# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 21:32:51 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4ccccc34
#
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
 9HH  9HH  ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide  ligand  40  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9HH
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
 9HH  OAX  O  OS    0  -0.652  -3.3378  -2.2795   0.4879
 9HH  SAB  S  S     0   1.317  -2.3855  -1.6780   1.4044
 9HH  OAW  O  OS    0  -0.662  -2.4601  -1.9738   2.8247
 9HH  CAA  C  CH3   0  -0.797  -0.7473  -2.0588   0.8302
 9HH  NAC  N  NC1   0  -0.829  -2.5550  -0.0268   1.2851
 9HH  CAD  C  CR6   0   0.220  -2.5959   0.5940   0.0097
 9HH  CAI  C  CR6   0   0.047  -1.4930   1.2978  -0.4926
 9HH  CAH  C  CR16  0  -0.314  -1.5954   1.8883  -1.7514
 9HH  CAG  C  CR16  0  -0.234  -2.7560   1.7792  -2.5014
 9HH  CAF  C  CR16  0  -0.270  -3.8430   1.0834  -1.9912
 9HH  CAE  C  CR16  0  -0.237  -3.7661   0.5010  -0.7363
 9HH  CAJ  C  CR6   0   0.032  -0.2308   1.4053   0.2712
 9HH  CAK  C  CR16  0  -0.359  -0.1433   2.0715   1.4878
 9HH  CAL  C  CR16  0  -0.255   1.0523   2.1438   2.2093
 9HH  CAM  C  CR16  0  -0.381   2.2051   1.5474   1.7298
 9HH  CAN  C  CR56  0   0.088   2.1553   0.8780   0.5104
 9HH  CAV  C  CR56  0   0.313   0.9432   0.8192  -0.2067
 9HH  CAO  C  CR56  0   0.068   3.1257   0.1519  -0.2690
 9HH  CAT  C  CR56  0   0.333   2.4517  -0.3116  -1.4161
 9HH  NAU  N  NR15  0  -0.795   1.1435   0.0982  -1.3545
 9HH  CAP  C  CR16  0  -0.366   4.4774  -0.1397  -0.0976
 9HH  CAQ  C  CR16  0  -0.268   5.1285  -0.8834  -1.0663
 9HH  CAR  C  CR16  0  -0.272   4.4425  -1.3358  -2.2010
 9HH  CAS  C  CR16  0  -0.315   3.1000  -1.0593  -2.3943
 9HH  H1   H  HCH3  0   0.285  -0.6465  -1.7526  -0.2082
 9HH  H2   H  HCH3  0   0.290  -0.0166  -1.5476   1.4527
 9HH  H3   H  HCH3  0   0.317  -0.6124  -3.1368   0.9067
 9HH  H4   H  HNC1  0   0.421  -2.0029   0.4512   1.9890
 9HH  H5   H  HCR6  0   0.268  -0.7532   2.4465  -2.1417
 9HH  H6   H  HCR6  0   0.265  -2.8147   2.2464  -3.4753
 9HH  H7   H  HCR6  0   0.266  -4.7580   1.0063  -2.5633
 9HH  H8   H  HCR6  0   0.270  -4.6192  -0.0190  -0.3242
 9HH  H9   H  HCR6  0   0.269  -1.0238   2.5660   1.8822
 9HH  H10  H  HCR6  0   0.257   1.0702   2.6774   3.1500
 9HH  H11  H  HCR6  0   0.251   3.1275   1.6030   2.2942
 9HH  H12  H  HNR5  0   0.409   0.4512  -0.0724  -2.0653
 9HH  H13  H  HCR6  0   0.249   5.0115   0.2100   0.7773
 9HH  H14  H  HCR6  0   0.253   6.1775  -1.1203  -0.9486
 9HH  H15  H  HCR6  0   0.258   4.9729  -1.9161  -2.9447
 9HH  H16  H  HCR6  0   0.264   2.5769  -1.4144  -3.2726

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
 9HH  CAQ  CAP  aromatic  1.384  0.020  1.384
 9HH  CAQ  CAR  aromatic  1.401  0.020  1.401
 9HH  CAP  CAO  aromatic  1.393  0.020  1.393
 9HH  CAR  CAS  aromatic  1.384  0.020  1.384
 9HH  CAO  CAN  aromatic  1.441  0.020  1.441
 9HH  CAO  CAT  aromatic  1.409  0.020  1.409
 9HH  CAM  CAN  aromatic  1.392  0.020  1.392
 9HH  CAM  CAL  aromatic  1.384  0.020  1.384
 9HH  CAN  CAV  aromatic  1.410  0.020  1.410
 9HH  CAS  CAT  aromatic  1.391  0.020  1.391
 9HH  CAT  NAU  aromatic  1.372  0.020  1.372
 9HH  CAL  CAK  aromatic  1.398  0.020  1.398
 9HH  CAV  NAU  aromatic  1.370  0.020  1.370
 9HH  CAV  CAJ  aromatic  1.397  0.020  1.397
 9HH  CAK  CAJ  aromatic  1.390  0.020  1.390
 9HH  CAJ  CAI  single    1.479  0.020  1.479
 9HH  CAA  SAB  single    1.777  0.020  1.777
 9HH  OAX  SAB  double    1.452  0.020  1.452
 9HH  SAB  NAC  single    1.664  0.020  1.664
 9HH  SAB  OAW  double    1.453  0.020  1.453
 9HH  CAI  CAH  aromatic  1.394  0.020  1.394
 9HH  CAI  CAD  aromatic  1.401  0.020  1.401
 9HH  NAC  CAD  single    1.419  0.020  1.419
 9HH  CAH  CAG  aromatic  1.386  0.020  1.386
 9HH  CAD  CAE  aromatic  1.391  0.020  1.391
 9HH  CAG  CAF  aromatic  1.388  0.020  1.388
 9HH  CAE  CAF  aromatic  1.386  0.020  1.386
 9HH  CAA  H1   single    0.970  0.020  1.090
 9HH  CAA  H2   single    0.970  0.020  1.090
 9HH  CAA  H3   single    0.970  0.020  1.090
 9HH  NAC  H4   single    0.890  0.020  1.040
 9HH  CAH  H5   single    0.930  0.020  1.080
 9HH  CAG  H6   single    0.930  0.020  1.080
 9HH  CAF  H7   single    0.930  0.020  1.080
 9HH  CAE  H8   single    0.930  0.020  1.080
 9HH  CAK  H9   single    0.930  0.020  1.080
 9HH  CAL  H10  single    0.930  0.020  1.080
 9HH  CAM  H11  single    0.930  0.020  1.080
 9HH  NAU  H12  single    0.860  0.020  1.020
 9HH  CAP  H13  single    0.930  0.020  1.080
 9HH  CAQ  H14  single    0.930  0.020  1.080
 9HH  CAR  H15  single    0.930  0.020  1.080
 9HH  CAS  H16  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
 9HH  NAC  SAB  CAA  106.46  3.000
 9HH  NAC  SAB  OAW  105.48  3.000
 9HH  CAA  SAB  OAW  108.64  3.000
 9HH  OAW  SAB  OAX  119.94  3.000
 9HH  NAC  SAB  OAX  107.39  3.000
 9HH  CAA  SAB  OAX  108.17  3.000
 9HH  H3   CAA  H2   109.99  3.000
 9HH  H3   CAA  H1   109.53  3.000
 9HH  H2   CAA  H1   110.60  3.000
 9HH  H3   CAA  SAB  107.68  3.000
 9HH  H2   CAA  SAB  109.49  3.000
 9HH  H1   CAA  SAB  109.49  3.000
 9HH  H4   NAC  CAD  115.67  3.000
 9HH  H4   NAC  SAB  111.24  3.000
 9HH  CAD  NAC  SAB  120.10  3.000
 9HH  CAE  CAD  CAI  120.23  3.000
 9HH  CAE  CAD  NAC  118.49  3.000
 9HH  CAI  CAD  NAC  121.28  3.000
 9HH  CAJ  CAI  CAH  119.87  3.000
 9HH  CAH  CAI  CAD  118.59  3.000
 9HH  CAJ  CAI  CAD  121.53  3.000
 9HH  H5   CAH  CAG  119.78  3.000
 9HH  H5   CAH  CAI  119.11  3.000
 9HH  CAG  CAH  CAI  121.11  3.000
 9HH  H6   CAG  CAF  120.33  3.000
 9HH  H6   CAG  CAH  119.90  3.000
 9HH  CAF  CAG  CAH  119.76  3.000
 9HH  H7   CAF  CAE  119.73  3.000
 9HH  H7   CAF  CAG  120.25  3.000
 9HH  CAE  CAF  CAG  120.01  3.000
 9HH  H8   CAE  CAF  120.25  3.000
 9HH  H8   CAE  CAD  119.46  3.000
 9HH  CAF  CAE  CAD  120.29  3.000
 9HH  CAV  CAJ  CAK  116.60  3.000
 9HH  CAK  CAJ  CAI  122.72  3.000
 9HH  CAV  CAJ  CAI  120.67  3.000
 9HH  H9   CAK  CAL  118.89  3.000
 9HH  H9   CAK  CAJ  119.07  3.000
 9HH  CAL  CAK  CAJ  122.03  3.000
 9HH  H10  CAL  CAM  120.01  3.000
 9HH  H10  CAL  CAK  119.24  3.000
 9HH  CAM  CAL  CAK  120.75  3.000
 9HH  H11  CAM  CAN  120.78  3.000
 9HH  H11  CAM  CAL  120.46  3.000
 9HH  CAN  CAM  CAL  118.75  3.000
 9HH  CAO  CAN  CAV  106.43  3.000
 9HH  CAV  CAN  CAM  119.77  3.000
 9HH  CAO  CAN  CAM  133.79  3.000
 9HH  NAU  CAV  CAN  108.81  3.000
 9HH  NAU  CAV  CAJ  129.08  3.000
 9HH  CAN  CAV  CAJ  122.09  3.000
 9HH  CAP  CAO  CAT  119.70  3.000
 9HH  CAT  CAO  CAN  106.50  3.000
 9HH  CAP  CAO  CAN  133.81  3.000
 9HH  CAS  CAT  NAU  129.51  3.000
 9HH  NAU  CAT  CAO  108.74  3.000
 9HH  CAS  CAT  CAO  121.75  3.000
 9HH  H12  NAU  CAT  124.98  3.000
 9HH  H12  NAU  CAV  125.45  3.000
 9HH  CAT  NAU  CAV  109.52  3.000
 9HH  H13  CAP  CAQ  120.46  3.000
 9HH  H13  CAP  CAO  120.68  3.000
 9HH  CAQ  CAP  CAO  118.86  3.000
 9HH  H14  CAQ  CAR  119.49  3.000
 9HH  H14  CAQ  CAP  119.84  3.000
 9HH  CAR  CAQ  CAP  120.67  3.000
 9HH  H15  CAR  CAS  119.11  3.000
 9HH  H15  CAR  CAQ  119.32  3.000
 9HH  CAS  CAR  CAQ  121.57  3.000
 9HH  H16  CAS  CAR  121.10  3.000
 9HH  H16  CAS  CAT  121.44  3.000
 9HH  CAR  CAS  CAT  117.45  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
 9HH  CONST_03  CAG  CAH  CAI  CAD    0.00   0.0  0
 9HH  CONST_04  CAG  CAF  CAE  CAD    0.00   0.0  0
 9HH  CONST_05  CAN  CAV  CAJ  CAI  180.00   0.0  0
 9HH  CONST_06  NAU  CAV  CAJ  CAI    0.00   0.0  0
 9HH  CONST_07  CAL  CAK  CAJ  CAI  180.00   0.0  0
 9HH  CONST_08  CAF  CAG  CAH  CAI    0.00   0.0  0
 9HH  CONST_09  CAF  CAE  CAD  CAI    0.00   0.0  0
 9HH  CONST_12  CAE  CAD  CAI  CAH    0.00   0.0  0
 9HH  CONST_13  CAE  CAF  CAG  CAH    0.00   0.0  0
 9HH  CONST_14  CAJ  CAI  CAH  CAG  180.00   0.0  0
 9HH  CONST_15  CAJ  CAI  CAD  CAE  180.00   0.0  0
 9HH  CONST_16  CAO  CAN  CAV  CAJ  180.00   0.0  0
 9HH  CONST_17  CAM  CAN  CAV  CAJ    0.00   0.0  0
 9HH  CONST_18  CAT  NAU  CAV  CAJ  180.00   0.0  0
 9HH  CONST_19  CAM  CAL  CAK  CAJ    0.00   0.0  0
 9HH  CONST_20  CAN  CAM  CAL  CAK    0.00   0.0  0
 9HH  CONST_21  CAN  CAV  CAJ  CAK    0.00   0.0  0
 9HH  CONST_22  NAU  CAV  CAJ  CAK  180.00   0.0  0
 9HH  CONST_23  CAO  CAN  CAM  CAL  180.00   0.0  0
 9HH  CONST_24  CAV  CAN  CAM  CAL    0.00   0.0  0
 9HH  CONST_25  CAV  CAJ  CAK  CAL    0.00   0.0  0
 9HH  CONST_26  CAP  CAO  CAN  CAM    0.00   0.0  0
 9HH  CONST_27  CAT  CAO  CAN  CAM  180.00   0.0  0
 9HH  CONST_28  NAU  CAV  CAN  CAM  180.00   0.0  0
 9HH  CONST_29  CAQ  CAP  CAO  CAN  180.00   0.0  0
 9HH  CONST_30  CAS  CAT  CAO  CAN  180.00   0.0  0
 9HH  CONST_31  NAU  CAT  CAO  CAN    0.00   0.0  0
 9HH  CONST_32  CAT  NAU  CAV  CAN    0.00   0.0  0
 9HH  CONST_33  CAP  CAO  CAN  CAV  180.00   0.0  0
 9HH  CONST_34  CAT  CAO  CAN  CAV    0.00   0.0  0
 9HH  CONST_35  CAO  CAT  NAU  CAV    0.00   0.0  0
 9HH  CONST_36  CAS  CAT  NAU  CAV  180.00   0.0  0
 9HH  CONST_37  CAR  CAQ  CAP  CAO    0.00   0.0  0
 9HH  CONST_38  NAU  CAV  CAN  CAO    0.00   0.0  0
 9HH  CONST_39  CAR  CAS  CAT  CAO    0.00   0.0  0
 9HH  CONST_40  CAQ  CAP  CAO  CAT    0.00   0.0  0
 9HH  CONST_41  CAQ  CAR  CAS  CAT    0.00   0.0  0
 9HH  CONST_42  CAP  CAO  CAT  NAU  180.00   0.0  0
 9HH  CONST_43  CAR  CAS  CAT  NAU  180.00   0.0  0
 9HH  CONST_44  CAS  CAR  CAQ  CAP    0.00   0.0  0
 9HH  CONST_45  CAS  CAT  CAO  CAP    0.00   0.0  0
 9HH  CONST_46  CAJ  CAI  CAD  NAC    0.00   0.0  0
 9HH  CONST_47  CAH  CAI  CAD  NAC  180.00   0.0  0
 9HH  CONST_48  CAF  CAE  CAD  NAC  180.00   0.0  0
 9HH  CONST_49  H5   CAH  CAI  CAD  180.00   0.0  0
 9HH  CONST_50  H7   CAF  CAE  CAD  180.00   0.0  0
 9HH  CONST_51  H9   CAK  CAJ  CAI    0.00   0.0  0
 9HH  CONST_52  H6   CAG  CAH  CAI  180.00   0.0  0
 9HH  CONST_53  H8   CAE  CAD  CAI  180.00   0.0  0
 9HH  CONST_54  H12  NAU  CAV  CAJ    0.00   0.0  0
 9HH  CONST_55  H10  CAL  CAK  CAJ  180.00   0.0  0
 9HH  CONST_56  H11  CAM  CAL  CAK  180.00   0.0  0
 9HH  CONST_57  H13  CAP  CAO  CAN    0.00   0.0  0
 9HH  CONST_58  H14  CAQ  CAP  CAO  180.00   0.0  0
 9HH  CONST_59  H16  CAS  CAT  CAO  180.00   0.0  0
 9HH  CONST_60  H15  CAR  CAS  CAT  180.00   0.0  0
 9HH  Var_01    CAD  NAC  SAB  OAX  -47.78  30.0  3
 9HH  Var_02    H1   CAA  SAB  OAX   53.77  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
 9HH  plan-1  NAC  0.020
 9HH  plan-1  CAD  0.020
 9HH  plan-1  CAI  0.020
 9HH  plan-1  CAH  0.020
 9HH  plan-1  CAG  0.020
 9HH  plan-1  CAF  0.020
 9HH  plan-1  CAE  0.020
 9HH  plan-1  CAJ  0.020
 9HH  plan-1  H5   0.020
 9HH  plan-1  H6   0.020
 9HH  plan-1  H7   0.020
 9HH  plan-1  H8   0.020
 9HH  plan-2  CAI  0.020
 9HH  plan-2  CAJ  0.020
 9HH  plan-2  CAK  0.020
 9HH  plan-2  CAL  0.020
 9HH  plan-2  CAM  0.020
 9HH  plan-2  CAN  0.020
 9HH  plan-2  CAV  0.020
 9HH  plan-2  CAO  0.020
 9HH  plan-2  CAT  0.020
 9HH  plan-2  NAU  0.020
 9HH  plan-2  CAP  0.020
 9HH  plan-2  CAQ  0.020
 9HH  plan-2  CAR  0.020
 9HH  plan-2  CAS  0.020
 9HH  plan-2  H9   0.020
 9HH  plan-2  H10  0.020
 9HH  plan-2  H11  0.020
 9HH  plan-2  H12  0.020
 9HH  plan-2  H13  0.020
 9HH  plan-2  H14  0.020
 9HH  plan-2  H15  0.020
 9HH  plan-2  H16  0.020
 9HH  plan-3  SAB  0.020
 9HH  plan-3  NAC  0.020
 9HH  plan-3  CAD  0.020
 9HH  plan-3  H4   0.020

