# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:55:35 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)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)cc1
#
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
 8X0  8X0  (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one  ligand  48  26  .  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_8X0
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
 8X0  C1   C  CH3   0  -0.440   7.9973   1.2047   1.1469
 8X0  O2   O  O2    0  -0.462   7.5748   0.0813   0.3952
 8X0  C3   C  CR6   0   0.386   6.2671  -0.0817   0.1546
 8X0  C4   C  CR16  0  -0.332   5.9090  -1.1971  -0.6069
 8X0  C5   C  CR16  0  -0.286   4.5831  -1.4326  -0.9034
 8X0  C6   C  CR6   0   0.125   3.5671  -0.5776  -0.4569
 8X0  C7   C  C1    0  -0.230   2.1914  -0.8800  -0.8114
 8X0  C8   C  C1    0  -0.399   1.0942  -0.1788  -0.4848
 8X0  C9   C  C     0   0.357  -0.2487  -0.6203  -0.9065
 8X0  O10  O  O     0  -0.416  -0.4285  -1.6922  -1.4597
 8X0  C11  C  CR6   0  -0.164  -1.3708   0.3081  -0.6271
 8X0  C12  C  CR16  0  -0.278  -1.1747   1.6868  -0.6985
 8X0  C13  C  CR16  0  -0.404  -2.1987   2.5964  -0.5103
 8X0  C14  C  CR6   0   0.362  -3.4795   2.1259  -0.2267
 8X0  O15  O  O2    0  -0.457  -4.5403   2.9164  -0.0291
 8X0  C16  C  CH3   0  -0.439  -4.3871   4.3192  -0.1570
 8X0  C17  C  CR66  0  -0.134  -3.7200   0.7476  -0.1328
 8X0  C18  C  CR16  0  -0.204  -5.0436   0.1903   0.1052
 8X0  C19  C  CR16  0  -0.246  -5.1672  -1.0957   0.4255
 8X0  C20  C  CR6   0   0.146  -3.9447  -1.9519   0.5972
 8X0  C21  C  CH3   0  -0.664  -4.2053  -3.3786   0.1447
 8X0  C22  C  CH3   0  -0.651  -3.4715  -1.9157   2.0478
 8X0  O23  O  O     0  -0.467  -2.8908  -1.4660  -0.2589
 8X0  C24  C  CR66  0   0.374  -2.6664  -0.1488  -0.3307
 8X0  C25  C  CR16  0  -0.300   3.9438   0.5300   0.3068
 8X0  C26  C  CR16  0  -0.360   5.2689   0.7828   0.6125
 8X0  H1   H  HCH3  0   0.233   7.7165   2.1442   0.6649
 8X0  H2   H  HCH3  0   0.233   7.5927   1.1908   2.1618
 8X0  H3   H  HCH3  0   0.264   9.0813   1.1482   1.2001
 8X0  H4   H  HCR6  0   0.269   6.6786  -1.8708  -0.9620
 8X0  H5   H  HCR6  0   0.262   4.3235  -2.3015  -1.4965
 8X0  H6   H  H     0   0.260   2.0571  -1.7748  -1.4128
 8X0  H7   H  H     0   0.266   1.1656   0.7195   0.1150
 8X0  H8   H  HCR6  0   0.270  -0.1912   2.0730  -0.9327
 8X0  H9   H  HCR6  0   0.285  -1.9867   3.6528  -0.5911
 8X0  H10  H  HCH3  0   0.235  -3.6878   4.7194   0.5801
 8X0  H11  H  HCH3  0   0.235  -4.0513   4.5999  -1.1575
 8X0  H12  H  HCH3  0   0.264  -5.3686   4.7504   0.0204
 8X0  H13  H  HCR6  0   0.258  -5.9151   0.8223   0.0025
 8X0  H14  H  HCR6  0   0.262  -6.1362  -1.5457   0.6033
 8X0  H15  H  HCH3  0   0.243  -4.5386  -3.4113  -0.8930
 8X0  H16  H  HCH3  0   0.244  -3.3079  -3.9901   0.2425
 8X0  H17  H  HCH3  0   0.235  -4.9844  -3.8235   0.7633
 8X0  H18  H  HCH3  0   0.241  -4.2626  -2.2815   2.7034
 8X0  H19  H  HCH3  0   0.239  -2.5953  -2.5511   2.1896
 8X0  H20  H  HCH3  0   0.239  -3.2234  -0.9004   2.3618
 8X0  H21  H  HCR6  0   0.261   3.1961   1.2196   0.6771
 8X0  H22  H  HCR6  0   0.286   5.5094   1.6556   1.2037

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
 8X0  C16  O15  single    1.417  0.020  1.417
 8X0  O15  C14  single    1.338  0.020  1.338
 8X0  C13  C14  aromatic  1.394  0.020  1.394
 8X0  C13  C12  aromatic  1.382  0.020  1.382
 8X0  C14  C17  aromatic  1.402  0.020  1.402
 8X0  C12  C11  aromatic  1.394  0.020  1.394
 8X0  C17  C18  single    1.456  0.020  1.456
 8X0  C17  C24  aromatic  1.397  0.020  1.397
 8X0  C18  C19  double    1.331  0.020  1.331
 8X0  C11  C24  aromatic  1.405  0.020  1.405
 8X0  C11  C9   single    1.483  0.020  1.483
 8X0  C24  O23  single    1.338  0.020  1.338
 8X0  C19  C20  single    1.502  0.020  1.502
 8X0  O10  C9   double    1.220  0.020  1.220
 8X0  C9   C8   single    1.475  0.020  1.475
 8X0  C22  C20  single    1.526  0.020  1.526
 8X0  C20  O23  single    1.442  0.020  1.442
 8X0  C20  C21  single    1.519  0.020  1.519
 8X0  C7   C8   double    1.343  0.020  1.343
 8X0  C7   C6   single    1.452  0.020  1.452
 8X0  C25  C6   aromatic  1.397  0.020  1.397
 8X0  C25  C26  aromatic  1.383  0.020  1.383
 8X0  C6   C5   aromatic  1.401  0.020  1.401
 8X0  C26  C3   aromatic  1.398  0.020  1.398
 8X0  C5   C4   aromatic  1.379  0.020  1.379
 8X0  C3   C4   aromatic  1.397  0.020  1.397
 8X0  C3   O2   single    1.340  0.020  1.340
 8X0  O2   C1   single    1.416  0.020  1.416
 8X0  C1   H1   single    0.970  0.020  1.090
 8X0  C1   H2   single    0.970  0.020  1.090
 8X0  C1   H3   single    0.970  0.020  1.090
 8X0  C4   H4   single    0.930  0.020  1.080
 8X0  C5   H5   single    0.930  0.020  1.080
 8X0  C7   H6   single    0.930  0.020  1.080
 8X0  C8   H7   single    0.930  0.020  1.080
 8X0  C12  H8   single    0.930  0.020  1.080
 8X0  C13  H9   single    0.930  0.020  1.080
 8X0  C16  H10  single    0.970  0.020  1.090
 8X0  C16  H11  single    0.970  0.020  1.090
 8X0  C16  H12  single    0.970  0.020  1.090
 8X0  C18  H13  single    0.930  0.020  1.080
 8X0  C19  H14  single    0.930  0.020  1.080
 8X0  C21  H15  single    0.970  0.020  1.090
 8X0  C21  H16  single    0.970  0.020  1.090
 8X0  C21  H17  single    0.970  0.020  1.090
 8X0  C22  H18  single    0.970  0.020  1.090
 8X0  C22  H19  single    0.970  0.020  1.090
 8X0  C22  H20  single    0.970  0.020  1.090
 8X0  C25  H21  single    0.930  0.020  1.080
 8X0  C26  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
 8X0  H3   C1   H2   108.85  3.000
 8X0  H3   C1   H1   108.83  3.000
 8X0  H2   C1   H1   109.00  3.000
 8X0  H3   C1   O2   106.40  3.000
 8X0  H2   C1   O2   111.87  3.000
 8X0  H1   C1   O2   111.80  3.000
 8X0  C3   O2   C1   118.88  3.000
 8X0  C26  C3   C4   119.29  3.000
 8X0  C4   C3   O2   116.44  3.000
 8X0  C26  C3   O2   124.27  3.000
 8X0  H4   C4   C5   120.45  3.000
 8X0  H4   C4   C3   119.55  3.000
 8X0  C5   C4   C3   120.00  3.000
 8X0  H5   C5   C6   119.35  3.000
 8X0  H5   C5   C4   119.01  3.000
 8X0  C6   C5   C4   121.64  3.000
 8X0  C25  C6   C7   123.63  3.000
 8X0  C25  C6   C5   117.55  3.000
 8X0  C7   C6   C5   118.82  3.000
 8X0  H6   C7   C8   117.64  3.000
 8X0  H6   C7   C6   115.07  3.000
 8X0  C8   C7   C6   127.30  3.000
 8X0  H7   C8   C9   117.83  3.000
 8X0  H7   C8   C7   120.96  3.000
 8X0  C9   C8   C7   121.21  3.000
 8X0  C11  C9   O10  121.61  3.000
 8X0  O10  C9   C8   121.80  3.000
 8X0  C11  C9   C8   116.59  3.000
 8X0  C24  C11  C12  117.51  3.000
 8X0  C24  C11  C9   122.26  3.000
 8X0  C12  C11  C9   120.19  3.000
 8X0  H8   C12  C13  117.89  3.000
 8X0  H8   C12  C11  119.45  3.000
 8X0  C13  C12  C11  122.64  3.000
 8X0  H9   C13  C14  121.71  3.000
 8X0  H9   C13  C12  119.19  3.000
 8X0  C14  C13  C12  119.10  3.000
 8X0  C17  C14  O15  115.78  3.000
 8X0  C17  C14  C13  120.20  3.000
 8X0  O15  C14  C13  124.02  3.000
 8X0  C16  O15  C14  119.08  3.000
 8X0  H12  C16  H11  108.98  3.000
 8X0  H12  C16  H10  108.83  3.000
 8X0  H11  C16  H10  109.10  3.000
 8X0  H12  C16  O15  106.29  3.000
 8X0  H11  C16  O15  111.74  3.000
 8X0  H10  C16  O15  111.78  3.000
 8X0  C24  C17  C18  117.58  3.000
 8X0  C24  C17  C14  119.46  3.000
 8X0  C18  C17  C14  122.90  3.000
 8X0  H13  C18  C19  120.84  3.000
 8X0  H13  C18  C17  119.57  3.000
 8X0  C19  C18  C17  119.58  3.000
 8X0  H14  C19  C20  118.19  3.000
 8X0  H14  C19  C18  121.60  3.000
 8X0  C20  C19  C18  120.17  3.000
 8X0  O23  C20  C22  109.24  3.000
 8X0  O23  C20  C21  105.36  3.000
 8X0  C22  C20  C21  111.01  3.000
 8X0  C21  C20  C19  111.20  3.000
 8X0  O23  C20  C19  109.56  3.000
 8X0  C22  C20  C19  110.33  3.000
 8X0  H17  C21  H16  107.97  3.000
 8X0  H17  C21  H15  108.03  3.000
 8X0  H16  C21  H15  108.67  3.000
 8X0  H17  C21  C20  109.68  3.000
 8X0  H16  C21  C20  111.02  3.000
 8X0  H15  C21  C20  111.35  3.000
 8X0  H20  C22  H19  108.77  3.000
 8X0  H20  C22  H18  107.69  3.000
 8X0  H19  C22  H18  107.99  3.000
 8X0  H20  C22  C20  111.47  3.000
 8X0  H19  C22  C20  111.01  3.000
 8X0  H18  C22  C20  109.78  3.000
 8X0  C24  O23  C20  119.08  3.000
 8X0  O23  C24  C17  119.83  3.000
 8X0  O23  C24  C11  119.07  3.000
 8X0  C17  C24  C11  121.09  3.000
 8X0  H21  C25  C26  118.01  3.000
 8X0  H21  C25  C6   120.39  3.000
 8X0  C26  C25  C6   121.60  3.000
 8X0  H22  C26  C25  118.79  3.000
 8X0  H22  C26  C3   121.30  3.000
 8X0  C25  C26  C3   119.92  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
 8X0  CONST_01  C6   C25  C26  C3      0.00   0.0  0
 8X0  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 8X0  CONST_03  C25  C6   C5   C4      0.00   0.0  0
 8X0  CONST_04  C25  C26  C3   C4      0.00   0.0  0
 8X0  CONST_05  C26  C25  C6   C5      0.00   0.0  0
 8X0  CONST_06  C26  C3   C4   C5      0.00   0.0  0
 8X0  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 8X0  CONST_08  C14  C17  C24  C11     0.00   0.0  0
 8X0  CONST_09  C17  C14  C13  C12     0.00   0.0  0
 8X0  CONST_10  C17  C24  C11  C12     0.00   0.0  0
 8X0  CONST_11  C24  C17  C14  C13     0.00   0.0  0
 8X0  CONST_12  C24  C11  C12  C13     0.00   0.0  0
 8X0  CONST_13  C25  C26  C3   O2    180.00   0.0  0
 8X0  CONST_14  C5   C4   C3   O2    180.00   0.0  0
 8X0  CONST_15  C7   C6   C5   C4    180.00   0.0  0
 8X0  CONST_16  C26  C25  C6   C7    180.00   0.0  0
 8X0  CONST_17  C13  C12  C11  C9    180.00   0.0  0
 8X0  CONST_18  C17  C24  C11  C9    180.00   0.0  0
 8X0  CONST_19  O23  C24  C11  C9      0.00   0.0  0
 8X0  CONST_20  O15  C14  C13  C12   180.00   0.0  0
 8X0  CONST_21  C18  C17  C14  O15     0.00   0.0  0
 8X0  CONST_22  C24  C17  C14  O15   180.00   0.0  0
 8X0  CONST_23  H21  C25  C26  C3    180.00   0.0  0
 8X0  CONST_24  H5   C5   C4   C3    180.00   0.0  0
 8X0  CONST_25  H22  C26  C3   C4    180.00   0.0  0
 8X0  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 8X0  CONST_27  H9   C13  C12  C11   180.00   0.0  0
 8X0  CONST_28  H8   C12  C13  C14   180.00   0.0  0
 8X0  Var_01    C19  C18  C17  C14  -167.75  30.0  1
 8X0  Var_02    C20  C19  C18  C17     2.59  30.0  1
 8X0  Var_03    O23  C20  C19  C18   -30.14  30.0  1
 8X0  Var_04    C26  C3   O2   C1     -0.80  30.0  2
 8X0  Var_05    C8   C7   C6   C5   -179.57  30.0  2
 8X0  Var_06    C12  C11  C9   C8     34.83  30.0  1
 8X0  Var_07    C17  C14  O15  C16  -177.67  30.0  2
 8X0  Var_08    H18  C22  C20  C19    59.49  30.0  3
 8X0  Var_09    H15  C21  C20  C19    57.07  30.0  3
 8X0  Var_10    C9   C8   C7   C6   -179.28   0.0  2
 8X0  Var_11    C11  C9   C8   C7   -173.14  30.0  1
 8X0  Var_12    H1   C1   O2   C3    -60.13  30.0  3
 8X0  Var_13    H10  C16  O15  C14   -62.72  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
 8X0  plan-1  O2   0.020
 8X0  plan-1  C3   0.020
 8X0  plan-1  C4   0.020
 8X0  plan-1  C5   0.020
 8X0  plan-1  C6   0.020
 8X0  plan-1  C7   0.020
 8X0  plan-1  C25  0.020
 8X0  plan-1  C26  0.020
 8X0  plan-1  H4   0.020
 8X0  plan-1  H5   0.020
 8X0  plan-1  H21  0.020
 8X0  plan-1  H22  0.020
 8X0  plan-2  C9   0.020
 8X0  plan-2  C11  0.020
 8X0  plan-2  C12  0.020
 8X0  plan-2  C13  0.020
 8X0  plan-2  C14  0.020
 8X0  plan-2  O15  0.020
 8X0  plan-2  C17  0.020
 8X0  plan-2  C18  0.020
 8X0  plan-2  O23  0.020
 8X0  plan-2  C24  0.020
 8X0  plan-2  H8   0.020
 8X0  plan-2  H9   0.020
 8X0  plan-3  C8   0.020
 8X0  plan-3  C9   0.020
 8X0  plan-3  O10  0.020
 8X0  plan-3  C11  0.020
 8X0  plan-4  C6   0.020
 8X0  plan-4  C7   0.020
 8X0  plan-4  C8   0.020
 8X0  plan-4  C9   0.020
 8X0  plan-4  H6   0.020
 8X0  plan-4  H7   0.020

