# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:07:24 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: anthracen-9-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2ccccc2cc3ccccc13
#
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
 ANF  ANF  'anthracen-9-ol           '  ligand  25  15  .  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_ANF
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
 ANF  C1   C  CR16  0  -0.275   1.1328  -0.0763  -2.5092
 ANF  C2   C  CR16  0  -0.260   0.4201  -0.0422  -3.6695
 ANF  C3   C  CR16  0  -0.254  -0.9977   0.0175  -3.6436
 ANF  C4   C  CR16  0  -0.314  -1.6618   0.0398  -2.4564
 ANF  C5   C  CR16  0  -0.309  -1.6053   0.0147   2.4518
 ANF  C6   C  CR16  0  -0.259  -0.9218  -0.0160   3.6265
 ANF  C7   C  CR16  0  -0.257   0.4965  -0.0710   3.6247
 ANF  C8   C  CR16  0  -0.310   1.1849  -0.0940   2.4509
 ANF  C9   C  CR6   0   0.273   1.1787  -0.0882  -0.0359
 ANF  O9   O  OH1   0  -0.610   2.5163  -0.1439  -0.1335
 ANF  C10  C  CR16  0  -0.455  -1.6282   0.0260   0.0001
 ANF  C11  C  CR66  0   0.123  -0.9252  -0.0071   1.1990
 ANF  C12  C  CR66  0   0.004   0.5061  -0.0646   1.1968
 ANF  C13  C  CR66  0  -0.022   0.4706  -0.0534  -1.2479
 ANF  C14  C  CR66  0   0.138  -0.9566   0.0054  -1.2188
 ANF  H1   H  HCR6  0   0.256   2.2123  -0.1205  -2.5503
 ANF  H2   H  HCR6  0   0.258   0.9360  -0.0606  -4.6206
 ANF  H3   H  HCR6  0   0.259  -1.5483   0.0450  -4.5750
 ANF  H4   H  HCR6  0   0.254  -2.7438   0.0839  -2.4321
 ANF  H5   H  HCR6  0   0.256  -2.6877   0.0560   2.4477
 ANF  H6   H  HCR6  0   0.260  -1.4546   0.0019   4.5683
 ANF  H7   H  HCR6  0   0.262   1.0332  -0.0938   4.5637
 ANF  H8   H  HCR6  0   0.245   2.2664  -0.1315   2.5057
 ANF  H9   H  HOH1  0   0.486   2.9428  -0.1917   0.7277
 ANF  H10  H  HCR6  0   0.249  -2.7110   0.0676   0.0161

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
 ANF  C1   C2   aromatic  1.362  0.020  1.362
 ANF  C1   C13  aromatic  1.425  0.020  1.425
 ANF  C1   H1   single    0.930  0.020  1.080
 ANF  C2   C3   aromatic  1.419  0.020  1.419
 ANF  C2   H2   single    0.930  0.020  1.080
 ANF  C3   C4   aromatic  1.360  0.020  1.360
 ANF  C3   H3   single    0.930  0.020  1.080
 ANF  C4   C14  aromatic  1.425  0.020  1.425
 ANF  C4   H4   single    0.930  0.020  1.080
 ANF  C5   C6   aromatic  1.359  0.020  1.359
 ANF  C5   C11  aromatic  1.426  0.020  1.426
 ANF  C5   H5   single    0.930  0.020  1.080
 ANF  C6   C7   aromatic  1.419  0.020  1.419
 ANF  C6   H6   single    0.930  0.020  1.080
 ANF  C7   C8   aromatic  1.361  0.020  1.361
 ANF  C7   H7   single    0.930  0.020  1.080
 ANF  C8   C12  aromatic  1.426  0.020  1.426
 ANF  C8   H8   single    0.930  0.020  1.080
 ANF  C9   O9   single    1.342  0.020  1.342
 ANF  C9   C12  aromatic  1.404  0.020  1.404
 ANF  C9   C13  aromatic  1.404  0.020  1.404
 ANF  O9   H9   single    0.850  0.020  0.980
 ANF  C10  C11  aromatic  1.390  0.020  1.390
 ANF  C10  C14  aromatic  1.392  0.020  1.392
 ANF  C10  H10  single    0.930  0.020  1.080
 ANF  C11  C12  aromatic  1.432  0.020  1.432
 ANF  C13  C14  aromatic  1.429  0.020  1.429

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
 ANF  H1   C1   C13  119.89  3.000
 ANF  H1   C1   C2   119.41  3.000
 ANF  C13  C1   C2   120.70  3.000
 ANF  H2   C2   C3   119.53  3.000
 ANF  H2   C2   C1   119.92  3.000
 ANF  C3   C2   C1   120.54  3.000
 ANF  H3   C3   C4   120.15  3.000
 ANF  H3   C3   C2   119.57  3.000
 ANF  C4   C3   C2   120.28  3.000
 ANF  H4   C4   C14  118.42  3.000
 ANF  H4   C4   C3   120.52  3.000
 ANF  C14  C4   C3   121.07  3.000
 ANF  H5   C5   C11  118.29  3.000
 ANF  H5   C5   C6   120.43  3.000
 ANF  C11  C5   C6   121.28  3.000
 ANF  H6   C6   C7   119.59  3.000
 ANF  H6   C6   C5   120.27  3.000
 ANF  C7   C6   C5   120.14  3.000
 ANF  H7   C7   C8   119.82  3.000
 ANF  H7   C7   C6   119.70  3.000
 ANF  C8   C7   C6   120.48  3.000
 ANF  H8   C8   C12  121.35  3.000
 ANF  H8   C8   C7   117.50  3.000
 ANF  C12  C8   C7   121.15  3.000
 ANF  C13  C9   C12  121.05  3.000
 ANF  C13  C9   O9   116.15  3.000
 ANF  C12  C9   O9   122.80  3.000
 ANF  H9   O9   C9   112.25  3.000
 ANF  H10  C10  C14  119.71  3.000
 ANF  H10  C10  C11  119.57  3.000
 ANF  C14  C10  C11  120.73  3.000
 ANF  C12  C11  C10  120.32  3.000
 ANF  C12  C11  C5   118.60  3.000
 ANF  C10  C11  C5   121.08  3.000
 ANF  C11  C12  C9   118.72  3.000
 ANF  C11  C12  C8   118.36  3.000
 ANF  C9   C12  C8   122.92  3.000
 ANF  C14  C13  C9   119.15  3.000
 ANF  C14  C13  C1   118.88  3.000
 ANF  C9   C13  C1   121.96  3.000
 ANF  C13  C14  C10  120.03  3.000
 ANF  C13  C14  C4   118.53  3.000
 ANF  C10  C14  C4   121.44  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
 ANF  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 ANF  CONST_02  C12  C9   C13  C1   180.00  0.0  0
 ANF  CONST_03  C4   C14  C13  C1     0.00  0.0  0
 ANF  CONST_04  C10  C14  C13  C1   180.00  0.0  0
 ANF  CONST_05  C9   C13  C1   C2   180.00  0.0  0
 ANF  CONST_06  C14  C13  C1   C2     0.00  0.0  0
 ANF  CONST_07  C14  C4   C3   C2     0.00  0.0  0
 ANF  CONST_08  C13  C1   C2   C3     0.00  0.0  0
 ANF  CONST_09  C10  C14  C4   C3   180.00  0.0  0
 ANF  CONST_10  C13  C14  C4   C3     0.00  0.0  0
 ANF  CONST_11  C11  C10  C14  C4   180.00  0.0  0
 ANF  CONST_12  C9   C13  C14  C4   180.00  0.0  0
 ANF  CONST_13  C8   C7   C6   C5     0.00  0.0  0
 ANF  CONST_14  C14  C10  C11  C5   180.00  0.0  0
 ANF  CONST_15  C8   C12  C11  C5     0.00  0.0  0
 ANF  CONST_16  C9   C12  C11  C5   180.00  0.0  0
 ANF  CONST_17  C10  C11  C5   C6   180.00  0.0  0
 ANF  CONST_18  C12  C11  C5   C6     0.00  0.0  0
 ANF  CONST_19  C12  C8   C7   C6     0.00  0.0  0
 ANF  CONST_20  C11  C5   C6   C7     0.00  0.0  0
 ANF  CONST_21  C9   C12  C8   C7   180.00  0.0  0
 ANF  CONST_22  C11  C12  C8   C7     0.00  0.0  0
 ANF  CONST_23  C13  C9   C12  C8   180.00  0.0  0
 ANF  CONST_24  C10  C11  C12  C8   180.00  0.0  0
 ANF  CONST_25  C10  C11  C12  C9     0.00  0.0  0
 ANF  CONST_26  C10  C14  C13  C9     0.00  0.0  0
 ANF  CONST_27  C13  C14  C10  C11    0.00  0.0  0
 ANF  CONST_28  C13  C9   C12  C11    0.00  0.0  0
 ANF  CONST_29  C14  C13  C9   C12    0.00  0.0  0
 ANF  CONST_30  C14  C10  C11  C12    0.00  0.0  0
 ANF  CONST_31  O9   C9   C13  C1     0.00  0.0  0
 ANF  CONST_32  O9   C9   C12  C8     0.00  0.0  0
 ANF  CONST_33  C11  C12  C9   O9   180.00  0.0  0
 ANF  CONST_34  C14  C13  C9   O9   180.00  0.0  0
 ANF  CONST_35  H3   C3   C2   C1   180.00  0.0  0
 ANF  CONST_36  H4   C4   C3   C2   180.00  0.0  0
 ANF  CONST_37  H1   C1   C2   C3   180.00  0.0  0
 ANF  CONST_38  H2   C2   C3   C4   180.00  0.0  0
 ANF  CONST_39  H10  C10  C14  C4     0.00  0.0  0
 ANF  CONST_40  H7   C7   C6   C5   180.00  0.0  0
 ANF  CONST_41  H8   C8   C7   C6   180.00  0.0  0
 ANF  CONST_42  H5   C5   C6   C7   180.00  0.0  0
 ANF  CONST_43  H6   C6   C7   C8   180.00  0.0  0

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
 ANF  plan-1  C1   0.020
 ANF  plan-1  C2   0.020
 ANF  plan-1  C3   0.020
 ANF  plan-1  C4   0.020
 ANF  plan-1  C5   0.020
 ANF  plan-1  C6   0.020
 ANF  plan-1  C7   0.020
 ANF  plan-1  C8   0.020
 ANF  plan-1  C9   0.020
 ANF  plan-1  O9   0.020
 ANF  plan-1  C10  0.020
 ANF  plan-1  C11  0.020
 ANF  plan-1  C12  0.020
 ANF  plan-1  C13  0.020
 ANF  plan-1  C14  0.020
 ANF  plan-1  H1   0.020
 ANF  plan-1  H2   0.020
 ANF  plan-1  H3   0.020
 ANF  plan-1  H4   0.020
 ANF  plan-1  H5   0.020
 ANF  plan-1  H6   0.020
 ANF  plan-1  H7   0.020
 ANF  plan-1  H8   0.020
 ANF  plan-1  H10  0.020

