# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:27:46 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: 3-chloro-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCl)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
 C22  C22  '3-chloro-L-alanine       '  L-peptide  12  7  .  2016-04-22  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C22
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
 C22  C    C   C      0   0.388  11.2439  5.3123  -1.2748
 C22  N    N   NH2    0  -0.806  13.0130  5.9103   0.3522
 C22  O    O   O      0  -0.598  11.2181  4.4746  -2.1950
 C22  CL   CL  CL     0  -0.197   9.8102  3.5692   0.9595
 C22  CA   C   CH1    0  -0.170  12.0154  4.9014   0.0083
 C22  CB   C   CH2    0  -0.443  11.0772  4.8307   1.2002
 C22  OXT  O   OC    -1  -0.600  10.7215  6.4428  -1.2628
 C22  HN   H   HNH2   0   0.341  13.6615  5.5228   1.0266
 C22  HNA  H   HNH2   0   0.346  13.5696  6.1389  -0.4616
 C22  HA   H   HCH1   0   0.195  12.4514  3.9063  -0.1496
 C22  HB   H   HCH2   0   0.269  10.5667  5.7799   1.3442
 C22  HBA  H   HCH2   0   0.275  11.6061  4.5646   2.1148

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
 C22  O   C    deloc   1.231  0.020  1.231
 C22  C   OXT  deloc   1.245  0.020  1.245
 C22  C   CA   single  1.525  0.021  1.525
 C22  CA  N    single  1.458  0.019  1.458
 C22  N   HN   single  0.890  0.020  1.040
 C22  N   HNA  single  0.890  0.020  1.040
 C22  CL  CB   single  1.804  0.020  1.804
 C22  CA  CB   single  1.521  0.033  1.521
 C22  CA  HA   single  0.970  0.020  0.970
 C22  CB  HB   single  0.970  0.020  1.090
 C22  CB  HBA  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
 C22  OXT  C   CA  116.15  3.000
 C22  CA   C   O   120.80  1.700
 C22  OXT  C   O   127.55  3.000
 C22  HNA  N   HN  105.65  3.000
 C22  HNA  N   CA  110.02  3.000
 C22  HN   N   CA  109.27  3.000
 C22  HA   CA  CB  109.00  3.000
 C22  HA   CA  N   110.00  3.000
 C22  CB   CA  N   110.40  1.500
 C22  HA   CA  C   109.00  3.000
 C22  CB   CA  C   110.50  1.500
 C22  N    CA  C   111.00  2.800
 C22  HBA  CB  HB  109.26  3.000
 C22  HBA  CB  CA  111.74  3.000
 C22  HB   CB  CA  110.70  3.000
 C22  HBA  CB  CL  106.39  3.000
 C22  HB   CB  CL  107.35  3.000
 C22  CA   CB  CL  111.21  3.000

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
 C22  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
 C22  plan-1  C    0.020
 C22  plan-1  O    0.020
 C22  plan-1  CA   0.020
 C22  plan-1  OXT  0.020

