# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:42:25 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-methyl-6-oxidanyl-1-benzofuran-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)cc2OCC(=O)c12
#
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
 AYW  AYW  4-methyl-6-oxidanyl-1-benzofuran-3-one  ligand  20  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AYW
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
 AYW  CAA  C  CH3   0  -0.747  -0.2740   2.7841  -0.0170
 AYW  CAD  C  CR16  0  -0.406   1.6286   1.1821   0.1679
 AYW  CAE  C  CR16  0  -0.502   1.3606  -1.2461   0.1767
 AYW  CAF  C  CH2   0  -0.281  -2.1909  -1.4363  -0.1479
 AYW  CAH  C  CR5   0   0.293  -1.9881   0.0717  -0.1440
 AYW  CAI  C  CR6   0   0.405   2.1690  -0.1128   0.2359
 AYW  CAJ  C  CR6   0   0.104   0.2678   1.3876   0.0421
 AYW  CAK  C  CR56  0   0.428   0.0042  -1.0254   0.0480
 AYW  CAL  C  CR56  0  -0.174  -0.5555   0.2525  -0.0193
 AYW  OAC  O  OH1   0  -0.614   3.4963  -0.2014   0.3606
 AYW  OAG  O  O     0  -0.472  -0.8964  -2.0158  -0.0214
 AYW  H1   H  HCH3  0   0.259  -1.3530   2.8087  -0.1314
 AYW  H2   H  HCH3  0   0.256  -0.0163   3.3282   0.8925
 AYW  H3   H  HCH3  0   0.256   0.1697   3.3303  -0.8502
 AYW  H4   H  HCR6  0   0.266   2.3033   2.0282   0.2195
 AYW  H5   H  HCR6  0   0.290   1.7724  -2.2466   0.2302
 AYW  H6   H  HCH2  0   0.285  -2.8194  -1.7547   0.6870
 AYW  H7   H  HCH2  0   0.285  -2.6527  -1.7702  -1.0798
 AYW  H8   H  HOH1  0   0.483   3.7776  -1.1230   0.4093
 AYW  OAB  O  O     0  -0.413  -2.8884   0.8816  -0.2299

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
 AYW  OAB  CAH  double    1.214  0.020  1.214
 AYW  CAH  CAF  single    1.522  0.020  1.522
 AYW  CAH  CAL  single    1.449  0.020  1.449
 AYW  CAF  OAG  single    1.424  0.020  1.424
 AYW  CAA  CAJ  single    1.499  0.020  1.499
 AYW  CAL  CAJ  aromatic  1.404  0.020  1.404
 AYW  CAL  CAK  aromatic  1.397  0.020  1.397
 AYW  CAJ  CAD  aromatic  1.382  0.020  1.382
 AYW  OAG  CAK  single    1.340  0.020  1.340
 AYW  CAK  CAE  aromatic  1.380  0.020  1.380
 AYW  CAD  CAI  aromatic  1.405  0.020  1.405
 AYW  CAE  CAI  aromatic  1.393  0.020  1.393
 AYW  CAI  OAC  single    1.336  0.020  1.336
 AYW  CAA  H1   single    0.970  0.020  1.090
 AYW  CAA  H2   single    0.970  0.020  1.090
 AYW  CAA  H3   single    0.970  0.020  1.090
 AYW  CAD  H4   single    0.930  0.020  1.080
 AYW  CAE  H5   single    0.930  0.020  1.080
 AYW  CAF  H6   single    0.970  0.020  1.090
 AYW  CAF  H7   single    0.970  0.020  1.090
 AYW  OAC  H8   single    0.850  0.020  0.980

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
 AYW  H3   CAA  H2   106.92  3.000
 AYW  H3   CAA  H1   108.21  3.000
 AYW  H2   CAA  H1   108.15  3.000
 AYW  H3   CAA  CAJ  110.46  3.000
 AYW  H2   CAA  CAJ  110.27  3.000
 AYW  H1   CAA  CAJ  112.63  3.000
 AYW  H4   CAD  CAJ  120.09  3.000
 AYW  H4   CAD  CAI  118.56  3.000
 AYW  CAJ  CAD  CAI  121.35  3.000
 AYW  H5   CAE  CAK  121.73  3.000
 AYW  H5   CAE  CAI  121.91  3.000
 AYW  CAK  CAE  CAI  116.36  3.000
 AYW  H7   CAF  H6   108.64  3.000
 AYW  H7   CAF  OAG  109.61  3.000
 AYW  H6   CAF  OAG  109.66  3.000
 AYW  H7   CAF  CAH  111.19  3.000
 AYW  H6   CAF  CAH  111.33  3.000
 AYW  OAG  CAF  CAH  106.37  3.000
 AYW  OAB  CAH  CAL  130.98  3.000
 AYW  CAL  CAH  CAF  104.81  3.000
 AYW  OAB  CAH  CAF  124.20  3.000
 AYW  OAC  CAI  CAE  121.76  3.000
 AYW  OAC  CAI  CAD  116.60  3.000
 AYW  CAE  CAI  CAD  121.64  3.000
 AYW  CAL  CAJ  CAD  117.48  3.000
 AYW  CAD  CAJ  CAA  119.87  3.000
 AYW  CAL  CAJ  CAA  122.65  3.000
 AYW  OAG  CAK  CAL  113.85  3.000
 AYW  OAG  CAK  CAE  123.15  3.000
 AYW  CAL  CAK  CAE  123.00  3.000
 AYW  CAK  CAL  CAJ  120.18  3.000
 AYW  CAK  CAL  CAH  106.63  3.000
 AYW  CAJ  CAL  CAH  133.20  3.000
 AYW  H8   OAC  CAI  110.96  3.000
 AYW  CAK  OAG  CAF  108.34  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
 AYW  CONST_01  CAK  CAL  CAJ  CAD     0.00   0.0  0
 AYW  CONST_02  CAK  CAE  CAI  CAD     0.00   0.0  0
 AYW  CONST_03  CAJ  CAL  CAK  CAE     0.00   0.0  0
 AYW  CONST_04  CAJ  CAD  CAI  CAE     0.00   0.0  0
 AYW  CONST_05  CAL  CAJ  CAD  CAI     0.00   0.0  0
 AYW  CONST_06  CAL  CAK  CAE  CAI     0.00   0.0  0
 AYW  CONST_07  CAH  CAL  CAJ  CAA     0.00   0.0  0
 AYW  CONST_08  CAK  CAL  CAJ  CAA   180.00   0.0  0
 AYW  CONST_09  CAI  CAD  CAJ  CAA   180.00   0.0  0
 AYW  CONST_10  OAC  CAI  CAD  CAJ   180.00   0.0  0
 AYW  CONST_11  OAC  CAI  CAE  CAK   180.00   0.0  0
 AYW  CONST_12  H5   CAE  CAI  CAD   180.00   0.0  0
 AYW  CONST_13  H4   CAD  CAI  CAE   180.00   0.0  0
 AYW  Var_01    CAJ  CAL  CAH  CAF   179.96  30.0  1
 AYW  Var_02    CAL  CAK  OAG  CAF     0.05  30.0  1
 AYW  Var_03    OAG  CAF  CAH  CAL     0.28  30.0  1
 AYW  Var_04    H6   CAF  OAG  CAK  -120.70  30.0  1
 AYW  Var_05    H1   CAA  CAJ  CAD   179.11  30.0  2

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
 AYW  plan-1  CAF  0.020
 AYW  plan-1  CAH  0.020
 AYW  plan-1  CAL  0.020
 AYW  plan-1  OAB  0.020
 AYW  plan-2  CAA  0.020
 AYW  plan-2  CAD  0.020
 AYW  plan-2  CAE  0.020
 AYW  plan-2  CAH  0.020
 AYW  plan-2  CAI  0.020
 AYW  plan-2  CAJ  0.020
 AYW  plan-2  CAK  0.020
 AYW  plan-2  CAL  0.020
 AYW  plan-2  OAC  0.020
 AYW  plan-2  OAG  0.020
 AYW  plan-2  H4   0.020
 AYW  plan-2  H5   0.020

