# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:04:25 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
#
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
 CUR  CUR  (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one  ligand  47  27  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CUR
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
 CUR  O16  O  OH1   0  -0.613  -0.7063   1.0358   0.0981
 CUR  C15  C  C     0   0.433  -0.9254  -0.2627   0.1298
 CUR  C17  C  C1    0  -0.367  -2.2991  -0.7104   0.0983
 CUR  C18  C  C1    0  -0.248  -3.3569   0.1186   0.0542
 CUR  C19  C  CR6   0   0.154  -4.7553  -0.2762   0.0178
 CUR  C24  C  CR16  0  -0.335  -5.1740  -1.6063  -0.0098
 CUR  C23  C  CR16  0  -0.320  -6.5211  -1.9215  -0.0446
 CUR  C22  C  CR6   0   0.282  -7.4824  -0.9204  -0.0518
 CUR  O4'  O  OH1   0  -0.620  -8.7800  -1.2610  -0.0852
 CUR  C21  C  CR6   0   0.318  -7.0766   0.4255  -0.0242
 CUR  O26  O  O2    0  -0.487  -8.0863   1.3198  -0.0336
 CUR  C27  C  CH3   0  -0.434  -7.7698   2.6978  -0.0013
 CUR  C20  C  CR16  0  -0.442  -5.7296   0.7338   0.0085
 CUR  C10  C  C1    0  -0.553   0.1130  -1.1633   0.1889
 CUR  C9   C  C     0   0.392   1.4732  -0.7103   0.1997
 CUR  O2   O  O     0  -0.524   1.7459   0.5081   0.1727
 CUR  C8   C  C1    0  -0.344   2.4995  -1.7547   0.2920
 CUR  C7   C  C1    0  -0.221   3.8403  -1.6641   0.2190
 CUR  C1   C  CR6   0   0.096   4.7459  -0.5746  -0.1319
 CUR  C2   C  CR16  0  -0.433   6.0319  -0.6129   0.4327
 CUR  C3   C  CR6   0   0.313   6.9725   0.3552   0.1395
 CUR  O3   O  O2    0  -0.489   8.2223   0.4164   0.6460
 CUR  C3O  C  CH3   0  -0.433   8.6392  -0.5951   1.5422
 CUR  C4   C  CR6   0   0.281   6.6550   1.3784  -0.7709
 CUR  O4   O  OH1   0  -0.622   7.5471   2.3289  -1.0957
 CUR  C5   C  CR16  0  -0.333   5.4005   1.3959  -1.3606
 CUR  C6   C  CR16  0  -0.290   4.4522   0.4354  -1.0438
 CUR  H1   H  HOH1  0   0.480   0.2917   1.1459   0.1233
 CUR  H3   H  H     0   0.273  -2.4300  -1.7855   0.1152
 CUR  H4   H  H     0   0.266  -3.1806   1.1896   0.0457
 CUR  H6   H  HCR6  0   0.259  -4.4531  -2.4127  -0.0068
 CUR  H7   H  HCR6  0   0.273  -6.8398  -2.9561  -0.0673
 CUR  H8   H  HOH1  0   0.476  -9.3371  -0.4723  -0.0924
 CUR  H9   H  HCH3  0   0.233  -7.2240   2.9656   0.9070
 CUR  H10  H  HCH3  0   0.233  -7.1807   2.9977  -0.8718
 CUR  H11  H  HCH3  0   0.265  -8.7158   3.2329  -0.0148
 CUR  H12  H  HCR6  0   0.287  -5.4057   1.7671   0.0295
 CUR  H13  H  H     0   0.264  -0.1073  -2.2206   0.2173
 CUR  H14  H  H     0   0.258   2.1080  -2.7388   0.5222
 CUR  H15  H  H     0   0.265   4.3592  -2.5861   0.4661
 CUR  H16  H  HCR6  0   0.285   6.2752  -1.4168   1.1165
 CUR  H17  H  HCH3  0   0.232   8.0223  -0.6159   2.4441
 CUR  H18  H  HCH3  0   0.232   8.6167  -1.5825   1.0745
 CUR  H19  H  HCH3  0   0.264   9.6627  -0.3596   1.8213
 CUR  H20  H  HOH1  0   0.475   8.3740   2.1916  -0.6166
 CUR  H21  H  HCR6  0   0.269   5.1704   2.1719  -2.0800
 CUR  H22  H  HCR6  0   0.251   3.4934   0.4695  -1.5365

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
 CUR  C3O  O3   single    1.414  0.020  1.414
 CUR  O4   C4   single    1.343  0.020  1.343
 CUR  O3   C3   single    1.350  0.020  1.350
 CUR  C4   C5   aromatic  1.386  0.020  1.386
 CUR  C4   C3   aromatic  1.406  0.020  1.406
 CUR  C5   C6   aromatic  1.386  0.020  1.386
 CUR  C3   C2   aromatic  1.381  0.020  1.381
 CUR  C2   C1   aromatic  1.405  0.020  1.405
 CUR  C6   C1   aromatic  1.392  0.020  1.392
 CUR  O2   C9   double    1.249  0.020  1.249
 CUR  C1   C7   single    1.460  0.020  1.460
 CUR  C7   C8   double    1.346  0.020  1.346
 CUR  C9   C8   single    1.467  0.020  1.467
 CUR  C9   C10  single    1.434  0.020  1.434
 CUR  O16  C15  single    1.317  0.020  1.317
 CUR  C10  C15  double    1.376  0.020  1.376
 CUR  C15  C17  single    1.445  0.020  1.445
 CUR  C17  C18  double    1.345  0.020  1.345
 CUR  C18  C19  single    1.454  0.020  1.454
 CUR  C19  C20  aromatic  1.403  0.020  1.403
 CUR  C19  C24  aromatic  1.395  0.020  1.395
 CUR  C20  C21  aromatic  1.382  0.020  1.382
 CUR  C24  C23  aromatic  1.384  0.020  1.384
 CUR  C21  O26  single    1.349  0.020  1.349
 CUR  C21  C22  aromatic  1.406  0.020  1.406
 CUR  C23  C22  aromatic  1.388  0.020  1.388
 CUR  O26  C27  single    1.414  0.020  1.414
 CUR  C22  O4'  single    1.342  0.020  1.342
 CUR  O16  H1   single    0.850  0.020  0.980
 CUR  C17  H3   single    0.930  0.020  1.080
 CUR  C18  H4   single    0.930  0.020  1.080
 CUR  C24  H6   single    0.930  0.020  1.080
 CUR  C23  H7   single    0.930  0.020  1.080
 CUR  O4'  H8   single    0.850  0.020  0.980
 CUR  C27  H9   single    0.970  0.020  1.090
 CUR  C27  H10  single    0.970  0.020  1.090
 CUR  C27  H11  single    0.970  0.020  1.090
 CUR  C20  H12  single    0.930  0.020  1.080
 CUR  C10  H13  single    0.930  0.020  1.080
 CUR  C8   H14  single    0.930  0.020  1.080
 CUR  C7   H15  single    0.930  0.020  1.080
 CUR  C2   H16  single    0.930  0.020  1.080
 CUR  C3O  H17  single    0.970  0.020  1.090
 CUR  C3O  H18  single    0.970  0.020  1.090
 CUR  C3O  H19  single    0.970  0.020  1.090
 CUR  O4   H20  single    0.850  0.020  0.980
 CUR  C5   H21  single    0.930  0.020  1.080
 CUR  C6   H22  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
 CUR  H1   O16  C15  105.83  3.000
 CUR  C10  C15  C17  121.04  3.000
 CUR  C17  C15  O16  117.58  3.000
 CUR  C10  C15  O16  121.38  3.000
 CUR  H3   C17  C18  121.15  3.000
 CUR  H3   C17  C15  114.96  3.000
 CUR  C18  C17  C15  123.88  3.000
 CUR  H4   C18  C19  115.09  3.000
 CUR  H4   C18  C17  118.74  3.000
 CUR  C19  C18  C17  126.17  3.000
 CUR  C20  C19  C24  118.54  3.000
 CUR  C24  C19  C18  123.26  3.000
 CUR  C20  C19  C18  118.20  3.000
 CUR  H6   C24  C23  118.62  3.000
 CUR  H6   C24  C19  120.72  3.000
 CUR  C23  C24  C19  120.66  3.000
 CUR  H7   C23  C22  119.03  3.000
 CUR  H7   C23  C24  120.31  3.000
 CUR  C22  C23  C24  120.67  3.000
 CUR  C21  C22  O4'  121.50  3.000
 CUR  O4'  C22  C23  119.13  3.000
 CUR  C21  C22  C23  119.37  3.000
 CUR  H8   O4'  C22  110.54  3.000
 CUR  C20  C21  O26  125.58  3.000
 CUR  O26  C21  C22  114.74  3.000
 CUR  C20  C21  C22  119.68  3.000
 CUR  C27  O26  C21  118.58  3.000
 CUR  H11  C27  H10  108.91  3.000
 CUR  H11  C27  H9   108.93  3.000
 CUR  H10  C27  H9   108.99  3.000
 CUR  H11  C27  O26  106.54  3.000
 CUR  H10  C27  O26  111.70  3.000
 CUR  H9   C27  O26  111.68  3.000
 CUR  H12  C20  C21  120.31  3.000
 CUR  H12  C20  C19  118.61  3.000
 CUR  C21  C20  C19  121.08  3.000
 CUR  H13  C10  C9   120.16  3.000
 CUR  H13  C10  C15  119.20  3.000
 CUR  C9   C10  C15  120.63  3.000
 CUR  C8   C9   O2   122.90  3.000
 CUR  C8   C9   C10  116.05  3.000
 CUR  O2   C9   C10  121.02  3.000
 CUR  H14  C8   C7   115.63  3.000
 CUR  H14  C8   C9   114.02  3.000
 CUR  C7   C8   C9   130.21  3.000
 CUR  H15  C7   C1   113.07  3.000
 CUR  H15  C7   C8   113.98  3.000
 CUR  C1   C7   C8   132.96  3.000
 CUR  C6   C1   C2   118.43  3.000
 CUR  C6   C1   C7   124.62  3.000
 CUR  C2   C1   C7   116.81  3.000
 CUR  H16  C2   C3   120.08  3.000
 CUR  H16  C2   C1   118.66  3.000
 CUR  C3   C2   C1   121.26  3.000
 CUR  C4   C3   O3   114.78  3.000
 CUR  C4   C3   C2   119.59  3.000
 CUR  O3   C3   C2   125.63  3.000
 CUR  C3O  O3   C3   118.57  3.000
 CUR  H19  C3O  H18  108.97  3.000
 CUR  H19  C3O  H17  108.90  3.000
 CUR  H18  C3O  H17  108.93  3.000
 CUR  H19  C3O  O3   106.58  3.000
 CUR  H18  C3O  O3   111.65  3.000
 CUR  H17  C3O  O3   111.72  3.000
 CUR  C5   C4   O4   119.29  3.000
 CUR  C5   C4   C3   119.28  3.000
 CUR  O4   C4   C3   121.43  3.000
 CUR  H20  O4   C4   110.38  3.000
 CUR  H21  C5   C6   120.20  3.000
 CUR  H21  C5   C4   118.94  3.000
 CUR  C6   C5   C4   120.87  3.000
 CUR  H22  C6   C5   118.80  3.000
 CUR  H22  C6   C1   120.64  3.000
 CUR  C5   C6   C1   120.53  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
 CUR  CONST_01  C22  C21  C20  C19     0.00   0.0  0
 CUR  CONST_02  C22  C23  C24  C19     0.00   0.0  0
 CUR  CONST_03  C21  C20  C19  C24     0.00   0.0  0
 CUR  CONST_04  C21  C22  C23  C24     0.00   0.0  0
 CUR  CONST_05  C20  C19  C24  C23     0.00   0.0  0
 CUR  CONST_06  C20  C21  C22  C23     0.00   0.0  0
 CUR  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 CUR  CONST_08  C4   C5   C6   C1      0.00   0.0  0
 CUR  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 CUR  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 CUR  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 CUR  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 CUR  CONST_13  C21  C20  C19  C18   180.00   0.0  0
 CUR  CONST_14  C23  C24  C19  C18   180.00   0.0  0
 CUR  CONST_15  O26  C21  C20  C19   180.00   0.0  0
 CUR  CONST_16  O4'  C22  C23  C24   180.00   0.0  0
 CUR  CONST_17  O26  C21  C22  C23   180.00   0.0  0
 CUR  CONST_18  C20  C21  C22  O4'   180.00   0.0  0
 CUR  CONST_19  C3   C2   C1   C7    180.00   0.0  0
 CUR  CONST_20  C5   C6   C1   C7    180.00   0.0  0
 CUR  CONST_21  O3   C3   C2   C1    180.00   0.0  0
 CUR  CONST_22  O4   C4   C3   C2    180.00   0.0  0
 CUR  CONST_23  C5   C4   C3   O3    180.00   0.0  0
 CUR  CONST_24  C6   C5   C4   O4    180.00   0.0  0
 CUR  CONST_25  H7   C23  C24  C19   180.00   0.0  0
 CUR  CONST_26  H12  C20  C19  C24   180.00   0.0  0
 CUR  CONST_27  H6   C24  C23  C22   180.00   0.0  0
 CUR  CONST_28  H21  C5   C6   C1    180.00   0.0  0
 CUR  CONST_29  H22  C6   C1   C2    180.00   0.0  0
 CUR  CONST_30  H16  C2   C3   C4    180.00   0.0  0
 CUR  Var_01    C20  C19  C18  C17   178.38  30.0  2
 CUR  Var_02    C20  C21  O26  C27    -0.33  30.0  2
 CUR  Var_03    C2   C1   C7   C8    152.79  30.0  1
 CUR  Var_04    C4   C3   O3   C3O  -178.29  30.0  2
 CUR  Var_05    C19  C18  C17  C15   179.83   0.0  2
 CUR  Var_06    C1   C7   C8   C9     -8.79   0.0  2
 CUR  Var_07    H9   C27  O26  C21   -61.14  30.0  3
 CUR  Var_08    H17  C3O  O3   C3    -61.37  30.0  3
 CUR  Var_09    C9   C10  C15  O16    -0.84   0.0  2
 CUR  Var_10    C18  C17  C15  O16    -0.78  30.0  2
 CUR  Var_11    O2   C9   C10  C15     0.90  30.0  2
 CUR  Var_12    C7   C8   C9   C10   174.14  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
 CUR  plan-1  C18  0.020
 CUR  plan-1  C19  0.020
 CUR  plan-1  C24  0.020
 CUR  plan-1  C23  0.020
 CUR  plan-1  C22  0.020
 CUR  plan-1  O4'  0.020
 CUR  plan-1  C21  0.020
 CUR  plan-1  O26  0.020
 CUR  plan-1  C20  0.020
 CUR  plan-1  H6   0.020
 CUR  plan-1  H7   0.020
 CUR  plan-1  H12  0.020
 CUR  plan-2  C7   0.020
 CUR  plan-2  C1   0.020
 CUR  plan-2  C2   0.020
 CUR  plan-2  C3   0.020
 CUR  plan-2  O3   0.020
 CUR  plan-2  C4   0.020
 CUR  plan-2  O4   0.020
 CUR  plan-2  C5   0.020
 CUR  plan-2  C6   0.020
 CUR  plan-2  H16  0.020
 CUR  plan-2  H21  0.020
 CUR  plan-2  H22  0.020
 CUR  plan-3  C10  0.020
 CUR  plan-3  C9   0.020
 CUR  plan-3  O2   0.020
 CUR  plan-3  C8   0.020
 CUR  plan-4  C9   0.020
 CUR  plan-4  C8   0.020
 CUR  plan-4  C7   0.020
 CUR  plan-4  C1   0.020
 CUR  plan-4  H14  0.020
 CUR  plan-4  H15  0.020
 CUR  plan-5  O16  0.020
 CUR  plan-5  C15  0.020
 CUR  plan-5  C17  0.020
 CUR  plan-5  C10  0.020
 CUR  plan-5  C9   0.020
 CUR  plan-5  H13  0.020
 CUR  plan-6  C15  0.020
 CUR  plan-6  C17  0.020
 CUR  plan-6  C18  0.020
 CUR  plan-6  C19  0.020
 CUR  plan-6  H3   0.020
 CUR  plan-6  H4   0.020

