# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:33:55 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=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
 3WQ  3WQ  1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone  ligand  47  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3WQ
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
 3WQ  CAA  C  CH3   0  -0.674   6.4209   1.7114  -0.1326
 3WQ  CAO  C  CH2   0  -0.459   5.8780   0.2930  -0.2469
 3WQ  CAP  C  CH2   0  -0.176   4.3782   0.2698  -0.0467
 3WQ  OAQ  O  O2    0  -0.462   3.9318  -1.0788  -0.1446
 3WQ  CAS  C  CR6   0   0.503   2.6352  -1.3401   0.0229
 3WQ  CAN  C  CR16  0  -0.550   1.6640  -0.4070   0.2849
 3WQ  CAX  C  CR56  0   0.457   0.3338  -0.8302   0.4402
 3WQ  CAK  C  CR16  0  -0.450   2.2665  -2.7082  -0.0900
 3WQ  CAL  C  CR16  0   0.029   0.9755  -3.0899   0.0532
 3WQ  NAY  N  N     0  -0.615   0.0097  -2.1628   0.3152
 3WQ  CAU  C  CR5   0   0.217  -1.3655  -2.3176   0.4890
 3WQ  CAR  C  C     0   0.331  -2.0674  -3.5733   0.4187
 3WQ  OAD  O  O     0  -0.448  -1.5013  -4.6430   0.2236
 3WQ  CAB  C  CH3   0  -0.789  -3.5673  -3.5131   0.5681
 3WQ  CAM  C  CR15  0  -0.347  -1.8813  -1.0472   0.7149
 3WQ  CAV  C  CR5   0  -0.079  -0.8495  -0.1150   0.6875
 3WQ  CAT  C  CR6   0   0.145  -0.8912   1.3321   0.9404
 3WQ  CAI  C  CR16  0  -0.312  -0.2094   1.8270   2.0530
 3WQ  CAG  C  CR16  0  -0.220  -0.1863   3.1805   2.3499
 3WQ  CAH  C  CR16  0  -0.255  -0.8478   4.0824   1.5307
 3WQ  CAJ  C  CR16  0  -0.228  -1.5176   3.6241   0.4078
 3WQ  CAW  C  CR6   0  -0.281  -1.5356   2.2652   0.1175
 3WQ  SAZ  S  S     0   1.199  -2.4262   1.7819  -1.3536
 3WQ  OAE  O  OS    0  -0.660  -3.5032   0.8649  -0.9883
 3WQ  OAF  O  OS    0  -0.669  -2.7935   3.0081  -2.0624
 3WQ  CAC  C  CH3   0  -0.795  -1.2447   0.9205  -2.3659
 3WQ  H1   H  HCH3  0   0.225   5.9765   2.3709  -0.8798
 3WQ  H2   H  HCH3  0   0.225   6.2164   2.1381   0.8507
 3WQ  H3   H  HCH3  0   0.241   7.5000   1.7265  -0.2813
 3WQ  H4   H  HCH2  0   0.235   6.1208  -0.1201  -1.2289
 3WQ  H5   H  HCH2  0   0.235   6.3546  -0.3481   0.4985
 3WQ  H6   H  HCH2  0   0.227   4.1166   0.6793   0.9355
 3WQ  H7   H  HCH2  0   0.229   3.8817   0.8832  -0.8070
 3WQ  H8   H  HCR6  0   0.289   1.8712   0.6495   0.3771
 3WQ  H9   H  HCR6  0   0.290   3.0178  -3.4581  -0.2938
 3WQ  H10  H  HCR6  0   0.324   0.6594  -4.1149  -0.0314
 3WQ  H11  H  HCH3  0   0.270  -4.0188  -3.1972  -0.3749
 3WQ  H12  H  HCH3  0   0.264  -3.9544  -4.4995   0.8148
 3WQ  H13  H  HCH3  0   0.256  -3.8881  -2.8085   1.3331
 3WQ  H14  H  HCR5  0   0.267  -2.9178  -0.8279   0.9075
 3WQ  H15  H  HCR6  0   0.268   0.3020   1.1268   2.7014
 3WQ  H16  H  HCR6  0   0.273   0.3444   3.5280   3.2262
 3WQ  H17  H  HCR6  0   0.273  -0.8393   5.1398   1.7568
 3WQ  H18  H  HCR6  0   0.287  -2.0164   4.3293  -0.2415
 3WQ  H19  H  HCH3  0   0.300  -0.9581  -0.0160  -1.8980
 3WQ  H20  H  HCH3  0   0.316  -1.7415   0.7234  -3.3155
 3WQ  H21  H  HCH3  0   0.297  -0.3754   1.5546  -2.5230

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
 3WQ  CAG  CAI  aromatic  1.386  0.020  1.386
 3WQ  CAG  CAH  aromatic  1.386  0.020  1.386
 3WQ  CAI  CAT  aromatic  1.396  0.020  1.396
 3WQ  OAD  CAR  double    1.226  0.020  1.226
 3WQ  CAK  CAL  aromatic  1.354  0.020  1.354
 3WQ  CAK  CAS  aromatic  1.421  0.020  1.421
 3WQ  CAL  NAY  aromatic  1.364  0.020  1.364
 3WQ  OAQ  CAS  single    1.333  0.020  1.333
 3WQ  OAQ  CAP  single    1.424  0.020  1.424
 3WQ  CAR  CAB  single    1.509  0.020  1.509
 3WQ  CAR  CAU  single    1.440  0.020  1.440
 3WQ  CAS  CAN  aromatic  1.372  0.020  1.372
 3WQ  NAY  CAU  aromatic  1.395  0.020  1.395
 3WQ  NAY  CAX  aromatic  1.377  0.020  1.377
 3WQ  CAU  CAM  aromatic  1.390  0.020  1.390
 3WQ  CAP  CAO  single    1.513  0.020  1.513
 3WQ  CAN  CAX  aromatic  1.405  0.020  1.405
 3WQ  CAO  CAA  single    1.523  0.020  1.523
 3WQ  CAX  CAV  aromatic  1.405  0.020  1.405
 3WQ  CAM  CAV  aromatic  1.391  0.020  1.391
 3WQ  CAV  CAT  single    1.470  0.020  1.470
 3WQ  CAH  CAJ  aromatic  1.385  0.020  1.385
 3WQ  CAT  CAW  aromatic  1.401  0.020  1.401
 3WQ  CAJ  CAW  aromatic  1.390  0.020  1.390
 3WQ  CAW  SAZ  single    1.786  0.020  1.786
 3WQ  SAZ  CAC  single    1.778  0.020  1.778
 3WQ  SAZ  OAF  double    1.463  0.020  1.463
 3WQ  SAZ  OAE  double    1.461  0.020  1.461
 3WQ  CAA  H1   single    0.970  0.020  1.090
 3WQ  CAA  H2   single    0.970  0.020  1.090
 3WQ  CAA  H3   single    0.970  0.020  1.090
 3WQ  CAO  H4   single    0.970  0.020  1.090
 3WQ  CAO  H5   single    0.970  0.020  1.090
 3WQ  CAP  H6   single    0.970  0.020  1.090
 3WQ  CAP  H7   single    0.970  0.020  1.090
 3WQ  CAN  H8   single    0.930  0.020  1.080
 3WQ  CAK  H9   single    0.930  0.020  1.080
 3WQ  CAL  H10  single    0.930  0.020  1.080
 3WQ  CAB  H11  single    0.970  0.020  1.090
 3WQ  CAB  H12  single    0.970  0.020  1.090
 3WQ  CAB  H13  single    0.970  0.020  1.090
 3WQ  CAM  H14  single    0.930  0.020  1.080
 3WQ  CAI  H15  single    0.930  0.020  1.080
 3WQ  CAG  H16  single    0.930  0.020  1.080
 3WQ  CAH  H17  single    0.930  0.020  1.080
 3WQ  CAJ  H18  single    0.930  0.020  1.080
 3WQ  CAC  H19  single    0.970  0.020  1.090
 3WQ  CAC  H20  single    0.970  0.020  1.090
 3WQ  CAC  H21  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
 3WQ  H3   CAA  H2   107.65  3.000
 3WQ  H3   CAA  H1   107.55  3.000
 3WQ  H2   CAA  H1   107.72  3.000
 3WQ  H3   CAA  CAO  110.84  3.000
 3WQ  H2   CAA  CAO  111.41  3.000
 3WQ  H1   CAA  CAO  111.48  3.000
 3WQ  H5   CAO  H4   107.12  3.000
 3WQ  H5   CAO  CAP  109.45  3.000
 3WQ  H4   CAO  CAP  109.48  3.000
 3WQ  H5   CAO  CAA  109.86  3.000
 3WQ  H4   CAO  CAA  109.89  3.000
 3WQ  CAP  CAO  CAA  110.96  3.000
 3WQ  H7   CAP  H6   107.73  3.000
 3WQ  H7   CAP  OAQ  109.90  3.000
 3WQ  H6   CAP  OAQ  109.92  3.000
 3WQ  H7   CAP  CAO  110.41  3.000
 3WQ  H6   CAP  CAO  110.46  3.000
 3WQ  OAQ  CAP  CAO  108.43  3.000
 3WQ  CAS  OAQ  CAP  118.81  3.000
 3WQ  CAK  CAS  CAN  119.08  3.000
 3WQ  CAN  CAS  OAQ  125.39  3.000
 3WQ  CAK  CAS  OAQ  115.53  3.000
 3WQ  H8   CAN  CAX  117.83  3.000
 3WQ  H8   CAN  CAS  123.05  3.000
 3WQ  CAX  CAN  CAS  119.12  3.000
 3WQ  CAV  CAX  NAY  108.09  3.000
 3WQ  CAV  CAX  CAN  131.60  3.000
 3WQ  NAY  CAX  CAN  120.29  3.000
 3WQ  H9   CAK  CAL  119.15  3.000
 3WQ  H9   CAK  CAS  120.16  3.000
 3WQ  CAL  CAK  CAS  120.69  3.000
 3WQ  H10  CAL  NAY  117.03  3.000
 3WQ  H10  CAL  CAK  122.71  3.000
 3WQ  NAY  CAL  CAK  120.25  3.000
 3WQ  CAU  NAY  CAL  130.28  3.000
 3WQ  CAU  NAY  CAX  109.16  3.000
 3WQ  CAL  NAY  CAX  120.56  3.000
 3WQ  CAM  CAU  CAR  128.62  3.000
 3WQ  CAM  CAU  NAY  106.54  3.000
 3WQ  CAR  CAU  NAY  124.83  3.000
 3WQ  CAB  CAR  OAD  120.65  3.000
 3WQ  CAB  CAR  CAU  116.41  3.000
 3WQ  OAD  CAR  CAU  122.93  3.000
 3WQ  H13  CAB  H12  108.83  3.000
 3WQ  H13  CAB  H11  107.33  3.000
 3WQ  H12  CAB  H11  108.11  3.000
 3WQ  H13  CAB  CAR  112.86  3.000
 3WQ  H12  CAB  CAR  109.87  3.000
 3WQ  H11  CAB  CAR  109.70  3.000
 3WQ  H14  CAM  CAV  125.53  3.000
 3WQ  H14  CAM  CAU  124.93  3.000
 3WQ  CAV  CAM  CAU  109.52  3.000
 3WQ  CAT  CAV  CAM  129.46  3.000
 3WQ  CAT  CAV  CAX  123.75  3.000
 3WQ  CAM  CAV  CAX  106.69  3.000
 3WQ  CAW  CAT  CAI  117.17  3.000
 3WQ  CAW  CAT  CAV  124.59  3.000
 3WQ  CAI  CAT  CAV  118.20  3.000
 3WQ  H15  CAI  CAG  119.70  3.000
 3WQ  H15  CAI  CAT  118.61  3.000
 3WQ  CAG  CAI  CAT  121.69  3.000
 3WQ  H16  CAG  CAH  120.25  3.000
 3WQ  H16  CAG  CAI  119.70  3.000
 3WQ  CAH  CAG  CAI  120.05  3.000
 3WQ  H17  CAH  CAJ  119.78  3.000
 3WQ  H17  CAH  CAG  120.58  3.000
 3WQ  CAJ  CAH  CAG  119.63  3.000
 3WQ  H18  CAJ  CAW  120.44  3.000
 3WQ  H18  CAJ  CAH  119.62  3.000
 3WQ  CAW  CAJ  CAH  119.93  3.000
 3WQ  SAZ  CAW  CAJ  116.29  3.000
 3WQ  SAZ  CAW  CAT  122.20  3.000
 3WQ  CAJ  CAW  CAT  121.51  3.000
 3WQ  CAC  SAZ  OAF  107.28  3.000
 3WQ  OAF  SAZ  OAE  117.52  3.000
 3WQ  CAC  SAZ  OAE  109.15  3.000
 3WQ  OAE  SAZ  CAW  109.36  3.000
 3WQ  OAF  SAZ  CAW  107.30  3.000
 3WQ  CAC  SAZ  CAW  105.58  3.000
 3WQ  H21  CAC  H20  110.13  3.000
 3WQ  H21  CAC  H19  110.75  3.000
 3WQ  H20  CAC  H19  109.87  3.000
 3WQ  H21  CAC  SAZ  109.32  3.000
 3WQ  H20  CAC  SAZ  106.31  3.000
 3WQ  H19  CAC  SAZ  110.36  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
 3WQ  CONST_01  NAY  CAL  CAK  CAS     0.00   0.0  0
 3WQ  CONST_02  NAY  CAX  CAN  CAS     0.00   0.0  0
 3WQ  CONST_03  CAV  CAX  CAN  CAS   180.00   0.0  0
 3WQ  CONST_04  CAL  CAK  CAS  CAN     0.00   0.0  0
 3WQ  CONST_05  CAL  NAY  CAX  CAN     0.00   0.0  0
 3WQ  CONST_06  CAU  NAY  CAX  CAN   180.00   0.0  0
 3WQ  CONST_07  CAM  CAV  CAX  CAN   180.00   0.0  0
 3WQ  CONST_08  CAT  CAV  CAX  CAN     0.00   0.0  0
 3WQ  CONST_09  CAK  CAL  NAY  CAX     0.00   0.0  0
 3WQ  CONST_10  CAM  CAU  NAY  CAX     0.00   0.0  0
 3WQ  CONST_11  CAK  CAS  CAN  CAX     0.00   0.0  0
 3WQ  CONST_12  CAU  CAM  CAV  CAX     0.00   0.0  0
 3WQ  CONST_15  CAU  NAY  CAL  CAK   180.00   0.0  0
 3WQ  CONST_16  CAM  CAU  NAY  CAL   180.00   0.0  0
 3WQ  CONST_17  CAV  CAX  NAY  CAL   180.00   0.0  0
 3WQ  CONST_18  CAV  CAM  CAU  NAY     0.00   0.0  0
 3WQ  CONST_19  CAM  CAV  CAX  NAY     0.00   0.0  0
 3WQ  CONST_20  CAT  CAV  CAX  NAY   180.00   0.0  0
 3WQ  CONST_21  CAV  CAX  NAY  CAU     0.00   0.0  0
 3WQ  CONST_22  CAT  CAV  CAM  CAU   180.00   0.0  0
 3WQ  CONST_25  CAG  CAI  CAT  CAV   180.00   0.0  0
 3WQ  CONST_26  CAJ  CAW  CAT  CAV   180.00   0.0  0
 3WQ  CONST_27  CAH  CAG  CAI  CAT     0.00   0.0  0
 3WQ  CONST_28  CAH  CAJ  CAW  CAT     0.00   0.0  0
 3WQ  CONST_29  CAJ  CAH  CAG  CAI     0.00   0.0  0
 3WQ  CONST_30  CAJ  CAW  CAT  CAI     0.00   0.0  0
 3WQ  CONST_31  CAW  CAT  CAI  CAG     0.00   0.0  0
 3WQ  CONST_32  CAW  CAJ  CAH  CAG     0.00   0.0  0
 3WQ  CONST_33  CAL  CAK  CAS  OAQ   180.00   0.0  0
 3WQ  CONST_34  CAX  CAN  CAS  OAQ   180.00   0.0  0
 3WQ  CONST_35  CAR  CAU  NAY  CAX   180.00   0.0  0
 3WQ  CONST_36  CAR  CAU  NAY  CAL     0.00   0.0  0
 3WQ  CONST_37  CAV  CAM  CAU  CAR   180.00   0.0  0
 3WQ  CONST_38  SAZ  CAW  CAT  CAV     0.00   0.0  0
 3WQ  CONST_39  SAZ  CAW  CAT  CAI   180.00   0.0  0
 3WQ  CONST_40  SAZ  CAW  CAJ  CAH   180.00   0.0  0
 3WQ  CONST_41  H10  CAL  CAK  CAS   180.00   0.0  0
 3WQ  CONST_42  H9   CAK  CAS  CAN   180.00   0.0  0
 3WQ  CONST_43  H14  CAM  CAV  CAX   180.00   0.0  0
 3WQ  CONST_44  H8   CAN  CAS  CAK   180.00   0.0  0
 3WQ  CONST_45  H15  CAI  CAT  CAV     0.00   0.0  0
 3WQ  CONST_46  H16  CAG  CAI  CAT   180.00   0.0  0
 3WQ  CONST_47  H18  CAJ  CAW  CAT   180.00   0.0  0
 3WQ  CONST_48  H17  CAH  CAG  CAI   180.00   0.0  0
 3WQ  Var_01    CAK  CAS  OAQ  CAP   179.98  30.0  2
 3WQ  Var_02    OAD  CAR  CAU  NAY     1.61  30.0  2
 3WQ  Var_03    CAC  SAZ  CAW  CAT   -57.59  30.0  2
 3WQ  Var_04    H6   CAP  OAQ  CAS    58.07  30.0  3
 3WQ  Var_05    H11  CAB  CAR  CAU    79.16  30.0  3
 3WQ  Var_06    H19  CAC  SAZ  CAW    67.42  30.0  3
 3WQ  Var_07    OAQ  CAP  CAO  CAA  -179.16  30.0  1
 3WQ  Var_08    H1   CAA  CAO  CAP   -59.98  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
 3WQ  plan-1  CAV  0.020
 3WQ  plan-1  CAT  0.020
 3WQ  plan-1  CAI  0.020
 3WQ  plan-1  CAG  0.020
 3WQ  plan-1  CAH  0.020
 3WQ  plan-1  CAJ  0.020
 3WQ  plan-1  CAW  0.020
 3WQ  plan-1  SAZ  0.020
 3WQ  plan-1  H15  0.020
 3WQ  plan-1  H16  0.020
 3WQ  plan-1  H17  0.020
 3WQ  plan-1  H18  0.020
 3WQ  plan-2  OAQ  0.020
 3WQ  plan-2  CAS  0.020
 3WQ  plan-2  CAN  0.020
 3WQ  plan-2  CAX  0.020
 3WQ  plan-2  CAK  0.020
 3WQ  plan-2  CAL  0.020
 3WQ  plan-2  NAY  0.020
 3WQ  plan-2  CAU  0.020
 3WQ  plan-2  CAR  0.020
 3WQ  plan-2  CAM  0.020
 3WQ  plan-2  CAV  0.020
 3WQ  plan-2  CAT  0.020
 3WQ  plan-2  H8   0.020
 3WQ  plan-2  H9   0.020
 3WQ  plan-2  H10  0.020
 3WQ  plan-2  H14  0.020
 3WQ  plan-3  CAU  0.020
 3WQ  plan-3  CAR  0.020
 3WQ  plan-3  OAD  0.020
 3WQ  plan-3  CAB  0.020

