# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:09:58 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)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
 8WU  8WU  (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one  ligand  49  27  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8WU
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
 8WU  C01  C  CH3   0  -0.434   7.6166   1.5402   1.3072
 8WU  O02  O  O2    0  -0.480   7.2327   0.4912   0.4374
 8WU  C03  C  CR6   0   0.299   5.9242   0.2729   0.2210
 8WU  C04  C  CR16  0  -0.356   4.8812   1.0035   0.7771
 8WU  C05  C  CR16  0  -0.329   3.5650   0.6891   0.4762
 8WU  C06  C  CR6   0   0.142   3.2643  -0.3647  -0.3850
 8WU  C07  C  C1    0  -0.235   1.9057  -0.7413  -0.7435
 8WU  C08  C  C1    0  -0.397   0.7758  -0.0994  -0.4095
 8WU  C09  C  C     0   0.357  -0.5461  -0.6071  -0.8262
 8WU  O10  O  O     0  -0.415  -0.6794  -1.7057  -1.3379
 8WU  C11  C  CR6   0  -0.166  -1.7028   0.2908  -0.5958
 8WU  C12  C  CR16  0  -0.278  -1.5524   1.6716  -0.7207
 8WU  C13  C  CR16  0  -0.404  -2.6092   2.5521  -0.5828
 8WU  C14  C  CR6   0   0.362  -3.8772   2.0496  -0.2968
 8WU  O15  O  O2    0  -0.457  -4.9665   2.8109  -0.1447
 8WU  C16  C  CH3   0  -0.439  -4.8555   4.2132  -0.3150
 8WU  C17  C  CR6   0  -0.134  -4.0720   0.6688  -0.1485
 8WU  C18  C  C1    0  -0.203  -5.3785   0.0768   0.0997
 8WU  C19  C  C1    0  -0.246  -5.4607  -1.1972   0.4763
 8WU  C20  C  CT    0   0.146  -4.2110  -2.0009   0.6997
 8WU  C21  C  CH3   0  -0.651  -3.7568  -1.8794   2.1517
 8WU  C22  C  CH3   0  -0.665  -4.4166  -3.4551   0.3119
 8WU  O23  O  O2    0  -0.467  -3.1652  -1.5178  -0.1678
 8WU  C24  C  CR6   0   0.374  -2.9857  -0.1978  -0.2954
 8WU  C25  C  CR16  0  -0.401   4.3219  -1.1012  -0.9344
 8WU  C26  C  CR6   0   0.297   5.6373  -0.7942  -0.6482
 8WU  O27  O  OH1   0  -0.630   6.6199  -1.5265  -1.2080
 8WU  H1   H  HCH3  0   0.235   7.2631   2.5098   0.9496
 8WU  H2   H  HCH3  0   0.235   7.2462   1.3773   2.3218
 8WU  H3   H  HCH3  0   0.266   8.7030   1.5447   1.3232
 8WU  H4   H  HCR6  0   0.289   5.0815   1.8264   1.4499
 8WU  H5   H  HCR6  0   0.258   2.7785   1.2780   0.9287
 8WU  H6   H  H     0   0.261   1.8183  -1.6330  -1.3579
 8WU  H7   H  H     0   0.269   0.8038   0.8045   0.1857
 8WU  H8   H  HCR6  0   0.271  -0.5789   2.0817  -0.9565
 8WU  H9   H  HCR6  0   0.285  -2.4314   3.6112  -0.7010
 8WU  H10  H  HCH3  0   0.235  -4.1810   4.6578   0.4199
 8WU  H11  H  HCH3  0   0.235  -4.5114   4.4731  -1.3183
 8WU  H12  H  HCH3  0   0.264  -5.8529   4.6182  -0.1672
 8WU  H13  H  H     0   0.258  -6.2703   0.6723  -0.0404
 8WU  H14  H  H     0   0.262  -6.4153  -1.6732   0.6642
 8WU  H15  H  HCH3  0   0.241  -4.5429  -2.2394   2.8164
 8WU  H16  H  HCH3  0   0.239  -2.8611  -2.4759   2.3345
 8WU  H17  H  HCH3  0   0.238  -3.5473  -0.8420   2.4178
 8WU  H18  H  HCH3  0   0.243  -4.7340  -3.5479  -0.7272
 8WU  H19  H  HCH3  0   0.244  -3.5011  -4.0313   0.4496
 8WU  H20  H  HCH3  0   0.236  -5.1896  -3.8971   0.9404
 8WU  H21  H  HCR6  0   0.268   4.1137  -1.9291  -1.6026
 8WU  H22  H  HOH1  0   0.474   7.4834  -1.2105  -0.9152

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
 8WU  C16  O15  single    1.417  0.020  1.417
 8WU  O15  C14  single    1.338  0.020  1.338
 8WU  C13  C14  aromatic  1.394  0.020  1.394
 8WU  C13  C12  aromatic  1.382  0.020  1.382
 8WU  C14  C17  aromatic  1.402  0.020  1.402
 8WU  C12  C11  aromatic  1.395  0.020  1.395
 8WU  C17  C18  single    1.456  0.020  1.456
 8WU  C17  C24  aromatic  1.397  0.020  1.397
 8WU  C18  C19  double    1.331  0.020  1.331
 8WU  C11  C24  aromatic  1.405  0.020  1.405
 8WU  C11  C09  single    1.482  0.020  1.482
 8WU  C24  O23  single    1.338  0.020  1.338
 8WU  C19  C20  single    1.502  0.020  1.502
 8WU  O10  C09  double    1.219  0.020  1.219
 8WU  C21  C20  single    1.526  0.020  1.526
 8WU  C09  C08  single    1.476  0.020  1.476
 8WU  C20  O23  single    1.442  0.020  1.442
 8WU  C20  C22  single    1.519  0.020  1.519
 8WU  C08  C07  double    1.342  0.020  1.342
 8WU  C07  C06  single    1.455  0.020  1.455
 8WU  C05  C06  aromatic  1.394  0.020  1.394
 8WU  C05  C04  aromatic  1.386  0.020  1.386
 8WU  C06  C25  aromatic  1.401  0.020  1.401
 8WU  C25  C26  aromatic  1.381  0.020  1.381
 8WU  C04  C03  aromatic  1.390  0.020  1.390
 8WU  C03  C26  aromatic  1.406  0.020  1.406
 8WU  C03  O02  single    1.344  0.020  1.344
 8WU  C26  O27  single    1.347  0.020  1.347
 8WU  C01  O02  single    1.416  0.020  1.416
 8WU  C01  H1   single    0.970  0.020  1.090
 8WU  C01  H2   single    0.970  0.020  1.090
 8WU  C01  H3   single    0.970  0.020  1.090
 8WU  C04  H4   single    0.930  0.020  1.080
 8WU  C05  H5   single    0.930  0.020  1.080
 8WU  C07  H6   single    0.930  0.020  1.080
 8WU  C08  H7   single    0.930  0.020  1.080
 8WU  C12  H8   single    0.930  0.020  1.080
 8WU  C13  H9   single    0.930  0.020  1.080
 8WU  C16  H10  single    0.970  0.020  1.090
 8WU  C16  H11  single    0.970  0.020  1.090
 8WU  C16  H12  single    0.970  0.020  1.090
 8WU  C18  H13  single    0.930  0.020  1.080
 8WU  C19  H14  single    0.930  0.020  1.080
 8WU  C21  H15  single    0.970  0.020  1.090
 8WU  C21  H16  single    0.970  0.020  1.090
 8WU  C21  H17  single    0.970  0.020  1.090
 8WU  C22  H18  single    0.970  0.020  1.090
 8WU  C22  H19  single    0.970  0.020  1.090
 8WU  C22  H20  single    0.970  0.020  1.090
 8WU  C25  H21  single    0.930  0.020  1.080
 8WU  O27  H22  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
 8WU  H3   C01  H2   109.03  3.000
 8WU  H3   C01  H1   108.95  3.000
 8WU  H2   C01  H1   109.07  3.000
 8WU  H3   C01  O02  106.45  3.000
 8WU  H2   C01  O02  111.60  3.000
 8WU  H1   C01  O02  111.65  3.000
 8WU  C03  O02  C01  118.89  3.000
 8WU  C26  C03  C04  119.56  3.000
 8WU  C26  C03  O02  114.92  3.000
 8WU  C04  C03  O02  125.52  3.000
 8WU  H4   C04  C05  118.91  3.000
 8WU  H4   C04  C03  120.66  3.000
 8WU  C05  C04  C03  120.44  3.000
 8WU  H5   C05  C06  120.87  3.000
 8WU  H5   C05  C04  118.43  3.000
 8WU  C06  C05  C04  120.69  3.000
 8WU  C25  C06  C07  118.18  3.000
 8WU  C25  C06  C05  118.48  3.000
 8WU  C07  C06  C05  123.33  3.000
 8WU  H6   C07  C08  117.76  3.000
 8WU  H6   C07  C06  115.27  3.000
 8WU  C08  C07  C06  126.96  3.000
 8WU  H7   C08  C09  117.74  3.000
 8WU  H7   C08  C07  120.97  3.000
 8WU  C09  C08  C07  121.29  3.000
 8WU  C11  C09  O10  121.72  3.000
 8WU  O10  C09  C08  121.76  3.000
 8WU  C11  C09  C08  116.53  3.000
 8WU  C24  C11  C12  117.51  3.000
 8WU  C24  C11  C09  122.34  3.000
 8WU  C12  C11  C09  120.11  3.000
 8WU  H8   C12  C13  117.90  3.000
 8WU  H8   C12  C11  119.45  3.000
 8WU  C13  C12  C11  122.63  3.000
 8WU  H9   C13  C14  121.71  3.000
 8WU  H9   C13  C12  119.19  3.000
 8WU  C14  C13  C12  119.10  3.000
 8WU  C17  C14  O15  115.80  3.000
 8WU  C17  C14  C13  120.21  3.000
 8WU  O15  C14  C13  123.99  3.000
 8WU  C16  O15  C14  119.06  3.000
 8WU  H12  C16  H11  108.99  3.000
 8WU  H12  C16  H10  108.88  3.000
 8WU  H11  C16  H10  109.08  3.000
 8WU  H12  C16  O15  106.30  3.000
 8WU  H11  C16  O15  111.76  3.000
 8WU  H10  C16  O15  111.74  3.000
 8WU  C24  C17  C18  117.61  3.000
 8WU  C24  C17  C14  119.44  3.000
 8WU  C18  C17  C14  122.90  3.000
 8WU  H13  C18  C19  120.85  3.000
 8WU  H13  C18  C17  119.61  3.000
 8WU  C19  C18  C17  119.53  3.000
 8WU  H14  C19  C20  118.17  3.000
 8WU  H14  C19  C18  121.61  3.000
 8WU  C20  C19  C18  120.18  3.000
 8WU  O23  C20  C22  105.38  3.000
 8WU  C22  C20  C21  111.06  3.000
 8WU  O23  C20  C21  109.26  3.000
 8WU  C22  C20  C19  111.20  3.000
 8WU  O23  C20  C19  109.55  3.000
 8WU  C21  C20  C19  110.27  3.000
 8WU  H17  C21  H16  108.73  3.000
 8WU  H17  C21  H15  107.67  3.000
 8WU  H16  C21  H15  108.00  3.000
 8WU  H17  C21  C20  111.39  3.000
 8WU  H16  C21  C20  111.10  3.000
 8WU  H15  C21  C20  109.82  3.000
 8WU  H20  C22  H19  107.96  3.000
 8WU  H20  C22  H18  107.98  3.000
 8WU  H19  C22  H18  108.64  3.000
 8WU  H20  C22  C20  109.69  3.000
 8WU  H19  C22  C20  111.10  3.000
 8WU  H18  C22  C20  111.35  3.000
 8WU  C24  O23  C20  119.01  3.000
 8WU  O23  C24  C17  119.83  3.000
 8WU  O23  C24  C11  119.06  3.000
 8WU  C17  C24  C11  121.10  3.000
 8WU  H21  C25  C26  118.72  3.000
 8WU  H21  C25  C06  119.88  3.000
 8WU  C26  C25  C06  121.40  3.000
 8WU  O27  C26  C25  119.20  3.000
 8WU  O27  C26  C03  121.37  3.000
 8WU  C25  C26  C03  119.43  3.000
 8WU  H22  O27  C26  110.40  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
 8WU  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 8WU  CONST_02  C06  C25  C26  C03     0.00   0.0  0
 8WU  CONST_03  C25  C06  C05  C04     0.00   0.0  0
 8WU  CONST_04  C25  C26  C03  C04     0.00   0.0  0
 8WU  CONST_05  C26  C25  C06  C05     0.00   0.0  0
 8WU  CONST_06  C26  C03  C04  C05     0.00   0.0  0
 8WU  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 8WU  CONST_08  C14  C17  C24  C11     0.00   0.0  0
 8WU  CONST_09  C17  C14  C13  C12     0.00   0.0  0
 8WU  CONST_10  C17  C24  C11  C12     0.00   0.0  0
 8WU  CONST_11  C24  C17  C14  C13     0.00   0.0  0
 8WU  CONST_12  C24  C11  C12  C13     0.00   0.0  0
 8WU  CONST_13  C05  C04  C03  O02   180.00   0.0  0
 8WU  CONST_14  C25  C26  C03  O02   180.00   0.0  0
 8WU  CONST_15  C07  C06  C05  C04   180.00   0.0  0
 8WU  CONST_16  O27  C26  C03  C04   180.00   0.0  0
 8WU  CONST_17  O27  C26  C25  C06   180.00   0.0  0
 8WU  CONST_18  C26  C25  C06  C07   180.00   0.0  0
 8WU  CONST_19  C13  C12  C11  C09   180.00   0.0  0
 8WU  CONST_20  C17  C24  C11  C09   180.00   0.0  0
 8WU  CONST_21  O23  C24  C11  C09     0.00   0.0  0
 8WU  CONST_22  O15  C14  C13  C12   180.00   0.0  0
 8WU  CONST_23  C18  C17  C14  O15     0.00   0.0  0
 8WU  CONST_24  C24  C17  C14  O15   180.00   0.0  0
 8WU  CONST_25  H5   C05  C04  C03   180.00   0.0  0
 8WU  CONST_26  H21  C25  C26  C03   180.00   0.0  0
 8WU  CONST_27  H4   C04  C05  C06   180.00   0.0  0
 8WU  CONST_28  H9   C13  C12  C11   180.00   0.0  0
 8WU  CONST_29  H8   C12  C13  C14   180.00   0.0  0
 8WU  Var_01    C19  C18  C17  C14  -167.50  30.0  1
 8WU  Var_02    C20  C19  C18  C17     2.57  30.0  1
 8WU  Var_03    O23  C20  C19  C18   -30.24  30.0  1
 8WU  Var_04    C04  C03  O02  C01     0.47  30.0  2
 8WU  Var_05    C08  C07  C06  C05     5.73  30.0  3
 8WU  Var_06    C12  C11  C09  C08    34.75  30.0  2
 8WU  Var_07    C17  C14  O15  C16  -178.34  30.0  2
 8WU  Var_08    H15  C21  C20  C19    59.37  30.0  3
 8WU  Var_09    H18  C22  C20  C19    57.24  30.0  3
 8WU  Var_10    C09  C08  C07  C06  -179.03   0.0  2
 8WU  Var_11    C11  C09  C08  C07  -170.30  30.0  3
 8WU  Var_12    H1   C01  O02  C03   -60.41  30.0  3
 8WU  Var_13    H10  C16  O15  C14   -62.52  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
 8WU  plan-1  O02  0.020
 8WU  plan-1  C03  0.020
 8WU  plan-1  C04  0.020
 8WU  plan-1  C05  0.020
 8WU  plan-1  C06  0.020
 8WU  plan-1  C07  0.020
 8WU  plan-1  C25  0.020
 8WU  plan-1  C26  0.020
 8WU  plan-1  O27  0.020
 8WU  plan-1  H4   0.020
 8WU  plan-1  H5   0.020
 8WU  plan-1  H21  0.020
 8WU  plan-2  C09  0.020
 8WU  plan-2  C11  0.020
 8WU  plan-2  C12  0.020
 8WU  plan-2  C13  0.020
 8WU  plan-2  C14  0.020
 8WU  plan-2  O15  0.020
 8WU  plan-2  C17  0.020
 8WU  plan-2  C18  0.020
 8WU  plan-2  O23  0.020
 8WU  plan-2  C24  0.020
 8WU  plan-2  H8   0.020
 8WU  plan-2  H9   0.020
 8WU  plan-3  C08  0.020
 8WU  plan-3  C09  0.020
 8WU  plan-3  O10  0.020
 8WU  plan-3  C11  0.020
 8WU  plan-4  C06  0.020
 8WU  plan-4  C07  0.020
 8WU  plan-4  C08  0.020
 8WU  plan-4  C09  0.020
 8WU  plan-4  H6   0.020
 8WU  plan-4  H7   0.020

