# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:28:14 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-phenylprop-2-ynoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C#Cc1ccccc1
#
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
 JQ8  JQ8  '3-phenylprop-2-ynoic acid'  ligand  17  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JQ8
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
 JQ8  O   O  O     0  -0.418  -3.7222  -1.1293   0.0758
 JQ8  C8  C  C     0   0.323  -3.1079  -0.0945   0.0061
 JQ8  O1  O  OH1   0  -0.580  -3.6511   1.1098  -0.0518
 JQ8  C7  C  CSP   0  -0.154  -1.6708  -0.0290  -0.0227
 JQ8  C6  C  CSP   0   0.352  -0.4655  -0.0165  -0.0255
 JQ8  C5  C  CR6   0  -0.095   0.9552  -0.0018  -0.0297
 JQ8  C4  C  CR16  0  -0.268   1.6684  -1.2047  -0.0324
 JQ8  C3  C  CR16  0  -0.247   3.0528  -1.1848  -0.0360
 JQ8  C2  C  CR16  0  -0.241   3.7327   0.0275  -0.0356
 JQ8  C1  C  CR16  0  -0.246   3.0276   1.2251  -0.0323
 JQ8  C   C  CR16  0  -0.272   1.6430   1.2159  -0.0301
 JQ8  H1  H  HOH1  0   0.495  -4.6185   1.0395  -0.0316
 JQ8  H2  H  HCR6  0   0.271   1.1341  -2.1454  -0.0321
 JQ8  H3  H  HCR6  0   0.270   3.6040  -2.1156  -0.0390
 JQ8  H4  H  HCR6  0   0.271   4.8146   0.0387  -0.0381
 JQ8  H5  H  HCR6  0   0.270   3.5583   2.1677  -0.0319
 JQ8  H6  H  HCR6  0   0.271   1.0886   2.1448  -0.0280

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
 JQ8  O   C8  double    1.205  0.020  1.205
 JQ8  O1  C8  single    1.322  0.020  1.322
 JQ8  C8  C7  single    1.439  0.020  1.439
 JQ8  C7  C6  triple    1.205  0.020  1.205
 JQ8  C6  C5  single    1.421  0.020  1.421
 JQ8  C4  C5  aromatic  1.398  0.020  1.398
 JQ8  C4  C3  aromatic  1.385  0.020  1.385
 JQ8  C5  C   aromatic  1.399  0.020  1.399
 JQ8  C3  C2  aromatic  1.390  0.020  1.390
 JQ8  C   C1  aromatic  1.385  0.020  1.385
 JQ8  C2  C1  aromatic  1.390  0.020  1.390
 JQ8  O1  H1  single    0.850  0.020  0.980
 JQ8  C4  H2  single    0.930  0.020  1.080
 JQ8  C3  H3  single    0.930  0.020  1.080
 JQ8  C2  H4  single    0.930  0.020  1.080
 JQ8  C1  H5  single    0.930  0.020  1.080
 JQ8  C   H6  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
 JQ8  C7  C8  O1  111.59  3.000
 JQ8  C7  C8  O   123.31  3.000
 JQ8  O1  C8  O   125.10  3.000
 JQ8  H1  O1  C8  110.04  3.000
 JQ8  C6  C7  C8  180.00  3.000
 JQ8  C5  C6  C7  180.00  3.000
 JQ8  C   C5  C4  119.88  3.000
 JQ8  C   C5  C6  120.05  3.000
 JQ8  C4  C5  C6  120.07  3.000
 JQ8  H2  C4  C3  120.42  3.000
 JQ8  H2  C4  C5  119.74  3.000
 JQ8  C3  C4  C5  119.84  3.000
 JQ8  H3  C3  C2  120.08  3.000
 JQ8  H3  C3  C4  119.81  3.000
 JQ8  C2  C3  C4  120.11  3.000
 JQ8  H4  C2  C1  119.89  3.000
 JQ8  H4  C2  C3  119.88  3.000
 JQ8  C1  C2  C3  120.23  3.000
 JQ8  H5  C1  C   119.76  3.000
 JQ8  H5  C1  C2  120.13  3.000
 JQ8  C   C1  C2  120.11  3.000
 JQ8  H6  C   C1  120.45  3.000
 JQ8  H6  C   C5  119.71  3.000
 JQ8  C1  C   C5  119.84  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
 JQ8  CONST_01  C2  C3  C4  C5    0.00  0.0  0
 JQ8  CONST_02  C2  C1  C   C5    0.00  0.0  0
 JQ8  CONST_03  C1  C   C5  C4    0.00  0.0  0
 JQ8  CONST_04  C1  C2  C3  C4    0.00  0.0  0
 JQ8  CONST_05  C   C5  C4  C3    0.00  0.0  0
 JQ8  CONST_06  C   C1  C2  C3    0.00  0.0  0
 JQ8  CONST_07  C3  C4  C5  C6  180.00  0.0  0
 JQ8  CONST_08  C1  C   C5  C6  180.00  0.0  0
 JQ8  CONST_09  H3  C3  C4  C5  180.00  0.0  0
 JQ8  CONST_10  H5  C1  C   C5  180.00  0.0  0
 JQ8  CONST_11  H6  C   C5  C4  180.00  0.0  0
 JQ8  CONST_12  H4  C2  C3  C4  180.00  0.0  0
 JQ8  CONST_13  H2  C4  C3  C2  180.00  0.0  0
 JQ8  CONST_14  H1  O1  C8  O     0.00  0.0  0

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
 JQ8  plan-1  C7  0.020
 JQ8  plan-1  C6  0.020
 JQ8  plan-1  C5  0.020
 JQ8  plan-1  C4  0.020
 JQ8  plan-1  C3  0.020
 JQ8  plan-1  C2  0.020
 JQ8  plan-1  C1  0.020
 JQ8  plan-1  C   0.020
 JQ8  plan-1  H2  0.020
 JQ8  plan-1  H3  0.020
 JQ8  plan-1  H4  0.020
 JQ8  plan-1  H5  0.020
 JQ8  plan-1  H6  0.020
 JQ8  plan-2  O   0.020
 JQ8  plan-2  C8  0.020
 JQ8  plan-2  O1  0.020
 JQ8  plan-2  C7  0.020
 JQ8  plan-2  H1  0.020

