# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:53:27 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (3S)-3-amino-4-hydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)CC(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
 ASJ  ASJ  '(3S)-3-amino-4-hydroxybutanoic acid'  peptide  16  8  .  2019-03-22  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_ASJ
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
 ASJ  C    C  CH2    0  -0.123  35.6025  93.2236  16.3208
 ASJ  N    N  NH2    0  -0.810  36.8816  94.0112  18.2284
 ASJ  O    O  OH1    0  -0.673  36.0521  91.8984  16.5215
 ASJ  CA   C  CH1    0  -0.105  35.5421  93.9421  17.6565
 ASJ  CB   C  CH2    0  -0.578  34.9886  95.3447  17.4580
 ASJ  CG   C  C      0   0.415  34.7532  96.1791  18.7360
 ASJ  OD1  O  OC    -1  -0.602  34.8605  95.6018  19.8386
 ASJ  OD2  O  O      0  -0.615  34.4536  97.3754  18.5516
 ASJ  H    H  HCH2   0   0.180  36.2751  93.7767  15.6509
 ASJ  HA   H  HCH2   0   0.182  34.6042  93.2388  15.8624
 ASJ  HN   H  HNH2   0   0.336  36.8016  94.4294  19.1466
 ASJ  HNA  H  HNH2   0   0.331  37.2315  93.0732  18.3788
 ASJ  HO   H  HOH1   0   0.449  36.2032  91.4973  15.6614
 ASJ  HAA  H  HCH1   0   0.181  34.8387  93.3865  18.2971
 ASJ  HB   H  HCH2   0   0.211  35.6538  95.9035  16.7905
 ASJ  HBA  H  HCH2   0   0.221  34.0296  95.2791  16.9304

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
 ASJ  C   O    single  1.231  0.020  1.231
 ASJ  C   CA   single  1.525  0.021  1.525
 ASJ  C   H    single  0.970  0.020  1.090
 ASJ  C   HA   single  0.970  0.020  1.090
 ASJ  CA  N    single  1.458  0.019  1.458
 ASJ  N   HN   single  0.890  0.020  1.040
 ASJ  N   HNA  single  0.890  0.020  1.040
 ASJ  O   HO   single  0.850  0.020  0.980
 ASJ  CB  CA   single  1.521  0.033  1.521
 ASJ  CA  HAA  single  0.970  0.020  1.090
 ASJ  CB  CG   single  1.544  0.020  1.544
 ASJ  CB  HB   single  0.970  0.020  1.090
 ASJ  CB  HBA  single  0.970  0.020  1.090
 ASJ  CG  OD2  deloc   1.247  0.020  1.247
 ASJ  CG  OD1  deloc   1.249  0.020  1.249

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
 ASJ  HA   C   H    107.15  3.000
 ASJ  HA   C   CA   110.00  3.000
 ASJ  H    C   CA   108.82  3.000
 ASJ  HA   C   O    111.17  3.000
 ASJ  H    C   O    111.33  3.000
 ASJ  CA   C   O    120.80  1.700
 ASJ  HNA  N   HN   105.98  3.000
 ASJ  HNA  N   CA   109.39  3.000
 ASJ  HN   N   CA   107.63  3.000
 ASJ  HO   O   C    108.32  3.000
 ASJ  HAA  CA  CB   107.97  3.000
 ASJ  HAA  CA  N    112.48  3.000
 ASJ  CB   CA  N    110.40  1.500
 ASJ  HAA  CA  C    107.36  3.000
 ASJ  CB   CA  C    110.50  1.500
 ASJ  N    CA  C    111.00  2.800
 ASJ  HBA  CB  HB   105.56  3.000
 ASJ  HBA  CB  CG   107.29  3.000
 ASJ  HB   CB  CG   108.74  3.000
 ASJ  HBA  CB  CA   109.02  3.000
 ASJ  HB   CB  CA   109.20  3.000
 ASJ  CG   CB  CA   116.47  3.000
 ASJ  OD2  CG  OD1  126.48  3.000
 ASJ  OD1  CG  CB   117.88  3.000
 ASJ  OD2  CG  CB   115.63  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
 ASJ  Var_01  OD2  CG  CB  CA  171.74  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
 ASJ  chir_01  CA  C  N  CB  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
 ASJ  plan-1  CB   0.020
 ASJ  plan-1  CG   0.020
 ASJ  plan-1  OD1  0.020
 ASJ  plan-1  OD2  0.020

