# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:21:29 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  24  15  .  2022-03-23  2022-03-23
;
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  -0.602  22.4902  -18.5417  28.9508
 PRQ  CAE   C  C      0   0.424  22.9886  -18.5917  30.0945
 PRQ  CAJ   C  CH2    0  -0.582  23.8213  -19.8355  30.4674
 PRQ  CAM   C  CH1    0  -0.203  23.7812  -20.9717  29.4433
 PRQ  NAA   N  NH2    0  -0.790  22.4580  -21.5584  29.2486
 PRQ  CAK   C  CR6    0   0.220  24.7709  -22.0499  29.8420
 PRQ  CAH   C  CR16   0  -0.322  24.4186  -22.9555  30.8440
 PRQ  CAF   C  CR16   0  -0.214  25.2691  -23.9653  31.2606
 PRQ  CAG   C  CR16   0  -0.277  26.5141  -24.1226  30.6660
 PRQ  CAI   C  CR16   0  -0.253  26.8928  -23.2604  29.6561
 PRQ  CAL   C  CR6    0   0.157  26.0339  -22.2341  29.2784
 PRQ  NAN   N  N      1   0.324  26.5367  -21.3423  28.2431
 PRQ  OAD   O  O     -1  -0.369  26.3849  -20.1519  28.3880
 PRQ  OAC   O  O      0  -0.376  27.1066  -21.8427  27.3017
 PRQ  OXT   O  OC    -1  -0.619  22.9000  -17.7175  30.9781
 PRQ  HAJ1  H  HCH2   0   0.241  24.8549  -19.5104  30.6243
 PRQ  HAJ2  H  HCH2   0   0.226  23.4854  -20.2112  31.4412
 PRQ  HAM   H  HCH1   0   0.236  24.0601  -20.5611  28.4746
 PRQ  HAA1  H  HNH2   0   0.335  22.0388  -21.7831  30.1441
 PRQ  HAA2  H  HNH2   0   0.350  21.8790  -20.8157  28.8742
 PRQ  HAH   H  HCR6   0   0.260  23.4507  -22.8722  31.3205
 PRQ  HAF   H  HCR6   0   0.272  24.9566  -24.6342  32.0515
 PRQ  HAG   H  HCR6   0   0.273  27.1850  -24.9077  30.9860
 PRQ  HAI   H  HCR6   0   0.290  27.8595  -23.3689  29.1842

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   deloc     1.249  0.020  1.249
 PRQ  CAE  CAJ   single    1.543  0.020  1.543
 PRQ  CAE  OXT   deloc     1.246  0.020  1.246
 PRQ  CAJ  CAM   single    1.530  0.020  1.530
 PRQ  CAM  NAA   single    1.460  0.020  1.460
 PRQ  CAM  CAK   single    1.517  0.020  1.517
 PRQ  CAK  CAH   aromatic  1.396  0.020  1.396
 PRQ  CAK  CAL   aromatic  1.395  0.020  1.395
 PRQ  CAH  CAF   aromatic  1.384  0.020  1.384
 PRQ  CAF  CAG   aromatic  1.389  0.020  1.389
 PRQ  CAG  CAI   aromatic  1.381  0.020  1.381
 PRQ  CAI  CAL   aromatic  1.391  0.020  1.391
 PRQ  CAL  NAN   single    1.456  0.020  1.456
 PRQ  NAN  OAD   single    1.209  0.020  1.209
 PRQ  NAN  OAC   double    1.209  0.020  1.209
 PRQ  CAJ  HAJ1  single    0.970  0.020  1.090
 PRQ  CAJ  HAJ2  single    0.970  0.020  1.090
 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   115.63  3.000
 PRQ  OXT   CAE  OAB   126.38  3.000
 PRQ  CAJ   CAE  OAB   117.98  3.000
 PRQ  HAJ2  CAJ  HAJ1  105.29  3.000
 PRQ  HAJ2  CAJ  CAM   109.39  3.000
 PRQ  HAJ1  CAJ  CAM   109.95  3.000
 PRQ  HAJ2  CAJ  CAE   109.00  3.000
 PRQ  HAJ1  CAJ  CAE   107.75  3.000
 PRQ  CAM   CAJ  CAE   115.01  3.000
 PRQ  HAM   CAM  CAK   109.56  3.000
 PRQ  HAM   CAM  NAA   105.37  3.000
 PRQ  CAK   CAM  NAA   109.92  3.000
 PRQ  HAM   CAM  CAJ   107.99  3.000
 PRQ  CAK   CAM  CAJ   109.56  3.000
 PRQ  NAA   CAM  CAJ   114.29  3.000
 PRQ  HAA2  NAA  HAA1  104.63  3.000
 PRQ  HAA2  NAA  CAM   105.81  3.000
 PRQ  HAA1  NAA  CAM   110.23  3.000
 PRQ  CAL   CAK  CAH   115.65  3.000
 PRQ  CAL   CAK  CAM   125.33  3.000
 PRQ  CAH   CAK  CAM   119.02  3.000
 PRQ  HAH   CAH  CAF   118.24  3.000
 PRQ  HAH   CAH  CAK   119.47  3.000
 PRQ  CAF   CAH  CAK   122.29  3.000
 PRQ  HAF   CAF  CAG   120.13  3.000
 PRQ  HAF   CAF  CAH   119.57  3.000
 PRQ  CAG   CAF  CAH   120.30  3.000
 PRQ  HAG   CAG  CAI   119.97  3.000
 PRQ  HAG   CAG  CAF   120.79  3.000
 PRQ  CAI   CAG  CAF   119.23  3.000
 PRQ  HAI   CAI  CAL   120.52  3.000
 PRQ  HAI   CAI  CAG   120.12  3.000
 PRQ  CAL   CAI  CAG   119.34  3.000
 PRQ  NAN   CAL  CAI   115.58  3.000
 PRQ  NAN   CAL  CAK   121.26  3.000
 PRQ  CAI   CAL  CAK   123.15  3.000
 PRQ  OAC   NAN  OAD   124.07  3.000
 PRQ  OAC   NAN  CAL   117.58  3.000
 PRQ  OAD   NAN  CAL   118.33  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  Var_01    CAM  CAJ  CAE  OAB   -8.17  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

