# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:04:25 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O
#
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
 5BQ  5BQ  2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione  ligand  34  21  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5BQ
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
 5BQ  OAB  O   O     0  -0.363   3.2689   1.4290   1.1435
 5BQ  CAN  C   C     0   0.462   3.5286   0.2869   0.8673
 5BQ  CAL  C   CH2   0  -0.568   4.7127  -0.4676   1.3954
 5BQ  CAK  C   CH2   0  -0.466   5.4730  -1.1504   0.2607
 5BQ  CAM  C   CH2   0  -0.569   4.5779  -2.0900  -0.5430
 5BQ  CAO  C   C     0   0.457   3.3612  -1.3858  -1.0671
 5BQ  OAC  O   O     0  -0.368   2.9470  -1.4959  -2.1929
 5BQ  CAT  C   CH1   0  -0.696   2.6107  -0.5339  -0.0442
 5BQ  CAP  C   C     0   0.445   1.5760   0.3563  -0.7034
 5BQ  OAD  O   O     0  -0.336   1.9077   1.2171  -1.4743
 5BQ  CAS  C   CR6   0   0.047   0.1431   0.1192  -0.3621
 5BQ  CAQ  C   CR6   0  -0.068  -0.7588   1.1580  -0.1277
 5BQ  CLA  CL  CL    0  -0.084  -0.2494   2.8041  -0.1025
 5BQ  CAJ  C   CR16  0  -0.171  -2.0902   0.8926   0.1501
 5BQ  CAR  C   CR6   0  -0.213  -2.5214  -0.4236   0.1583
 5BQ  SAU  S   S     0   1.221  -4.2369  -0.7662   0.5046
 5BQ  OAE  O   OS    0  -0.658  -4.3187  -2.1234   1.0344
 5BQ  OAF  O   OS    0  -0.658  -4.7680   0.3396   1.2957
 5BQ  CAA  C   CH3   0  -0.790  -4.9944  -0.7308  -1.1013
 5BQ  CAH  C   CR16  0  -0.205  -1.6546  -1.4773  -0.0794
 5BQ  CAI  C   CR16  0  -0.278  -0.3237  -1.1921  -0.3269
 5BQ  H1   H   HCH2  0   0.286   5.3564   0.2111   1.9540
 5BQ  H2   H   HCH2  0   0.281   4.3413  -1.2255   2.0940
 5BQ  H3   H   HCH2  0   0.258   5.9064  -0.3962  -0.4000
 5BQ  H4   H   HCH2  0   0.278   6.3038  -1.7187   0.6768
 5BQ  H5   H   HCH2  0   0.287   5.1185  -2.5381  -1.3762
 5BQ  H6   H   HCH2  0   0.283   4.2331  -2.9074   0.1010
 5BQ  H7   H   HCH1  0   0.369   2.1443  -1.2572   0.6404
 5BQ  H8   H   HCR6  0   0.312  -2.7713   1.7069   0.3571
 5BQ  H9   H   HCH3  0   0.301  -4.5424  -1.4914  -1.7333
 5BQ  H10  H   HCH3  0   0.317  -6.0546  -0.9403  -0.9614
 5BQ  H11  H   HCH3  0   0.300  -4.8634   0.2559  -1.5391
 5BQ  H12  H   HCR6  0   0.299  -1.9937  -2.5035  -0.0633
 5BQ  H13  H   HCR6  0   0.289   0.3566  -2.0137  -0.5096

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
 5BQ  CAM  CAK  single    1.526  0.020  1.526
 5BQ  CAM  CAO  single    1.500  0.020  1.500
 5BQ  CAK  CAL  single    1.527  0.020  1.527
 5BQ  CAL  CAN  single    1.500  0.020  1.500
 5BQ  CAO  OAC  double    1.205  0.020  1.205
 5BQ  CAO  CAT  single    1.528  0.020  1.528
 5BQ  CAN  CAT  single    1.532  0.020  1.532
 5BQ  CAN  OAB  double    1.203  0.020  1.203
 5BQ  CAT  CAP  single    1.516  0.020  1.516
 5BQ  CLA  CAQ  single    1.723  0.020  1.723
 5BQ  CAP  OAD  double    1.202  0.020  1.202
 5BQ  CAP  CAS  single    1.492  0.020  1.492
 5BQ  CAQ  CAS  aromatic  1.396  0.020  1.396
 5BQ  CAQ  CAJ  aromatic  1.386  0.020  1.386
 5BQ  CAS  CAI  aromatic  1.392  0.020  1.392
 5BQ  CAJ  CAR  aromatic  1.385  0.020  1.385
 5BQ  CAI  CAH  aromatic  1.383  0.020  1.383
 5BQ  OAF  SAU  double    1.460  0.020  1.460
 5BQ  CAR  CAH  aromatic  1.385  0.020  1.385
 5BQ  CAR  SAU  single    1.783  0.020  1.783
 5BQ  SAU  OAE  double    1.459  0.020  1.459
 5BQ  SAU  CAA  single    1.776  0.020  1.776
 5BQ  CAL  H1   single    0.970  0.020  1.090
 5BQ  CAL  H2   single    0.970  0.020  1.090
 5BQ  CAK  H3   single    0.970  0.020  1.090
 5BQ  CAK  H4   single    0.970  0.020  1.090
 5BQ  CAM  H5   single    0.970  0.020  1.090
 5BQ  CAM  H6   single    0.970  0.020  1.090
 5BQ  CAT  H7   single    0.970  0.020  1.090
 5BQ  CAJ  H8   single    0.930  0.020  1.080
 5BQ  CAA  H9   single    0.970  0.020  1.090
 5BQ  CAA  H10  single    0.970  0.020  1.090
 5BQ  CAA  H11  single    0.970  0.020  1.090
 5BQ  CAH  H12  single    0.930  0.020  1.080
 5BQ  CAI  H13  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
 5BQ  CAT  CAN  CAL  114.39  3.000
 5BQ  CAT  CAN  OAB  121.04  3.000
 5BQ  CAL  CAN  OAB  124.54  3.000
 5BQ  H2   CAL  H1   107.71  3.000
 5BQ  H2   CAL  CAK  109.47  3.000
 5BQ  H1   CAL  CAK  111.43  3.000
 5BQ  H2   CAL  CAN  107.75  3.000
 5BQ  H1   CAL  CAN  109.48  3.000
 5BQ  CAK  CAL  CAN  110.87  3.000
 5BQ  H4   CAK  H3   106.78  3.000
 5BQ  H4   CAK  CAM  109.11  3.000
 5BQ  H3   CAK  CAM  109.83  3.000
 5BQ  H4   CAK  CAL  109.22  3.000
 5BQ  H3   CAK  CAL  109.77  3.000
 5BQ  CAM  CAK  CAL  111.99  3.000
 5BQ  H6   CAM  H5   107.38  3.000
 5BQ  H6   CAM  CAO  107.47  3.000
 5BQ  H5   CAM  CAO  109.17  3.000
 5BQ  H6   CAM  CAK  109.52  3.000
 5BQ  H5   CAM  CAK  111.39  3.000
 5BQ  CAO  CAM  CAK  111.75  3.000
 5BQ  CAT  CAO  OAC  120.51  3.000
 5BQ  CAT  CAO  CAM  115.22  3.000
 5BQ  OAC  CAO  CAM  124.22  3.000
 5BQ  H7   CAT  CAP  111.56  3.000
 5BQ  H7   CAT  CAO  104.97  3.000
 5BQ  CAP  CAT  CAO  111.81  3.000
 5BQ  H7   CAT  CAN  103.66  3.000
 5BQ  CAP  CAT  CAN  110.68  3.000
 5BQ  CAO  CAT  CAN  113.75  3.000
 5BQ  CAS  CAP  OAD  121.70  3.000
 5BQ  CAS  CAP  CAT  117.57  3.000
 5BQ  OAD  CAP  CAT  120.73  3.000
 5BQ  CAI  CAS  CAQ  118.69  3.000
 5BQ  CAI  CAS  CAP  118.52  3.000
 5BQ  CAQ  CAS  CAP  122.74  3.000
 5BQ  CAJ  CAQ  CLA  117.65  3.000
 5BQ  CAJ  CAQ  CAS  120.80  3.000
 5BQ  CLA  CAQ  CAS  121.49  3.000
 5BQ  H8   CAJ  CAR  121.22  3.000
 5BQ  H8   CAJ  CAQ  119.94  3.000
 5BQ  CAR  CAJ  CAQ  118.83  3.000
 5BQ  CAH  CAR  SAU  119.29  3.000
 5BQ  SAU  CAR  CAJ  118.89  3.000
 5BQ  CAH  CAR  CAJ  121.81  3.000
 5BQ  CAA  SAU  OAF  108.65  3.000
 5BQ  CAA  SAU  OAE  108.84  3.000
 5BQ  OAF  SAU  OAE  119.17  3.000
 5BQ  CAA  SAU  CAR  103.35  3.000
 5BQ  OAE  SAU  CAR  107.64  3.000
 5BQ  OAF  SAU  CAR  108.05  3.000
 5BQ  H11  CAA  H10  110.09  3.000
 5BQ  H11  CAA  H9   110.53  3.000
 5BQ  H10  CAA  H9   110.15  3.000
 5BQ  H11  CAA  SAU  109.32  3.000
 5BQ  H10  CAA  SAU  107.16  3.000
 5BQ  H9   CAA  SAU  109.53  3.000
 5BQ  H12  CAH  CAI  120.02  3.000
 5BQ  H12  CAH  CAR  121.56  3.000
 5BQ  CAI  CAH  CAR  118.42  3.000
 5BQ  H13  CAI  CAH  118.58  3.000
 5BQ  H13  CAI  CAS  120.00  3.000
 5BQ  CAH  CAI  CAS  121.41  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
 5BQ  CONST_01  CAR  CAJ  CAQ  CAS    0.00   0.0  0
 5BQ  CONST_02  CAR  CAH  CAI  CAS    0.00   0.0  0
 5BQ  CONST_03  CAH  CAI  CAS  CAQ    0.00   0.0  0
 5BQ  CONST_04  CAH  CAR  CAJ  CAQ    0.00   0.0  0
 5BQ  CONST_05  CAI  CAS  CAQ  CAJ    0.00   0.0  0
 5BQ  CONST_06  CAI  CAH  CAR  CAJ    0.00   0.0  0
 5BQ  CONST_07  CAJ  CAQ  CAS  CAP  180.00   0.0  0
 5BQ  CONST_08  CAH  CAI  CAS  CAP  180.00   0.0  0
 5BQ  CONST_09  SAU  CAR  CAJ  CAQ  180.00   0.0  0
 5BQ  CONST_10  CAI  CAS  CAQ  CLA  180.00   0.0  0
 5BQ  CONST_11  CAR  CAJ  CAQ  CLA  180.00   0.0  0
 5BQ  CONST_12  CAI  CAH  CAR  SAU  180.00   0.0  0
 5BQ  CONST_13  H8   CAJ  CAQ  CAS  180.00   0.0  0
 5BQ  CONST_14  H12  CAH  CAI  CAS  180.00   0.0  0
 5BQ  CONST_15  H13  CAI  CAS  CAQ  180.00   0.0  0
 5BQ  Var_01    CAM  CAK  CAL  CAN  -56.98  30.0  1
 5BQ  Var_02    CAO  CAM  CAK  CAL   55.09  30.0  1
 5BQ  Var_03    CAT  CAO  CAM  CAK  -47.70  30.0  1
 5BQ  Var_04    CAT  CAN  CAL  CAK   51.44  30.0  1
 5BQ  Var_05    CAQ  CAS  CAP  CAT  138.10  30.0  2
 5BQ  Var_06    OAF  SAU  CAR  CAJ  -25.23  30.0  2
 5BQ  Var_07    H9   CAA  SAU  CAR   60.21  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5BQ  chir_01  CAT  CAO  CAN  CAP  negativ

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
 5BQ  plan-1  CAP  0.020
 5BQ  plan-1  CAS  0.020
 5BQ  plan-1  CAQ  0.020
 5BQ  plan-1  CLA  0.020
 5BQ  plan-1  CAJ  0.020
 5BQ  plan-1  CAR  0.020
 5BQ  plan-1  SAU  0.020
 5BQ  plan-1  CAH  0.020
 5BQ  plan-1  CAI  0.020
 5BQ  plan-1  H8   0.020
 5BQ  plan-1  H12  0.020
 5BQ  plan-1  H13  0.020
 5BQ  plan-2  CAM  0.020
 5BQ  plan-2  CAO  0.020
 5BQ  plan-2  OAC  0.020
 5BQ  plan-2  CAT  0.020
 5BQ  plan-3  CAT  0.020
 5BQ  plan-3  CAP  0.020
 5BQ  plan-3  OAD  0.020
 5BQ  plan-3  CAS  0.020
 5BQ  plan-4  OAB  0.020
 5BQ  plan-4  CAN  0.020
 5BQ  plan-4  CAL  0.020
 5BQ  plan-4  CAT  0.020

