# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:01:11 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O
#
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
 6NL  6NL  (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one  ligand  43  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6NL
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
 6NL  CAI  C  CH3   0  -0.429   7.9599  -0.2545  -0.0753
 6NL  OAH  O  O2    0  -0.477   6.8860   0.6281   0.1785
 6NL  CAE  C  CR6   0   0.316   5.6355   0.1548   0.0657
 6NL  CAF  C  CR6   0   0.247   4.6065   1.0817   0.3181
 6NL  CAA  C  CR16  0  -0.245   3.2858   0.6876   0.2399
 6NL  OAG  O  OH1   0  -0.668   4.9883   2.3375   0.6257
 6NL  CAD  C  CR16  0  -0.355   5.2963  -1.1435  -0.2866
 6NL  CAC  C  CR16  0  -0.260   3.9638  -1.5235  -0.3778
 6NL  CAB  C  CR6   0  -0.043   2.9351  -0.6285  -0.0964
 6NL  CAJ  C  C1    0  -0.251   1.5637  -1.1142  -0.1901
 6NL  CAK  C  C     0   0.078   0.4448  -0.6513   0.3948
 6NL  CAM  C  CH3   0  -0.855   0.3840   0.4729   1.3919
 6NL  CAL  C  C     0   0.319  -0.8101  -1.4009   0.0929
 6NL  OAN  O  O     0  -0.363  -0.8075  -2.6084  -0.0591
 6NL  CAO  C  CR6   0  -0.088  -2.0836  -0.6401  -0.0217
 6NL  CAT  C  CR16  0  -0.523  -3.2750  -1.3108   0.2622
 6NL  CAP  C  CR16  0  -0.403  -2.0833   0.6831  -0.4778
 6NL  CAQ  C  CR56  0   0.338  -3.3142   1.2757  -0.6242
 6NL  OAW  O  O     0  -0.521  -3.5990   2.5352  -1.0368
 6NL  CAX  C  CH2   0   0.047  -5.0085   2.5894  -1.1943
 6NL  OAY  O  O     0  -0.499  -5.5438   1.4463  -0.5392
 6NL  CAR  C  CR56  0   0.201  -4.4929   0.6242  -0.3291
 6NL  CAS  C  CR6   0   0.345  -4.5139  -0.6834   0.1278
 6NL  OAU  O  O2    0  -0.380  -5.7106  -1.2280   0.3922
 6NL  CAV  C  CH3   0  -0.454  -5.7452  -2.5691   0.8366
 6NL  HAK  H  HCH3  0   0.168   7.9583  -1.1070   0.6088
 6NL  HAJ  H  HCH3  0   0.230   7.9466  -0.6281  -1.1023
 6NL  HAI  H  HCH3  0   0.261   8.8719   0.3166   0.0776
 6NL  HAA  H  HCR6  0   0.281   2.5182   1.4322   0.4054
 6NL  HAG  H  HOH1  0   0.484   4.2143   2.8878   0.7835
 6NL  HAD  H  HCR6  0   0.285   6.0621  -1.8771  -0.4985
 6NL  HAC  H  HCR6  0   0.281   3.7285  -2.5410  -0.6631
 6NL  HAL  H  H     0   0.249   1.4561  -1.9937  -0.8171
 6NL  HAO  H  HCH3  0   0.296   0.3589   1.4632   0.9340
 6NL  HAN  H  HCH3  0   0.238  -0.5032   0.3943   2.0185
 6NL  HAM  H  HCH3  0   0.299   1.2540   0.4432   2.0480
 6NL  HAT  H  HCR6  0   0.263  -3.2189  -2.3371   0.5980
 6NL  HAP  H  HCR6  0   0.246  -1.1724   1.2069  -0.7303
 6NL  HAY  H  HCH2  0   0.245  -5.3987   3.4955  -0.7315
 6NL  HAZ  H  HCH2  0   0.259  -5.2673   2.5598  -2.2589
 6NL  HAV  H  HCH3  0   0.247  -5.3144  -3.2526   0.1002
 6NL  HAW  H  HCH3  0   0.302  -5.2224  -2.6982   1.7880
 6NL  HAX  H  HCH3  0   0.288  -6.7936  -2.8193   0.9762

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
 6NL  CAX  OAW  single    1.419  0.020  1.419
 6NL  CAX  OAY  single    1.422  0.020  1.422
 6NL  OAW  CAQ  single    1.356  0.020  1.356
 6NL  OAY  CAR  single    1.351  0.020  1.351
 6NL  CAQ  CAR  aromatic  1.379  0.020  1.379
 6NL  CAQ  CAP  aromatic  1.374  0.020  1.374
 6NL  CAR  CAS  aromatic  1.385  0.020  1.385
 6NL  CAP  CAO  aromatic  1.400  0.020  1.400
 6NL  CAS  OAU  single    1.341  0.020  1.341
 6NL  CAS  CAT  aromatic  1.395  0.020  1.395
 6NL  OAU  CAV  single    1.413  0.020  1.413
 6NL  CAO  CAT  aromatic  1.396  0.020  1.396
 6NL  CAO  CAL  single    1.488  0.020  1.488
 6NL  OAN  CAL  double    1.217  0.020  1.217
 6NL  CAL  CAK  single    1.493  0.020  1.493
 6NL  CAK  CAJ  double    1.345  0.020  1.345
 6NL  CAK  CAM  single    1.504  0.020  1.504
 6NL  CAJ  CAB  single    1.458  0.020  1.458
 6NL  CAC  CAB  aromatic  1.392  0.020  1.392
 6NL  CAC  CAD  aromatic  1.389  0.020  1.389
 6NL  CAB  CAA  aromatic  1.403  0.020  1.403
 6NL  CAD  CAE  aromatic  1.387  0.020  1.387
 6NL  CAA  CAF  aromatic  1.380  0.020  1.380
 6NL  CAE  CAF  aromatic  1.408  0.020  1.408
 6NL  CAE  OAH  single    1.342  0.020  1.342
 6NL  CAF  OAG  single    1.348  0.020  1.348
 6NL  CAI  OAH  single    1.413  0.020  1.413
 6NL  CAI  HAK  single    0.970  0.020  1.090
 6NL  CAI  HAJ  single    0.970  0.020  1.090
 6NL  CAI  HAI  single    0.970  0.020  1.090
 6NL  CAA  HAA  single    0.930  0.020  1.080
 6NL  OAG  HAG  single    0.850  0.020  0.980
 6NL  CAD  HAD  single    0.930  0.020  1.080
 6NL  CAC  HAC  single    0.930  0.020  1.080
 6NL  CAJ  HAL  single    0.930  0.020  1.080
 6NL  CAM  HAO  single    0.970  0.020  1.090
 6NL  CAM  HAN  single    0.970  0.020  1.090
 6NL  CAM  HAM  single    0.970  0.020  1.090
 6NL  CAT  HAT  single    0.930  0.020  1.080
 6NL  CAP  HAP  single    0.930  0.020  1.080
 6NL  CAX  HAY  single    0.970  0.020  1.090
 6NL  CAX  HAZ  single    0.970  0.020  1.090
 6NL  CAV  HAV  single    0.970  0.020  1.090
 6NL  CAV  HAW  single    0.970  0.020  1.090
 6NL  CAV  HAX  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
 6NL  HAI  CAI  HAJ  108.79  3.000
 6NL  HAI  CAI  HAK  108.84  3.000
 6NL  HAJ  CAI  HAK  108.75  3.000
 6NL  HAI  CAI  OAH  106.52  3.000
 6NL  HAJ  CAI  OAH  111.90  3.000
 6NL  HAK  CAI  OAH  111.93  3.000
 6NL  CAE  OAH  CAI  118.22  3.000
 6NL  CAD  CAE  CAF  118.88  3.000
 6NL  CAF  CAE  OAH  115.71  3.000
 6NL  CAD  CAE  OAH  125.40  3.000
 6NL  OAG  CAF  CAA  123.35  3.000
 6NL  OAG  CAF  CAE  116.57  3.000
 6NL  CAA  CAF  CAE  120.08  3.000
 6NL  HAA  CAA  CAB  120.32  3.000
 6NL  HAA  CAA  CAF  118.26  3.000
 6NL  CAB  CAA  CAF  121.37  3.000
 6NL  HAG  OAG  CAF  110.01  3.000
 6NL  HAD  CAD  CAC  118.75  3.000
 6NL  HAD  CAD  CAE  120.76  3.000
 6NL  CAC  CAD  CAE  120.49  3.000
 6NL  HAC  CAC  CAB  119.79  3.000
 6NL  HAC  CAC  CAD  118.89  3.000
 6NL  CAB  CAC  CAD  121.32  3.000
 6NL  CAJ  CAB  CAC  117.90  3.000
 6NL  CAC  CAB  CAA  117.83  3.000
 6NL  CAJ  CAB  CAA  124.27  3.000
 6NL  HAL  CAJ  CAK  116.60  3.000
 6NL  HAL  CAJ  CAB  113.59  3.000
 6NL  CAK  CAJ  CAB  129.80  3.000
 6NL  CAL  CAK  CAM  118.40  3.000
 6NL  CAM  CAK  CAJ  125.40  3.000
 6NL  CAL  CAK  CAJ  116.02  3.000
 6NL  HAM  CAM  HAN  107.58  3.000
 6NL  HAM  CAM  HAO  107.19  3.000
 6NL  HAN  CAM  HAO  106.75  3.000
 6NL  HAM  CAM  CAK  110.27  3.000
 6NL  HAN  CAM  CAK  111.13  3.000
 6NL  HAO  CAM  CAK  113.64  3.000
 6NL  CAO  CAL  OAN  119.97  3.000
 6NL  OAN  CAL  CAK  121.45  3.000
 6NL  CAO  CAL  CAK  118.58  3.000
 6NL  CAP  CAO  CAT  121.36  3.000
 6NL  CAT  CAO  CAL  117.97  3.000
 6NL  CAP  CAO  CAL  120.56  3.000
 6NL  HAT  CAT  CAS  120.19  3.000
 6NL  HAT  CAT  CAO  118.34  3.000
 6NL  CAS  CAT  CAO  121.47  3.000
 6NL  HAP  CAP  CAQ  121.41  3.000
 6NL  HAP  CAP  CAO  122.31  3.000
 6NL  CAQ  CAP  CAO  116.25  3.000
 6NL  CAR  CAQ  OAW  108.94  3.000
 6NL  CAR  CAQ  CAP  122.64  3.000
 6NL  OAW  CAQ  CAP  128.42  3.000
 6NL  CAX  OAW  CAQ  106.13  3.000
 6NL  HAZ  CAX  HAY  110.52  3.000
 6NL  HAZ  CAX  OAY  109.69  3.000
 6NL  HAY  CAX  OAY  109.75  3.000
 6NL  HAZ  CAX  OAW  109.95  3.000
 6NL  HAY  CAX  OAW  109.89  3.000
 6NL  OAY  CAX  OAW  106.98  3.000
 6NL  CAR  OAY  CAX  105.54  3.000
 6NL  CAS  CAR  OAY  127.88  3.000
 6NL  CAS  CAR  CAQ  121.98  3.000
 6NL  OAY  CAR  CAQ  110.14  3.000
 6NL  OAU  CAS  CAR  117.51  3.000
 6NL  OAU  CAS  CAT  126.21  3.000
 6NL  CAR  CAS  CAT  116.28  3.000
 6NL  CAV  OAU  CAS  117.98  3.000
 6NL  HAX  CAV  HAW  108.80  3.000
 6NL  HAX  CAV  HAV  108.83  3.000
 6NL  HAW  CAV  HAV  108.90  3.000
 6NL  HAX  CAV  OAU  106.41  3.000
 6NL  HAW  CAV  OAU  111.96  3.000
 6NL  HAV  CAV  OAU  111.83  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
 6NL  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 6NL  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 6NL  CONST_03  CAC  CAB  CAA  CAF     0.00   0.0  0
 6NL  CONST_04  CAC  CAD  CAE  CAF     0.00   0.0  0
 6NL  CONST_05  CAD  CAC  CAB  CAA     0.00   0.0  0
 6NL  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 6NL  CONST_07  CAR  CAQ  CAP  CAO     0.00   0.0  0
 6NL  CONST_08  CAR  CAS  CAT  CAO     0.00   0.0  0
 6NL  CONST_09  CAQ  CAR  CAS  CAT     0.00   0.0  0
 6NL  CONST_10  CAQ  CAP  CAO  CAT     0.00   0.0  0
 6NL  CONST_11  CAS  CAR  CAQ  CAP     0.00   0.0  0
 6NL  CONST_12  CAS  CAT  CAO  CAP     0.00   0.0  0
 6NL  CONST_13  CAC  CAD  CAE  OAH   180.00   0.0  0
 6NL  CONST_14  CAA  CAF  CAE  OAH   180.00   0.0  0
 6NL  CONST_15  CAJ  CAB  CAA  CAF   180.00   0.0  0
 6NL  CONST_16  CAB  CAA  CAF  OAG   180.00   0.0  0
 6NL  CONST_17  CAD  CAE  CAF  OAG   180.00   0.0  0
 6NL  CONST_18  CAJ  CAB  CAC  CAD   180.00   0.0  0
 6NL  CONST_19  CAQ  CAP  CAO  CAL   180.00   0.0  0
 6NL  CONST_20  CAS  CAT  CAO  CAL   180.00   0.0  0
 6NL  CONST_21  OAU  CAS  CAT  CAO   180.00   0.0  0
 6NL  CONST_22  OAU  CAS  CAR  CAQ   180.00   0.0  0
 6NL  CONST_23  OAU  CAS  CAR  OAY     0.00   0.0  0
 6NL  CONST_24  HAC  CAC  CAD  CAE   180.00   0.0  0
 6NL  CONST_25  HAA  CAA  CAF  CAE   180.00   0.0  0
 6NL  CONST_26  HAD  CAD  CAE  CAF   180.00   0.0  0
 6NL  CONST_27  HAP  CAP  CAO  CAT   180.00   0.0  0
 6NL  CONST_28  HAT  CAT  CAO  CAP   180.00   0.0  0
 6NL  Var_01    OAY  CAX  OAW  CAQ    14.60  30.0  1
 6NL  Var_02    CAR  CAQ  OAW  CAX    -9.00  30.0  1
 6NL  Var_03    CAS  CAR  OAY  CAX  -171.37  30.0  1
 6NL  Var_04    CAD  CAE  OAH  CAI    -0.16  30.0  2
 6NL  Var_05    CAK  CAJ  CAB  CAA   -24.09  30.0  2
 6NL  Var_06    CAP  CAO  CAL  CAK    30.40  30.0  2
 6NL  Var_07    CAL  CAK  CAJ  CAB  -179.38   0.0  2
 6NL  Var_08    CAO  CAL  CAK  CAJ  -144.80  30.0  2
 6NL  Var_09    HAK  CAI  OAH  CAE   -60.66  30.0  3
 6NL  Var_10    HAV  CAV  OAU  CAS   -60.40  30.0  3
 6NL  Var_11    HAO  CAM  CAK  CAJ    83.59  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
 6NL  plan-1  OAH  0.020
 6NL  plan-1  CAE  0.020
 6NL  plan-1  CAF  0.020
 6NL  plan-1  CAA  0.020
 6NL  plan-1  OAG  0.020
 6NL  plan-1  CAD  0.020
 6NL  plan-1  CAC  0.020
 6NL  plan-1  CAB  0.020
 6NL  plan-1  CAJ  0.020
 6NL  plan-1  HAA  0.020
 6NL  plan-1  HAD  0.020
 6NL  plan-1  HAC  0.020
 6NL  plan-2  CAL  0.020
 6NL  plan-2  CAO  0.020
 6NL  plan-2  CAT  0.020
 6NL  plan-2  CAP  0.020
 6NL  plan-2  CAQ  0.020
 6NL  plan-2  OAW  0.020
 6NL  plan-2  OAY  0.020
 6NL  plan-2  CAR  0.020
 6NL  plan-2  CAS  0.020
 6NL  plan-2  OAU  0.020
 6NL  plan-2  HAT  0.020
 6NL  plan-2  HAP  0.020
 6NL  plan-3  CAK  0.020
 6NL  plan-3  CAL  0.020
 6NL  plan-3  OAN  0.020
 6NL  plan-3  CAO  0.020
 6NL  plan-4  CAB  0.020
 6NL  plan-4  CAJ  0.020
 6NL  plan-4  CAK  0.020
 6NL  plan-4  CAM  0.020
 6NL  plan-4  CAL  0.020
 6NL  plan-4  HAL  0.020

