# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:43:07 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC(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
 BAL  BAL  'beta-alanine             '  peptide  12  6  .  2019-06-07  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_BAL
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
 BAL  N    N  NH2    0  -0.804  25.6140  -29.0986  82.4705
 BAL  CB   C  CH2    0  -0.275  26.0182  -30.3299  81.8018
 BAL  CA   C  CH2    0  -0.571  24.8180  -31.0669  81.2364
 BAL  C    C  C      0   0.405  24.0517  -30.3411  80.1102
 BAL  O    O  O      0  -0.607  24.6157  -29.3700  79.5623
 BAL  OXT  O  OC    -1  -0.617  22.9308  -30.8070  79.8236
 BAL  H    H  HNH2   0   0.334  26.4313  -28.6429  82.8567
 BAL  H2   H  HNH2   0   0.331  25.2582  -28.4682  81.7627
 BAL  HB3  H  HCH2   0   0.175  26.7530  -30.1687  81.0014
 BAL  HB2  H  HCH2   0   0.202  26.5093  -30.9696  82.5405
 BAL  HA1  H  HCH2   0   0.220  25.1502  -32.0338  80.8408
 BAL  HA2  H  HCH2   0   0.206  24.1219  -31.3054  82.0465

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
 BAL  N   CB   single  1.458  0.020  1.458
 BAL  N   H    single  0.860  0.020  0.860
 BAL  N   H2   single  0.890  0.020  1.040
 BAL  CB  CA   single  1.521  0.033  1.521
 BAL  CB  HB3  single  0.970  0.020  1.090
 BAL  CB  HB2  single  0.970  0.020  1.090
 BAL  CA  C    single  1.525  0.021  1.525
 BAL  CA  HA1  single  0.970  0.020  1.090
 BAL  CA  HA2  single  0.970  0.020  1.090
 BAL  C   O    deloc   1.231  0.020  1.231
 BAL  C   OXT  deloc   1.247  0.020  1.247

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
 BAL  H2   N   H    105.67  3.000
 BAL  H2   N   CB   107.61  3.000
 BAL  H    N   CB   109.35  3.000
 BAL  HB2  CB  HB3  106.12  3.000
 BAL  HB2  CB  CA   108.82  3.000
 BAL  HB3  CB  CA   109.20  3.000
 BAL  HB2  CB  N    107.97  3.000
 BAL  HB3  CB  N    113.30  3.000
 BAL  CA   CB  N    110.40  1.500
 BAL  HA2  CA  HA1  105.53  3.000
 BAL  HA2  CA  C    109.08  3.000
 BAL  HA1  CA  C    107.57  3.000
 BAL  HA2  CA  CB   109.46  3.000
 BAL  HA1  CA  CB   108.85  3.000
 BAL  C    CA  CB   110.50  1.500
 BAL  OXT  C   O    126.53  3.000
 BAL  OXT  C   CA   120.80  1.700
 BAL  O    C   CA   120.80  1.700

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
 BAL  Var_01  C  CA  CB  N    64.76  30.0  3
 BAL  Var_02  O  C   CA  CB   14.73  30.0  3
 BAL  Var_03  H  N   CB  CA  178.55  30.0  3

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
 BAL  plan-1  CA   0.020
 BAL  plan-1  C    0.020
 BAL  plan-1  O    0.020
 BAL  plan-1  OXT  0.020

