# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 01:52:57 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=O)C(N)=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
 XSN  XSN  'L-alpha-asparagine       '  L-peptide  16  9  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XSN
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
 XSN  C     C  C      0   0.499   0.5388  -14.6799   0.4895
 XSN  N     N  NH2    0  -0.804   0.2131  -15.5114  -1.7757
 XSN  O     O  O      0  -0.482   0.5414  -13.5214   0.1033
 XSN  CA    C  CH1    0  -0.187   0.6802  -15.8717  -0.4508
 XSN  CB    C  CH2    0  -0.579   2.1555  -16.2694  -0.5099
 XSN  CG    C  C      0   0.419   2.4711  -17.5423  -1.3284
 XSN  OD1   O  OC    -1  -0.599   1.5107  -18.2452  -1.7052
 XSN  OD2   O  O      0  -0.608   3.6809  -17.7649  -1.5216
 XSN  N1    N  NH2    0  -0.804   0.4364  -15.0095   1.7900
 XSN  HN    H  HNH2   0   0.343   0.2916  -16.3411  -2.3503
 XSN  HNA   H  HNH2   0   0.336  -0.7742  -15.2877  -1.7451
 XSN  HA    H  HCH1   0   0.213   0.1228  -16.7137  -0.0136
 XSN  HB    H  HCH2   0   0.226   2.7359  -15.4328  -0.9118
 XSN  HBA   H  HCH2   0   0.234   2.5315  -16.4337   0.5056
 XSN  HN1   H  HNH2   0   0.393   0.4400  -14.2941   2.4987
 XSN  HN1A  H  HNH2   0   0.400   0.4506  -15.9660   2.0997

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
 XSN  CA   C     single  1.525  0.021  1.525
 XSN  O    C     double  1.231  0.020  1.231
 XSN  C    N1    single  1.346  0.020  1.346
 XSN  N    CA    single  1.458  0.019  1.458
 XSN  N    HN    single  0.890  0.020  1.040
 XSN  N    HNA   single  0.890  0.020  1.040
 XSN  CA   CB    single  1.530  0.020  1.530
 XSN  CA   HA    single  0.970  0.020  0.970
 XSN  CG   CB    single  1.546  0.020  1.546
 XSN  CB   HB    single  0.970  0.020  1.090
 XSN  CB   HBA   single  0.970  0.020  1.090
 XSN  OD2  CG    deloc   1.245  0.020  1.245
 XSN  CG   OD1   deloc   1.248  0.020  1.248
 XSN  N1   HN1   single  0.860  0.020  1.020
 XSN  N1   HN1A  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
 XSN  N1    C   CA   114.31  3.000
 XSN  N1    C   O    122.56  3.000
 XSN  CA    C   O    120.80  1.700
 XSN  HNA   N   HN   105.89  3.000
 XSN  HNA   N   CA   109.95  3.000
 XSN  HN    N   CA   106.85  3.000
 XSN  HA    CA  CB   109.00  3.000
 XSN  HA    CA  N    110.00  3.000
 XSN  CB    CA  N    110.50  1.700
 XSN  HA    CA  C    109.00  3.000
 XSN  CB    CA  C    110.10  1.900
 XSN  N     CA  C    111.00  2.800
 XSN  HBA   CB  HB   105.85  3.000
 XSN  HBA   CB  CG   107.30  3.000
 XSN  HB    CB  CG   109.07  3.000
 XSN  HBA   CB  CA   109.53  3.000
 XSN  HB    CB  CA   109.08  3.000
 XSN  CG    CB  CA   115.57  3.000
 XSN  OD2   CG  OD1  126.87  3.000
 XSN  OD1   CG  CB   117.80  3.000
 XSN  OD2   CG  CB   115.32  3.000
 XSN  HN1A  N1  HN1  117.33  3.000
 XSN  HN1A  N1  C    121.97  3.000
 XSN  HN1   N1  C    120.40  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
 XSN  CONST_01  HN1   N1  C   O     0.00   0.0  0
 XSN  CONST_02  HN1A  N1  C   O   180.00   0.0  0
 XSN  Var_01    OD2   CG  CB  CA  170.97  30.0  2

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
 XSN  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
 XSN  plan-1  C     0.020
 XSN  plan-1  O     0.020
 XSN  plan-1  CA    0.020
 XSN  plan-1  N1    0.020
 XSN  plan-1  HN1   0.020
 XSN  plan-1  HN1A  0.020
 XSN  plan-2  CB    0.020
 XSN  plan-2  CG    0.020
 XSN  plan-2  OD1   0.020
 XSN  plan-2  OD2   0.020

