# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:14:09 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  23  10  .  2022-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.670   2.8273  -1.3170   0.2488
 0E5  C2   C  CH2   0  -0.447   1.4154  -1.0604  -0.2615
 0E5  C3   C  CT    0   0.194   0.8544   0.3372   0.0524
 0E5  C4   C  CH3   0  -0.680   1.7644   1.4203  -0.5119
 0E5  N1   N  NH2   0  -0.793  -1.2407   1.7347  -0.3491
 0E5  C19  C  CH1   0  -0.196  -0.5481   0.4809  -0.5993
 0E5  C20  C  C     0   0.554  -1.5070  -0.5992  -0.1285
 0E5  O6   O  O     0  -0.454  -1.6873  -0.8825   1.0346
 0E5  H1   H  HCH3  0   0.225   3.5703  -0.7121  -0.2704
 0E5  H2   H  HCH3  0   0.223   2.9106  -1.1080   1.3156
 0E5  H3   H  HCH3  0   0.233   3.0988  -2.3619   0.0968
 0E5  H4   H  HCH2  0   0.227   1.3880  -1.2104  -1.3450
 0E5  H5   H  HCH2  0   0.231   0.7567  -1.8246   0.1642
 0E5  H6   H  HCH3  0   0.228   1.8685   1.3131  -1.5925
 0E5  H7   H  HCH3  0   0.234   1.3771   2.4182  -0.3039
 0E5  H8   H  HCH3  0   0.246   2.7606   1.3618  -0.0742
 0E5  H30  H  HNH2  0   0.349  -1.1217   2.0098   0.6185
 0E5  H31  H  HCH1  0   0.268  -0.4219   0.3781  -1.6791
 0E5  OXT  O  OH1   0  -0.579  -2.1696  -1.1710  -1.1193
 0E5  HXT  H  HOH1  0   0.482  -2.8051  -1.8137  -0.7672
 0E5  H10  H  HNH2  0   0.365  -0.8412   2.4707  -0.9151
 0E5  O3   O  OH1   0  -0.682   0.7833   0.5666   1.4470
 0E5  H9   H  HOH1  0   0.442   0.1503  -0.0564   1.8241

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  1.538  0.020  1.538
 0E5  C20  O6   double  1.211  0.020  1.211
 0E5  C20  C19  single  1.519  0.020  1.519
 0E5  C4   C3   single  1.523  0.020  1.523
 0E5  C3   C19  single  1.553  0.020  1.553
 0E5  C19  N1   single  1.454  0.020  1.454
 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  single  1.322  0.020  1.322
 0E5  OXT  HXT  single  0.850  0.020  0.980
 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   107.53  3.000
 0E5  H3   C1   H1   107.20  3.000
 0E5  H2   C1   H1   107.92  3.000
 0E5  H3   C1   C2   110.22  3.000
 0E5  H2   C1   C2   111.49  3.000
 0E5  H1   C1   C2   112.27  3.000
 0E5  H5   C2   H4   105.92  3.000
 0E5  H5   C2   C3   109.59  3.000
 0E5  H4   C2   C3   108.51  3.000
 0E5  H5   C2   C1   108.05  3.000
 0E5  H4   C2   C1   109.38  3.000
 0E5  C3   C2   C1   115.01  3.000
 0E5  O3   C3   C19  110.68  3.000
 0E5  O3   C3   C4   106.25  3.000
 0E5  C19  C3   C4   108.56  3.000
 0E5  O3   C3   C2   111.51  3.000
 0E5  C19  C3   C2   109.14  3.000
 0E5  C4   C3   C2   110.65  3.000
 0E5  H8   C4   H7   107.30  3.000
 0E5  H8   C4   H6   107.78  3.000
 0E5  H7   C4   H6   108.23  3.000
 0E5  H8   C4   C3   111.05  3.000
 0E5  H7   C4   C3   111.59  3.000
 0E5  H6   C4   C3   110.74  3.000
 0E5  H10  N1   H30  106.90  3.000
 0E5  H10  N1   C19  110.08  3.000
 0E5  H30  N1   C19  110.03  3.000
 0E5  H31  C19  C20  108.21  3.000
 0E5  H31  C19  N1   107.84  3.000
 0E5  C20  C19  N1   105.01  3.000
 0E5  H31  C19  C3   107.57  3.000
 0E5  N1   C19  C3   115.96  3.000
 0E5  C20  C19  C3   111.97  3.000
 0E5  OXT  C20  O6   122.97  3.000
 0E5  OXT  C20  C19  113.05  3.000
 0E5  O6   C20  C19  123.93  3.000
 0E5  HXT  OXT  C20  110.05  3.000
 0E5  H9   O3   C3   108.26  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  CONST_01  HXT  OXT  C20  C19  180.00   0.0  0
 0E5  Var_01    H1   C1   C2   C3   -67.67  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
 0E5  plan-1  HXT  0.020

