# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:24:53 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N
#
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
 8KP  8KP  N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide  ligand  43  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8KP
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
 8KP  CAT  C  CH3   0  -0.657   5.6811   1.4500   1.3428
 8KP  CAS  C  CH2   0  -0.529   4.4488   0.7321   1.8938
 8KP  CAO  C  CR6   0   0.196   3.4913   0.3442   0.8039
 8KP  CAK  C  CR16  0  -0.407   2.4043   1.1521   0.5159
 8KP  CAN  C  CR6   0  -0.075   3.6749  -0.8134   0.0355
 8KP  CAQ  C  CSP   0  -0.004   4.7737  -1.6761   0.3183
 8KP  NAR  N  NS    0  -0.252   5.6592  -2.3801   0.5434
 8KP  CAM  C  CR6   0   0.167   2.8038  -1.1509  -1.0106
 8KP  CAP  C  CH3   0  -0.745   3.0260  -2.3833  -1.8321
 8KP  CAL  C  CR16  0  -0.375   1.7369  -0.3105  -1.2829
 8KP  CAJ  C  CR6   0   0.377   1.5271   0.8345  -0.5170
 8KP  NAI  N  NC1   0  -0.827   0.4631   1.7134  -0.7858
 8KP  SAH  S  S     0   1.345  -1.1244   1.2033  -0.8900
 8KP  OAU  O  OS    0  -0.648  -1.9073   2.4195  -1.0072
 8KP  OAV  O  OS    0  -0.639  -1.2123   0.1958  -1.9314
 8KP  CAG  C  CH2   0  -0.712  -1.4748   0.4165   0.6910
 8KP  CAE  C  CR6   0   0.096  -2.8836  -0.0845   0.6917
 8KP  CAD  C  CR16  0  -0.264  -3.9187   0.7296   1.1396
 8KP  CAC  C  CR16  0  -0.286  -5.2280   0.2739   1.1252
 8KP  CAB  C  CR6   0   0.092  -5.5400  -0.9988   0.6522
 8KP  CAW  C  CH3   0  -0.720  -6.9607  -1.4777   0.6034
 8KP  CAA  C  CR16  0  -0.285  -4.4966  -1.8071   0.2035
 8KP  CAF  C  CR16  0  -0.261  -3.1857  -1.3578   0.2187
 8KP  H1   H  HCH3  0   0.241   6.3432   1.7438   2.1571
 8KP  H2   H  HCH3  0   0.231   6.2493   0.8108   0.6667
 8KP  H3   H  HCH3  0   0.233   5.3981   2.3502   0.7972
 8KP  H4   H  HCH2  0   0.255   4.7595  -0.1504   2.4574
 8KP  H5   H  HCH2  0   0.263   3.9325   1.3842   2.5998
 8KP  H6   H  HCR6  0   0.277   2.2360   2.0417   1.1118
 8KP  H7   H  HCH3  0   0.261   3.0102  -3.2818  -1.2135
 8KP  H8   H  HCH3  0   0.265   2.2555  -2.4879  -2.5931
 8KP  H9   H  HCH3  0   0.261   3.9933  -2.3552  -2.3362
 8KP  H10  H  HCR6  0   0.284   1.0819  -0.5471  -2.1082
 8KP  H11  H  HNC1  0   0.430   0.5251   2.6015  -0.2984
 8KP  H12  H  HCH2  0   0.326  -0.7436  -0.3843   0.8140
 8KP  H13  H  HCH2  0   0.331  -1.2998   1.1728   1.4574
 8KP  H14  H  HCR6  0   0.256  -3.6998   1.7215   1.5157
 8KP  H15  H  HCR6  0   0.251  -6.0191   0.9188   1.4891
 8KP  H16  H  HCH3  0   0.251  -7.4049  -1.2693  -0.3722
 8KP  H17  H  HCH3  0   0.245  -7.0281  -2.5533   0.7651
 8KP  H18  H  HCH3  0   0.245  -7.5770  -0.9829   1.3530
 8KP  H19  H  HCR6  0   0.252  -4.7128  -2.8043  -0.1610
 8KP  H20  H  HCR6  0   0.254  -2.3924  -2.0082  -0.1291

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
 8KP  NAR  CAQ  triple    1.153  0.020  1.153
 8KP  CAP  CAM  single    1.498  0.020  1.498
 8KP  CAQ  CAN  single    1.425  0.020  1.425
 8KP  CAM  CAN  aromatic  1.403  0.020  1.403
 8KP  CAM  CAL  aromatic  1.385  0.020  1.385
 8KP  CAN  CAO  aromatic  1.401  0.020  1.401
 8KP  CAW  CAB  single    1.500  0.020  1.500
 8KP  CAL  CAJ  aromatic  1.393  0.020  1.393
 8KP  CAC  CAB  aromatic  1.393  0.020  1.393
 8KP  CAC  CAD  aromatic  1.386  0.020  1.386
 8KP  CAO  CAS  single    1.502  0.020  1.502
 8KP  CAO  CAK  aromatic  1.385  0.020  1.385
 8KP  CAS  CAT  single    1.529  0.020  1.529
 8KP  CAB  CAA  aromatic  1.394  0.020  1.394
 8KP  CAD  CAE  aromatic  1.391  0.020  1.391
 8KP  CAJ  CAK  aromatic  1.392  0.020  1.392
 8KP  CAJ  NAI  single    1.406  0.020  1.406
 8KP  CAA  CAF  aromatic  1.386  0.020  1.386
 8KP  NAI  SAH  single    1.671  0.020  1.671
 8KP  CAE  CAF  aromatic  1.392  0.020  1.392
 8KP  CAE  CAG  single    1.495  0.020  1.495
 8KP  CAG  SAH  single    1.800  0.020  1.800
 8KP  SAH  OAU  double    1.451  0.020  1.451
 8KP  SAH  OAV  double    1.452  0.020  1.452
 8KP  CAT  H1   single    0.970  0.020  1.090
 8KP  CAT  H2   single    0.970  0.020  1.090
 8KP  CAT  H3   single    0.970  0.020  1.090
 8KP  CAS  H4   single    0.970  0.020  1.090
 8KP  CAS  H5   single    0.970  0.020  1.090
 8KP  CAK  H6   single    0.930  0.020  1.080
 8KP  CAP  H7   single    0.970  0.020  1.090
 8KP  CAP  H8   single    0.970  0.020  1.090
 8KP  CAP  H9   single    0.970  0.020  1.090
 8KP  CAL  H10  single    0.930  0.020  1.080
 8KP  NAI  H11  single    0.890  0.020  1.040
 8KP  CAG  H12  single    0.970  0.020  1.090
 8KP  CAG  H13  single    0.970  0.020  1.090
 8KP  CAD  H14  single    0.930  0.020  1.080
 8KP  CAC  H15  single    0.930  0.020  1.080
 8KP  CAW  H16  single    0.970  0.020  1.090
 8KP  CAW  H17  single    0.970  0.020  1.090
 8KP  CAW  H18  single    0.970  0.020  1.090
 8KP  CAA  H19  single    0.930  0.020  1.080
 8KP  CAF  H20  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
 8KP  H3   CAT  H2   108.00  3.000
 8KP  H3   CAT  H1   108.00  3.000
 8KP  H2   CAT  H1   107.74  3.000
 8KP  H3   CAT  CAS  111.04  3.000
 8KP  H2   CAT  CAS  111.61  3.000
 8KP  H1   CAT  CAS  110.31  3.000
 8KP  H5   CAS  H4   106.47  3.000
 8KP  H5   CAS  CAO  108.80  3.000
 8KP  H4   CAS  CAO  110.32  3.000
 8KP  H5   CAS  CAT  109.51  3.000
 8KP  H4   CAS  CAT  109.64  3.000
 8KP  CAO  CAS  CAT  111.94  3.000
 8KP  CAN  CAO  CAK  118.09  3.000
 8KP  CAK  CAO  CAS  120.05  3.000
 8KP  CAN  CAO  CAS  121.85  3.000
 8KP  H6   CAK  CAJ  119.83  3.000
 8KP  H6   CAK  CAO  119.11  3.000
 8KP  CAJ  CAK  CAO  121.06  3.000
 8KP  CAM  CAN  CAQ  118.76  3.000
 8KP  CAM  CAN  CAO  121.76  3.000
 8KP  CAQ  CAN  CAO  119.48  3.000
 8KP  NAR  CAQ  CAN  180.00  3.000
 8KP  CAL  CAM  CAP  120.38  3.000
 8KP  CAL  CAM  CAN  118.62  3.000
 8KP  CAP  CAM  CAN  121.00  3.000
 8KP  H9   CAP  H8   107.89  3.000
 8KP  H9   CAP  H7   107.22  3.000
 8KP  H8   CAP  H7   107.89  3.000
 8KP  H9   CAP  CAM  111.33  3.000
 8KP  H8   CAP  CAM  110.96  3.000
 8KP  H7   CAP  CAM  111.38  3.000
 8KP  H10  CAL  CAJ  120.58  3.000
 8KP  H10  CAL  CAM  118.98  3.000
 8KP  CAJ  CAL  CAM  120.43  3.000
 8KP  NAI  CAJ  CAL  121.50  3.000
 8KP  NAI  CAJ  CAK  118.44  3.000
 8KP  CAL  CAJ  CAK  120.04  3.000
 8KP  H11  NAI  SAH  110.80  3.000
 8KP  H11  NAI  CAJ  114.14  3.000
 8KP  SAH  NAI  CAJ  122.70  3.000
 8KP  CAG  SAH  OAV  108.35  3.000
 8KP  OAV  SAH  OAU  119.42  3.000
 8KP  CAG  SAH  OAU  109.40  3.000
 8KP  OAV  SAH  NAI  108.31  3.000
 8KP  OAU  SAH  NAI  105.18  3.000
 8KP  CAG  SAH  NAI  105.28  3.000
 8KP  H13  CAG  H12  108.79  3.000
 8KP  H13  CAG  CAE  112.53  3.000
 8KP  H12  CAG  CAE  112.67  3.000
 8KP  H13  CAG  SAH  106.42  3.000
 8KP  H12  CAG  SAH  106.81  3.000
 8KP  CAE  CAG  SAH  109.28  3.000
 8KP  CAF  CAE  CAD  118.91  3.000
 8KP  CAF  CAE  CAG  120.73  3.000
 8KP  CAD  CAE  CAG  120.35  3.000
 8KP  H14  CAD  CAC  119.70  3.000
 8KP  H14  CAD  CAE  119.82  3.000
 8KP  CAC  CAD  CAE  120.47  3.000
 8KP  H15  CAC  CAB  119.62  3.000
 8KP  H15  CAC  CAD  119.37  3.000
 8KP  CAB  CAC  CAD  121.01  3.000
 8KP  CAA  CAB  CAW  120.88  3.000
 8KP  CAA  CAB  CAC  118.12  3.000
 8KP  CAW  CAB  CAC  120.98  3.000
 8KP  H18  CAW  H17  108.13  3.000
 8KP  H18  CAW  H16  107.34  3.000
 8KP  H17  CAW  H16  107.21  3.000
 8KP  H18  CAW  CAB  111.62  3.000
 8KP  H17  CAW  CAB  111.64  3.000
 8KP  H16  CAW  CAB  110.69  3.000
 8KP  H19  CAA  CAF  119.40  3.000
 8KP  H19  CAA  CAB  119.51  3.000
 8KP  CAF  CAA  CAB  121.09  3.000
 8KP  H20  CAF  CAA  119.64  3.000
 8KP  H20  CAF  CAE  119.97  3.000
 8KP  CAA  CAF  CAE  120.38  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
 8KP  CONST_01  CAL  CAM  CAN  CAO     0.00   0.0  0
 8KP  CONST_02  CAL  CAJ  CAK  CAO     0.00   0.0  0
 8KP  CONST_03  CAM  CAN  CAO  CAK     0.00   0.0  0
 8KP  CONST_04  CAM  CAL  CAJ  CAK     0.00   0.0  0
 8KP  CONST_05  CAJ  CAL  CAM  CAN     0.00   0.0  0
 8KP  CONST_06  CAJ  CAK  CAO  CAN     0.00   0.0  0
 8KP  CONST_07  CAB  CAC  CAD  CAE     0.00   0.0  0
 8KP  CONST_08  CAB  CAA  CAF  CAE     0.00   0.0  0
 8KP  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 8KP  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 8KP  CONST_11  CAF  CAA  CAB  CAC     0.00   0.0  0
 8KP  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 8KP  CONST_13  CAM  CAN  CAO  CAS   180.00   0.0  0
 8KP  CONST_14  CAJ  CAK  CAO  CAS   180.00   0.0  0
 8KP  CONST_15  CAP  CAM  CAN  CAO   180.00   0.0  0
 8KP  CONST_16  NAI  CAJ  CAK  CAO   180.00   0.0  0
 8KP  CONST_17  CAQ  CAN  CAO  CAK   180.00   0.0  0
 8KP  CONST_18  CAL  CAM  CAN  CAQ   180.00   0.0  0
 8KP  CONST_19  NAI  CAJ  CAL  CAM   180.00   0.0  0
 8KP  CONST_20  CAJ  CAL  CAM  CAP   180.00   0.0  0
 8KP  CONST_21  CAC  CAD  CAE  CAG   180.00   0.0  0
 8KP  CONST_22  CAA  CAF  CAE  CAG   180.00   0.0  0
 8KP  CONST_23  CAW  CAB  CAC  CAD   180.00   0.0  0
 8KP  CONST_24  CAF  CAA  CAB  CAW   180.00   0.0  0
 8KP  CONST_25  H10  CAL  CAJ  CAK   180.00   0.0  0
 8KP  CONST_26  H6   CAK  CAO  CAN   180.00   0.0  0
 8KP  CONST_27  H15  CAC  CAD  CAE   180.00   0.0  0
 8KP  CONST_28  H19  CAA  CAF  CAE   180.00   0.0  0
 8KP  CONST_29  H20  CAF  CAE  CAD   180.00   0.0  0
 8KP  CONST_30  H14  CAD  CAC  CAB   180.00   0.0  0
 8KP  CONST_33  H11  NAI  CAJ  CAK     0.00   0.0  0
 8KP  Var_01    CAN  CAO  CAS  CAT    81.79  30.0  2
 8KP  Var_02    CAD  CAE  CAG  SAH   -90.35  30.0  2
 8KP  Var_03    H7   CAP  CAM  CAN    59.64  30.0  2
 8KP  Var_04    H16  CAW  CAB  CAC    92.73  30.0  2
 8KP  Var_05    CAG  SAH  NAI  CAJ    57.50  30.0  3
 8KP  Var_06    CAE  CAG  SAH  NAI  -179.67  30.0  2
 8KP  Var_07    H1   CAT  CAS  CAO   178.41  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
 8KP  plan-1  CAS  0.020
 8KP  plan-1  CAO  0.020
 8KP  plan-1  CAK  0.020
 8KP  plan-1  CAN  0.020
 8KP  plan-1  CAQ  0.020
 8KP  plan-1  NAR  0.020
 8KP  plan-1  CAM  0.020
 8KP  plan-1  CAP  0.020
 8KP  plan-1  CAL  0.020
 8KP  plan-1  CAJ  0.020
 8KP  plan-1  NAI  0.020
 8KP  plan-1  H6   0.020
 8KP  plan-1  H10  0.020
 8KP  plan-2  CAG  0.020
 8KP  plan-2  CAE  0.020
 8KP  plan-2  CAD  0.020
 8KP  plan-2  CAC  0.020
 8KP  plan-2  CAB  0.020
 8KP  plan-2  CAW  0.020
 8KP  plan-2  CAA  0.020
 8KP  plan-2  CAF  0.020
 8KP  plan-2  H14  0.020
 8KP  plan-2  H15  0.020
 8KP  plan-2  H19  0.020
 8KP  plan-2  H20  0.020
 8KP  plan-3  CAJ  0.020
 8KP  plan-3  NAI  0.020
 8KP  plan-3  SAH  0.020
 8KP  plan-3  H11  0.020

