# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:48:04 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc2COC(=O)c2c1O
#
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
 4PL  4PL  7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one  ligand  19  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 OK
;

data_comp_4PL
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
 4PL  CAA   C  CH3   0  -0.780   3.3033  -0.4884   0.0772
 4PL  OAC   O  OH1   0  -0.589   0.8798  -2.0937   0.1829
 4PL  CAD   C  CR16  0  -0.138   0.5929   1.9830  -0.0724
 4PL  CAE   C  CH2   0  -0.183  -2.0028   1.5661  -0.0467
 4PL  NAF   N  N     0  -0.397   1.7888   1.4027  -0.0386
 4PL  OAG   O  O     0  -0.455  -2.6659   0.3009   0.0317
 4PL  CAH   C  CR5   0   0.576  -1.7997  -0.7224   0.0900
 4PL  CAI   C  CR6   0   0.125   1.9190   0.0856   0.0422
 4PL  CAJ   C  CR56  0  -0.048  -0.5521   1.2174  -0.0272
 4PL  CAK   C  CR6   0   0.261   0.7991  -0.7666   0.0966
 4PL  CAL   C  CR56  0  -0.087  -0.4433  -0.1561   0.0562
 4PL  HAA   H  HCH3  0   0.263   3.5036  -1.0104   1.0162
 4PL  HAAA  H  HCH3  0   0.260   3.4746  -1.1960  -0.7378
 4PL  HAAB  H  HCH3  0   0.276   4.0356   0.3090  -0.0191
 4PL  HOAC  H  HOH1  0   0.493   1.7962  -2.3926   0.2270
 4PL  HAD   H  HCR6  0   0.272   0.5655   3.0640  -0.1362
 4PL  HAE   H  HCH2  0   0.281  -2.3073   2.0702  -0.9650
 4PL  HAEA  H  HCH2  0   0.280  -2.3042   2.1787   0.8045
 4PL  OAB   O  O     0  -0.412  -2.1628  -1.8640   0.1555

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
 4PL  CAA  CAI   single    1.499  0.020  1.499
 4PL  OAB  CAH   double    1.200  0.020  1.200
 4PL  OAC  CAK   single    1.332  0.020  1.332
 4PL  CAD  NAF   aromatic  1.330  0.020  1.330
 4PL  CAD  CAJ   aromatic  1.378  0.020  1.378
 4PL  CAE  OAG   single    1.431  0.020  1.431
 4PL  CAE  CAJ   single    1.492  0.020  1.492
 4PL  NAF  CAI   aromatic  1.326  0.020  1.326
 4PL  OAG  CAH   single    1.342  0.020  1.342
 4PL  CAH  CAL   single    1.470  0.020  1.470
 4PL  CAI  CAK   aromatic  1.408  0.020  1.408
 4PL  CAJ  CAL   aromatic  1.380  0.020  1.380
 4PL  CAK  CAL   aromatic  1.385  0.020  1.385
 4PL  CAA  HAA   single    0.970  0.020  1.090
 4PL  CAA  HAAA  single    0.970  0.020  1.090
 4PL  CAA  HAAB  single    0.970  0.020  1.090
 4PL  OAC  HOAC  single    0.850  0.020  0.980
 4PL  CAD  HAD   single    0.930  0.020  1.080
 4PL  CAE  HAE   single    0.970  0.020  1.090
 4PL  CAE  HAEA  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
 4PL  HAAB  CAA  HAAA  107.66  3.000
 4PL  HAAB  CAA  HAA   107.63  3.000
 4PL  HAAA  CAA  HAA   107.62  3.000
 4PL  HAAB  CAA  CAI   109.83  3.000
 4PL  HAAA  CAA  CAI   112.05  3.000
 4PL  HAA   CAA  CAI   111.86  3.000
 4PL  HOAC  OAC  CAK   111.66  3.000
 4PL  HAD   CAD  CAJ   122.37  3.000
 4PL  HAD   CAD  NAF   117.37  3.000
 4PL  CAJ   CAD  NAF   120.26  3.000
 4PL  HAEA  CAE  HAE   108.68  3.000
 4PL  HAEA  CAE  CAJ   112.93  3.000
 4PL  HAE   CAE  CAJ   112.97  3.000
 4PL  HAEA  CAE  OAG   109.01  3.000
 4PL  HAE   CAE  OAG   108.99  3.000
 4PL  CAJ   CAE  OAG   104.08  3.000
 4PL  CAI   NAF  CAD   121.56  3.000
 4PL  CAH   OAG  CAE   112.19  3.000
 4PL  CAL   CAH  OAG   107.50  3.000
 4PL  CAL   CAH  OAB   130.32  3.000
 4PL  OAG   CAH  OAB   122.18  3.000
 4PL  CAK   CAI  NAF   121.69  3.000
 4PL  CAK   CAI  CAA   120.11  3.000
 4PL  NAF   CAI  CAA   118.20  3.000
 4PL  CAL   CAJ  CAE   108.05  3.000
 4PL  CAL   CAJ  CAD   119.30  3.000
 4PL  CAE   CAJ  CAD   132.65  3.000
 4PL  CAL   CAK  CAI   116.45  3.000
 4PL  CAL   CAK  OAC   119.69  3.000
 4PL  CAI   CAK  OAC   123.85  3.000
 4PL  CAK   CAL  CAJ   120.74  3.000
 4PL  CAK   CAL  CAH   131.08  3.000
 4PL  CAJ   CAL  CAH   108.18  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
 4PL  CONST_01  CAK  CAI  NAF  CAD     0.00   0.0  0
 4PL  CONST_02  CAK  CAL  CAJ  CAD     0.00   0.0  0
 4PL  CONST_03  CAL  CAJ  CAD  NAF     0.00   0.0  0
 4PL  CONST_04  CAL  CAK  CAI  NAF     0.00   0.0  0
 4PL  CONST_05  CAJ  CAD  NAF  CAI     0.00   0.0  0
 4PL  CONST_06  CAJ  CAL  CAK  CAI     0.00   0.0  0
 4PL  CONST_07  CAD  NAF  CAI  CAA   180.00   0.0  0
 4PL  CONST_08  CAL  CAK  CAI  CAA   180.00   0.0  0
 4PL  CONST_09  NAF  CAI  CAK  OAC   180.00   0.0  0
 4PL  CONST_10  CAH  CAL  CAK  OAC     0.00   0.0  0
 4PL  CONST_11  CAJ  CAL  CAK  OAC   180.00   0.0  0
 4PL  CONST_12  HAD  CAD  CAJ  CAE     0.00   0.0  0
 4PL  Var_01    OAG  CAE  CAJ  CAD  -179.82  30.0  1
 4PL  Var_02    CAL  CAH  OAG  CAE     0.21  30.0  1
 4PL  Var_03    CAJ  CAL  CAH  OAG    -0.18  30.0  1
 4PL  Var_04    CAJ  CAE  OAG  CAH    -0.15  30.0  1
 4PL  Var_05    HAA  CAA  CAI  NAF   116.80  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
 4PL  plan-1  OAG  0.020
 4PL  plan-1  CAH  0.020
 4PL  plan-1  CAL  0.020
 4PL  plan-1  OAB  0.020
 4PL  plan-2  CAA  0.020
 4PL  plan-2  OAC  0.020
 4PL  plan-2  CAD  0.020
 4PL  plan-2  CAE  0.020
 4PL  plan-2  NAF  0.020
 4PL  plan-2  CAH  0.020
 4PL  plan-2  CAI  0.020
 4PL  plan-2  CAJ  0.020
 4PL  plan-2  CAK  0.020
 4PL  plan-2  CAL  0.020
 4PL  plan-2  HAD  0.020

