# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:12:37 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-(2,4-dihydroxyphenyl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)c1ccc(O)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
 2FY  2FY  1-(2,4-dihydroxyphenyl)propan-1-one  ligand  22  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2FY
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
 2FY  C5    C  CR6   0   0.387  -0.6494   1.0025  -0.1507
 2FY  C4    C  CR16  0  -0.479  -2.0272   0.7989  -0.1630
 2FY  C3    C  CR6   0   0.391  -2.5415  -0.4884  -0.1167
 2FY  C2    C  CR16  0  -0.349  -1.6830  -1.5963  -0.0539
 2FY  C1    C  CR16  0  -0.281  -0.3269  -1.3862  -0.0406
 2FY  C7    C  CH3   0  -0.657   4.0820  -0.6947   0.0018
 2FY  O1    O  O     0  -0.473   2.1361   1.2631  -0.1247
 2FY  O2    O  OH1   0  -0.616  -3.8551  -0.7351  -0.1286
 2FY  C9    C  CH2   0  -0.575   2.6085  -1.0606   0.0165
 2FY  C10   C  CR6   0  -0.190   0.2342  -0.1008  -0.0883
 2FY  O8    O  OH1   0  -0.625  -0.2076   2.2547  -0.1972
 2FY  H1    H  HCR6  0   0.271   0.3222  -2.2501   0.0071
 2FY  H2    H  HCR6  0   0.270  -2.0922  -2.5970  -0.0166
 2FY  H4    H  HCR6  0   0.282  -2.6858   1.6589  -0.2107
 2FY  HA    H  HOH1  0   0.482  -4.3613   0.0845  -0.1799
 2FY  H8    H  HOH1  0   0.477   0.7791   2.2122  -0.1816
 2FY  H91C  H  HCH2  0   0.273   2.3654  -1.6170   0.9268
 2FY  H92C  H  HCH2  0   0.272   2.3824  -1.7462  -0.8055
 2FY  H71C  H  HCH3  0   0.230   4.3448  -0.0320   0.8252
 2FY  H72C  H  HCH3  0   0.237   4.6829  -1.5980   0.0987
 2FY  H73C  H  HCH3  0   0.230   4.3680  -0.2058  -0.9287
 2FY  C6    C  C     0   0.443   1.6782   0.1210  -0.0726

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
 2FY  C1  C2    aromatic  1.372  0.020  1.372
 2FY  C1  C10   aromatic  1.403  0.020  1.403
 2FY  C2  C3    aromatic  1.403  0.020  1.403
 2FY  C3  C4    aromatic  1.387  0.020  1.387
 2FY  C3  O2    single    1.337  0.020  1.337
 2FY  C4  C5    aromatic  1.393  0.020  1.393
 2FY  C5  C10   aromatic  1.415  0.020  1.415
 2FY  C5  O8    single    1.329  0.020  1.329
 2FY  C6  O1    double    1.232  0.020  1.232
 2FY  C6  C9    single    1.507  0.020  1.507
 2FY  C6  C10   single    1.461  0.020  1.461
 2FY  C7  C9    single    1.518  0.020  1.518
 2FY  C1  H1    single    0.930  0.020  1.080
 2FY  C2  H2    single    0.930  0.020  1.080
 2FY  C4  H4    single    0.930  0.020  1.080
 2FY  O2  HA    single    0.850  0.020  0.980
 2FY  O8  H8    single    0.850  0.020  0.980
 2FY  C9  H91C  single    0.970  0.020  1.090
 2FY  C9  H92C  single    0.970  0.020  1.090
 2FY  C7  H71C  single    0.970  0.020  1.090
 2FY  C7  H72C  single    0.970  0.020  1.090
 2FY  C7  H73C  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
 2FY  O8    C5   C10   121.92  3.000
 2FY  O8    C5   C4    117.80  3.000
 2FY  C10   C5   C4    120.27  3.000
 2FY  H4    C4   C3    120.83  3.000
 2FY  H4    C4   C5    119.03  3.000
 2FY  C3    C4   C5    120.14  3.000
 2FY  O2    C3   C2    117.13  3.000
 2FY  O2    C3   C4    122.37  3.000
 2FY  C2    C3   C4    120.50  3.000
 2FY  H2    C2   C1    121.00  3.000
 2FY  H2    C2   C3    120.04  3.000
 2FY  C1    C2   C3    118.96  3.000
 2FY  H1    C1   C10   119.55  3.000
 2FY  H1    C1   C2    118.11  3.000
 2FY  C10   C1   C2    122.34  3.000
 2FY  H73C  C7   H72C  107.65  3.000
 2FY  H73C  C7   H71C  108.02  3.000
 2FY  H72C  C7   H71C  107.71  3.000
 2FY  H73C  C7   C9    111.79  3.000
 2FY  H72C  C7   C9    109.55  3.000
 2FY  H71C  C7   C9    111.94  3.000
 2FY  HA    O2   C3    111.06  3.000
 2FY  H92C  C9   H91C  105.10  3.000
 2FY  H92C  C9   C7    110.15  3.000
 2FY  H91C  C9   C7    110.26  3.000
 2FY  H92C  C9   C6    108.63  3.000
 2FY  H91C  C9   C6    108.11  3.000
 2FY  C7    C9   C6    114.18  3.000
 2FY  C6    C10  C1    122.26  3.000
 2FY  C6    C10  C5    119.95  3.000
 2FY  C1    C10  C5    117.78  3.000
 2FY  H8    O8   C5    106.92  3.000
 2FY  C10   C6   C9    119.47  3.000
 2FY  C10   C6   O1    120.52  3.000
 2FY  C9    C6   O1    120.02  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
 2FY  CONST_01  C2    C3   C4   C5    0.00   0.0  0
 2FY  CONST_02  C2    C1   C10  C5    0.00   0.0  0
 2FY  CONST_03  C1    C2   C3   C4    0.00   0.0  0
 2FY  CONST_04  C1    C10  C5   C4    0.00   0.0  0
 2FY  CONST_05  C10   C1   C2   C3    0.00   0.0  0
 2FY  CONST_06  C10   C5   C4   C3    0.00   0.0  0
 2FY  CONST_07  O2    C3   C4   C5  180.00   0.0  0
 2FY  CONST_08  C6    C10  C5   C4  180.00   0.0  0
 2FY  CONST_09  O8    C5   C4   C3  180.00   0.0  0
 2FY  CONST_10  C6    C10  C1   C2  180.00   0.0  0
 2FY  CONST_11  O2    C3   C2   C1  180.00   0.0  0
 2FY  CONST_12  O8    C5   C10  C1  180.00   0.0  0
 2FY  CONST_13  H1    C1   C10  C5  180.00   0.0  0
 2FY  CONST_14  H2    C2   C3   C4  180.00   0.0  0
 2FY  CONST_15  H4    C4   C3   C2  180.00   0.0  0
 2FY  Var_01    O1    C6   C10  C5   -0.62  30.0  2
 2FY  Var_02    C10   C6   C9   C7  179.08  30.0  1
 2FY  Var_03    H71C  C7   C9   C6   58.94  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
 2FY  plan-1  C5   0.020
 2FY  plan-1  C4   0.020
 2FY  plan-1  C3   0.020
 2FY  plan-1  C2   0.020
 2FY  plan-1  C1   0.020
 2FY  plan-1  O2   0.020
 2FY  plan-1  C10  0.020
 2FY  plan-1  O8   0.020
 2FY  plan-1  H1   0.020
 2FY  plan-1  H2   0.020
 2FY  plan-1  H4   0.020
 2FY  plan-1  C6   0.020
 2FY  plan-2  O1   0.020
 2FY  plan-2  C9   0.020
 2FY  plan-2  C10  0.020
 2FY  plan-2  C6   0.020

