# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:28:34 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(1~{H}-imidazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1[nH]cnc1
#
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
 MWQ  MWQ  '3-(1~{H}-imidazol-5-yl)propanoic acid'  ligand  17  10  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MWQ
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
 MWQ  OAA   O  O      0  -0.617  -13.0347  -50.5603  -9.0914
 MWQ  CAI   C  C      0   0.411  -12.3339  -50.7657  -8.0799
 MWQ  OAB   O  OC    -1  -0.603  -11.6884  -49.9156  -7.4347
 MWQ  CAC   C  CH2    0  -0.572  -12.2918  -52.2210  -7.5684
 MWQ  CAD   C  CH2    0  -0.510  -11.1089  -52.5409  -6.6562
 MWQ  CAJ   C  CR5    0   0.313  -11.0980  -53.9461  -6.1661
 MWQ  CAF   C  CR15   0  -0.280  -11.2149  -54.4801  -4.9114
 MWQ  NAH   N  N      0  -0.442  -11.1594  -55.8477  -4.9530
 MWQ  CAE   C  CR15   0   0.073  -11.0109  -56.1454  -6.2168
 MWQ  NAG   N  NR15   0  -0.608  -10.9689  -55.0355  -6.9843
 MWQ  HAC   H  HCH2   0   0.229  -13.2243  -52.4216  -7.0279
 MWQ  HAB   H  HCH2   0   0.214  -12.3038  -52.8984  -8.4273
 MWQ  HAD   H  HCH2   0   0.233  -10.1740  -52.3259  -7.1829
 MWQ  HAH   H  HCH2   0   0.238  -11.1238  -51.8824  -5.7873
 MWQ  HAF   H  HCR5   0   0.241  -11.3354  -53.9407  -3.9833
 MWQ  HAE   H  HCR5   0   0.268  -10.9271  -57.1380  -6.6326
 MWQ  H101  H  HNR5   0   0.412  -10.8582  -55.0154  -7.9862

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
 MWQ  OAA  CAI   deloc     1.248  0.020  1.248
 MWQ  CAI  OAB   deloc     1.247  0.020  1.247
 MWQ  CAI  CAC   single    1.543  0.020  1.543
 MWQ  CAC  CAD   single    1.528  0.020  1.528
 MWQ  NAG  CAE   aromatic  1.350  0.020  1.350
 MWQ  NAG  CAJ   aromatic  1.369  0.020  1.369
 MWQ  CAD  CAJ   single    1.488  0.020  1.488
 MWQ  CAE  NAH   aromatic  1.307  0.020  1.307
 MWQ  CAJ  CAF   aromatic  1.369  0.020  1.369
 MWQ  NAH  CAF   aromatic  1.369  0.020  1.369
 MWQ  CAC  HAC   single    0.970  0.020  1.090
 MWQ  CAC  HAB   single    0.970  0.020  1.090
 MWQ  CAD  HAD   single    0.970  0.020  1.090
 MWQ  CAD  HAH   single    0.970  0.020  1.090
 MWQ  CAF  HAF   single    0.930  0.020  1.080
 MWQ  CAE  HAE   single    0.930  0.020  1.080
 MWQ  NAG  H101  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
 MWQ  CAC   CAI  OAB  117.21  3.000
 MWQ  CAC   CAI  OAA  116.06  3.000
 MWQ  OAB   CAI  OAA  126.71  3.000
 MWQ  HAB   CAC  HAC  105.34  3.000
 MWQ  HAB   CAC  CAD  110.35  3.000
 MWQ  HAC   CAC  CAD  109.02  3.000
 MWQ  HAB   CAC  CAI  108.87  3.000
 MWQ  HAC   CAC  CAI  108.23  3.000
 MWQ  CAD   CAC  CAI  114.61  3.000
 MWQ  HAH   CAD  HAD  106.05  3.000
 MWQ  HAH   CAD  CAJ  107.93  3.000
 MWQ  HAD   CAD  CAJ  109.74  3.000
 MWQ  HAH   CAD  CAC  109.81  3.000
 MWQ  HAD   CAD  CAC  109.45  3.000
 MWQ  CAJ   CAD  CAC  113.58  3.000
 MWQ  NAG   CAJ  CAF  104.21  3.000
 MWQ  CAF   CAJ  CAD  132.04  3.000
 MWQ  NAG   CAJ  CAD  123.74  3.000
 MWQ  HAF   CAF  NAH  121.96  3.000
 MWQ  HAF   CAF  CAJ  127.04  3.000
 MWQ  NAH   CAF  CAJ  111.00  3.000
 MWQ  CAE   NAH  CAF  105.15  3.000
 MWQ  HAE   CAE  NAG  122.31  3.000
 MWQ  HAE   CAE  NAH  126.21  3.000
 MWQ  NAG   CAE  NAH  111.48  3.000
 MWQ  H101  NAG  CAE  125.79  3.000
 MWQ  H101  NAG  CAJ  126.06  3.000
 MWQ  CAE   NAG  CAJ  108.16  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
 MWQ  CONST_01  NAH   CAE  NAG  CAJ    0.00   0.0  0
 MWQ  CONST_02  CAE   NAH  CAF  CAJ    0.00   0.0  0
 MWQ  CONST_03  CAE   NAG  CAJ  CAF    0.00   0.0  0
 MWQ  CONST_04  NAG   CAE  NAH  CAF    0.00   0.0  0
 MWQ  CONST_05  NAG   CAJ  CAF  NAH    0.00   0.0  0
 MWQ  CONST_06  CAE   NAG  CAJ  CAD  180.00   0.0  0
 MWQ  CONST_07  NAH   CAF  CAJ  CAD  180.00   0.0  0
 MWQ  CONST_08  HAE   CAE  NAG  CAJ  180.00   0.0  0
 MWQ  CONST_09  H101  NAG  CAJ  CAF  180.00   0.0  0
 MWQ  CONST_10  HAF   CAF  NAH  CAE  180.00   0.0  0
 MWQ  Var_01    NAG   CAJ  CAD  CAC   63.55  30.0  2
 MWQ  Var_02    CAJ   CAD  CAC  CAI  179.45  30.0  3
 MWQ  Var_03    CAD   CAC  CAI  OAA  160.65  30.0  3

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
 MWQ  plan-1  CAD   0.020
 MWQ  plan-1  CAJ   0.020
 MWQ  plan-1  CAF   0.020
 MWQ  plan-1  NAH   0.020
 MWQ  plan-1  CAE   0.020
 MWQ  plan-1  NAG   0.020
 MWQ  plan-1  HAF   0.020
 MWQ  plan-1  HAE   0.020
 MWQ  plan-1  H101  0.020
 MWQ  plan-2  OAA   0.020
 MWQ  plan-2  CAI   0.020
 MWQ  plan-2  OAB   0.020
 MWQ  plan-2  CAC   0.020

