.000
 0E5  O3   C3   C2   110.80  3.000
 0E5  C19  C3   C2   108.52  3.000
 0E5  C4   C3   C2   110.20  3.000
 0E5  H8   C4   H7   107.04  3.000
 0E5  H8   C4   H6   107.55  3.000
 0E5  H7   C4   H6   108.15  3.000
 0E5  H8   C4   C3   111.43  3.000
 0E5  H7   C4   C3   111.56  3.000
 0E5  H6   C4   C3   110.92  3.000
 0E5  H10  N1   H30  106.06  3.000
 0E5  H10  N1   C19  110.20  3.000
 0E5  H30  N1   C19  109.29  3.000
 0E5  H31  C19  C20  108.38  3.000
 0E5  H31  C19  N1   107.21  3.000
 0E5  C20  C19  N1   106.17  3.000
 0E5  H31  C19  C3   107.70  3.000
 0E5  N1   C19  C3   115.19  3.000
 0E5  C20  C19  C3   111.93  3.000
 0E5  OXT  C20  O6   125.52  3.000
 0E5  OXT  C20  C19  118.60  3.000
 0E5  O6   C20  C19  115.84  3.000
 0E5  H9   O3   C3   103.50  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
 0E5  Var_01  H1  C1  C2  C3  -68.04  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
 0E5  chir_01  C3   C4  C19  O3   positiv
 0E5  chir_02  C19  N1  C3   C20  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
 0E5  plan-1  C19  0.020
 0E5  plan-1  C20  0.020
 0E5  plan-1  O6   0.020
 0E5  plan-1  OXT  0.020

