# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:21:40 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1ccc(O)cc1
#
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
 HC4  HC4  '(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid'  ligand  19  12  .  2020-10-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HC4
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
 HC4  C1    C  C      0   0.377  -0.0272  -0.0521   3.4936
 HC4  O1    O  O      0  -0.555  -1.2473  -0.0536   3.7592
 HC4  O2    O  OC    -1  -0.700   0.9119  -0.0503   4.3183
 HC4  C2    C  C1     0  -0.395   0.3808  -0.0264   2.0400
 HC4  C3    C  C1     0  -0.191  -0.5010   0.0140   1.0372
 HC4  C1'   C  CR6    0  -0.013  -0.2140   0.0472  -0.3960
 HC4  C2'   C  CR16   0  -0.269  -1.2710   0.1148  -1.3057
 HC4  C3'   C  CR16   0  -0.320  -1.0563   0.1421  -2.6748
 HC4  C4'   C  CR6    0   0.317   0.2432   0.1127  -3.1724
 HC4  C5'   C  CR16   0  -0.373   1.3148   0.0502  -2.2815
 HC4  C6'   C  CR16   0  -0.189   1.0832   0.0134  -0.9203
 HC4  O4'   O  OH1    0  -0.642   0.5255   0.1203  -4.4892
 HC4  H2    H  H      0   0.233   1.4486  -0.0357   1.8375
 HC4  H3    H  H      0   0.237  -1.5554   0.0267   1.2993
 HC4  H2'   H  HCR6   0   0.268  -2.2897   0.1390  -0.9367
 HC4  H3'   H  HCR6   0   0.257  -1.9016   0.1850  -3.3522
 HC4  H5'   H  HCR6   0   0.244   2.3278   0.0247  -2.6636
 HC4  H6'   H  HCR6   0   0.264   1.9342  -0.0387  -0.2528
 HC4  HO4'  H  HOH1   0   0.449  -0.2761   0.2638  -5.0049

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
 HC4  C1   O1    deloc     1.249  0.020  1.249
 HC4  C1   O2    deloc     1.250  0.020  1.250
 HC4  C1   C2    single    1.510  0.020  1.510
 HC4  C2   C3    double    1.336  0.020  1.336
 HC4  C2   H2    single    0.930  0.020  1.080
 HC4  C3   C1'   single    1.462  0.020  1.462
 HC4  C3   H3    single    0.930  0.020  1.080
 HC4  C1'  C2'   aromatic  1.396  0.020  1.396
 HC4  C1'  C6'   aromatic  1.400  0.020  1.400
 HC4  C2'  C3'   aromatic  1.386  0.020  1.386
 HC4  C2'  H2'   single    0.930  0.020  1.080
 HC4  C3'  C4'   aromatic  1.392  0.020  1.392
 HC4  C3'  H3'   single    0.930  0.020  1.080
 HC4  C4'  C5'   aromatic  1.395  0.020  1.395
 HC4  C4'  O4'   single    1.347  0.020  1.347
 HC4  C5'  C6'   aromatic  1.381  0.020  1.381
 HC4  C5'  H5'   single    0.930  0.020  1.080
 HC4  C6'  H6'   single    0.930  0.020  1.080
 HC4  O4'  HO4'  single    0.850  0.020  0.980

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
 HC4  C2    C1   O2   115.60  3.000
 HC4  C2    C1   O1   117.96  3.000
 HC4  O2    C1   O1   126.43  3.000
 HC4  H2    C2   C3   120.59  3.000
 HC4  H2    C2   C1   116.40  3.000
 HC4  C3    C2   C1   123.00  3.000
 HC4  H3    C3   C1'  115.25  3.000
 HC4  H3    C3   C2   117.38  3.000
 HC4  C1'   C3   C2   127.37  3.000
 HC4  C6'   C1'  C2'  117.30  3.000
 HC4  C6'   C1'  C3   123.28  3.000
 HC4  C2'   C1'  C3   119.42  3.000
 HC4  H2'   C2'  C3'  118.78  3.000
 HC4  H2'   C2'  C1'  119.40  3.000
 HC4  C3'   C2'  C1'  121.82  3.000
 HC4  H3'   C3'  C4'  120.36  3.000
 HC4  H3'   C3'  C2'  119.81  3.000
 HC4  C4'   C3'  C2'  119.82  3.000
 HC4  O4'   C4'  C5'  117.63  3.000
 HC4  O4'   C4'  C3'  123.04  3.000
 HC4  C5'   C4'  C3'  119.32  3.000
 HC4  H5'   C5'  C6'  120.26  3.000
 HC4  H5'   C5'  C4'  119.61  3.000
 HC4  C6'   C5'  C4'  120.12  3.000
 HC4  H6'   C6'  C5'  118.49  3.000
 HC4  H6'   C6'  C1'  119.91  3.000
 HC4  C5'   C6'  C1'  121.60  3.000
 HC4  HO4'  O4'  C4'  110.47  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
 HC4  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 HC4  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 HC4  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 HC4  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 HC4  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 HC4  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 HC4  CONST_07  C3'  C2'  C1'  C3    180.00   0.0  0
 HC4  CONST_08  C5'  C6'  C1'  C3    180.00   0.0  0
 HC4  CONST_09  O4'  C4'  C3'  C2'   180.00   0.0  0
 HC4  CONST_10  O4'  C4'  C5'  C6'   180.00   0.0  0
 HC4  CONST_11  H3'  C3'  C2'  C1'   180.00   0.0  0
 HC4  CONST_12  H5'  C5'  C6'  C1'   180.00   0.0  0
 HC4  CONST_13  H6'  C6'  C1'  C2'   180.00   0.0  0
 HC4  CONST_14  H2'  C2'  C3'  C4'   180.00   0.0  0
 HC4  Var_01    C2'  C1'  C3   C2   -178.73  30.0  2
 HC4  Var_02    C1'  C3   C2   C1    179.72   0.0  2
 HC4  Var_03    C3   C2   C1   O1      0.99  30.0  2

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
 HC4  plan-1  C3   0.020
 HC4  plan-1  C1'  0.020
 HC4  plan-1  C2'  0.020
 HC4  plan-1  C3'  0.020
 HC4  plan-1  C4'  0.020
 HC4  plan-1  C5'  0.020
 HC4  plan-1  C6'  0.020
 HC4  plan-1  O4'  0.020
 HC4  plan-1  H2'  0.020
 HC4  plan-1  H3'  0.020
 HC4  plan-1  H5'  0.020
 HC4  plan-1  H6'  0.020
 HC4  plan-2  C1   0.020
 HC4  plan-2  O1   0.020
 HC4  plan-2  O2   0.020
 HC4  plan-2  C2   0.020
 HC4  plan-3  C1   0.020
 HC4  plan-3  C2   0.020
 HC4  plan-3  C3   0.020
 HC4  plan-3  C1'  0.020
 HC4  plan-3  H2   0.020
 HC4  plan-3  H3   0.020

