# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:08:13 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1
#
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
 72L  72L  4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide  ligand  50  32  .  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_72L
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
 72L  C5   C  CR15  0   0.122   0.7067   5.0526   0.4526
 72L  C6   C  CR6   0   0.389  -2.4366  -0.4345  -0.2004
 72L  C11  C  CR16  0  -0.304  -3.4131   0.5568  -0.0488
 72L  C7   C  CR16  0  -0.349  -2.8442  -1.7795  -0.2523
 72L  C8   C  CR16  0  -0.208  -4.1715  -2.1250  -0.1509
 72L  C9   C  CR6   0  -0.240  -5.1308  -1.1271   0.0007
 72L  C10  C  CR16  0  -0.221  -4.7491   0.2042   0.0474
 72L  N1   N  N     0  -0.497   0.9704   0.7342  -0.3718
 72L  N2   N  N     0  -0.482  -0.9364   2.1034   0.0192
 72L  N3   N  N     0  -0.457  -0.4376   4.4163   0.4068
 72L  CB   C  CR6   0   0.247   1.8182   1.7469  -0.2873
 72L  C2   C  CR6   0   0.582  -0.3439   0.9479  -0.2128
 72L  C    C  CR56  0   0.340  -0.0980   3.1289   0.1279
 72L  CA   C  CR56  0   0.195   1.2920   3.0057  -0.0108
 72L  N    N  NR15  0  -0.660   1.7749   4.2694   0.2111
 72L  N5   N  NH1   0  -0.776  -1.0852  -0.2035  -0.3162
 72L  S1   S  S     0   1.359  -6.8259  -1.5736   0.1294
 72L  OH   O  OS    0  -0.672  -7.0927  -2.7469  -0.6921
 72L  N6   N  NC2   0  -0.887  -6.9025  -2.1047   1.6958
 72L  O2   O  OS    0  -0.656  -7.6285  -0.3786  -0.1010
 72L  CG   C  CR6   0   0.101   3.2505   1.4617  -0.4739
 72L  CD1  C  CR16  0  -0.337   4.1152   2.4129  -1.0125
 72L  CE1  C  CR16  0  -0.221   5.4584   2.1108  -1.1772
 72L  C15  C  CR16  0  -0.308   5.9473   0.8674  -0.8102
 72L  CE2  C  CR6   0   0.110   5.0951  -0.1030  -0.2785
 72L  CD2  C  CR16  0  -0.349   3.7481   0.2096  -0.1203
 72L  C18  C  CR6   0   0.086   5.6048  -1.4364   0.1009
 72L  C19  C  CR16  0  -0.309   4.8407  -2.5815  -0.1305
 72L  C20  C  CR16  0  -0.239   5.3181  -3.8357   0.2198
 72L  C21  C  CR16  0  -0.265   6.5685  -3.9676   0.8093
 72L  C22  C  CR16  0  -0.240   7.3368  -2.8353   1.0468
 72L  C23  C  CR16  0  -0.308   6.8596  -1.5811   0.6949
 72L  H1   H  HCR5  0   0.301   0.8229   6.1050   0.6630
 72L  H3   H  HCR6  0   0.295  -3.1370   1.5969  -0.0083
 72L  H4   H  HCR6  0   0.282  -2.1025  -2.5599  -0.3704
 72L  H5   H  HCR6  0   0.283  -4.4518  -3.1692  -0.1907
 72L  H6   H  HCR6  0   0.281  -5.4867   0.9876   0.1564
 72L  H8   H  HNR5  0   0.433   2.7360   4.5700   0.2521
 72L  H9   H  HNH1  0   0.413  -0.5146  -1.0217  -0.4674
 72L  H10  H  HNC2  0   0.416  -7.7661  -2.6112   1.8714
 72L  H11  H  HNC2  0   0.413  -6.8056  -1.3482   2.3658
 72L  H12  H  HCR6  0   0.258   3.7490   3.3744  -1.3485
 72L  H13  H  HCR6  0   0.268   6.1241   2.8452  -1.6105
 72L  H14  H  HCR6  0   0.263   6.9951   0.6417  -0.9632
 72L  H15  H  HCR6  0   0.260   3.0728  -0.5200   0.3078
 72L  H16  H  HCR6  0   0.256   3.8720  -2.4967  -0.6082
 72L  H17  H  HCR6  0   0.259   4.7147  -4.7127   0.0244
 72L  H18  H  HCR6  0   0.259   6.9425  -4.9461   1.0805
 72L  H19  H  HCR6  0   0.259   8.3086  -2.9268   1.5144
 72L  H20  H  HCR6  0   0.256   7.4630  -0.7062   0.9036

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
 72L  CE1  C15  aromatic  1.386  0.020  1.386
 72L  CE1  CD1  aromatic  1.387  0.020  1.387
 72L  C15  CE2  aromatic  1.397  0.020  1.397
 72L  CD1  CG   aromatic  1.394  0.020  1.394
 72L  CE2  C18  single    1.477  0.020  1.477
 72L  CE2  CD2  aromatic  1.392  0.020  1.392
 72L  C19  C18  aromatic  1.396  0.020  1.396
 72L  C19  C20  aromatic  1.387  0.020  1.387
 72L  C18  C23  aromatic  1.396  0.020  1.396
 72L  C23  C22  aromatic  1.387  0.020  1.387
 72L  C20  C21  aromatic  1.389  0.020  1.389
 72L  CG   CD2  aromatic  1.393  0.020  1.393
 72L  CG   CB   single    1.472  0.020  1.472
 72L  C22  C21  aromatic  1.389  0.020  1.389
 72L  N    CA   aromatic  1.371  0.020  1.371
 72L  N    C5   aromatic  1.346  0.020  1.346
 72L  OH   S1   double    1.457  0.020  1.457
 72L  CB   CA   aromatic  1.392  0.020  1.392
 72L  CB   N1   aromatic  1.323  0.020  1.323
 72L  CA   C    aromatic  1.402  0.020  1.402
 72L  C5   N3   aromatic  1.310  0.020  1.310
 72L  N1   C2   aromatic  1.341  0.020  1.341
 72L  C    N3   aromatic  1.360  0.020  1.360
 72L  C    N2   aromatic  1.329  0.020  1.329
 72L  S1   O2   double    1.458  0.020  1.458
 72L  S1   N6   single    1.656  0.020  1.656
 72L  S1   C9   single    1.758  0.020  1.758
 72L  C8   C7   aromatic  1.375  0.020  1.375
 72L  C8   C9   aromatic  1.392  0.020  1.392
 72L  C7   C6   aromatic  1.406  0.020  1.406
 72L  C2   N2   aromatic  1.319  0.020  1.319
 72L  C2   N5   single    1.373  0.020  1.373
 72L  C9   C10  aromatic  1.386  0.020  1.386
 72L  C6   N5   single    1.376  0.020  1.376
 72L  C6   C11  aromatic  1.400  0.020  1.400
 72L  C10  C11  aromatic  1.385  0.020  1.385
 72L  C5   H1   single    0.930  0.020  1.080
 72L  C11  H3   single    0.930  0.020  1.080
 72L  C7   H4   single    0.930  0.020  1.080
 72L  C8   H5   single    0.930  0.020  1.080
 72L  C10  H6   single    0.930  0.020  1.080
 72L  N    H8   single    0.860  0.020  1.020
 72L  N5   H9   single    0.860  0.020  1.020
 72L  N6   H10  single    0.890  0.020  1.040
 72L  N6   H11  single    0.890  0.020  1.040
 72L  CD1  H12  single    0.930  0.020  1.080
 72L  CE1  H13  single    0.930  0.020  1.080
 72L  C15  H14  single    0.930  0.020  1.080
 72L  CD2  H15  single    0.930  0.020  1.080
 72L  C19  H16  single    0.930  0.020  1.080
 72L  C20  H17  single    0.930  0.020  1.080
 72L  C21  H18  single    0.930  0.020  1.080
 72L  C22  H19  single    0.930  0.020  1.080
 72L  C23  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
 72L  H1   C5   N    121.11  3.000
 72L  H1   C5   N3   125.05  3.000
 72L  N    C5   N3   113.84  3.000
 72L  N5   C6   C7   116.24  3.000
 72L  N5   C6   C11  125.13  3.000
 72L  C7   C6   C11  118.63  3.000
 72L  H3   C11  C10  119.38  3.000
 72L  H3   C11  C6   120.62  3.000
 72L  C10  C11  C6   120.01  3.000
 72L  H4   C7   C8   119.20  3.000
 72L  H4   C7   C6   119.65  3.000
 72L  C8   C7   C6   121.15  3.000
 72L  H5   C8   C9   121.14  3.000
 72L  H5   C8   C7   119.33  3.000
 72L  C9   C8   C7   119.53  3.000
 72L  S1   C9   C10  120.48  3.000
 72L  C10  C9   C8   120.16  3.000
 72L  S1   C9   C8   119.36  3.000
 72L  H6   C10  C9   120.76  3.000
 72L  H6   C10  C11  118.71  3.000
 72L  C9   C10  C11  120.53  3.000
 72L  C2   N1   CB   119.89  3.000
 72L  C    N2   C2   114.01  3.000
 72L  C    N3   C5   104.40  3.000
 72L  CG   CB   CA   124.62  3.000
 72L  CA   CB   N1   117.54  3.000
 72L  CG   CB   N1   117.83  3.000
 72L  N5   C2   N2   120.34  3.000
 72L  N5   C2   N1   112.74  3.000
 72L  N2   C2   N1   126.92  3.000
 72L  CA   C    N3   110.54  3.000
 72L  N3   C    N2   126.12  3.000
 72L  CA   C    N2   123.32  3.000
 72L  N    CA   C    104.60  3.000
 72L  C    CA   CB   118.28  3.000
 72L  N    CA   CB   137.10  3.000
 72L  H8   N    CA   128.13  3.000
 72L  H8   N    C5   125.15  3.000
 72L  CA   N    C5   106.61  3.000
 72L  H9   N5   C2   112.70  3.000
 72L  H9   N5   C6   115.59  3.000
 72L  C2   N5   C6   131.65  3.000
 72L  O2   S1   N6   112.77  3.000
 72L  N6   S1   OH   105.47  3.000
 72L  O2   S1   OH   118.04  3.000
 72L  N6   S1   C9   101.27  3.000
 72L  O2   S1   C9   108.13  3.000
 72L  OH   S1   C9   109.87  3.000
 72L  H11  N6   H10  109.78  3.000
 72L  H11  N6   S1   112.39  3.000
 72L  H10  N6   S1   111.26  3.000
 72L  CD2  CG   CD1  119.33  3.000
 72L  CD2  CG   CB   119.31  3.000
 72L  CD1  CG   CB   121.35  3.000
 72L  H12  CD1  CE1  118.97  3.000
 72L  H12  CD1  CG   121.09  3.000
 72L  CE1  CD1  CG   119.88  3.000
 72L  H13  CE1  C15  119.88  3.000
 72L  H13  CE1  CD1  119.72  3.000
 72L  C15  CE1  CD1  120.39  3.000
 72L  H14  C15  CE2  119.97  3.000
 72L  H14  C15  CE1  119.41  3.000
 72L  CE2  C15  CE1  120.60  3.000
 72L  C18  CE2  CD2  120.50  3.000
 72L  CD2  CE2  C15  118.54  3.000
 72L  C18  CE2  C15  120.96  3.000
 72L  H15  CD2  CE2  119.83  3.000
 72L  H15  CD2  CG   118.90  3.000
 72L  CE2  CD2  CG   121.25  3.000
 72L  C23  C18  C19  118.53  3.000
 72L  C23  C18  CE2  120.88  3.000
 72L  C19  C18  CE2  120.60  3.000
 72L  H16  C19  C20  119.34  3.000
 72L  H16  C19  C18  119.89  3.000
 72L  C20  C19  C18  120.76  3.000
 72L  H17  C20  C21  120.11  3.000
 72L  H17  C20  C19  119.68  3.000
 72L  C21  C20  C19  120.20  3.000
 72L  H18  C21  C22  120.22  3.000
 72L  H18  C21  C20  120.23  3.000
 72L  C22  C21  C20  119.55  3.000
 72L  H19  C22  C23  119.66  3.000
 72L  H19  C22  C21  120.11  3.000
 72L  C23  C22  C21  120.23  3.000
 72L  H20  C23  C22  119.33  3.000
 72L  H20  C23  C18  119.94  3.000
 72L  C22  C23  C18  120.73  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
 72L  CONST_01  CB   CA   N    C5    180.00   0.0  0
 72L  CONST_02  C    CA   N    C5      0.00   0.0  0
 72L  CONST_03  CA   C    N3   C5      0.00   0.0  0
 72L  CONST_04  N2   C    N3   C5    180.00   0.0  0
 72L  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 72L  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 72L  CONST_07  C8   C7   C6   C11     0.00   0.0  0
 72L  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 72L  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 72L  CONST_10  C10  C11  C6   C7      0.00   0.0  0
 72L  CONST_13  N    CA   CB   N1    180.00   0.0  0
 72L  CONST_14  C    CA   CB   N1      0.00   0.0  0
 72L  CONST_15  C    N2   C2   N1      0.00   0.0  0
 72L  CONST_16  N    CA   C    N2    180.00   0.0  0
 72L  CONST_17  CB   CA   C    N2      0.00   0.0  0
 72L  CONST_18  CB   N1   C2   N2      0.00   0.0  0
 72L  CONST_19  CA   N    C5   N3      0.00   0.0  0
 72L  CONST_20  N    CA   C    N3      0.00   0.0  0
 72L  CONST_21  CB   CA   C    N3    180.00   0.0  0
 72L  CONST_22  C2   N2   C    N3    180.00   0.0  0
 72L  CONST_23  CE1  CD1  CG   CB    180.00   0.0  0
 72L  CONST_24  CE2  CD2  CG   CB    180.00   0.0  0
 72L  CONST_25  CG   CB   N1   C2    180.00   0.0  0
 72L  CONST_26  CA   CB   N1   C2      0.00   0.0  0
 72L  CONST_27  CA   C    N2   C2      0.00   0.0  0
 72L  CONST_28  CG   CB   CA   C     180.00   0.0  0
 72L  CONST_29  N    C5   N3   C       0.00   0.0  0
 72L  CONST_32  CG   CB   CA   N       0.00   0.0  0
 72L  CONST_33  C15  CE1  CD1  CG      0.00   0.0  0
 72L  CONST_34  C15  CE2  CD2  CG      0.00   0.0  0
 72L  CONST_35  C18  CE2  CD2  CG    180.00   0.0  0
 72L  CONST_36  CE2  C15  CE1  CD1     0.00   0.0  0
 72L  CONST_37  CE2  CD2  CG   CD1     0.00   0.0  0
 72L  CONST_38  C18  CE2  C15  CE1   180.00   0.0  0
 72L  CONST_39  CD2  CE2  C15  CE1     0.00   0.0  0
 72L  CONST_40  CD2  CG   CD1  CE1     0.00   0.0  0
 72L  CONST_43  C20  C19  C18  CE2   180.00   0.0  0
 72L  CONST_44  C22  C23  C18  CE2   180.00   0.0  0
 72L  CONST_47  C21  C20  C19  C18     0.00   0.0  0
 72L  CONST_48  C21  C22  C23  C18     0.00   0.0  0
 72L  CONST_49  C22  C23  C18  C19     0.00   0.0  0
 72L  CONST_50  C22  C21  C20  C19     0.00   0.0  0
 72L  CONST_51  C23  C18  C19  C20     0.00   0.0  0
 72L  CONST_52  C23  C22  C21  C20     0.00   0.0  0
 72L  CONST_53  S1   C9   C10  C11   180.00   0.0  0
 72L  CONST_54  S1   C9   C8   C7    180.00   0.0  0
 72L  CONST_55  N5   C6   C7   C8    180.00   0.0  0
 72L  CONST_56  N5   C6   C11  C10   180.00   0.0  0
 72L  CONST_57  N5   C2   N1   CB    180.00   0.0  0
 72L  CONST_58  N5   C2   N2   C     180.00   0.0  0
 72L  CONST_59  H5   C8   C7   C6    180.00   0.0  0
 72L  CONST_60  H6   C10  C11  C6    180.00   0.0  0
 72L  CONST_61  H4   C7   C6   C11   180.00   0.0  0
 72L  CONST_62  H3   C11  C6   C7    180.00   0.0  0
 72L  CONST_63  H8   N    C5   N3    180.00   0.0  0
 72L  CONST_64  H12  CD1  CG   CB      0.00   0.0  0
 72L  CONST_65  H15  CD2  CG   CB      0.00   0.0  0
 72L  CONST_66  H1   C5   N3   C     180.00   0.0  0
 72L  CONST_67  H13  CE1  CD1  CG    180.00   0.0  0
 72L  CONST_68  H14  C15  CE1  CD1   180.00   0.0  0
 72L  CONST_69  H16  C19  C18  CE2     0.00   0.0  0
 72L  CONST_70  H20  C23  C18  CE2     0.00   0.0  0
 72L  CONST_71  H17  C20  C19  C18   180.00   0.0  0
 72L  CONST_72  H19  C22  C23  C18   180.00   0.0  0
 72L  CONST_73  H18  C21  C20  C19   180.00   0.0  0
 72L  Var_01    N1   C2   N5   C6    178.86  30.0  3
 72L  Var_02    C2   N5   C6   C11     5.94  30.0  2
 72L  Var_03    OH   S1   C9   C8    -34.07  30.0  3
 72L  Var_04    H10  N6   S1   C9   -166.25  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
 72L  plan-1  C6   0.020
 72L  plan-1  C11  0.020
 72L  plan-1  C7   0.020
 72L  plan-1  C8   0.020
 72L  plan-1  C9   0.020
 72L  plan-1  C10  0.020
 72L  plan-1  N5   0.020
 72L  plan-1  S1   0.020
 72L  plan-1  H3   0.020
 72L  plan-1  H4   0.020
 72L  plan-1  H5   0.020
 72L  plan-1  H6   0.020
 72L  plan-2  CB   0.020
 72L  plan-2  CG   0.020
 72L  plan-2  CD1  0.020
 72L  plan-2  CE1  0.020
 72L  plan-2  C15  0.020
 72L  plan-2  CE2  0.020
 72L  plan-2  CD2  0.020
 72L  plan-2  C18  0.020
 72L  plan-2  H12  0.020
 72L  plan-2  H13  0.020
 72L  plan-2  H14  0.020
 72L  plan-2  H15  0.020
 72L  plan-3  CE2  0.020
 72L  plan-3  C18  0.020
 72L  plan-3  C19  0.020
 72L  plan-3  C20  0.020
 72L  plan-3  C21  0.020
 72L  plan-3  C22  0.020
 72L  plan-3  C23  0.020
 72L  plan-3  H16  0.020
 72L  plan-3  H17  0.020
 72L  plan-3  H18  0.020
 72L  plan-3  H19  0.020
 72L  plan-3  H20  0.020
 72L  plan-4  C5   0.020
 72L  plan-4  N1   0.020
 72L  plan-4  N2   0.020
 72L  plan-4  N3   0.020
 72L  plan-4  CB   0.020
 72L  plan-4  C2   0.020
 72L  plan-4  C    0.020
 72L  plan-4  CA   0.020
 72L  plan-4  N    0.020
 72L  plan-4  N5   0.020
 72L  plan-4  CG   0.020
 72L  plan-4  H1   0.020
 72L  plan-4  H8   0.020

