# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 16:24:51 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\CO)cc(OC)c1O
#
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
 55B  55B  4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol  ligand  29  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_55B
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
 55B  CAA  C  CH3   0  -0.437   2.6556   3.1305  -0.0643
 55B  OAJ  O  O2    0  -0.469   2.8453   1.7304  -0.0576
 55B  CAN  C  CR6   0   0.337   1.7563   0.9397   0.0104
 55B  CAG  C  CR16  0  -0.487   0.4435   1.3959   0.0679
 55B  CAM  C  CR6   0   0.172   2.0139  -0.4310   0.0216
 55B  OAD  O  OH1   0  -0.622   3.2959  -0.8455  -0.0340
 55B  CAO  C  CR6   0   0.350   0.9428  -1.3285   0.0913
 55B  OAK  O  O2    0  -0.493   1.3137  -2.6272   0.0966
 55B  CAB  C  CH3   0  -0.433   0.3104  -3.6228   0.1390
 55B  CAH  C  CR16  0  -0.505  -0.3637  -0.8708   0.1515
 55B  CAL  C  CR6   0   0.179  -0.6235   0.5007   0.1380
 55B  CAF  C  C1    0  -0.279  -1.9810   1.0476   0.1909
 55B  CAE  C  C1    0  -0.269  -3.1283   0.3677   0.2162
 55B  CAI  C  CH2   0  -0.201  -4.4651   1.0242   0.3124
 55B  OAC  O  OH1   0  -0.673  -5.2525   0.6241  -0.7929
 55B  H1   H  HCH3  0   0.260   3.6466   3.5757  -0.1068
 55B  H2   H  HCH3  0   0.228   2.0840   3.4621  -0.9355
 55B  H3   H  HCH3  0   0.228   2.1514   3.4800   0.8405
 55B  H4   H  HCR6  0   0.278   0.2343   2.4576   0.0587
 55B  H5   H  HOH1  0   0.472   3.3260  -1.8099  -0.0128
 55B  H6   H  HCH3  0   0.231  -0.2793  -3.5670   1.0574
 55B  H7   H  HCH3  0   0.231  -0.3618  -3.5572  -0.7199
 55B  H8   H  HCH3  0   0.264   0.8242  -4.5802   0.1111
 55B  H9   H  HCR6  0   0.278  -1.1824  -1.5739   0.2087
 55B  H10  H  H     0   0.244  -2.0341   2.1336   0.2094
 55B  H12  H  H     0   0.249  -3.1353  -0.7186   0.1917
 55B  H14  H  HCH2  0   0.210  -4.9407   0.7262   1.2560
 55B  H15  H  HCH2  0   0.203  -4.3395   2.1140   0.3513
 55B  H16  H  HOH1  0   0.454  -6.1629   0.8769  -0.6146

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
 55B  OAD  CAM  single    1.349  0.020  1.349
 55B  CAA  OAJ  single    1.413  0.020  1.413
 55B  OAJ  CAN  single    1.347  0.020  1.347
 55B  CAM  CAN  aromatic  1.395  0.020  1.395
 55B  CAM  CAO  aromatic  1.399  0.020  1.399
 55B  CAN  CAG  aromatic  1.391  0.020  1.391
 55B  CAO  OAK  single    1.351  0.020  1.351
 55B  CAO  CAH  aromatic  1.386  0.020  1.386
 55B  CAG  CAL  aromatic  1.395  0.020  1.395
 55B  OAK  CAB  single    1.414  0.020  1.414
 55B  CAL  CAH  aromatic  1.396  0.020  1.396
 55B  CAL  CAF  single    1.465  0.020  1.465
 55B  CAF  CAE  double    1.334  0.020  1.334
 55B  CAE  CAI  single    1.492  0.020  1.492
 55B  CAI  OAC  single    1.415  0.020  1.415
 55B  CAA  H1   single    0.970  0.020  1.090
 55B  CAA  H2   single    0.970  0.020  1.090
 55B  CAA  H3   single    0.970  0.020  1.090
 55B  CAG  H4   single    0.930  0.020  1.080
 55B  OAD  H5   single    0.850  0.020  0.980
 55B  CAB  H6   single    0.970  0.020  1.090
 55B  CAB  H7   single    0.970  0.020  1.090
 55B  CAB  H8   single    0.970  0.020  1.090
 55B  CAH  H9   single    0.930  0.020  1.080
 55B  CAF  H10  single    0.930  0.020  1.080
 55B  CAE  H12  single    0.930  0.020  1.080
 55B  CAI  H14  single    0.970  0.020  1.090
 55B  CAI  H15  single    0.970  0.020  1.090
 55B  OAC  H16  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
 55B  H3   CAA  H2   108.75  3.000
 55B  H3   CAA  H1   108.77  3.000
 55B  H2   CAA  H1   108.73  3.000
 55B  H3   CAA  OAJ  112.01  3.000
 55B  H2   CAA  OAJ  112.00  3.000
 55B  H1   CAA  OAJ  106.48  3.000
 55B  CAN  OAJ  CAA  118.24  3.000
 55B  CAM  CAN  CAG  119.76  3.000
 55B  CAG  CAN  OAJ  124.92  3.000
 55B  CAM  CAN  OAJ  115.33  3.000
 55B  H4   CAG  CAL  118.84  3.000
 55B  H4   CAG  CAN  120.26  3.000
 55B  CAL  CAG  CAN  120.91  3.000
 55B  CAO  CAM  OAD  122.18  3.000
 55B  CAO  CAM  CAN  119.30  3.000
 55B  OAD  CAM  CAN  118.51  3.000
 55B  H5   OAD  CAM  109.63  3.000
 55B  CAH  CAO  OAK  125.19  3.000
 55B  CAH  CAO  CAM  120.80  3.000
 55B  OAK  CAO  CAM  114.00  3.000
 55B  CAB  OAK  CAO  118.84  3.000
 55B  H8   CAB  H7   108.88  3.000
 55B  H8   CAB  H6   108.76  3.000
 55B  H7   CAB  H6   109.00  3.000
 55B  H8   CAB  OAK  106.50  3.000
 55B  H7   CAB  OAK  111.76  3.000
 55B  H6   CAB  OAK  111.84  3.000
 55B  H9   CAH  CAL  119.91  3.000
 55B  H9   CAH  CAO  120.11  3.000
 55B  CAL  CAH  CAO  119.97  3.000
 55B  CAF  CAL  CAH  122.62  3.000
 55B  CAF  CAL  CAG  118.12  3.000
 55B  CAH  CAL  CAG  119.26  3.000
 55B  H10  CAF  CAE  117.82  3.000
 55B  H10  CAF  CAL  114.76  3.000
 55B  CAE  CAF  CAL  127.42  3.000
 55B  H12  CAE  CAI  115.82  3.000
 55B  H12  CAE  CAF  120.98  3.000
 55B  CAI  CAE  CAF  123.19  3.000
 55B  H15  CAI  H14  106.77  3.000
 55B  H15  CAI  OAC  111.85  3.000
 55B  H14  CAI  OAC  110.71  3.000
 55B  H15  CAI  CAE  109.67  3.000
 55B  H14  CAI  CAE  108.91  3.000
 55B  OAC  CAI  CAE  108.89  3.000
 55B  H16  OAC  CAI  107.92  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
 55B  CONST_01  CAH  CAO  CAM  CAN     0.00   0.0  0
 55B  CONST_02  CAH  CAL  CAG  CAN     0.00   0.0  0
 55B  CONST_03  CAO  CAM  CAN  CAG     0.00   0.0  0
 55B  CONST_04  CAO  CAH  CAL  CAG     0.00   0.0  0
 55B  CONST_05  CAL  CAG  CAN  CAM     0.00   0.0  0
 55B  CONST_06  CAL  CAH  CAO  CAM     0.00   0.0  0
 55B  CONST_07  CAO  CAM  CAN  OAJ   180.00   0.0  0
 55B  CONST_08  CAL  CAG  CAN  OAJ   180.00   0.0  0
 55B  CONST_09  OAK  CAO  CAM  CAN   180.00   0.0  0
 55B  CONST_10  CAF  CAL  CAG  CAN   180.00   0.0  0
 55B  CONST_11  OAD  CAM  CAN  CAG   180.00   0.0  0
 55B  CONST_12  CAH  CAO  CAM  OAD   180.00   0.0  0
 55B  CONST_13  CAF  CAL  CAH  CAO   180.00   0.0  0
 55B  CONST_14  CAL  CAH  CAO  OAK   180.00   0.0  0
 55B  CONST_15  H9   CAH  CAL  CAG   180.00   0.0  0
 55B  CONST_16  H4   CAG  CAN  CAM   180.00   0.0  0
 55B  Var_01    CAM  CAN  OAJ  CAA  -179.61  30.0  2
 55B  Var_02    CAE  CAF  CAL  CAG   177.62  30.0  2
 55B  Var_03    CAH  CAO  OAK  CAB     1.37  30.0  2
 55B  Var_04    CAI  CAE  CAF  CAL   178.07   0.0  2
 55B  Var_05    H1   CAA  OAJ  CAN   179.12  30.0  3
 55B  Var_06    H6   CAB  OAK  CAO   -62.66  30.0  3
 55B  Var_07    OAC  CAI  CAE  CAF   122.96  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
 55B  plan-1  OAJ  0.020
 55B  plan-1  CAN  0.020
 55B  plan-1  CAG  0.020
 55B  plan-1  CAM  0.020
 55B  plan-1  OAD  0.020
 55B  plan-1  CAO  0.020
 55B  plan-1  OAK  0.020
 55B  plan-1  CAH  0.020
 55B  plan-1  CAL  0.020
 55B  plan-1  CAF  0.020
 55B  plan-1  H4   0.020
 55B  plan-1  H9   0.020
 55B  plan-2  CAL  0.020
 55B  plan-2  CAF  0.020
 55B  plan-2  CAE  0.020
 55B  plan-2  CAI  0.020
 55B  plan-2  H10  0.020
 55B  plan-2  H12  0.020

