# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:51:00 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-butyl-7,8-bis(oxidanyl)chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
#
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
 6Y0  6Y0  4-butyl-7,8-bis(oxidanyl)chromen-2-one  ligand  31  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6Y0
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
 6Y0  CAA  C  CH3   0  -0.663   5.2126  -1.5906   1.1079
 6Y0  CAH  C  CH2   0  -0.423   4.4996  -0.9738  -0.0871
 6Y0  CAI  C  CH2   0  -0.416   3.1278  -0.4209   0.2787
 6Y0  CAJ  C  CH2   0  -0.538   2.4071   0.1817  -0.9326
 6Y0  CAM  C  CR6   0   0.308   1.0714   0.7485  -0.5655
 6Y0  CAG  C  CR16  0  -0.578   0.9222   2.0758  -0.3578
 6Y0  CAO  C  CR6   0   0.552  -0.3305   2.6591   0.0534
 6Y0  OAB  O  O     0  -0.444  -0.5374   3.8310   0.2590
 6Y0  OAK  O  O     0  -0.462  -1.3732   1.8074   0.2290
 6Y0  CAQ  C  CR66  0   0.314  -1.2704   0.4750   0.0215
 6Y0  CAP  C  CR66  0  -0.036  -0.0707  -0.1174  -0.3816
 6Y0  CAF  C  CR16  0  -0.361  -0.0560  -1.5001  -0.5850
 6Y0  CAE  C  CR16  0  -0.371  -1.1929  -2.2529  -0.3825
 6Y0  CAL  C  CR6   0   0.272  -2.3780  -1.6437   0.0261
 6Y0  OAC  O  OH1   0  -0.631  -3.5248  -2.3095   0.2448
 6Y0  CAN  C  CR6   0   0.212  -2.4285  -0.2645   0.2312
 6Y0  OAD  O  OH1   0  -0.617  -3.5434   0.3806   0.6194
 6Y0  H1   H  HCH3  0   0.218   5.3422  -0.8622   1.9106
 6Y0  H2   H  HCH3  0   0.219   4.6436  -2.4296   1.5120
 6Y0  H3   H  HCH3  0   0.229   6.2007  -1.9621   0.8353
 6Y0  H4   H  HCH2  0   0.219   5.1108  -0.1720  -0.5120
 6Y0  H5   H  HCH2  0   0.218   4.3883  -1.7237  -0.8756
 6Y0  H6   H  HCH2  0   0.229   2.5215  -1.2152   0.7232
 6Y0  H7   H  HCH2  0   0.232   3.2358   0.3489   1.0481
 6Y0  H8   H  HCH2  0   0.265   3.0254   0.9757  -1.3556
 6Y0  H9   H  HCH2  0   0.255   2.2951  -0.5765  -1.7119
 6Y0  H10  H  HCR6  0   0.277   1.7518   2.7579  -0.4869
 6Y0  H11  H  HCR6  0   0.267   0.8487  -1.9940  -0.9102
 6Y0  H12  H  HCR6  0   0.286  -1.1694  -3.3240  -0.5423
 6Y0  H13  H  HOH1  0   0.489  -3.4172  -3.2533   0.0810
 6Y0  H14  H  HOH1  0   0.479  -4.2710  -0.2425   0.7326

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
 6Y0  OAC  CAL  single    1.344  0.020  1.344
 6Y0  OAD  CAN  single    1.345  0.020  1.345
 6Y0  CAL  CAN  aromatic  1.395  0.020  1.395
 6Y0  CAL  CAE  aromatic  1.394  0.020  1.394
 6Y0  CAN  CAQ  aromatic  1.390  0.020  1.390
 6Y0  CAE  CAF  aromatic  1.378  0.020  1.378
 6Y0  CAQ  OAK  single    1.352  0.020  1.352
 6Y0  CAQ  CAP  aromatic  1.397  0.020  1.397
 6Y0  OAK  CAO  single    1.358  0.020  1.358
 6Y0  CAF  CAP  aromatic  1.398  0.020  1.398
 6Y0  CAP  CAM  single    1.445  0.020  1.445
 6Y0  CAO  OAB  double    1.208  0.020  1.208
 6Y0  CAO  CAG  single    1.442  0.020  1.442
 6Y0  CAG  CAM  double    1.352  0.020  1.352
 6Y0  CAM  CAJ  single    1.497  0.020  1.497
 6Y0  CAI  CAJ  single    1.533  0.020  1.533
 6Y0  CAI  CAH  single    1.524  0.020  1.524
 6Y0  CAA  CAH  single    1.522  0.020  1.522
 6Y0  CAA  H1   single    0.970  0.020  1.090
 6Y0  CAA  H2   single    0.970  0.020  1.090
 6Y0  CAA  H3   single    0.970  0.020  1.090
 6Y0  CAH  H4   single    0.970  0.020  1.090
 6Y0  CAH  H5   single    0.970  0.020  1.090
 6Y0  CAI  H6   single    0.970  0.020  1.090
 6Y0  CAI  H7   single    0.970  0.020  1.090
 6Y0  CAJ  H8   single    0.970  0.020  1.090
 6Y0  CAJ  H9   single    0.970  0.020  1.090
 6Y0  CAG  H10  single    0.930  0.020  1.080
 6Y0  CAF  H11  single    0.930  0.020  1.080
 6Y0  CAE  H12  single    0.930  0.020  1.080
 6Y0  OAC  H13  single    0.850  0.020  0.980
 6Y0  OAD  H14  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
 6Y0  H3   CAA  H2   107.64  3.000
 6Y0  H3   CAA  H1   107.68  3.000
 6Y0  H2   CAA  H1   107.61  3.000
 6Y0  H3   CAA  CAH  111.49  3.000
 6Y0  H2   CAA  CAH  110.98  3.000
 6Y0  H1   CAA  CAH  111.26  3.000
 6Y0  H5   CAH  H4   106.21  3.000
 6Y0  H5   CAH  CAI  109.29  3.000
 6Y0  H4   CAH  CAI  109.29  3.000
 6Y0  H5   CAH  CAA  109.62  3.000
 6Y0  H4   CAH  CAA  109.89  3.000
 6Y0  CAI  CAH  CAA  112.35  3.000
 6Y0  H7   CAI  H6   106.26  3.000
 6Y0  H7   CAI  CAJ  109.00  3.000
 6Y0  H6   CAI  CAJ  110.24  3.000
 6Y0  H7   CAI  CAH  109.60  3.000
 6Y0  H6   CAI  CAH  109.46  3.000
 6Y0  CAJ  CAI  CAH  112.10  3.000
 6Y0  H9   CAJ  H8   106.63  3.000
 6Y0  H9   CAJ  CAM  110.25  3.000
 6Y0  H8   CAJ  CAM  108.97  3.000
 6Y0  H9   CAJ  CAI  109.81  3.000
 6Y0  H8   CAJ  CAI  109.02  3.000
 6Y0  CAM  CAJ  CAI  112.00  3.000
 6Y0  CAP  CAM  CAG  118.79  3.000
 6Y0  CAG  CAM  CAJ  120.53  3.000
 6Y0  CAP  CAM  CAJ  120.64  3.000
 6Y0  H10  CAG  CAO  116.44  3.000
 6Y0  H10  CAG  CAM  121.08  3.000
 6Y0  CAO  CAG  CAM  122.48  3.000
 6Y0  OAK  CAO  OAB  117.07  3.000
 6Y0  OAB  CAO  CAG  126.16  3.000
 6Y0  OAK  CAO  CAG  116.77  3.000
 6Y0  CAQ  OAK  CAO  122.67  3.000
 6Y0  CAN  CAQ  CAP  122.23  3.000
 6Y0  CAP  CAQ  OAK  121.82  3.000
 6Y0  CAN  CAQ  OAK  115.96  3.000
 6Y0  CAF  CAP  CAQ  118.06  3.000
 6Y0  CAF  CAP  CAM  124.47  3.000
 6Y0  CAQ  CAP  CAM  117.47  3.000
 6Y0  H11  CAF  CAE  119.01  3.000
 6Y0  H11  CAF  CAP  120.31  3.000
 6Y0  CAE  CAF  CAP  120.68  3.000
 6Y0  H12  CAE  CAL  119.60  3.000
 6Y0  H12  CAE  CAF  120.03  3.000
 6Y0  CAL  CAE  CAF  120.37  3.000
 6Y0  CAN  CAL  OAC  115.78  3.000
 6Y0  CAN  CAL  CAE  120.39  3.000
 6Y0  OAC  CAL  CAE  123.83  3.000
 6Y0  H13  OAC  CAL  111.23  3.000
 6Y0  OAD  CAN  CAL  123.12  3.000
 6Y0  CAL  CAN  CAQ  118.27  3.000
 6Y0  OAD  CAN  CAQ  118.61  3.000
 6Y0  H14  OAD  CAN  110.44  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
 6Y0  CONST_01  CAE  CAL  CAN  CAQ     0.00   0.0  0
 6Y0  CONST_02  CAE  CAF  CAP  CAQ     0.00   0.0  0
 6Y0  CONST_03  CAL  CAN  CAQ  CAP     0.00   0.0  0
 6Y0  CONST_04  CAL  CAE  CAF  CAP     0.00   0.0  0
 6Y0  CONST_05  CAN  CAL  CAE  CAF     0.00   0.0  0
 6Y0  CONST_06  CAN  CAQ  CAP  CAF     0.00   0.0  0
 6Y0  CONST_07  OAD  CAN  CAQ  OAK     0.00   0.0  0
 6Y0  CONST_08  OAC  CAL  CAN  CAQ   180.00   0.0  0
 6Y0  CONST_09  OAD  CAN  CAQ  CAP   180.00   0.0  0
 6Y0  CONST_10  OAC  CAL  CAE  CAF   180.00   0.0  0
 6Y0  CONST_11  OAD  CAN  CAL  CAE   180.00   0.0  0
 6Y0  CONST_12  H11  CAF  CAP  CAM     0.00   0.0  0
 6Y0  CONST_13  H12  CAE  CAF  CAP   180.00   0.0  0
 6Y0  Var_01    OAK  CAO  CAG  CAM     0.09  30.0  1
 6Y0  Var_02    CAQ  CAP  CAM  CAG    -0.82  30.0  1
 6Y0  Var_03    CAN  CAQ  OAK  CAO  -179.43  30.0  1
 6Y0  Var_04    CAP  CAM  CAG  CAO     0.64  30.0  1
 6Y0  Var_05    CAM  CAJ  CAI  CAH  -178.87  30.0  3
 6Y0  Var_06    CAJ  CAI  CAH  CAA  -179.23  30.0  1
 6Y0  Var_07    H1   CAA  CAH  CAI   -58.55  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
 6Y0  plan-1  CAG  0.020
 6Y0  plan-1  CAO  0.020
 6Y0  plan-1  OAB  0.020
 6Y0  plan-1  OAK  0.020
 6Y0  plan-2  CAM  0.020
 6Y0  plan-2  OAK  0.020
 6Y0  plan-2  CAQ  0.020
 6Y0  plan-2  CAP  0.020
 6Y0  plan-2  CAF  0.020
 6Y0  plan-2  CAE  0.020
 6Y0  plan-2  CAL  0.020
 6Y0  plan-2  OAC  0.020
 6Y0  plan-2  CAN  0.020
 6Y0  plan-2  OAD  0.020
 6Y0  plan-2  H11  0.020
 6Y0  plan-2  H12  0.020

