# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 16:07:50 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
#
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
 Q0D  Q0D  '2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid'  ligand  53  32  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q0D
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
 Q0D  C1   C  CR6   0  -0.041   0.7173   1.1061  -0.5112
 Q0D  C2   C  CR16  0  -0.292  -0.4074   0.6957  -1.2163
 Q0D  C4   C  CH2   0  -0.573  -4.3290  -0.2306  -0.4050
 Q0D  C5   C  CH2   0  -0.511  -5.5946  -0.5721  -1.1891
 Q0D  C6   C  CR6   0   0.124  -6.7736  -0.6519  -0.2579
 Q0D  C15  C  CR6   0  -0.223   3.2865  -0.5994   1.0512
 Q0D  C19  C  CR16  0  -0.307   4.6426  -2.7129  -2.3088
 Q0D  C23  C  CR66  0   0.127   4.9958  -1.0248  -0.5828
 Q0D  C24  C  CR16  0  -0.286   4.5243  -0.3158   0.5419
 Q0D  O3   O  OS    0  -0.637   1.7479  -0.4559   3.1580
 Q0D  S1   S  S     0   1.356   2.6656   0.3678   2.3940
 Q0D  O2   O  OS    0  -0.645   3.7700   1.0420   3.0515
 Q0D  C22  C  CR16  0  -0.303   6.2740  -0.7697  -1.1324
 Q0D  C21  C  CR16  0  -0.253   6.7071  -1.4649  -2.2270
 Q0D  C20  C  CR16  0  -0.247   5.8827  -2.4447  -2.8207
 Q0D  C18  C  CR66  0   0.130   4.1674  -2.0119  -1.1772
 Q0D  C17  C  CR16  0  -0.296   2.8953  -2.2725  -0.6167
 Q0D  C16  C  CR16  0  -0.231   2.4559  -1.5886   0.4802
 Q0D  N    N  NC1   0  -0.800   1.7669   1.5850   1.6830
 Q0D  C14  C  CR6   0   0.220   0.6584   1.2011   0.8896
 Q0D  C    C  C     0   0.541   1.9497   1.4778  -1.2552
 Q0D  O1   O  O     0  -0.441   2.7906   2.2396  -0.8349
 Q0D  O    O  OH1   0  -0.577   2.0286   0.8965  -2.4380
 Q0D  C13  C  CR16  0  -0.217  -0.5226   0.8690   1.5358
 Q0D  C12  C  CR16  0  -0.263  -1.6362   0.4493   0.8278
 Q0D  C3   C  CR6   0  -0.078  -1.5905   0.3627  -0.5604
 Q0D  S    S  S2    0   0.058  -2.9365  -0.1523  -1.5645
 Q0D  C11  C  CR16  0  -0.304  -7.5522   0.4737   0.0001
 Q0D  C10  C  CR16  0  -0.239  -8.6183   0.4111   0.8878
 Q0D  C9   C  CR16  0  -0.270  -8.9189  -0.7818   1.5325
 Q0D  C8   C  CR16  0  -0.239  -8.1473  -1.9098   1.2838
 Q0D  C7   C  CR16  0  -0.302  -7.0827  -1.8430   0.3950
 Q0D  H1   H  HCR6  0   0.283  -0.3700   0.6418  -2.2965
 Q0D  H2   H  HCH2  0   0.287  -4.4387   0.7361   0.0895
 Q0D  H3   H  HCH2  0   0.285  -4.1393  -0.9910   0.3537
 Q0D  H4   H  HCH2  0   0.264  -5.7694   0.1896  -1.9514
 Q0D  H5   H  HCH2  0   0.264  -5.4619  -1.5248  -1.7069
 Q0D  H6   H  HCR6  0   0.264   4.0111  -3.4658  -2.7636
 Q0D  H7   H  HCR6  0   0.285   5.1545   0.4452   0.9842
 Q0D  H8   H  HCR6  0   0.265   6.9037  -0.0175  -0.6734
 Q0D  H9   H  HCR6  0   0.267   7.6863  -1.2674  -2.6426
 Q0D  H10  H  HCR6  0   0.267   6.2391  -2.9866  -3.6869
 Q0D  H11  H  HCR6  0   0.269   2.2654  -3.0296  -1.0664
 Q0D  H12  H  HCR6  0   0.285   1.4858  -1.8076   0.9043
 Q0D  H13  H  HNC1  0   0.420   2.3808   2.2546   1.2261
 Q0D  H14  H  HOH1  0   0.491   2.8167   1.2071  -2.9091
 Q0D  H15  H  HCR6  0   0.280  -0.5779   0.9499   2.6121
 Q0D  H16  H  HCR6  0   0.282  -2.5334   0.2006   1.3766
 Q0D  H17  H  HCR6  0   0.249  -7.3249   1.4073  -0.5020
 Q0D  H18  H  HCR6  0   0.255  -9.2162   1.2942   1.0735
 Q0D  H19  H  HCR6  0   0.256  -9.7507  -0.8325   2.2228
 Q0D  H20  H  HCR6  0   0.255  -8.3756  -2.8442   1.7807
 Q0D  H21  H  HCR6  0   0.249  -6.4873  -2.7285   0.2028

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
 Q0D  O2   S1   double    1.451  0.020  1.451
 Q0D  C19  C20  aromatic  1.368  0.020  1.368
 Q0D  C19  C18  aromatic  1.413  0.020  1.413
 Q0D  C20  C21  aromatic  1.411  0.020  1.411
 Q0D  C18  C17  aromatic  1.414  0.020  1.414
 Q0D  C18  C23  aromatic  1.419  0.020  1.419
 Q0D  C17  C16  aromatic  1.365  0.020  1.365
 Q0D  C21  C22  aromatic  1.367  0.020  1.367
 Q0D  C23  C22  aromatic  1.415  0.020  1.415
 Q0D  C23  C24  aromatic  1.411  0.020  1.411
 Q0D  C16  C15  aromatic  1.412  0.020  1.412
 Q0D  C15  C24  aromatic  1.368  0.020  1.368
 Q0D  C15  S1   single    1.768  0.020  1.768
 Q0D  O3   S1   double    1.451  0.020  1.451
 Q0D  S1   N    single    1.672  0.020  1.672
 Q0D  N    C14  single    1.416  0.020  1.416
 Q0D  C8   C9   aromatic  1.389  0.020  1.389
 Q0D  C8   C7   aromatic  1.388  0.020  1.388
 Q0D  O1   C    double    1.210  0.020  1.210
 Q0D  C14  C1   aromatic  1.405  0.020  1.405
 Q0D  C14  C13  aromatic  1.387  0.020  1.387
 Q0D  C9   C10  aromatic  1.389  0.020  1.389
 Q0D  C    O    single    1.320  0.020  1.320
 Q0D  C    C1   single    1.487  0.020  1.487
 Q0D  C7   C6   aromatic  1.393  0.020  1.393
 Q0D  C1   C2   aromatic  1.389  0.020  1.389
 Q0D  C13  C12  aromatic  1.385  0.020  1.385
 Q0D  C10  C11  aromatic  1.389  0.020  1.389
 Q0D  C6   C11  aromatic  1.393  0.020  1.393
 Q0D  C6   C5   single    1.505  0.020  1.505
 Q0D  C2   C3   aromatic  1.393  0.020  1.393
 Q0D  C12  C3   aromatic  1.392  0.020  1.392
 Q0D  C3   S    single    1.756  0.020  1.756
 Q0D  C5   C4   single    1.527  0.020  1.527
 Q0D  C4   S    single    1.814  0.020  1.814
 Q0D  C2   H1   single    0.930  0.020  1.080
 Q0D  C4   H2   single    0.970  0.020  1.090
 Q0D  C4   H3   single    0.970  0.020  1.090
 Q0D  C5   H4   single    0.970  0.020  1.090
 Q0D  C5   H5   single    0.970  0.020  1.090
 Q0D  C19  H6   single    0.930  0.020  1.080
 Q0D  C24  H7   single    0.930  0.020  1.080
 Q0D  C22  H8   single    0.930  0.020  1.080
 Q0D  C21  H9   single    0.930  0.020  1.080
 Q0D  C20  H10  single    0.930  0.020  1.080
 Q0D  C17  H11  single    0.930  0.020  1.080
 Q0D  C16  H12  single    0.930  0.020  1.080
 Q0D  N    H13  single    0.890  0.020  1.040
 Q0D  O    H14  single    0.850  0.020  0.980
 Q0D  C13  H15  single    0.930  0.020  1.080
 Q0D  C12  H16  single    0.930  0.020  1.080
 Q0D  C11  H17  single    0.930  0.020  1.080
 Q0D  C10  H18  single    0.930  0.020  1.080
 Q0D  C9   H19  single    0.930  0.020  1.080
 Q0D  C8   H20  single    0.930  0.020  1.080
 Q0D  C7   H21  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
 Q0D  C    C1   C14  121.11  3.000
 Q0D  C    C1   C2   119.40  3.000
 Q0D  C14  C1   C2   119.47  3.000
 Q0D  H1   C2   C3   119.16  3.000
 Q0D  H1   C2   C1   119.56  3.000
 Q0D  C3   C2   C1   121.27  3.000
 Q0D  H3   C4   H2   108.65  3.000
 Q0D  H3   C4   S    109.95  3.000
 Q0D  H2   C4   S    109.19  3.000
 Q0D  H3   C4   C5   110.20  3.000
 Q0D  H2   C4   C5   110.33  3.000
 Q0D  S    C4   C5   108.52  3.000
 Q0D  H5   C5   H4   107.27  3.000
 Q0D  H5   C5   C6   110.02  3.000
 Q0D  H4   C5   C6   110.10  3.000
 Q0D  H5   C5   C4   109.74  3.000
 Q0D  H4   C5   C4   109.58  3.000
 Q0D  C6   C5   C4   110.09  3.000
 Q0D  C7   C6   C11  118.70  3.000
 Q0D  C11  C6   C5   120.66  3.000
 Q0D  C7   C6   C5   120.62  3.000
 Q0D  C16  C15  S1   118.94  3.000
 Q0D  S1   C15  C24  119.15  3.000
 Q0D  C16  C15  C24  121.79  3.000
 Q0D  H6   C19  C18  119.01  3.000
 Q0D  H6   C19  C20  120.52  3.000
 Q0D  C18  C19  C20  120.47  3.000
 Q0D  C18  C23  C22  119.35  3.000
 Q0D  C22  C23  C24  121.41  3.000
 Q0D  C18  C23  C24  119.23  3.000
 Q0D  H7   C24  C23  118.97  3.000
 Q0D  H7   C24  C15  121.36  3.000
 Q0D  C23  C24  C15  119.67  3.000
 Q0D  N    S1   O2   105.29  3.000
 Q0D  N    S1   O3   107.30  3.000
 Q0D  O2   S1   O3   120.44  3.000
 Q0D  N    S1   C15  105.31  3.000
 Q0D  O3   S1   C15  108.15  3.000
 Q0D  O2   S1   C15  109.33  3.000
 Q0D  H8   C22  C21  120.55  3.000
 Q0D  H8   C22  C23  119.08  3.000
 Q0D  C21  C22  C23  120.37  3.000
 Q0D  H9   C21  C20  119.59  3.000
 Q0D  H9   C21  C22  120.09  3.000
 Q0D  C20  C21  C22  120.31  3.000
 Q0D  H10  C20  C21  119.47  3.000
 Q0D  H10  C20  C19  119.99  3.000
 Q0D  C21  C20  C19  120.54  3.000
 Q0D  C17  C18  C23  119.16  3.000
 Q0D  C23  C18  C19  118.95  3.000
 Q0D  C17  C18  C19  121.89  3.000
 Q0D  H11  C17  C16  119.78  3.000
 Q0D  H11  C17  C18  119.18  3.000
 Q0D  C16  C17  C18  121.04  3.000
 Q0D  H12  C16  C17  120.17  3.000
 Q0D  H12  C16  C15  120.73  3.000
 Q0D  C17  C16  C15  119.11  3.000
 Q0D  H13  N    C14  113.54  3.000
 Q0D  H13  N    S1   110.24  3.000
 Q0D  C14  N    S1   117.50  3.000
 Q0D  C13  C14  N    118.07  3.000
 Q0D  C13  C14  C1   118.95  3.000
 Q0D  N    C14  C1   122.96  3.000
 Q0D  O    C    O1   123.15  3.000
 Q0D  O    C    C1   112.81  3.000
 Q0D  O1   C    C1   124.03  3.000
 Q0D  H14  O    C    110.06  3.000
 Q0D  H15  C13  C12  119.39  3.000
 Q0D  H15  C13  C14  119.32  3.000
 Q0D  C12  C13  C14  121.29  3.000
 Q0D  H16  C12  C3   121.29  3.000
 Q0D  H16  C12  C13  118.54  3.000
 Q0D  C3   C12  C13  120.17  3.000
 Q0D  S    C3   C12  124.29  3.000
 Q0D  S    C3   C2   116.85  3.000
 Q0D  C12  C3   C2   118.86  3.000
 Q0D  C3   S    C4   103.62  3.000
 Q0D  H17  C11  C10  119.72  3.000
 Q0D  H17  C11  C6   119.53  3.000
 Q0D  C10  C11  C6   120.74  3.000
 Q0D  H18  C10  C9   120.10  3.000
 Q0D  H18  C10  C11  119.80  3.000
 Q0D  C9   C10  C11  120.11  3.000
 Q0D  H19  C9   C8   120.21  3.000
 Q0D  H19  C9   C10  120.18  3.000
 Q0D  C8   C9   C10  119.61  3.000
 Q0D  H20  C8   C7   119.80  3.000
 Q0D  H20  C8   C9   120.10  3.000
 Q0D  C7   C8   C9   120.09  3.000
 Q0D  H21  C7   C8   119.69  3.000
 Q0D  H21  C7   C6   119.56  3.000
 Q0D  C8   C7   C6   120.75  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
 Q0D  CONST_01  C12  C13  C14  C1     0.00   0.0  0
 Q0D  CONST_02  C12  C3   C2   C1     0.00   0.0  0
 Q0D  CONST_03  C13  C14  C1   C2     0.00   0.0  0
 Q0D  CONST_04  C13  C12  C3   C2     0.00   0.0  0
 Q0D  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 Q0D  CONST_06  C9   C10  C11  C6     0.00   0.0  0
 Q0D  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 Q0D  CONST_08  C18  C23  C24  C15    0.00   0.0  0
 Q0D  CONST_09  C22  C23  C24  C15  180.00   0.0  0
 Q0D  CONST_10  C22  C21  C20  C19    0.00   0.0  0
 Q0D  CONST_11  C16  C17  C18  C19  180.00   0.0  0
 Q0D  CONST_12  C22  C23  C18  C19    0.00   0.0  0
 Q0D  CONST_13  C24  C23  C18  C19  180.00   0.0  0
 Q0D  CONST_14  C20  C19  C18  C23    0.00   0.0  0
 Q0D  CONST_15  C16  C17  C18  C23    0.00   0.0  0
 Q0D  CONST_16  C20  C21  C22  C23    0.00   0.0  0
 Q0D  CONST_17  C16  C15  C24  C23    0.00   0.0  0
 Q0D  CONST_18  C17  C18  C23  C24    0.00   0.0  0
 Q0D  CONST_19  C21  C22  C23  C24  180.00   0.0  0
 Q0D  CONST_20  C17  C16  C15  C24    0.00   0.0  0
 Q0D  CONST_21  C17  C18  C23  C22  180.00   0.0  0
 Q0D  CONST_22  C18  C19  C20  C21    0.00   0.0  0
 Q0D  CONST_23  C18  C23  C22  C21    0.00   0.0  0
 Q0D  CONST_24  C17  C18  C19  C20  180.00   0.0  0
 Q0D  CONST_25  C3   C2   C1   C14    0.00   0.0  0
 Q0D  CONST_26  C3   C12  C13  C14    0.00   0.0  0
 Q0D  CONST_27  C8   C9   C10  C11    0.00   0.0  0
 Q0D  CONST_28  C8   C7   C6   C11    0.00   0.0  0
 Q0D  CONST_29  C7   C8   C9   C10    0.00   0.0  0
 Q0D  CONST_30  C7   C6   C11  C10    0.00   0.0  0
 Q0D  CONST_31  S    C3   C2   C1   180.00   0.0  0
 Q0D  CONST_32  N    C14  C1   C2   180.00   0.0  0
 Q0D  CONST_33  C8   C7   C6   C5   180.00   0.0  0
 Q0D  CONST_34  C10  C11  C6   C5   180.00   0.0  0
 Q0D  CONST_35  S1   C15  C24  C23  180.00   0.0  0
 Q0D  CONST_36  C17  C16  C15  S1   180.00   0.0  0
 Q0D  CONST_37  C12  C13  C14  N    180.00   0.0  0
 Q0D  CONST_38  C13  C14  C1   C    180.00   0.0  0
 Q0D  CONST_39  C3   C2   C1   C    180.00   0.0  0
 Q0D  CONST_40  S    C3   C12  C13  180.00   0.0  0
 Q0D  CONST_41  H15  C13  C14  C1   180.00   0.0  0
 Q0D  CONST_42  H16  C12  C3   C2   180.00   0.0  0
 Q0D  CONST_43  H20  C8   C7   C6   180.00   0.0  0
 Q0D  CONST_44  H18  C10  C11  C6   180.00   0.0  0
 Q0D  CONST_45  H11  C17  C16  C15  180.00   0.0  0
 Q0D  CONST_46  H9   C21  C20  C19  180.00   0.0  0
 Q0D  CONST_47  H6   C19  C18  C23  180.00   0.0  0
 Q0D  CONST_48  H8   C22  C23  C24    0.00   0.0  0
 Q0D  CONST_49  H12  C16  C15  C24  180.00   0.0  0
 Q0D  CONST_50  H10  C20  C21  C22  180.00   0.0  0
 Q0D  CONST_51  H7   C24  C23  C22    0.00   0.0  0
 Q0D  CONST_52  H1   C2   C1   C14  180.00   0.0  0
 Q0D  CONST_53  H19  C9   C10  C11  180.00   0.0  0
 Q0D  CONST_54  H21  C7   C6   C11  180.00   0.0  0
 Q0D  CONST_55  H17  C11  C10  C9   180.00   0.0  0
 Q0D  CONST_59  H14  O    C    C1   180.00   0.0  0
 Q0D  Var_01    O1   C    C1   C2   154.21  30.0  3
 Q0D  Var_02    C7   C6   C5   C4   -87.13  30.0  2
 Q0D  Var_03    C12  C3   S    C4     9.09  30.0  1
 Q0D  Var_04    C14  N    S1   C15   60.53  30.0  3
 Q0D  Var_05    O2   S1   C15  C24  -19.39  30.0  2
 Q0D  Var_06    S    C4   C5   C6   179.76  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
 Q0D  plan-1  C1   0.020
 Q0D  plan-1  C2   0.020
 Q0D  plan-1  N    0.020
 Q0D  plan-1  C14  0.020
 Q0D  plan-1  C    0.020
 Q0D  plan-1  C13  0.020
 Q0D  plan-1  C12  0.020
 Q0D  plan-1  C3   0.020
 Q0D  plan-1  S    0.020
 Q0D  plan-1  H1   0.020
 Q0D  plan-1  H15  0.020
 Q0D  plan-1  H16  0.020
 Q0D  plan-2  C5   0.020
 Q0D  plan-2  C6   0.020
 Q0D  plan-2  C11  0.020
 Q0D  plan-2  C10  0.020
 Q0D  plan-2  C9   0.020
 Q0D  plan-2  C8   0.020
 Q0D  plan-2  C7   0.020
 Q0D  plan-2  H17  0.020
 Q0D  plan-2  H18  0.020
 Q0D  plan-2  H19  0.020
 Q0D  plan-2  H20  0.020
 Q0D  plan-2  H21  0.020
 Q0D  plan-3  C15  0.020
 Q0D  plan-3  C19  0.020
 Q0D  plan-3  C23  0.020
 Q0D  plan-3  C24  0.020
 Q0D  plan-3  S1   0.020
 Q0D  plan-3  C22  0.020
 Q0D  plan-3  C21  0.020
 Q0D  plan-3  C20  0.020
 Q0D  plan-3  C18  0.020
 Q0D  plan-3  C17  0.020
 Q0D  plan-3  C16  0.020
 Q0D  plan-3  H6   0.020
 Q0D  plan-3  H7   0.020
 Q0D  plan-3  H8   0.020
 Q0D  plan-3  H9   0.020
 Q0D  plan-3  H10  0.020
 Q0D  plan-3  H11  0.020
 Q0D  plan-3  H12  0.020
 Q0D  plan-4  S1   0.020
 Q0D  plan-4  N    0.020
 Q0D  plan-4  C14  0.020
 Q0D  plan-4  H13  0.020
 Q0D  plan-5  C1   0.020
 Q0D  plan-5  C    0.020
 Q0D  plan-5  O1   0.020
 Q0D  plan-5  O    0.020
 Q0D  plan-5  H14  0.020

