# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 12:48:32 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: D-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC(O)=O)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
 DSP  DSP  'D-aspartic acid          '  D-peptide  14  9  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DSP
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
 DSP  N    N  NH2    0  -0.786   1.6701  -0.2496  -0.2306
 DSP  CA   C  CH1    0  -0.207   0.3448   0.2846  -0.5111
 DSP  C    C  C      0   0.382  -0.1875   0.0276  -1.9405
 DSP  O    O  O      0  -0.613   0.4231  -0.7963  -2.6519
 DSP  CB   C  CH2    0  -0.553  -0.6417  -0.2671   0.5159
 DSP  CG   C  C      0   0.408  -0.2834   0.1061   1.9622
 DSP  OD1  O  O      0  -0.628  -0.0809   1.3171   2.1936
 DSP  OD2  O  OC    -1  -0.627  -0.2507  -0.8153   2.8050
 DSP  OXT  O  OC    -1  -0.630  -1.2119   0.6664  -2.2659
 DSP  H    H  HNH2   0   0.328   2.3276   0.1469  -0.8921
 DSP  HN2  H  HNH2   0   0.318   1.6617  -1.2385  -0.4560
 DSP  HA   H  HCH1   0   0.200   0.3896   1.3693  -0.3678
 DSP  HB1  H  HCH2   0   0.219  -1.6376   0.1246   0.2887
 DSP  HB2  H  HCH2   0   0.190  -0.7030  -1.3559   0.4103

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
 DSP  N   CA   single  1.458  0.019  1.458
 DSP  N   H    single  0.860  0.020  0.860
 DSP  N   HN2  single  0.890  0.020  1.040
 DSP  CA  C    single  1.525  0.021  1.525
 DSP  CA  CB   single  1.521  0.033  1.521
 DSP  CA  HA   single  0.970  0.020  0.970
 DSP  C   O    deloc   1.231  0.020  1.231
 DSP  C   OXT  deloc   1.250  0.020  1.250
 DSP  CB  CG   single  1.536  0.020  1.536
 DSP  CB  HB1  single  0.970  0.020  1.090
 DSP  CB  HB2  single  0.970  0.020  1.090
 DSP  CG  OD1  deloc   1.249  0.020  1.249
 DSP  CG  OD2  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
 DSP  HN2  N   H    104.00  3.000
 DSP  HN2  N   CA   107.89  3.000
 DSP  H    N   CA   114.00  3.000
 DSP  HA   CA  CB   109.00  3.000
 DSP  HA   CA  C    110.00  3.000
 DSP  CB   CA  C    110.50  1.500
 DSP  HA   CA  N    110.00  3.000
 DSP  CB   CA  N    110.40  1.500
 DSP  C    CA  N    111.00  2.800
 DSP  OXT  C   O    126.14  3.000
 DSP  OXT  C   CA   115.95  3.000
 DSP  O    C   CA   120.80  1.700
 DSP  HB2  CB  HB1  106.56  3.000
 DSP  HB2  CB  CG   110.20  3.000
 DSP  HB1  CB  CG   108.71  3.000
 DSP  HB2  CB  CA   109.29  3.000
 DSP  HB1  CB  CA   108.60  3.000
 DSP  CG   CB  CA   113.25  3.000
 DSP  OD2  CG  OD1  125.85  3.000
 DSP  OD2  CG  CB   117.53  3.000
 DSP  OD1  CG  CB   116.60  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
 DSP  Var_01  OD1  CG  CB  CA  51.89  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
 DSP  chir_01  CA  N  C  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
 DSP  plan-1  CA   0.020
 DSP  plan-1  C    0.020
 DSP  plan-1  O    0.020
 DSP  plan-1  OXT  0.020
 DSP  plan-2  CB   0.020
 DSP  plan-2  CG   0.020
 DSP  plan-2  OD1  0.020
 DSP  plan-2  OD2  0.020

