# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 03:19:13 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
#
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
 6QW  6QW  ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide  ligand  64  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6QW
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
 6QW  C10  C  CR16  0  -0.314   0.1966  -0.4042   0.4602
 6QW  C11  C  CR6   0   0.141   0.6734   0.6326   1.2531
 6QW  C13  C  CR16  0  -0.273  -1.5976   1.2950   1.6636
 6QW  C18  C  CH3   0  -0.789  -8.3229  -1.9816   0.2690
 6QW  O22  O  OS    0  -0.657   3.6160  -1.4415   0.2848
 6QW  O21  O  OS    0  -0.650   4.4470   0.0593  -1.5429
 6QW  C19  C  CH2   0  -0.269   2.8732   2.2652  -0.4459
 6QW  C24  C  CR6   0   0.123   6.6224  -0.6015   0.6044
 6QW  C26  C  CR16  0  -0.243   8.5918  -1.1846  -0.6587
 6QW  C30  C  CH1   0  -0.242   1.6472   2.5212  -1.3230
 6QW  C27  C  CR16  0  -0.261   8.7197  -2.3584   0.0728
 6QW  C28  C  CR16  0  -0.243   7.7998  -2.6538   1.0706
 6QW  C29  C  CR16  0  -0.279   6.7537  -1.7809   1.3326
 6QW  C01  C  CR6   0  -0.218  -6.2920  -0.0663   0.3654
 6QW  C02  C  CR16  0  -0.214  -5.7495   0.0054   1.6408
 6QW  C03  C  CR16  0  -0.289  -4.3761   0.1054   1.7839
 6QW  C04  C  CR6   0   0.059  -3.5372   0.1387   0.6687
 6QW  C05  C  CR16  0  -0.282  -4.1117   0.0827  -0.6018
 6QW  C06  C  CR16  0  -0.217  -5.4829  -0.0224  -0.7611
 6QW  C08  C  CR6   0   0.036  -2.0752   0.2710   0.8486
 6QW  C09  C  CR6   0   0.091  -1.1612  -0.6047   0.2392
 6QW  C12  C  CR16  0  -0.312  -0.2390   1.4815   1.8621
 6QW  C14  C  CH3   0  -0.752  -1.5943  -1.7617  -0.6169
 6QW  N15  N  N     0  -0.572   2.8820   0.9544   0.2010
 6QW  O16  O  OS    0  -0.669  -8.4116   0.2225  -1.1660
 6QW  O17  O  OS    0  -0.670  -8.6937   0.4025   1.3255
 6QW  S20  S  S     0   1.363   4.0653  -0.1257  -0.1513
 6QW  C23  C  CH2   0  -0.708   5.4810   0.3281   0.8697
 6QW  C25  C  CR16  0  -0.280   7.5448  -0.3126  -0.3971
 6QW  C31  C  CH3   0  -0.655   1.7417   3.9361  -1.8856
 6QW  C32  C  CH3   0  -0.647   1.5120   1.4938  -2.4378
 6QW  C33  C  CH2   0  -0.400   2.1544   0.8214   1.4580
 6QW  H1   H  HCR6  0   0.241   0.9048  -1.0810  -0.0046
 6QW  H2   H  HCR6  0   0.256  -2.2998   1.9730   2.1332
 6QW  H3   H  HCH3  0   0.295  -7.9992  -2.3496   1.2398
 6QW  H4   H  HCH3  0   0.311  -9.3921  -2.1492   0.1424
 6QW  H5   H  HCH3  0   0.296  -7.7707  -2.4752  -0.5271
 6QW  H6   H  HCH2  0   0.252   3.7718   2.3773  -1.0551
 6QW  H7   H  HCH2  0   0.249   2.9328   3.0278   0.3375
 6QW  H8   H  HCR6  0   0.260   9.3087  -0.9486  -1.4342
 6QW  H9   H  HCH1  0   0.235   0.7546   2.4673  -0.6930
 6QW  H10  H  HCR6  0   0.260   9.5352  -3.0399  -0.1314
 6QW  H11  H  HCR6  0   0.260   7.8954  -3.5661   1.6448
 6QW  H12  H  HCR6  0   0.256   6.0398  -2.0121   2.1134
 6QW  H13  H  HCR6  0   0.286  -6.3812  -0.0209   2.5187
 6QW  H14  H  HCR6  0   0.270  -3.9512   0.1489   2.7785
 6QW  H15  H  HCR6  0   0.268  -3.4853   0.1413  -1.4820
 6QW  H16  H  HCR6  0   0.284  -5.9071  -0.0593  -1.7554
 6QW  H17  H  HCR6  0   0.254   0.1068   2.3008   2.4808
 6QW  H18  H  HCH3  0   0.250  -1.7976  -1.4518  -1.6432
 6QW  H19  H  HCH3  0   0.256  -0.8118  -2.5179  -0.6614
 6QW  H20  H  HCH3  0   0.248  -2.4992  -2.2388  -0.2414
 6QW  H21  H  HCH2  0   0.320   5.1469   0.2891   1.9079
 6QW  H22  H  HCH2  0   0.320   5.7241   1.3633   0.6240
 6QW  H23  H  HCR6  0   0.256   7.4516   0.6027  -0.9684
 6QW  H24  H  HCH3  0   0.216   2.6135   4.0433  -2.5359
 6QW  H25  H  HCH3  0   0.233   0.8583   4.1795  -2.4770
 6QW  H26  H  HCH3  0   0.227   1.8239   4.6815  -1.0925
 6QW  H27  H  HCH3  0   0.214   2.3802   1.5159  -3.0989
 6QW  H28  H  HCH3  0   0.230   1.4158   0.4819  -2.0452
 6QW  H29  H  HCH3  0   0.223   0.6257   1.6958  -3.0408
 6QW  H30  H  HCH2  0   0.270   2.3327   1.7114   2.0684
 6QW  H31  H  HCH2  0   0.284   2.5485  -0.0231   2.0247
 6QW  S07  S  S     0   1.215  -8.0469  -0.2278   0.1760

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
 6QW  O16  S07  double    1.462  0.020  1.462
 6QW  C32  C30  single    1.522  0.020  1.522
 6QW  C02  C03  aromatic  1.384  0.020  1.384
 6QW  C02  C01  aromatic  1.388  0.020  1.388
 6QW  S07  C18  single    1.778  0.020  1.778
 6QW  S07  C01  single    1.772  0.020  1.772
 6QW  S07  O17  double    1.462  0.020  1.462
 6QW  C03  C04  aromatic  1.396  0.020  1.396
 6QW  C30  C31  single    1.526  0.020  1.526
 6QW  C30  C19  single    1.529  0.020  1.529
 6QW  C01  C06  aromatic  1.388  0.020  1.388
 6QW  C19  N15  single    1.462  0.020  1.462
 6QW  C04  C08  single    1.479  0.020  1.479
 6QW  C04  C05  aromatic  1.395  0.020  1.395
 6QW  C13  C08  aromatic  1.393  0.020  1.393
 6QW  C13  C12  aromatic  1.386  0.020  1.386
 6QW  C08  C09  aromatic  1.405  0.020  1.405
 6QW  C06  C05  aromatic  1.384  0.020  1.384
 6QW  C12  C11  aromatic  1.387  0.020  1.387
 6QW  N15  C33  single    1.459  0.020  1.459
 6QW  N15  S20  single    1.640  0.020  1.640
 6QW  C09  C14  single    1.503  0.020  1.503
 6QW  C09  C10  aromatic  1.390  0.020  1.390
 6QW  C11  C10  aromatic  1.390  0.020  1.390
 6QW  C11  C33  single    1.507  0.020  1.507
 6QW  O22  S20  double    1.457  0.020  1.457
 6QW  C23  S20  single    1.803  0.020  1.803
 6QW  C23  C24  single    1.496  0.020  1.496
 6QW  S20  O21  double    1.455  0.020  1.455
 6QW  C29  C24  aromatic  1.392  0.020  1.392
 6QW  C29  C28  aromatic  1.387  0.020  1.387
 6QW  C24  C25  aromatic  1.392  0.020  1.392
 6QW  C28  C27  aromatic  1.389  0.020  1.389
 6QW  C25  C26  aromatic  1.387  0.020  1.387
 6QW  C27  C26  aromatic  1.389  0.020  1.389
 6QW  C10  H1   single    0.930  0.020  1.080
 6QW  C13  H2   single    0.930  0.020  1.080
 6QW  C18  H3   single    0.970  0.020  1.090
 6QW  C18  H4   single    0.970  0.020  1.090
 6QW  C18  H5   single    0.970  0.020  1.090
 6QW  C19  H6   single    0.970  0.020  1.090
 6QW  C19  H7   single    0.970  0.020  1.090
 6QW  C26  H8   single    0.930  0.020  1.080
 6QW  C30  H9   single    0.970  0.020  1.090
 6QW  C27  H10  single    0.930  0.020  1.080
 6QW  C28  H11  single    0.930  0.020  1.080
 6QW  C29  H12  single    0.930  0.020  1.080
 6QW  C02  H13  single    0.930  0.020  1.080
 6QW  C03  H14  single    0.930  0.020  1.080
 6QW  C05  H15  single    0.930  0.020  1.080
 6QW  C06  H16  single    0.930  0.020  1.080
 6QW  C12  H17  single    0.930  0.020  1.080
 6QW  C14  H18  single    0.970  0.020  1.090
 6QW  C14  H19  single    0.970  0.020  1.090
 6QW  C14  H20  single    0.970  0.020  1.090
 6QW  C23  H21  single    0.970  0.020  1.090
 6QW  C23  H22  single    0.970  0.020  1.090
 6QW  C25  H23  single    0.930  0.020  1.080
 6QW  C31  H24  single    0.970  0.020  1.090
 6QW  C31  H25  single    0.970  0.020  1.090
 6QW  C31  H26  single    0.970  0.020  1.090
 6QW  C32  H27  single    0.970  0.020  1.090
 6QW  C32  H28  single    0.970  0.020  1.090
 6QW  C32  H29  single    0.970  0.020  1.090
 6QW  C33  H30  single    0.970  0.020  1.090
 6QW  C33  H31  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
 6QW  H1   C10  C09  118.67  3.000
 6QW  H1   C10  C11  119.10  3.000
 6QW  C09  C10  C11  122.24  3.000
 6QW  C33  C11  C12  120.67  3.000
 6QW  C33  C11  C10  120.55  3.000
 6QW  C12  C11  C10  118.78  3.000
 6QW  H2   C13  C12  119.30  3.000
 6QW  H2   C13  C08  119.44  3.000
 6QW  C12  C13  C08  121.25  3.000
 6QW  H5   C18  H4   110.08  3.000
 6QW  H5   C18  H3   110.41  3.000
 6QW  H4   C18  H3   110.10  3.000
 6QW  H5   C18  S07  109.31  3.000
 6QW  H4   C18  S07  107.34  3.000
 6QW  H3   C18  S07  109.53  3.000
 6QW  H7   C19  H6   106.45  3.000
 6QW  H7   C19  N15  107.91  3.000
 6QW  H6   C19  N15  109.52  3.000
 6QW  H7   C19  C30  109.72  3.000
 6QW  H6   C19  C30  108.83  3.000
 6QW  N15  C19  C30  114.13  3.000
 6QW  C25  C24  C23  120.29  3.000
 6QW  C25  C24  C29  119.32  3.000
 6QW  C23  C24  C29  120.37  3.000
 6QW  H8   C26  C25  119.86  3.000
 6QW  H8   C26  C27  120.05  3.000
 6QW  C25  C26  C27  120.09  3.000
 6QW  H9   C30  C32  108.43  3.000
 6QW  H9   C30  C31  107.97  3.000
 6QW  C32  C30  C31  111.18  3.000
 6QW  H9   C30  C19  108.41  3.000
 6QW  C31  C30  C19  108.49  3.000
 6QW  C32  C30  C19  112.23  3.000
 6QW  H10  C27  C28  120.05  3.000
 6QW  H10  C27  C26  120.14  3.000
 6QW  C28  C27  C26  119.81  3.000
 6QW  H11  C28  C29  119.79  3.000
 6QW  H11  C28  C27  120.13  3.000
 6QW  C29  C28  C27  120.08  3.000
 6QW  H12  C29  C28  119.93  3.000
 6QW  H12  C29  C24  119.72  3.000
 6QW  C28  C29  C24  120.35  3.000
 6QW  S07  C01  C06  119.56  3.000
 6QW  C06  C01  C02  121.10  3.000
 6QW  S07  C01  C02  119.33  3.000
 6QW  H13  C02  C03  119.81  3.000
 6QW  H13  C02  C01  121.08  3.000
 6QW  C03  C02  C01  119.10  3.000
 6QW  H14  C03  C04  119.81  3.000
 6QW  H14  C03  C02  119.16  3.000
 6QW  C04  C03  C02  121.02  3.000
 6QW  C08  C04  C05  121.42  3.000
 6QW  C05  C04  C03  118.62  3.000
 6QW  C08  C04  C03  119.94  3.000
 6QW  H15  C05  C06  118.94  3.000
 6QW  H15  C05  C04  120.01  3.000
 6QW  C06  C05  C04  121.04  3.000
 6QW  H16  C06  C05  119.79  3.000
 6QW  H16  C06  C01  121.10  3.000
 6QW  C05  C06  C01  119.11  3.000
 6QW  C09  C08  C04  122.32  3.000
 6QW  C09  C08  C13  119.27  3.000
 6QW  C04  C08  C13  118.41  3.000
 6QW  C14  C09  C08  122.64  3.000
 6QW  C14  C09  C10  118.88  3.000
 6QW  C08  C09  C10  118.46  3.000
 6QW  H17  C12  C13  119.77  3.000
 6QW  H17  C12  C11  120.24  3.000
 6QW  C13  C12  C11  119.98  3.000
 6QW  H20  C14  H19  107.86  3.000
 6QW  H20  C14  H18  107.08  3.000
 6QW  H19  C14  H18  107.01  3.000
 6QW  H20  C14  C09  112.34  3.000
 6QW  H19  C14  C09  110.53  3.000
 6QW  H18  C14  C09  111.77  3.000
 6QW  C33  N15  S20  119.01  3.000
 6QW  S20  N15  C19  119.98  3.000
 6QW  C33  N15  C19  117.40  3.000
 6QW  C23  S20  N15  106.20  3.000
 6QW  C23  S20  O21  107.67  3.000
 6QW  N15  S20  O21  108.12  3.000
 6QW  O21  S20  O22  118.81  3.000
 6QW  C23  S20  O22  107.44  3.000
 6QW  N15  S20  O22  107.93  3.000
 6QW  H22  C23  H21  108.43  3.000
 6QW  H22  C23  S20  106.62  3.000
 6QW  H21  C23  S20  106.81  3.000
 6QW  H22  C23  C24  112.31  3.000
 6QW  H21  C23  C24  112.35  3.000
 6QW  S20  C23  C24  110.01  3.000
 6QW  H23  C25  C26  119.79  3.000
 6QW  H23  C25  C24  119.86  3.000
 6QW  C26  C25  C24  120.35  3.000
 6QW  H26  C31  H25  107.62  3.000
 6QW  H26  C31  H24  107.77  3.000
 6QW  H25  C31  H24  107.55  3.000
 6QW  H26  C31  C30  111.71  3.000
 6QW  H25  C31  C30  110.91  3.000
 6QW  H24  C31  C30  111.09  3.000
 6QW  H29  C32  H28  107.42  3.000
 6QW  H29  C32  H27  107.92  3.000
 6QW  H28  C32  H27  107.89  3.000
 6QW  H29  C32  C30  110.62  3.000
 6QW  H28  C32  C30  111.76  3.000
 6QW  H27  C32  C30  111.06  3.000
 6QW  H31  C33  H30  106.33  3.000
 6QW  H31  C33  N15  109.76  3.000
 6QW  H30  C33  N15  108.99  3.000
 6QW  H31  C33  C11  109.20  3.000
 6QW  H30  C33  C11  109.76  3.000
 6QW  N15  C33  C11  112.61  3.000
 6QW  O17  S07  O16  118.60  3.000
 6QW  O17  S07  C01  108.35  3.000
 6QW  O16  S07  C01  108.49  3.000
 6QW  O17  S07  C18  108.39  3.000
 6QW  C01  S07  C18  103.77  3.000
 6QW  O16  S07  C18  108.25  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
 6QW  CONST_01  C04  C08  C09  C10  180.00   0.0  0
 6QW  CONST_02  C13  C08  C09  C10    0.00   0.0  0
 6QW  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 6QW  CONST_04  C08  C13  C12  C11    0.00   0.0  0
 6QW  CONST_05  C08  C09  C10  C11    0.00   0.0  0
 6QW  CONST_08  C27  C28  C29  C24    0.00   0.0  0
 6QW  CONST_09  C27  C26  C25  C24    0.00   0.0  0
 6QW  CONST_10  C29  C24  C25  C26    0.00   0.0  0
 6QW  CONST_11  C29  C28  C27  C26    0.00   0.0  0
 6QW  CONST_12  C25  C24  C29  C28    0.00   0.0  0
 6QW  CONST_13  C25  C26  C27  C28    0.00   0.0  0
 6QW  CONST_14  C04  C03  C02  C01    0.00   0.0  0
 6QW  CONST_15  C04  C05  C06  C01    0.00   0.0  0
 6QW  CONST_16  C08  C04  C03  C02  180.00   0.0  0
 6QW  CONST_17  C05  C04  C03  C02    0.00   0.0  0
 6QW  CONST_18  C05  C06  C01  C02    0.00   0.0  0
 6QW  CONST_19  C06  C01  C02  C03    0.00   0.0  0
 6QW  CONST_21  C06  C05  C04  C03    0.00   0.0  0
 6QW  CONST_22  C12  C13  C08  C04  180.00   0.0  0
 6QW  CONST_24  C08  C04  C05  C06  180.00   0.0  0
 6QW  CONST_25  C12  C13  C08  C09    0.00   0.0  0
 6QW  CONST_26  C12  C11  C10  C09    0.00   0.0  0
 6QW  CONST_27  C14  C09  C10  C11  180.00   0.0  0
 6QW  CONST_28  C14  C09  C08  C13  180.00   0.0  0
 6QW  CONST_29  C33  C11  C12  C13  180.00   0.0  0
 6QW  CONST_30  C23  C24  C25  C26  180.00   0.0  0
 6QW  CONST_31  C23  C24  C29  C28  180.00   0.0  0
 6QW  CONST_32  S07  C01  C02  C03  180.00   0.0  0
 6QW  CONST_33  C14  C09  C08  C04    0.00   0.0  0
 6QW  CONST_34  S07  C01  C06  C05  180.00   0.0  0
 6QW  CONST_35  C33  C11  C10  C09  180.00   0.0  0
 6QW  CONST_36  H17  C12  C11  C10  180.00   0.0  0
 6QW  CONST_37  H2   C13  C12  C11  180.00   0.0  0
 6QW  CONST_38  H11  C28  C29  C24  180.00   0.0  0
 6QW  CONST_39  H8   C26  C25  C24  180.00   0.0  0
 6QW  CONST_40  H12  C29  C28  C27  180.00   0.0  0
 6QW  CONST_41  H23  C25  C26  C27  180.00   0.0  0
 6QW  CONST_42  H10  C27  C28  C29  180.00   0.0  0
 6QW  CONST_43  H14  C03  C02  C01  180.00   0.0  0
 6QW  CONST_44  H15  C05  C06  C01  180.00   0.0  0
 6QW  CONST_45  H16  C06  C01  C02  180.00   0.0  0
 6QW  CONST_46  H13  C02  C03  C04  180.00   0.0  0
 6QW  CONST_47  H1   C10  C09  C08  180.00   0.0  0
 6QW  Var_01    N15  C33  C11  C10   55.70  30.0  2
 6QW  Var_02    C02  C01  S07  C18  -86.41  30.0  2
 6QW  Var_03    S20  C23  C24  C29  -88.87  30.0  2
 6QW  Var_04    H18  C14  C09  C10  -97.87  30.0  2
 6QW  Var_05    C19  N15  C33  C11   80.83  30.0  3
 6QW  Var_06    C24  C23  S20  O22   65.24  30.0  1
 6QW  Var_07    H3   C18  S07  C01   61.36  30.0  3
 6QW  Var_08    C32  C30  C19  N15  -58.99  30.0  2
 6QW  Var_09    H27  C32  C30  C19  -60.68  30.0  3
 6QW  Var_10    H24  C31  C30  C19   63.41  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
 6QW  plan-1  C10  0.020
 6QW  plan-1  C11  0.020
 6QW  plan-1  C13  0.020
 6QW  plan-1  C04  0.020
 6QW  plan-1  C08  0.020
 6QW  plan-1  C09  0.020
 6QW  plan-1  C12  0.020
 6QW  plan-1  C14  0.020
 6QW  plan-1  C33  0.020
 6QW  plan-1  H1   0.020
 6QW  plan-1  H2   0.020
 6QW  plan-1  H17  0.020
 6QW  plan-2  C24  0.020
 6QW  plan-2  C26  0.020
 6QW  plan-2  C27  0.020
 6QW  plan-2  C28  0.020
 6QW  plan-2  C29  0.020
 6QW  plan-2  C23  0.020
 6QW  plan-2  C25  0.020
 6QW  plan-2  H8   0.020
 6QW  plan-2  H10  0.020
 6QW  plan-2  H11  0.020
 6QW  plan-2  H12  0.020
 6QW  plan-2  H23  0.020
 6QW  plan-3  C01  0.020
 6QW  plan-3  C02  0.020
 6QW  plan-3  C03  0.020
 6QW  plan-3  C04  0.020
 6QW  plan-3  C05  0.020
 6QW  plan-3  C06  0.020
 6QW  plan-3  C08  0.020
 6QW  plan-3  H13  0.020
 6QW  plan-3  H14  0.020
 6QW  plan-3  H15  0.020
 6QW  plan-3  H16  0.020
 6QW  plan-3  S07  0.020

