# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 17:47:13 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C(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
 0YZ  0YZ  '(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid'  ligand  52  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0YZ
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
 0YZ  OAB  O  O      0  -0.573    8.5767  -0.8126  -0.6916
 0YZ  CAU  C  C      0   0.391    8.4698   0.4063  -0.4835
 0YZ  OAD  O  OC    -1  -0.578    9.3502   1.2767  -0.4822
 0YZ  CAW  C  C      0   0.222    7.0458   0.9058  -0.1866
 0YZ  OAE  O  OH1    0  -0.586    6.9420   2.1913   0.0491
 0YZ  CAF  C  C1     0  -0.545    5.9709   0.0627  -0.1753
 0YZ  CAV  C  C      0   0.406    4.6535   0.5630   0.0932
 0YZ  OAC  O  O      0  -0.505    4.4601   1.7700   0.3216
 0YZ  CAY  C  CR6    0   0.025    3.4853  -0.3622   0.0881
 0YZ  CAJ  C  CR16   0  -0.382    2.2101   0.1886   0.1446
 0YZ  CAI  C  CR16   0  -0.325    3.6334  -1.7504   0.0335
 0YZ  CAG  C  CR16   0  -0.222    2.5088  -2.5555   0.0348
 0YZ  CAH  C  CR16   0  -0.379    1.2319  -2.0099   0.0822
 0YZ  CAX  C  CR6    0   0.418    1.0794  -0.6253   0.1372
 0YZ  OAT  O  O2     0  -0.477   -0.1071   0.0060   0.1855
 0YZ  CAS  C  CH2    0  -0.172   -1.3002  -0.7623   0.1244
 0YZ  CAR  C  CH2    0  -0.457   -2.4805   0.1856   0.1377
 0YZ  CAQ  C  CH2    0  -0.426   -3.8012  -0.5725   0.0708
 0YZ  CAP  C  CH2    0  -0.413   -5.0129   0.3514   0.0746
 0YZ  CAO  C  CH2    0  -0.413   -6.3354  -0.4010   0.0013
 0YZ  CAN  C  CH2    0  -0.412   -7.5506   0.5184   0.0018
 0YZ  CAM  C  CH2    0  -0.412   -8.8735  -0.2338  -0.0726
 0YZ  CAL  C  CH2    0  -0.406  -10.0885   0.6857  -0.0717
 0YZ  CAK  C  CH2    0  -0.419  -11.4137  -0.0634  -0.1429
 0YZ  CAA  C  CH3    0  -0.663  -12.6178   0.8687  -0.1415
 0YZ  H2   H  HOH1   0   0.477    5.9763   2.3693   0.2143
 0YZ  H3   H  H      0   0.265    6.1482  -0.9774  -0.3896
 0YZ  H4   H  HCR6   0   0.264    2.0837   1.2629   0.1875
 0YZ  H5   H  HCR6   0   0.258    4.6097  -2.2114   0.0021
 0YZ  H6   H  HCR6   0   0.267    2.6190  -3.6312  -0.0015
 0YZ  H7   H  HCR6   0   0.287    0.3790  -2.6742   0.0763
 0YZ  H8   H  HCH2   0   0.221   -1.3139  -1.3698  -0.7881
 0YZ  H9   H  HCH2   0   0.221   -1.3564  -1.4474   0.9783
 0YZ  H10  H  HCH2   0   0.230   -2.4509   0.7948   1.0461
 0YZ  H11  H  HCH2   0   0.229   -2.4066   0.8719  -0.7111
 0YZ  H12  H  HCH2   0   0.216   -3.8226  -1.1929  -0.8317
 0YZ  H13  H  HCH2   0   0.217   -3.8716  -1.2638   0.9174
 0YZ  H14  H  HCH2   0   0.210   -4.9948   0.9699   0.9789
 0YZ  H15  H  HCH2   0   0.211   -4.9412   1.0460  -0.7695
 0YZ  H16  H  HCH2   0   0.208   -6.3506  -1.0214  -0.9020
 0YZ  H17  H  HCH2   0   0.208   -6.4062  -1.0952   0.8461
 0YZ  H18  H  HCH2   0   0.207   -7.5354   1.1391   0.9049
 0YZ  H19  H  HCH2   0   0.207   -7.4793   1.2125  -0.8431
 0YZ  H20  H  HCH2   0   0.206   -8.8883  -0.8535  -0.9765
 0YZ  H21  H  HCH2   0   0.206   -8.9446  -0.9289   0.7715
 0YZ  H22  H  HCH2   0   0.205  -10.0725   1.3077   0.8307
 0YZ  H23  H  HCH2   0   0.206  -10.0185   1.3794  -0.9173
 0YZ  H24  H  HCH2   0   0.210  -11.4304  -0.6847  -1.0441
 0YZ  H25  H  HCH2   0   0.210  -11.4839  -0.7553   0.7024
 0YZ  H26  H  HCH3   0   0.216  -12.6398   1.4798   0.7629
 0YZ  H27  H  HCH3   0   0.216  -12.5898   1.5470  -0.9962
 0YZ  H28  H  HCH3   0   0.225  -13.5566   0.3157  -0.1887

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
 0YZ  CAA  CAK  single    1.523  0.020  1.523
 0YZ  CAK  CAL  single    1.524  0.020  1.524
 0YZ  CAL  CAM  single    1.524  0.020  1.524
 0YZ  CAM  CAN  single    1.524  0.020  1.524
 0YZ  CAN  CAO  single    1.524  0.020  1.524
 0YZ  CAO  CAP  single    1.523  0.020  1.523
 0YZ  CAH  CAG  aromatic  1.389  0.020  1.389
 0YZ  CAH  CAX  aromatic  1.394  0.020  1.394
 0YZ  CAG  CAI  aromatic  1.383  0.020  1.383
 0YZ  CAP  CAQ  single    1.524  0.020  1.524
 0YZ  CAQ  CAR  single    1.524  0.020  1.524
 0YZ  OAT  CAX  single    1.345  0.020  1.345
 0YZ  OAT  CAS  single    1.420  0.020  1.420
 0YZ  CAX  CAJ  aromatic  1.393  0.020  1.393
 0YZ  CAI  CAY  aromatic  1.397  0.020  1.397
 0YZ  CAR  CAS  single    1.514  0.020  1.514
 0YZ  CAJ  CAY  aromatic  1.390  0.020  1.390
 0YZ  CAY  CAV  single    1.490  0.020  1.490
 0YZ  CAV  OAC  double    1.244  0.020  1.244
 0YZ  CAV  CAF  single    1.435  0.020  1.435
 0YZ  CAF  CAW  double    1.366  0.020  1.366
 0YZ  CAW  OAE  single    1.311  0.020  1.311
 0YZ  CAW  CAU  single    1.538  0.020  1.538
 0YZ  OAB  CAU  deloc     1.241  0.020  1.241
 0YZ  CAU  OAD  deloc     1.238  0.020  1.238
 0YZ  OAE  H2   single    0.850  0.020  0.980
 0YZ  CAF  H3   single    0.930  0.020  1.080
 0YZ  CAJ  H4   single    0.930  0.020  1.080
 0YZ  CAI  H5   single    0.930  0.020  1.080
 0YZ  CAG  H6   single    0.930  0.020  1.080
 0YZ  CAH  H7   single    0.930  0.020  1.080
 0YZ  CAS  H8   single    0.970  0.020  1.090
 0YZ  CAS  H9   single    0.970  0.020  1.090
 0YZ  CAR  H10  single    0.970  0.020  1.090
 0YZ  CAR  H11  single    0.970  0.020  1.090
 0YZ  CAQ  H12  single    0.970  0.020  1.090
 0YZ  CAQ  H13  single    0.970  0.020  1.090
 0YZ  CAP  H14  single    0.970  0.020  1.090
 0YZ  CAP  H15  single    0.970  0.020  1.090
 0YZ  CAO  H16  single    0.970  0.020  1.090
 0YZ  CAO  H17  single    0.970  0.020  1.090
 0YZ  CAN  H18  single    0.970  0.020  1.090
 0YZ  CAN  H19  single    0.970  0.020  1.090
 0YZ  CAM  H20  single    0.970  0.020  1.090
 0YZ  CAM  H21  single    0.970  0.020  1.090
 0YZ  CAL  H22  single    0.970  0.020  1.090
 0YZ  CAL  H23  single    0.970  0.020  1.090
 0YZ  CAK  H24  single    0.970  0.020  1.090
 0YZ  CAK  H25  single    0.970  0.020  1.090
 0YZ  CAA  H26  single    0.970  0.020  1.090
 0YZ  CAA  H27  single    0.970  0.020  1.090
 0YZ  CAA  H28  single    0.970  0.020  1.090

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
 0YZ  CAW  CAU  OAD  115.46  3.000
 0YZ  OAD  CAU  OAB  129.00  3.000
 0YZ  CAW  CAU  OAB  115.54  3.000
 0YZ  CAF  CAW  OAE  122.77  3.000
 0YZ  OAE  CAW  CAU  115.25  3.000
 0YZ  CAF  CAW  CAU  121.98  3.000
 0YZ  H2   OAE  CAW  106.37  3.000
 0YZ  H3   CAF  CAV  121.69  3.000
 0YZ  H3   CAF  CAW  117.71  3.000
 0YZ  CAV  CAF  CAW  120.59  3.000
 0YZ  CAY  CAV  OAC  118.77  3.000
 0YZ  OAC  CAV  CAF  121.04  3.000
 0YZ  CAY  CAV  CAF  120.19  3.000
 0YZ  CAI  CAY  CAJ  119.50  3.000
 0YZ  CAJ  CAY  CAV  118.23  3.000
 0YZ  CAI  CAY  CAV  122.27  3.000
 0YZ  H4   CAJ  CAX  119.03  3.000
 0YZ  H4   CAJ  CAY  120.13  3.000
 0YZ  CAX  CAJ  CAY  120.85  3.000
 0YZ  H5   CAI  CAG  119.11  3.000
 0YZ  H5   CAI  CAY  121.40  3.000
 0YZ  CAG  CAI  CAY  119.48  3.000
 0YZ  H6   CAG  CAH  119.03  3.000
 0YZ  H6   CAG  CAI  119.73  3.000
 0YZ  CAH  CAG  CAI  121.24  3.000
 0YZ  H7   CAH  CAX  121.61  3.000
 0YZ  H7   CAH  CAG  118.92  3.000
 0YZ  CAX  CAH  CAG  119.47  3.000
 0YZ  OAT  CAX  CAH  124.34  3.000
 0YZ  OAT  CAX  CAJ  116.20  3.000
 0YZ  CAH  CAX  CAJ  119.45  3.000
 0YZ  CAS  OAT  CAX  119.05  3.000
 0YZ  H9   CAS  H8   107.55  3.000
 0YZ  H9   CAS  CAR  110.15  3.000
 0YZ  H8   CAS  CAR  110.15  3.000
 0YZ  H9   CAS  OAT  110.34  3.000
 0YZ  H8   CAS  OAT  110.25  3.000
 0YZ  CAR  CAS  OAT  108.41  3.000
 0YZ  H11  CAR  H10  107.04  3.000
 0YZ  H11  CAR  CAQ  109.66  3.000
 0YZ  H10  CAR  CAQ  109.68  3.000
 0YZ  H11  CAR  CAS  109.47  3.000
 0YZ  H10  CAR  CAS  109.56  3.000
 0YZ  CAQ  CAR  CAS  111.33  3.000
 0YZ  H13  CAQ  H12  106.15  3.000
 0YZ  H13  CAQ  CAP  109.25  3.000
 0YZ  H12  CAQ  CAP  109.27  3.000
 0YZ  H13  CAQ  CAR  109.61  3.000
 0YZ  H12  CAQ  CAR  109.55  3.000
 0YZ  CAP  CAQ  CAR  112.79  3.000
 0YZ  H15  CAP  H14  106.08  3.000
 0YZ  H15  CAP  CAO  109.44  3.000
 0YZ  H14  CAP  CAO  109.44  3.000
 0YZ  H15  CAP  CAQ  109.30  3.000
 0YZ  H14  CAP  CAQ  109.34  3.000
 0YZ  CAO  CAP  CAQ  113.00  3.000
 0YZ  H17  CAO  H16  106.02  3.000
 0YZ  H17  CAO  CAN  109.30  3.000
 0YZ  H16  CAO  CAN  109.31  3.000
 0YZ  H17  CAO  CAP  109.39  3.000
 0YZ  H16  CAO  CAP  109.35  3.000
 0YZ  CAN  CAO  CAP  113.22  3.000
 0YZ  H19  CAN  H18  106.00  3.000
 0YZ  H19  CAN  CAM  109.36  3.000
 0YZ  H18  CAN  CAM  109.38  3.000
 0YZ  H19  CAN  CAO  109.27  3.000
 0YZ  H18  CAN  CAO  109.33  3.000
 0YZ  CAM  CAN  CAO  113.24  3.000
 0YZ  H21  CAM  H20  106.01  3.000
 0YZ  H21  CAM  CAL  109.30  3.000
 0YZ  H20  CAM  CAL  109.32  3.000
 0YZ  H21  CAM  CAN  109.39  3.000
 0YZ  H20  CAM  CAN  109.34  3.000
 0YZ  CAL  CAM  CAN  113.23  3.000
 0YZ  H23  CAL  H22  105.97  3.000
 0YZ  H23  CAL  CAK  109.31  3.000
 0YZ  H22  CAL  CAK  109.27  3.000
 0YZ  H23  CAL  CAM  109.31  3.000
 0YZ  H22  CAL  CAM  109.35  3.000
 0YZ  CAK  CAL  CAM  113.38  3.000
 0YZ  H25  CAK  H24  106.02  3.000
 0YZ  H25  CAK  CAA  109.60  3.000
 0YZ  H24  CAK  CAA  109.64  3.000
 0YZ  H25  CAK  CAL  109.29  3.000
 0YZ  H24  CAK  CAL  109.31  3.000
 0YZ  CAA  CAK  CAL  112.75  3.000
 0YZ  H28  CAA  H27  107.66  3.000
 0YZ  H28  CAA  H26  107.60  3.000
 0YZ  H27  CAA  H26  107.54  3.000
 0YZ  H28  CAA  CAK  111.73  3.000
 0YZ  H27  CAA  CAK  111.06  3.000
 0YZ  H26  CAA  CAK  111.06  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
 0YZ  CONST_01  CAH  CAG  CAI  CAY     0.00   0.0  0
 0YZ  CONST_02  CAH  CAX  CAJ  CAY     0.00   0.0  0
 0YZ  CONST_03  CAG  CAH  CAX  CAJ     0.00   0.0  0
 0YZ  CONST_04  CAG  CAI  CAY  CAJ     0.00   0.0  0
 0YZ  CONST_05  CAX  CAH  CAG  CAI     0.00   0.0  0
 0YZ  CONST_06  CAX  CAJ  CAY  CAI     0.00   0.0  0
 0YZ  CONST_07  CAG  CAI  CAY  CAV   180.00   0.0  0
 0YZ  CONST_08  CAX  CAJ  CAY  CAV   180.00   0.0  0
 0YZ  CONST_09  OAT  CAX  CAJ  CAY   180.00   0.0  0
 0YZ  CONST_10  OAT  CAX  CAH  CAG   180.00   0.0  0
 0YZ  CONST_11  H6   CAG  CAI  CAY   180.00   0.0  0
 0YZ  CONST_12  H7   CAH  CAX  CAJ   180.00   0.0  0
 0YZ  CONST_13  H5   CAI  CAY  CAJ   180.00   0.0  0
 0YZ  CONST_14  H4   CAJ  CAY  CAI   180.00   0.0  0
 0YZ  Var_01    CAI  CAY  CAV  CAF    10.10  30.0  2
 0YZ  Var_02    CAY  CAV  CAF  CAW   179.31  30.0  3
 0YZ  Var_03    CAR  CAS  OAT  CAX  -177.62  30.0  3
 0YZ  Var_04    CAV  CAF  CAW  CAU  -179.42   0.0  2
 0YZ  Var_05    CAF  CAW  CAU  OAB    -1.01  30.0  3
 0YZ  Var_06    CAQ  CAR  CAS  OAT   179.87  30.0  1
 0YZ  Var_07    CAP  CAQ  CAR  CAS  -179.69  30.0  1
 0YZ  Var_08    CAO  CAP  CAQ  CAR   179.73  30.0  1
 0YZ  Var_09    CAN  CAO  CAP  CAQ  -179.88  30.0  1
 0YZ  Var_10    CAM  CAN  CAO  CAP   179.95  30.0  1
 0YZ  Var_11    CAL  CAM  CAN  CAO   179.98  30.0  1
 0YZ  Var_12    CAK  CAL  CAM  CAN  -179.87  30.0  1
 0YZ  Var_13    CAA  CAK  CAL  CAM  -179.99  30.0  1
 0YZ  Var_14    H26  CAA  CAK  CAL   -59.62  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
 0YZ  plan-1  CAV  0.020
 0YZ  plan-1  CAY  0.020
 0YZ  plan-1  CAJ  0.020
 0YZ  plan-1  CAI  0.020
 0YZ  plan-1  CAG  0.020
 0YZ  plan-1  CAH  0.020
 0YZ  plan-1  CAX  0.020
 0YZ  plan-1  OAT  0.020
 0YZ  plan-1  H4   0.020
 0YZ  plan-1  H5   0.020
 0YZ  plan-1  H6   0.020
 0YZ  plan-1  H7   0.020
 0YZ  plan-2  CAF  0.020
 0YZ  plan-2  CAV  0.020
 0YZ  plan-2  OAC  0.020
 0YZ  plan-2  CAY  0.020
 0YZ  plan-3  OAB  0.020
 0YZ  plan-3  CAU  0.020
 0YZ  plan-3  OAD  0.020
 0YZ  plan-3  CAW  0.020
 0YZ  plan-4  CAU  0.020
 0YZ  plan-4  CAW  0.020
 0YZ  plan-4  OAE  0.020
 0YZ  plan-4  CAF  0.020
 0YZ  plan-4  CAV  0.020
 0YZ  plan-4  H3   0.020

