# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:06:42 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: anthracene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc2cc3ccccc3cc2c1
#
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
 AN3  AN3  'anthracene               '  ligand  24  14  .  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_AN3
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
 AN3  C1   C  CR66  0   0.127   1.2252   0.6992  0.0205
 AN3  C2   C  CR16  0  -0.306   2.4741   1.3854  0.0183
 AN3  C3   C  CR66  0   0.127   1.2261  -0.7322  0.0216
 AN3  C4   C  CR16  0  -0.259   3.6473   0.6960  0.0169
 AN3  C5   C  CR16  0  -0.306   2.4759  -1.4168  0.0199
 AN3  C6   C  CR16  0  -0.259   3.6482  -0.7258  0.0176
 AN3  C7   C  CR16  0  -0.259  -3.6249  -0.7303  0.0288
 AN3  C8   C  CR16  0  -0.259  -3.6258   0.6918  0.0274
 AN3  C9   C  CR16  0  -0.306  -2.4518  -1.4197  0.0279
 AN3  C10  C  CR16  0  -0.306  -2.4535   1.3826  0.0253
 AN3  C11  C  CR66  0   0.127  -1.2028  -0.7336  0.0255
 AN3  C12  C  CR66  0   0.127  -1.2037   0.6978  0.0243
 AN3  C13  C  CR16  0  -0.405   0.0103   1.3803  0.0220
 AN3  C14  C  CR16  0  -0.405   0.0120  -1.4147  0.0241
 AN3  H2   H  HCR6  0   0.255   2.4731   2.4687  0.0175
 AN3  H4   H  HCR6  0   0.259   4.5897   1.2282  0.0156
 AN3  H5   H  HCR6  0   0.255   2.4767  -2.5001  0.0203
 AN3  H6   H  HCR6  0   0.259   4.5914  -1.2566  0.0163
 AN3  H7   H  HCR6  0   0.259  -4.5677  -1.2616  0.0298
 AN3  H8   H  HCR6  0   0.259  -4.5691   1.2222  0.0275
 AN3  H9   H  HCR6  0   0.255  -2.4507  -2.5031  0.0289
 AN3  H10  H  HCR6  0   0.255  -2.4533   2.4660  0.0241
 AN3  H13  H  HCR6  0   0.254   0.0102   2.4648  0.0213
 AN3  H14  H  HCR6  0   0.254   0.0127  -2.4992  0.0251

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
 AN3  C1   C2   aromatic  1.425  0.020  1.425
 AN3  C1   C3   aromatic  1.431  0.020  1.431
 AN3  C1   C13  aromatic  1.393  0.020  1.393
 AN3  C2   C4   aromatic  1.361  0.020  1.361
 AN3  C2   H2   single    0.930  0.020  1.080
 AN3  C3   C5   aromatic  1.425  0.020  1.425
 AN3  C3   C14  aromatic  1.393  0.020  1.393
 AN3  C4   C6   aromatic  1.422  0.020  1.422
 AN3  C4   H4   single    0.930  0.020  1.080
 AN3  C5   C6   aromatic  1.361  0.020  1.361
 AN3  C5   H5   single    0.930  0.020  1.080
 AN3  C6   H6   single    0.930  0.020  1.080
 AN3  C7   C8   aromatic  1.422  0.020  1.422
 AN3  C7   C9   aromatic  1.361  0.020  1.361
 AN3  C7   H7   single    0.930  0.020  1.080
 AN3  C8   C10  aromatic  1.361  0.020  1.361
 AN3  C8   H8   single    0.930  0.020  1.080
 AN3  C9   C11  aromatic  1.425  0.020  1.425
 AN3  C9   H9   single    0.930  0.020  1.080
 AN3  C10  C12  aromatic  1.425  0.020  1.425
 AN3  C10  H10  single    0.930  0.020  1.080
 AN3  C11  C12  aromatic  1.431  0.020  1.431
 AN3  C11  C14  aromatic  1.393  0.020  1.393
 AN3  C12  C13  aromatic  1.393  0.020  1.393
 AN3  C13  H13  single    0.930  0.020  1.080
 AN3  C14  H14  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
 AN3  C13  C1   C3   119.31  3.000
 AN3  C13  C1   C2   121.94  3.000
 AN3  C3   C1   C2   118.75  3.000
 AN3  H2   C2   C4   120.49  3.000
 AN3  H2   C2   C1   118.73  3.000
 AN3  C4   C2   C1   120.78  3.000
 AN3  C14  C3   C5   121.95  3.000
 AN3  C14  C3   C1   119.30  3.000
 AN3  C5   C3   C1   118.75  3.000
 AN3  H4   C4   C6   119.42  3.000
 AN3  H4   C4   C2   120.11  3.000
 AN3  C6   C4   C2   120.47  3.000
 AN3  H5   C5   C6   120.47  3.000
 AN3  H5   C5   C3   118.75  3.000
 AN3  C6   C5   C3   120.78  3.000
 AN3  H6   C6   C5   120.12  3.000
 AN3  H6   C6   C4   119.41  3.000
 AN3  C5   C6   C4   120.48  3.000
 AN3  H7   C7   C9   120.15  3.000
 AN3  H7   C7   C8   119.37  3.000
 AN3  C9   C7   C8   120.48  3.000
 AN3  H8   C8   C10  120.14  3.000
 AN3  H8   C8   C7   119.38  3.000
 AN3  C10  C8   C7   120.48  3.000
 AN3  H9   C9   C11  118.72  3.000
 AN3  H9   C9   C7   120.51  3.000
 AN3  C11  C9   C7   120.77  3.000
 AN3  H10  C10  C12  118.71  3.000
 AN3  H10  C10  C8   120.52  3.000
 AN3  C12  C10  C8   120.77  3.000
 AN3  C14  C11  C12  119.31  3.000
 AN3  C14  C11  C9   121.94  3.000
 AN3  C12  C11  C9   118.75  3.000
 AN3  C13  C12  C11  119.31  3.000
 AN3  C13  C12  C10  121.94  3.000
 AN3  C11  C12  C10  118.75  3.000
 AN3  H13  C13  C12  119.34  3.000
 AN3  H13  C13  C1   119.28  3.000
 AN3  C12  C13  C1   121.38  3.000
 AN3  H14  C14  C11  119.31  3.000
 AN3  H14  C14  C3   119.30  3.000
 AN3  C11  C14  C3   121.38  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
 AN3  CONST_01  C6   C4   C2   C1     0.00  0.0  0
 AN3  CONST_02  C6   C5   C3   C1     0.00  0.0  0
 AN3  CONST_03  C11  C14  C3   C1     0.00  0.0  0
 AN3  CONST_04  C10  C12  C13  C1   180.00  0.0  0
 AN3  CONST_05  C11  C12  C13  C1     0.00  0.0  0
 AN3  CONST_06  C5   C3   C1   C2     0.00  0.0  0
 AN3  CONST_07  C14  C3   C1   C2   180.00  0.0  0
 AN3  CONST_08  C12  C13  C1   C2   180.00  0.0  0
 AN3  CONST_09  C5   C6   C4   C2     0.00  0.0  0
 AN3  CONST_10  C4   C2   C1   C3     0.00  0.0  0
 AN3  CONST_11  C12  C13  C1   C3     0.00  0.0  0
 AN3  CONST_12  C4   C6   C5   C3     0.00  0.0  0
 AN3  CONST_13  C9   C11  C14  C3   180.00  0.0  0
 AN3  CONST_14  C12  C11  C14  C3     0.00  0.0  0
 AN3  CONST_15  C13  C1   C2   C4   180.00  0.0  0
 AN3  CONST_16  C13  C1   C3   C5   180.00  0.0  0
 AN3  CONST_17  C11  C14  C3   C5   180.00  0.0  0
 AN3  CONST_18  C14  C3   C5   C6   180.00  0.0  0
 AN3  CONST_19  C12  C10  C8   C7     0.00  0.0  0
 AN3  CONST_20  C12  C11  C9   C7     0.00  0.0  0
 AN3  CONST_21  C14  C11  C9   C7   180.00  0.0  0
 AN3  CONST_22  C11  C9   C7   C8     0.00  0.0  0
 AN3  CONST_23  C11  C12  C10  C8     0.00  0.0  0
 AN3  CONST_24  C13  C12  C10  C8   180.00  0.0  0
 AN3  CONST_25  C10  C8   C7   C9     0.00  0.0  0
 AN3  CONST_26  C10  C12  C11  C9     0.00  0.0  0
 AN3  CONST_27  C13  C12  C11  C9   180.00  0.0  0
 AN3  CONST_28  C14  C11  C12  C10  180.00  0.0  0
 AN3  CONST_29  C14  C3   C1   C13    0.00  0.0  0
 AN3  CONST_30  C14  C11  C12  C13    0.00  0.0  0
 AN3  CONST_31  H4   C4   C2   C1   180.00  0.0  0
 AN3  CONST_32  H5   C5   C3   C1   180.00  0.0  0
 AN3  CONST_33  H14  C14  C3   C1   180.00  0.0  0
 AN3  CONST_34  H13  C13  C1   C2     0.00  0.0  0
 AN3  CONST_35  H6   C6   C4   C2   180.00  0.0  0
 AN3  CONST_36  H2   C2   C1   C3   180.00  0.0  0
 AN3  CONST_37  H10  C10  C8   C7   180.00  0.0  0
 AN3  CONST_38  H9   C9   C7   C8   180.00  0.0  0
 AN3  CONST_39  H8   C8   C7   C9   180.00  0.0  0
 AN3  CONST_40  H7   C7   C8   C10  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
 AN3  plan-1  C1   0.020
 AN3  plan-1  C2   0.020
 AN3  plan-1  C3   0.020
 AN3  plan-1  C4   0.020
 AN3  plan-1  C5   0.020
 AN3  plan-1  C6   0.020
 AN3  plan-1  C7   0.020
 AN3  plan-1  C8   0.020
 AN3  plan-1  C9   0.020
 AN3  plan-1  C10  0.020
 AN3  plan-1  C11  0.020
 AN3  plan-1  C12  0.020
 AN3  plan-1  C13  0.020
 AN3  plan-1  C14  0.020
 AN3  plan-1  H2   0.020
 AN3  plan-1  H4   0.020
 AN3  plan-1  H5   0.020
 AN3  plan-1  H6   0.020
 AN3  plan-1  H7   0.020
 AN3  plan-1  H8   0.020
 AN3  plan-1  H9   0.020
 AN3  plan-1  H10  0.020
 AN3  plan-1  H13  0.020
 AN3  plan-1  H14  0.020

