# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:30:19 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-3-amino-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CN)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
 62H  62H  '(2S)-3-amino-2-methylpropanoic acid'  L-peptide  15  7  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_62H
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
 62H  N   N  NH2    0  -0.807   2.6526   0.2345   0.2973
 62H  CA  C  CH1    0  -0.378   0.2400  -0.3074   0.2664
 62H  CB  C  CH2    0  -0.265   1.3261   0.6997  -0.0970
 62H  C   C  C      0   0.423  -1.1847   0.2500   0.0309
 62H  CG  C  CH3    0  -0.660   0.4504  -1.6432  -0.4392
 62H  O1  O  OC    -1  -0.616  -2.1099  -0.5835  -0.0551
 62H  H1  H  HNH2   0   0.337   2.9558  -0.5066  -0.3217
 62H  H2  H  HNH2   0   0.341   3.3190   0.9834   0.1583
 62H  H4  H  HCH1   0   0.214   0.3247  -0.4877   1.3483
 62H  H5  H  HCH2   0   0.213   1.1321   1.6346   0.4290
 62H  H6  H  HCH2   0   0.174   1.2522   0.9308  -1.1709
 62H  H7  H  HCH3   0   0.204   0.4136  -1.5245  -1.5257
 62H  H8  H  HCH3   0   0.209   1.4151  -2.0883  -0.1884
 62H  H9  H  HCH3   0   0.224  -0.3195  -2.3598  -0.1606
 62H  O   O  O      0  -0.613  -1.3159   1.4905  -0.0233

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
 62H  CG  CA  single  1.525  0.020  1.525
 62H  CB  CA  single  1.521  0.033  1.521
 62H  CB  N   single  1.460  0.020  1.460
 62H  O   C   deloc   1.231  0.020  1.231
 62H  CA  C   single  1.525  0.021  1.525
 62H  C   O1  deloc   1.248  0.020  1.248
 62H  N   H1  single  0.890  0.020  1.040
 62H  N   H2  single  0.890  0.020  1.040
 62H  CA  H4  single  0.970  0.020  1.090
 62H  CB  H5  single  0.970  0.020  1.090
 62H  CB  H6  single  0.970  0.020  1.090
 62H  CG  H7  single  0.970  0.020  1.090
 62H  CG  H8  single  0.970  0.020  1.090
 62H  CG  H9  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
 62H  H2  N   H1  105.11  3.000
 62H  H2  N   CB  108.98  3.000
 62H  H1  N   CB  109.90  3.000
 62H  H4  CA  CG  107.51  3.000
 62H  H4  CA  C   106.23  3.000
 62H  CG  CA  C   111.83  3.000
 62H  H4  CA  CB  106.72  3.000
 62H  C   CA  CB  110.50  1.500
 62H  CG  CA  CB  111.71  3.000
 62H  H6  CB  H5  106.18  3.000
 62H  H6  CB  CA  108.86  3.000
 62H  H5  CB  CA  108.94  3.000
 62H  H6  CB  N   113.04  3.000
 62H  H5  CB  N   107.74  3.000
 62H  CA  CB  N   110.40  1.500
 62H  O1  C   O   125.63  3.000
 62H  O1  C   CA  116.89  3.000
 62H  O   C   CA  120.80  1.700
 62H  H9  CG  H8  107.33  3.000
 62H  H9  CG  H7  107.58  3.000
 62H  H8  CG  H7  107.59  3.000
 62H  H9  CG  CA  111.14  3.000
 62H  H8  CG  CA  111.88  3.000
 62H  H7  CG  CA  111.10  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
 62H  Var_01  H1  N  CB  CA  73.27  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
 62H  chir_01  CA  CG  CB  C  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
 62H  plan-1  CA  0.020
 62H  plan-1  C   0.020
 62H  plan-1  O1  0.020
 62H  plan-1  O   0.020

