# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 19:26:46 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (3S)-3-amino-3-(2-nitrophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=O)c1ccccc1[N+]([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
 PRQ  PRQ  '(3S)-3-amino-3-(2-nitrophenyl)propanoic acid'  L-peptide  25  15  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PRQ
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
 PRQ  OAB   O  O      0  -0.442  22.6609  -18.4532  28.8062
 PRQ  CAE   C  C      0   0.557  23.1426  -18.5956  29.9029
 PRQ  CAJ   C  CH2    0  -0.586  23.9152  -19.8058  30.3560
 PRQ  CAM   C  CH1    0  -0.206  23.7550  -21.0088  29.4175
 PRQ  NAA   N  NH2    0  -0.782  22.4061  -21.5403  29.3523
 PRQ  CAK   C  CR6    0   0.198  24.7332  -22.0857  29.8483
 PRQ  CAH   C  CR16   0  -0.326  24.3921  -23.0038  30.8384
 PRQ  CAF   C  CR16   0  -0.214  25.2916  -23.9606  31.2821
 PRQ  CAG   C  CR16   0  -0.280  26.5658  -24.0335  30.7369
 PRQ  CAI   C  CR16   0  -0.235  26.9335  -23.1468  29.7396
 PRQ  CAL   C  CR6    0   0.167  26.0153  -22.1963  29.3272
 PRQ  NAN   N  N      1   0.317  26.4467  -21.2875  28.2663
 PRQ  OAD   O  O     -1  -0.361  26.7898  -20.1748  28.5853
 PRQ  OAC   O  O      0  -0.358  26.4466  -21.7144  27.1391
 PRQ  OXT   O  OH1    0  -0.591  23.0836  -17.6671  30.8488
 PRQ  HAJ1  H  HCH2   0   0.297  24.9648  -19.5041  30.4278
 PRQ  HAJ2  H  HCH2   0   0.288  23.6157  -20.0790  31.3720
 PRQ  HOT   H  HOH1   0   0.481  22.6214  -16.8822  30.5169
 PRQ  HAM   H  HCH1   0   0.262  24.0022  -20.6916  28.4022
 PRQ  HAA1  H  HNH2   0   0.350  21.9808  -21.5637  30.2713
 PRQ  HAA2  H  HNH2   0   0.362  21.8309  -20.9236  28.7947
 PRQ  HAH   H  HCR6   0   0.262  23.4032  -22.9750  31.2761
 PRQ  HAF   H  HCR6   0   0.272  24.9947  -24.6535  32.0579
 PRQ  HAG   H  HCR6   0   0.275  27.2700  -24.7790  31.0797
 PRQ  HAI   H  HCR6   0   0.293  27.9190  -23.1922  29.2952

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
 PRQ  OAB  CAE   double    1.206  0.020  1.206
 PRQ  CAE  CAJ   single    1.506  0.020  1.506
 PRQ  CAE  OXT   single    1.327  0.020  1.327
 PRQ  CAJ  CAM   single    1.534  0.020  1.534
 PRQ  CAM  NAA   single    1.451  0.020  1.451
 PRQ  CAM  CAK   single    1.517  0.020  1.517
 PRQ  CAK  CAH   aromatic  1.393  0.020  1.393
 PRQ  CAK  CAL   aromatic  1.388  0.020  1.388
 PRQ  CAH  CAF   aromatic  1.386  0.020  1.386
 PRQ  CAF  CAG   aromatic  1.388  0.020  1.388
 PRQ  CAG  CAI   aromatic  1.384  0.020  1.384
 PRQ  CAI  CAL   aromatic  1.384  0.020  1.384
 PRQ  CAL  NAN   single    1.462  0.020  1.462
 PRQ  NAN  OAD   single    1.207  0.020  1.207
 PRQ  NAN  OAC   double    1.205  0.020  1.205
 PRQ  CAJ  HAJ1  single    0.970  0.020  1.090
 PRQ  CAJ  HAJ2  single    0.970  0.020  1.090
 PRQ  OXT  HOT   single    0.850  0.020  0.980
 PRQ  CAM  HAM   single    0.970  0.020  1.090
 PRQ  NAA  HAA1  single    0.890  0.020  1.040
 PRQ  NAA  HAA2  single    0.890  0.020  1.040
 PRQ  CAH  HAH   single    0.930  0.020  1.080
 PRQ  CAF  HAF   single    0.930  0.020  1.080
 PRQ  CAG  HAG   single    0.930  0.020  1.080
 PRQ  CAI  HAI   single    0.930  0.020  1.080

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
 PRQ  OXT   CAE  CAJ   111.76  3.000
 PRQ  OXT   CAE  OAB   123.22  3.000
 PRQ  CAJ   CAE  OAB   124.99  3.000
 PRQ  HAJ2  CAJ  HAJ1  105.69  3.000
 PRQ  HAJ2  CAJ  CAM   110.10  3.000
 PRQ  HAJ1  CAJ  CAM   110.88  3.000
 PRQ  HAJ2  CAJ  CAE   109.87  3.000
 PRQ  HAJ1  CAJ  CAE   106.88  3.000
 PRQ  CAM   CAJ  CAE   113.12  3.000
 PRQ  HAM   CAM  CAK   108.91  3.000
 PRQ  HAM   CAM  NAA   105.96  3.000
 PRQ  CAK   CAM  NAA   110.61  3.000
 PRQ  HAM   CAM  CAJ   108.50  3.000
 PRQ  CAK   CAM  CAJ   108.40  3.000
 PRQ  NAA   CAM  CAJ   114.31  3.000
 PRQ  HAA2  NAA  HAA1  106.00  3.000
 PRQ  HAA2  NAA  CAM   109.28  3.000
 PRQ  HAA1  NAA  CAM   110.97  3.000
 PRQ  CAL   CAK  CAH   116.14  3.000
 PRQ  CAL   CAK  CAM   123.05  3.000
 PRQ  CAH   CAK  CAM   120.79  3.000
 PRQ  HAH   CAH  CAF   118.82  3.000
 PRQ  HAH   CAH  CAK   119.60  3.000
 PRQ  CAF   CAH  CAK   121.58  3.000
 PRQ  HAF   CAF  CAG   120.00  3.000
 PRQ  HAF   CAF  CAH   119.58  3.000
 PRQ  CAG   CAF  CAH   120.42  3.000
 PRQ  HAG   CAG  CAI   119.81  3.000
 PRQ  HAG   CAG  CAF   120.64  3.000
 PRQ  CAI   CAG  CAF   119.55  3.000
 PRQ  HAI   CAI  CAL   120.70  3.000
 PRQ  HAI   CAI  CAG   120.73  3.000
 PRQ  CAL   CAI  CAG   118.57  3.000
 PRQ  NAN   CAL  CAI   116.56  3.000
 PRQ  NAN   CAL  CAK   119.69  3.000
 PRQ  CAI   CAL  CAK   123.74  3.000
 PRQ  OAC   NAN  OAD   125.00  3.000
 PRQ  OAC   NAN  CAL   117.28  3.000
 PRQ  OAD   NAN  CAL   117.71  3.000
 PRQ  HOT   OXT  CAE   110.10  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
 PRQ  CONST_01  CAG  CAF  CAH  CAK    0.00   0.0  0
 PRQ  CONST_02  CAG  CAI  CAL  CAK    0.00   0.0  0
 PRQ  CONST_03  CAI  CAL  CAK  CAH    0.00   0.0  0
 PRQ  CONST_04  CAI  CAG  CAF  CAH    0.00   0.0  0
 PRQ  CONST_05  CAL  CAK  CAH  CAF    0.00   0.0  0
 PRQ  CONST_06  CAL  CAI  CAG  CAF    0.00   0.0  0
 PRQ  CONST_07  CAF  CAH  CAK  CAM  180.00   0.0  0
 PRQ  CONST_08  CAI  CAL  CAK  CAM  180.00   0.0  0
 PRQ  CONST_09  NAN  CAL  CAK  CAH  180.00   0.0  0
 PRQ  CONST_10  NAN  CAL  CAI  CAG  180.00   0.0  0
 PRQ  CONST_11  HAF  CAF  CAH  CAK  180.00   0.0  0
 PRQ  CONST_12  HAI  CAI  CAL  CAK  180.00   0.0  0
 PRQ  CONST_13  HAG  CAG  CAF  CAH  180.00   0.0  0
 PRQ  CONST_14  HAH  CAH  CAF  CAG  180.00   0.0  0
 PRQ  CONST_19  HOT  OXT  CAE  OAB    0.00   0.0  0
 PRQ  Var_01    CAM  CAJ  CAE  OAB  -14.20  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
 PRQ  chir_01  CAM  CAJ  NAA  CAK  positiv

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
 PRQ  plan-1  CAM  0.020
 PRQ  plan-1  CAK  0.020
 PRQ  plan-1  CAH  0.020
 PRQ  plan-1  CAF  0.020
 PRQ  plan-1  CAG  0.020
 PRQ  plan-1  CAI  0.020
 PRQ  plan-1  CAL  0.020
 PRQ  plan-1  NAN  0.020
 PRQ  plan-1  HAH  0.020
 PRQ  plan-1  HAF  0.020
 PRQ  plan-1  HAG  0.020
 PRQ  plan-1  HAI  0.020
 PRQ  plan-2  CAL  0.020
 PRQ  plan-2  NAN  0.020
 PRQ  plan-2  OAD  0.020
 PRQ  plan-2  OAC  0.020
 PRQ  plan-3  OAB  0.020
 PRQ  plan-3  CAE  0.020
 PRQ  plan-3  CAJ  0.020
 PRQ  plan-3  OXT  0.020
 PRQ  plan-3  HOT  0.020

