# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:08:29 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc24
#
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
 89U  89U  10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one  ligand  41  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_89U
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
 89U  C01  C  CR16  0  -0.257   5.0335   1.9215  -0.2194
 89U  C02  C  CR16  0  -0.231   4.0819   2.7698   0.3417
 89U  C03  C  CR16  0  -0.327   2.7856   2.3341   0.5458
 89U  C04  C  CR66  0   0.124   2.4066   1.0329   0.2066
 89U  C05  C  CR66  0  -0.090   3.3773   0.1739  -0.3276
 89U  C06  C  CR16  0  -0.267   4.6777   0.6298  -0.5528
 89U  C07  C  CR6   0   0.063   1.0205   0.5492   0.3404
 89U  C08  C  CR66  0   0.062   0.8673  -0.9005   0.5329
 89U  C09  C  CR66  0  -0.087   1.8296  -1.7701   0.0039
 89U  C10  C  CR6   0   0.321   3.0457  -1.2321  -0.6382
 89U  C11  C  CR16  0  -0.303  -0.1885  -1.4440   1.2684
 89U  C12  C  CR16  0  -0.229  -0.3116  -2.8125   1.4198
 89U  C13  C  CR16  0  -0.255   0.6143  -3.6747   0.8372
 89U  C14  C  CR16  0  -0.269   1.6843  -3.1521   0.1381
 89U  O15  O  O     0  -0.397   3.7791  -1.9316  -1.3136
 89U  C16  C  C1    0  -0.315  -0.0019   1.4171   0.2000
 89U  C17  C  CR6   0   0.054  -1.4344   1.1520   0.0588
 89U  C18  C  CR16  0  -0.313  -2.3482   2.0114   0.6543
 89U  C19  C  CR16  0  -0.372  -3.7172   1.8001   0.5240
 89U  C20  C  CR6   0   0.316  -4.1976   0.7418  -0.2320
 89U  C21  C  CR6   0   0.299  -3.2786  -0.1111  -0.8759
 89U  C22  C  CR16  0  -0.414  -1.9237   0.0995  -0.7263
 89U  O23  O  OH1   0  -0.626  -3.7988  -1.1024  -1.6269
 89U  O24  O  O2    0  -0.460  -5.4941   0.4526  -0.4287
 89U  C25  C  CH3   0  -0.438  -6.4633   1.2738   0.1923
 89U  H1   H  HCR6  0   0.265   6.0457   2.2668  -0.3809
 89U  H2   H  HCR6  0   0.269   4.3559   3.7763   0.6290
 89U  H3   H  HCR6  0   0.262   2.0695   3.0090   0.9958
 89U  H4   H  HCR6  0   0.265   5.4116  -0.0419  -0.9781
 89U  H6   H  HCR6  0   0.270  -0.9107  -0.7918   1.7387
 89U  H7   H  HCR6  0   0.267  -1.1324  -3.2132   2.0000
 89U  H8   H  HCR6  0   0.265   0.5086  -4.7452   0.9516
 89U  H9   H  HCR6  0   0.264   2.4302  -3.8103  -0.2874
 89U  H10  H  H     0   0.269   0.2522   2.4697   0.1271
 89U  H12  H  HCR6  0   0.256  -1.9992   2.8520   1.2409
 89U  H13  H  HCR6  0   0.284  -4.3978   2.4803   1.0177
 89U  H14  H  HCR6  0   0.277  -1.2310  -0.5533  -1.2444
 89U  H15  H  HOH1  0   0.475  -3.0912  -1.6226  -2.0234
 89U  H16  H  HCH3  0   0.230  -6.3697   1.2608   1.2813
 89U  H17  H  HCH3  0   0.230  -6.4037   2.3086  -0.1545
 89U  H18  H  HCH3  0   0.261  -7.4334   0.8674  -0.0820

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
 89U  O23  C21  single    1.348  0.020  1.348
 89U  O24  C25  single    1.414  0.020  1.414
 89U  O24  C20  single    1.343  0.020  1.343
 89U  C21  C20  aromatic  1.409  0.020  1.409
 89U  C21  C22  aromatic  1.379  0.020  1.379
 89U  C20  C19  aromatic  1.386  0.020  1.386
 89U  C22  C17  aromatic  1.401  0.020  1.401
 89U  C19  C18  aromatic  1.391  0.020  1.391
 89U  C17  C18  aromatic  1.389  0.020  1.389
 89U  C17  C16  single    1.464  0.020  1.464
 89U  C12  C11  aromatic  1.382  0.020  1.382
 89U  C12  C13  aromatic  1.393  0.020  1.393
 89U  C11  C08  aromatic  1.397  0.020  1.397
 89U  C16  C07  double    1.348  0.020  1.348
 89U  C13  C14  aromatic  1.381  0.020  1.381
 89U  C08  C07  single    1.470  0.020  1.470
 89U  C08  C09  aromatic  1.401  0.020  1.401
 89U  C07  C04  single    1.474  0.020  1.474
 89U  C14  C09  aromatic  1.396  0.020  1.396
 89U  C09  C10  single    1.477  0.020  1.477
 89U  C03  C04  aromatic  1.397  0.020  1.397
 89U  C03  C02  aromatic  1.383  0.020  1.383
 89U  C04  C05  aromatic  1.402  0.020  1.402
 89U  C02  C01  aromatic  1.393  0.020  1.393
 89U  C10  C05  single    1.478  0.020  1.478
 89U  C10  O15  double    1.218  0.020  1.218
 89U  C05  C06  aromatic  1.396  0.020  1.396
 89U  C01  C06  aromatic  1.381  0.020  1.381
 89U  C01  H1   single    0.930  0.020  1.080
 89U  C02  H2   single    0.930  0.020  1.080
 89U  C03  H3   single    0.930  0.020  1.080
 89U  C06  H4   single    0.930  0.020  1.080
 89U  C11  H6   single    0.930  0.020  1.080
 89U  C12  H7   single    0.930  0.020  1.080
 89U  C13  H8   single    0.930  0.020  1.080
 89U  C14  H9   single    0.930  0.020  1.080
 89U  C16  H10  single    0.930  0.020  1.080
 89U  C18  H12  single    0.930  0.020  1.080
 89U  C19  H13  single    0.930  0.020  1.080
 89U  C22  H14  single    0.930  0.020  1.080
 89U  O23  H15  single    0.850  0.020  0.980
 89U  C25  H16  single    0.970  0.020  1.090
 89U  C25  H17  single    0.970  0.020  1.090
 89U  C25  H18  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
 89U  H1   C01  C06  120.25  3.000
 89U  H1   C01  C02  120.33  3.000
 89U  C06  C01  C02  119.41  3.000
 89U  H2   C02  C03  119.42  3.000
 89U  H2   C02  C01  120.04  3.000
 89U  C03  C02  C01  120.53  3.000
 89U  H3   C03  C04  120.15  3.000
 89U  H3   C03  C02  119.04  3.000
 89U  C04  C03  C02  120.79  3.000
 89U  C07  C04  C05  118.99  3.000
 89U  C05  C04  C03  118.38  3.000
 89U  C07  C04  C03  122.59  3.000
 89U  C10  C05  C06  119.06  3.000
 89U  C06  C05  C04  120.42  3.000
 89U  C10  C05  C04  120.51  3.000
 89U  H4   C06  C05  119.50  3.000
 89U  H4   C06  C01  120.06  3.000
 89U  C05  C06  C01  120.43  3.000
 89U  C16  C07  C08  124.69  3.000
 89U  C08  C07  C04  115.68  3.000
 89U  C16  C07  C04  119.49  3.000
 89U  C11  C08  C09  118.46  3.000
 89U  C09  C08  C07  119.41  3.000
 89U  C11  C08  C07  122.10  3.000
 89U  C14  C09  C10  119.22  3.000
 89U  C10  C09  C08  120.25  3.000
 89U  C14  C09  C08  120.45  3.000
 89U  O15  C10  C09  121.86  3.000
 89U  O15  C10  C05  121.87  3.000
 89U  C09  C10  C05  116.11  3.000
 89U  H6   C11  C12  119.36  3.000
 89U  H6   C11  C08  119.96  3.000
 89U  C12  C11  C08  120.68  3.000
 89U  H7   C12  C13  119.95  3.000
 89U  H7   C12  C11  119.53  3.000
 89U  C13  C12  C11  120.52  3.000
 89U  H8   C13  C14  120.25  3.000
 89U  H8   C13  C12  120.23  3.000
 89U  C14  C13  C12  119.51  3.000
 89U  H9   C14  C13  120.20  3.000
 89U  H9   C14  C09  119.52  3.000
 89U  C13  C14  C09  120.26  3.000
 89U  H10  C16  C17  113.47  3.000
 89U  H10  C16  C07  116.98  3.000
 89U  C17  C16  C07  129.46  3.000
 89U  C22  C17  C18  118.38  3.000
 89U  C18  C17  C16  119.38  3.000
 89U  C22  C17  C16  122.13  3.000
 89U  H12  C18  C19  119.06  3.000
 89U  H12  C18  C17  120.05  3.000
 89U  C19  C18  C17  120.89  3.000
 89U  H13  C19  C20  120.72  3.000
 89U  H13  C19  C18  118.75  3.000
 89U  C20  C19  C18  120.53  3.000
 89U  O24  C20  C21  115.61  3.000
 89U  C21  C20  C19  119.02  3.000
 89U  O24  C20  C19  125.37  3.000
 89U  O23  C21  C22  123.49  3.000
 89U  C22  C21  C20  119.90  3.000
 89U  O23  C21  C20  116.61  3.000
 89U  H14  C22  C21  118.95  3.000
 89U  H14  C22  C17  119.81  3.000
 89U  C21  C22  C17  121.23  3.000
 89U  H15  O23  C21  110.05  3.000
 89U  C25  O24  C20  118.19  3.000
 89U  H18  C25  H17  108.81  3.000
 89U  H18  C25  H16  108.87  3.000
 89U  H17  C25  H16  108.83  3.000
 89U  H18  C25  O24  106.49  3.000
 89U  H17  C25  O24  111.91  3.000
 89U  H16  C25  O24  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
 89U  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 89U  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 89U  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 89U  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 89U  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 89U  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 89U  CONST_07  C13  C12  C11  C08    0.00   0.0  0
 89U  CONST_08  C13  C14  C09  C08    0.00   0.0  0
 89U  CONST_09  C12  C11  C08  C09    0.00   0.0  0
 89U  CONST_10  C12  C13  C14  C09    0.00   0.0  0
 89U  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 89U  CONST_12  C14  C09  C08  C11    0.00   0.0  0
 89U  CONST_13  C20  C21  C22  C17    0.00   0.0  0
 89U  CONST_14  C20  C19  C18  C17    0.00   0.0  0
 89U  CONST_15  C21  C20  C19  C18    0.00   0.0  0
 89U  CONST_16  C21  C22  C17  C18    0.00   0.0  0
 89U  CONST_17  C22  C21  C20  C19    0.00   0.0  0
 89U  CONST_18  C22  C17  C18  C19    0.00   0.0  0
 89U  CONST_19  C21  C22  C17  C16  180.00   0.0  0
 89U  CONST_20  C19  C18  C17  C16  180.00   0.0  0
 89U  CONST_21  O23  C21  C22  C17  180.00   0.0  0
 89U  CONST_22  O24  C20  C19  C18  180.00   0.0  0
 89U  CONST_23  O23  C21  C20  C19  180.00   0.0  0
 89U  CONST_24  O24  C20  C21  C22  180.00   0.0  0
 89U  CONST_25  H3   C03  C02  C01  180.00   0.0  0
 89U  CONST_26  H4   C06  C01  C02  180.00   0.0  0
 89U  CONST_27  H1   C01  C02  C03  180.00   0.0  0
 89U  CONST_28  H2   C02  C03  C04  180.00   0.0  0
 89U  CONST_29  H6   C11  C08  C07    0.00   0.0  0
 89U  CONST_30  H7   C12  C11  C08  180.00   0.0  0
 89U  CONST_31  H9   C14  C09  C08  180.00   0.0  0
 89U  CONST_32  H8   C13  C14  C09  180.00   0.0  0
 89U  CONST_33  H13  C19  C18  C17  180.00   0.0  0
 89U  CONST_34  H14  C22  C17  C18  180.00   0.0  0
 89U  CONST_35  H12  C18  C19  C20  180.00   0.0  0
 89U  Var_01    C17  C16  C07  C04  168.30  30.0  2
 89U  Var_02    C22  C17  C16  C07  -40.34  30.0  2
 89U  Var_03    H16  C25  O24  C20  -60.59  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
 89U  plan-1  C16  0.020
 89U  plan-1  C17  0.020
 89U  plan-1  C18  0.020
 89U  plan-1  C19  0.020
 89U  plan-1  C20  0.020
 89U  plan-1  C21  0.020
 89U  plan-1  C22  0.020
 89U  plan-1  O23  0.020
 89U  plan-1  O24  0.020
 89U  plan-1  H12  0.020
 89U  plan-1  H13  0.020
 89U  plan-1  H14  0.020
 89U  plan-2  C01  0.020
 89U  plan-2  C02  0.020
 89U  plan-2  C03  0.020
 89U  plan-2  C04  0.020
 89U  plan-2  C05  0.020
 89U  plan-2  C06  0.020
 89U  plan-2  C07  0.020
 89U  plan-2  C08  0.020
 89U  plan-2  C09  0.020
 89U  plan-2  C10  0.020
 89U  plan-2  C11  0.020
 89U  plan-2  C12  0.020
 89U  plan-2  C13  0.020
 89U  plan-2  C14  0.020
 89U  plan-2  O15  0.020
 89U  plan-2  C16  0.020
 89U  plan-2  H1   0.020
 89U  plan-2  H2   0.020
 89U  plan-2  H3   0.020
 89U  plan-2  H4   0.020
 89U  plan-2  H6   0.020
 89U  plan-2  H7   0.020
 89U  plan-2  H8   0.020
 89U  plan-2  H9   0.020

