# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 09:25:30 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  27  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 OK
;

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  OH1   0  -0.739  -3.8342  -1.5116  -0.4893
 6PR  PAP   P  P     0   1.366  -2.4927  -0.6456  -0.6284
 6PR  OAG   O  O     0  -0.704  -1.7061  -0.8391  -1.8699
 6PR  OAE   O  OH1   0  -0.736  -2.9017   0.8961  -0.4766
 6PR  CAJ   C  CH2   0  -0.873  -1.6397  -1.1173   0.8951
 6PR  CAN   C  C     0   0.544  -0.4150  -0.2672   1.1687
 6PR  OAD   O  O     0  -0.475  -0.3092   0.4146   2.1741
 6PR  N     N  NH1   0  -0.619   0.5566  -0.3448   0.2443
 6PR  CA    C  CH1   0  -0.182   1.7356   0.4711   0.3542
 6PR  CB    C  CH2   0  -0.618   2.7101   0.1311  -0.7651
 6PR  CG    C  C     0   0.561   3.3184  -1.2413  -0.6239
 6PR  OD2   O  OH1   0  -0.590   3.9611  -1.5980  -1.7276
 6PR  OD1   O  O     0  -0.432   3.2598  -1.9244   0.3658
 6PR  C     C  C     0   0.518   1.3722   1.9580   0.2530
 6PR  O     O  O     0  -0.469   0.4582   2.3404  -0.4549
 6PR  NAA   N  NH2   0  -0.799   2.1784   2.7674   0.9502
 6PR  HOAH  H  HOH1  0   0.499  -4.3744  -1.5419  -1.2914
 6PR  HOAE  H  HOH1  0   0.494  -3.4877   1.1065   0.2623
 6PR  HAJ1  H  HCH2  0   0.327  -1.3466  -2.1655   0.7905
 6PR  HAJ2  H  HCH2  0   0.321  -2.3189  -1.0442   1.7445
 6PR  HN    H  HNH1  0   0.403   0.3620  -0.8101  -0.6301
 6PR  HA    H  HCH1  0   0.286   2.2167   0.2788   1.3165
 6PR  HB1   H  HCH2  0   0.298   2.2294   0.2266  -1.7426
 6PR  HB2   H  HCH2  0   0.321   3.5330   0.8522  -0.7674
 6PR  HOD2  H  HOH1  0   0.484   4.3758  -2.4658  -1.6070
 6PR  HAA1  H  HNH2  0   0.405   2.0582   3.7670   0.9146
 6PR  HAA2  H  HNH2  0   0.410   2.8805   2.4074   1.5740

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   single  1.603  0.020  1.603
 6PR  OAH  HOAH  single  0.850  0.020  0.980
 6PR  PAP  OAG   double  1.482  0.020  1.482
 6PR  PAP  OAE   single  1.602  0.020  1.602
 6PR  PAP  CAJ   single  1.809  0.020  1.809
 6PR  OAE  HOAE  single  0.850  0.020  0.980
 6PR  CAJ  CAN   single  1.516  0.020  1.516
 6PR  CAJ  HAJ1  single  0.970  0.020  1.090
 6PR  CAJ  HAJ2  single  0.970  0.020  1.090
 6PR  CAN  OAD   double  1.219  0.020  1.219
 6PR  CAN  N     single  1.343  0.020  1.343
 6PR  N    CA    single  1.438  0.020  1.438
 6PR  N    HN    single  0.860  0.020  1.020
 6PR  CA   CB    single  1.523  0.020  1.523
 6PR  CA   C     single  1.534  0.020  1.534
 6PR  CA   HA    single  0.970  0.020  1.090
 6PR  CB   CG    single  1.508  0.020  1.508
 6PR  CB   HB1   single  0.970  0.020  1.090
 6PR  CB   HB2   single  0.970  0.020  1.090
 6PR  CG   OD2   single  1.326  0.020  1.326
 6PR  CG   OD1   double  1.204  0.020  1.204
 6PR  OD2  HOD2  single  0.850  0.020  0.980
 6PR  C    O     double  1.218  0.020  1.218
 6PR  C    NAA   single  1.338  0.020  1.338
 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  HOAH  OAH  PAP   114.35  3.000
 6PR  CAJ   PAP  OAE   106.95  3.000
 6PR  CAJ   PAP  OAG   114.91  3.000
 6PR  OAE   PAP  OAG   109.90  3.000
 6PR  CAJ   PAP  OAH   100.41  3.000
 6PR  OAE   PAP  OAH   107.34  3.000
 6PR  OAG   PAP  OAH   116.51  3.000
 6PR  HOAE  OAE  PAP   115.89  3.000
 6PR  HAJ2  CAJ  HAJ1  107.81  3.000
 6PR  HAJ2  CAJ  CAN   108.98  3.000
 6PR  HAJ1  CAJ  CAN   109.77  3.000
 6PR  HAJ2  CAJ  PAP   110.19  3.000
 6PR  HAJ1  CAJ  PAP   107.21  3.000
 6PR  CAN   CAJ  PAP   112.76  3.000
 6PR  N     CAN  OAD   122.48  3.000
 6PR  N     CAN  CAJ   115.33  3.000
 6PR  OAD   CAN  CAJ   122.17  3.000
 6PR  HN    N    CA    119.06  3.000
 6PR  HN    N    CAN   118.90  3.000
 6PR  CA    N    CAN   120.51  3.000
 6PR  HA    CA   C     109.45  3.000
 6PR  HA    CA   CB    109.05  3.000
 6PR  C     CA   CB    108.63  3.000
 6PR  HA    CA   N     109.17  3.000
 6PR  C     CA   N     110.53  3.000
 6PR  CB    CA   N     109.99  3.000
 6PR  HB2   CB   HB1   105.74  3.000
 6PR  HB2   CB   CG    107.25  3.000
 6PR  HB1   CB   CG    109.91  3.000
 6PR  HB2   CB   CA    109.62  3.000
 6PR  HB1   CB   CA    110.88  3.000
 6PR  CG    CB   CA    113.12  3.000
 6PR  OD1   CG   OD2   123.72  3.000
 6PR  OD1   CG   CB    125.01  3.000
 6PR  OD2   CG   CB    111.25  3.000
 6PR  HOD2  OD2  CG    110.16  3.000
 6PR  NAA   C    O     124.41  3.000
 6PR  NAA   C    CA    114.14  3.000
 6PR  O     C    CA    121.37  3.000
 6PR  HAA2  NAA  HAA1  117.41  3.000
 6PR  HAA2  NAA  C     121.82  3.000
 6PR  HAA1  NAA  C     120.65  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_03  HN    N    CAN  CAJ     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  CONST_06  HOD2  OD2  CG   CB    180.00   0.0  0
 6PR  Var_01    CAN   CAJ  PAP  OAH  -170.20  30.0  3
 6PR  Var_02    OAD   CAN  CAJ  PAP   119.44  30.0  3
 6PR  Var_03    OD2   CG   CB   CA    168.47  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
 6PR  plan-3  HOD2  0.020

