# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:07:38 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N~2~-(phosphonoacetyl)-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CC(O)=O)NC(=O)C[P](O)(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
 6PR  6PR  N~2~-(phosphonoacetyl)-L-alpha-asparagine  ligand  24  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PR
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
 6PR  OAH   O  OP    -1  -0.961  -3.4743  -1.9452  -0.8427
 6PR  PAP   P  P      0   1.163  -2.3986  -0.8586  -0.8365
 6PR  OAG   O  O      0  -0.729  -1.1813  -1.2003  -1.7290
 6PR  OAE   O  OP    -1  -0.998  -2.9269   0.5614  -1.0201
 6PR  CAJ   C  CH2    0  -0.831  -1.6833  -0.9172   0.9002
 6PR  CAN   C  C      0   0.534  -0.4621  -0.0674   1.1255
 6PR  OAD   O  O      0  -0.588  -0.2944   0.6293   2.1289
 6PR  N     N  NH1    0  -0.594   0.4677  -0.1665   0.1640
 6PR  CA    C  CH1    0  -0.235   1.6996   0.5612   0.2454
 6PR  CB    C  CH2    0  -0.594   2.5912   0.1980  -0.9371
 6PR  CG    C  C      0   0.394   3.0815  -1.2646  -0.9242
 6PR  OD2   O  OC    -1  -0.692   3.2619  -1.7953  -2.0376
 6PR  OD1   O  O      0  -0.524   3.2994  -1.7792   0.1895
 6PR  C     C  C      0   0.535   1.4633   2.0696   0.2495
 6PR  O     O  O      0  -0.478   0.5812   2.5974  -0.4081
 6PR  NAA   N  NH2    0  -0.827   2.3526   2.7679   0.9758
 6PR  HAJ1  H  HCH2   0   0.177  -1.4011  -1.9562   1.1033
 6PR  HAJ2  H  HCH2   0   0.247  -2.4416  -0.6504   1.6397
 6PR  HN    H  HNH1   0   0.374   0.1341  -0.5782  -0.7235
 6PR  HA    H  HCH1   0   0.285   2.2268   0.2814   1.1624
 6PR  HB1   H  HCH2   0   0.267   2.0745   0.4200  -1.8746
 6PR  HB2   H  HCH2   0   0.268   3.4784   0.8411  -0.9192
 6PR  HAA1  H  HNH2   0   0.396   2.3240   3.7741   0.9948
 6PR  HAA2  H  HNH2   0   0.412   3.0392   2.3149   1.5533

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
 6PR  OAH  PAP   deloc   1.529  0.020  1.529
 6PR  PAP  OAG   deloc   1.548  0.020  1.548
 6PR  PAP  OAE   deloc   1.526  0.020  1.526
 6PR  PAP  CAJ   single  1.879  0.020  1.879
 6PR  CAJ  CAN   single  1.505  0.020  1.505
 6PR  CAJ  HAJ1  single  0.970  0.020  1.090
 6PR  CAJ  HAJ2  single  0.970  0.020  1.090
 6PR  CAN  OAD   double  1.233  0.020  1.233
 6PR  CAN  N     single  1.341  0.020  1.341
 6PR  N    CA    single  1.433  0.020  1.433
 6PR  N    HN    single  0.860  0.020  1.020
 6PR  CA   CB    single  1.525  0.020  1.525
 6PR  CA   C     single  1.527  0.020  1.527
 6PR  CA   HA    single  0.970  0.020  1.090
 6PR  CB   CG    single  1.543  0.020  1.543
 6PR  CB   HB1   single  0.970  0.020  1.090
 6PR  CB   HB2   single  0.970  0.020  1.090
 6PR  CG   OD2   deloc   1.247  0.020  1.247
 6PR  CG   OD1   deloc   1.246  0.020  1.246
 6PR  C    O     double  1.220  0.020  1.220
 6PR  C    NAA   single  1.344  0.020  1.344
 6PR  NAA  HAA1  single  0.860  0.020  1.020
 6PR  NAA  HAA2  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
 6PR  CAJ   PAP  OAE   105.78  3.000
 6PR  CAJ   PAP  OAG   103.10  3.000
 6PR  OAE   PAP  OAG   114.10  3.000
 6PR  CAJ   PAP  OAH   104.44  3.000
 6PR  OAE   PAP  OAH   114.66  3.000
 6PR  OAG   PAP  OAH   113.21  3.000
 6PR  HAJ2  CAJ  HAJ1  106.56  3.000
 6PR  HAJ2  CAJ  CAN   108.91  3.000
 6PR  HAJ1  CAJ  CAN   107.39  3.000
 6PR  HAJ2  CAJ  PAP   110.72  3.000
 6PR  HAJ1  CAJ  PAP   107.39  3.000
 6PR  CAN   CAJ  PAP   115.45  3.000
 6PR  N     CAN  OAD   122.06  3.000
 6PR  N     CAN  CAJ   114.43  3.000
 6PR  OAD   CAN  CAJ   123.46  3.000
 6PR  HN    N    CA    121.90  3.000
 6PR  HN    N    CAN   114.91  3.000
 6PR  CA    N    CAN   121.18  3.000
 6PR  HA    CA   C     108.96  3.000
 6PR  HA    CA   CB    107.89  3.000
 6PR  C     CA   CB    109.14  3.000
 6PR  HA    CA   N     109.39  3.000
 6PR  C     CA   N     111.64  3.000
 6PR  CB    CA   N     109.73  3.000
 6PR  HB2   CB   HB1   106.11  3.000
 6PR  HB2   CB   CG    107.40  3.000
 6PR  HB1   CB   CG    110.49  3.000
 6PR  HB2   CB   CA    108.72  3.000
 6PR  HB1   CB   CA    109.89  3.000
 6PR  CG    CB   CA    113.90  3.000
 6PR  OD1   CG   OD2   126.67  3.000
 6PR  OD1   CG   CB    117.04  3.000
 6PR  OD2   CG   CB    116.25  3.000
 6PR  NAA   C    O     123.02  3.000
 6PR  NAA   C    CA    114.36  3.000
 6PR  O     C    CA    122.52  3.000
 6PR  HAA2  NAA  HAA1  117.33  3.000
 6PR  HAA2  NAA  C     121.89  3.000
 6PR  HAA1  NAA  C     120.71  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
 6PR  CONST_01  CA    N    CAN  CAJ  180.00   0.0  0
 6PR  CONST_02  CA    N    CAN  OAD    0.00   0.0  0
 6PR  CONST_04  HAA1  NAA  C    CA   180.00   0.0  0
 6PR  CONST_05  HAA2  NAA  C    CA     0.00   0.0  0
 6PR  Var_01    CAN   CAJ  PAP  OAH  171.92  30.0  3
 6PR  Var_02    OAD   CAN  CAJ  PAP  136.82  30.0  3
 6PR  Var_03    OD2   CG   CB   CA   148.55  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
 6PR  chir_01  CA  N  CB  C  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
 6PR  plan-1  CAJ   0.020
 6PR  plan-1  CAN   0.020
 6PR  plan-1  OAD   0.020
 6PR  plan-1  N     0.020
 6PR  plan-1  CA    0.020
 6PR  plan-1  HN    0.020
 6PR  plan-2  CA    0.020
 6PR  plan-2  C     0.020
 6PR  plan-2  O     0.020
 6PR  plan-2  NAA   0.020
 6PR  plan-2  HAA1  0.020
 6PR  plan-2  HAA2  0.020
 6PR  plan-3  CB    0.020
 6PR  plan-3  CG    0.020
 6PR  plan-3  OD2   0.020
 6PR  plan-3  OD1   0.020

