# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:39:15 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: 3-chloro-D-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
 C2N  C2N  '3-chloro-D-alanine       '  D-peptide  12  7  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_C2N
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
 C2N  CL   CL  CL     0  -0.201  11.2276  33.5628  113.0871
 C2N  CB   C   CH2    0  -0.432  11.3141  33.7411  111.2945
 C2N  CA   C   CH1    0  -0.190  10.3412  32.8003  110.6164
 C2N  C    C   C      0   0.414  10.7252  31.3018  110.7485
 C2N  OXT  O   OC    -1  -0.611   9.8166  30.5035  110.4428
 C2N  O    O   O      0  -0.588  11.8866  31.0277  111.0950
 C2N  N    N   NH2    0  -0.810  10.3466  33.1349  109.1922
 C2N  HB1  H   HCH2   0   0.269  11.0765  34.7835  111.0851
 C2N  HB2  H   HCH2   0   0.266  12.3393  33.5379  110.9964
 C2N  HA   H   HCH1   0   0.198   9.3507  32.9431  111.0731
 C2N  H    H   HNH2   0   0.342   9.8171  32.4328  108.6904
 C2N  H2   H   HNH2   0   0.343   9.8526  34.0070  109.0464

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
 C2N  CL  CB   single  1.804  0.020  1.804
 C2N  CB  CA   single  1.521  0.033  1.521
 C2N  CA  C    single  1.525  0.021  1.525
 C2N  CA  N    single  1.458  0.019  1.458
 C2N  C   OXT  deloc   1.248  0.020  1.248
 C2N  C   O    deloc   1.231  0.020  1.231
 C2N  CB  HB1  single  0.970  0.020  1.090
 C2N  CB  HB2  single  0.970  0.020  1.090
 C2N  CA  HA   single  0.970  0.020  0.970
 C2N  N   H    single  0.860  0.020  0.860
 C2N  N   H2   single  0.890  0.020  1.040

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
 C2N  HB2  CB  HB1  109.38  3.000
 C2N  HB2  CB  CA   111.54  3.000
 C2N  HB1  CB  CA   111.62  3.000
 C2N  HB2  CB  CL   107.42  3.000
 C2N  HB1  CB  CL   105.97  3.000
 C2N  CA   CB  CL   110.67  3.000
 C2N  HA   CA  N    110.00  3.000
 C2N  HA   CA  C    110.00  3.000
 C2N  N    CA  C    111.00  2.800
 C2N  HA   CA  CB   109.00  3.000
 C2N  N    CA  CB   110.40  1.500
 C2N  C    CA  CB   110.50  1.500
 C2N  O    C   OXT  127.44  3.000
 C2N  O    C   CA   120.80  1.700
 C2N  OXT  C   CA   120.80  1.700
 C2N  H2   N   H    105.70  3.000
 C2N  H2   N   CA   109.59  3.000
 C2N  H    N   CA   114.00  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
 C2N  chir_01  CA  CB  C  N  positiv

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
 C2N  plan-1  CA   0.020
 C2N  plan-1  C    0.020
 C2N  plan-1  OXT  0.020
 C2N  plan-1  O    0.020

