# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:18:29 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  16  7  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.805   2.6294   0.2029   0.3399
 62H  CA   C  CH1   0  -0.376   0.2374  -0.3235   0.2592
 62H  CB   C  CH2   0  -0.267   1.3250   0.6936  -0.0785
 62H  C    C  C     0   0.558  -1.1358   0.2478   0.0055
 62H  CG   C  CH3   0  -0.668   0.4060  -1.6322  -0.5214
 62H  O1   O  OH1   0  -0.596  -2.0925  -0.4795   0.5749
 62H  H1   H  HNH2  0   0.345   2.9592  -0.5017  -0.3072
 62H  H2   H  HNH2  0   0.352   3.3011   0.9565   0.2789
 62H  H4   H  HCH1  0   0.267   0.3076  -0.5543   1.3273
 62H  H5   H  HCH2  0   0.233   1.1266   1.6190   0.4662
 62H  H6   H  HCH2  0   0.201   1.2704   0.9418  -1.1465
 62H  H7   H  HCH3  0   0.231   0.3562  -1.4572  -1.5976
 62H  H8   H  HCH3  0   0.244   1.3723  -2.0822  -0.2967
 62H  H9   H  HCH3  0   0.247  -0.3566  -2.3642  -0.2595
 62H  H10  H  HOH1  0   0.478  -2.9609  -0.1028   0.3683
 62H  O    O  O     0  -0.445  -1.3703   1.2378  -0.6440

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  1.533  0.020  1.533
 62H  CB  CA   single  1.521  0.033  1.521
 62H  CB  N    single  1.455  0.020  1.455
 62H  O   C    double  1.231  0.020  1.231
 62H  CA  C    single  1.525  0.021  1.525
 62H  C   O1   single  1.330  0.020  1.330
 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
 62H  O1  H10  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
 62H  H2   N   H1  105.30  3.000
 62H  H2   N   CB  109.07  3.000
 62H  H1   N   CB  110.07  3.000
 62H  H4   CA  CG  108.05  3.000
 62H  H4   CA  C   107.59  3.000
 62H  CG   CA  C   109.74  3.000
 62H  H4   CA  CB  108.09  3.000
 62H  C    CA  CB  110.50  1.500
 62H  CG   CA  CB  112.19  3.000
 62H  H6   CB  H5  106.54  3.000
 62H  H6   CB  CA  109.29  3.000
 62H  H5   CB  CA  108.96  3.000
 62H  H6   CB  N   113.61  3.000
 62H  H5   CB  N   107.77  3.000
 62H  CA   CB  N   110.40  1.500
 62H  O1   C   O   122.63  3.000
 62H  O1   C   CA  112.07  3.000
 62H  O    C   CA  120.80  1.700
 62H  H9   CG  H8  107.09  3.000
 62H  H9   CG  H7  108.24  3.000
 62H  H8   CG  H7  108.07  3.000
 62H  H9   CG  CA  111.98  3.000
 62H  H8   CG  CA  110.19  3.000
 62H  H7   CG  CA  111.11  3.000
 62H  H10  O1  C   109.93  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  CONST_01  H10  O1  C   CA  180.00   0.0  0
 62H  Var_01    H1   N   CB  CA   76.16  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  H10  0.020
 62H  plan-1  O    0.020

