# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:02:15 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: D-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC(N)=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
 DSG  DSG  'D-asparagine             '  D-peptide  16  9  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DSG
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
 DSG  N     N  NH2    0  -0.841  3.3712  -4.1160   1.7700
 DSG  CA    C  CH1    0  -0.216  3.8628  -2.8572   1.3108
 DSG  C     C  C      0   0.039  2.9844  -2.2246   0.0724
 DSG  O     O  O      0  -0.346  3.2063  -1.0892  -0.1853
 DSG  CB    C  CH2    0  -0.553  3.9921  -1.8377   2.4268
 DSG  CG    C  C      0   0.449  2.8070  -1.6838   3.3742
 DSG  OD1   O  O      0  -0.472  2.9916  -1.6220   4.5856
 DSG  ND2   N  NH2    0  -0.832  1.5967  -1.6599   2.8115
 DSG  OXT   O  OC    -1  -0.574  0.5873  -0.9884  -0.0267
 DSG  H     H  HNH2   0   0.367  2.3980  -4.0450   2.0426
 DSG  H2    H  HNH2   0   0.332  3.3830  -4.7977   1.0209
 DSG  HA    H  HCH1   0   0.299  4.8436  -2.9873   0.8448
 DSG  HB2   H  HCH2   0   0.317  4.8290  -2.1001   3.0650
 DSG  HB3   H  HCH2   0   0.250  4.2212  -0.8735   1.9667
 DSG  HD21  H  HNH2   0   0.380  1.3897  -1.5924   1.8112
 DSG  HD22  H  HNH2   0   0.401  0.7810  -1.6693   3.4054

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
 DSG  N    CA    single  1.458  0.019  1.458
 DSG  N    H     single  0.860  0.020  0.860
 DSG  N    H2    single  0.890  0.020  1.040
 DSG  CA   C     single  1.525  0.021  1.525
 DSG  CA   CB    single  1.521  0.033  1.521
 DSG  CA   HA    single  0.970  0.020  0.970
 DSG  C    O     deloc   1.231  0.020  1.231
 DSG  C    OXT   deloc   2.699  0.020  2.699
 DSG  CB   CG    single  1.525  0.020  1.525
 DSG  CB   HB2   single  0.970  0.020  1.090
 DSG  CB   HB3   single  0.970  0.020  1.090
 DSG  CG   OD1   double  1.227  0.020  1.227
 DSG  CG   ND2   single  1.335  0.020  1.335
 DSG  ND2  HD21  single  0.860  0.020  1.020
 DSG  ND2  HD22  single  0.860  0.020  1.020

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
 DSG  H2    N    H     104.92  3.000
 DSG  H2    N    CA    110.59  3.000
 DSG  H     N    CA    114.00  3.000
 DSG  HA    CA   CB    109.00  3.000
 DSG  HA    CA   C     110.00  3.000
 DSG  CB    CA   C     110.50  1.500
 DSG  HA    CA   N     110.00  3.000
 DSG  CB    CA   N     110.40  1.500
 DSG  C     CA   N     111.00  2.800
 DSG  OXT   C    O      73.71  3.000
 DSG  OXT   C    CA    120.80  1.700
 DSG  O     C    CA    120.80  1.700
 DSG  HB3   CB   HB2   107.42  3.000
 DSG  HB3   CB   CG    109.60  3.000
 DSG  HB2   CB   CG    104.98  3.000
 DSG  HB3   CB   CA    107.52  3.000
 DSG  HB2   CB   CA    109.64  3.000
 DSG  CG    CB   CA    117.30  3.000
 DSG  ND2   CG   OD1   123.48  3.000
 DSG  ND2   CG   CB    116.39  3.000
 DSG  OD1   CG   CB    120.10  3.000
 DSG  HD22  ND2  HD21  114.34  3.000
 DSG  HD22  ND2  CG    118.99  3.000
 DSG  HD21  ND2  CG    126.62  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
 DSG  CONST_01  HD21  ND2  CG  CB    0.00   0.0  0
 DSG  CONST_02  HD22  ND2  CG  CB  180.00   0.0  0
 DSG  Var_01    OD1   CG   CB  CA  134.93  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
 DSG  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
 DSG  plan-1  CB    0.020
 DSG  plan-1  CG    0.020
 DSG  plan-1  OD1   0.020
 DSG  plan-1  ND2   0.020
 DSG  plan-1  HD21  0.020
 DSG  plan-1  HD22  0.020
 DSG  plan-2  CA    0.020
 DSG  plan-2  C     0.020
 DSG  plan-2  O     0.020
 DSG  plan-2  OXT   0.020

