# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:14:03 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)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
 0VU  0VU  4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide  ligand  54  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0VU
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
 0VU  C1   C  CR16  0  -0.227   4.8617   3.4418  -0.2367
 0VU  C2   C  CR16  0  -0.314   3.4785   3.5224  -0.1930
 0VU  C3   C  CR6   0   0.074   2.6982   2.3930  -0.4383
 0VU  C4   C  CR16  0  -0.308   3.3293   1.1865  -0.7350
 0VU  C5   C  CR6   0  -0.050   4.7136   1.1002  -0.7635
 0VU  C6   C  CR16  0  -0.259   5.4827   2.2337  -0.5151
 0VU  C7   C  C     0   0.514   5.3458  -0.1930  -1.1794
 0VU  N1   N  NT    0  -0.440   6.2694  -0.7300  -0.3581
 0VU  N2   N  N     0  -0.464  -1.5054   2.4172  -0.2661
 0VU  N3   N  N     0  -0.492   0.5841   1.3066  -0.2111
 0VU  N4   N  NH1   0  -0.772  -1.3164   0.1059   0.0231
 0VU  C8   C  CH2   0  -0.321   6.9492  -1.9601  -0.7418
 0VU  O1   O  O     0  -0.488   5.0321  -0.6833  -2.2568
 0VU  C9   C  CH2   0  -0.434   6.3512  -3.1583  -0.0153
 0VU  C10  C  CH2   0  -0.445   6.3944  -2.9386   1.4935
 0VU  C11  C  CH2   0  -0.426   5.7511  -1.6074   1.8677
 0VU  C12  C  CH2   0  -0.320   6.3545  -0.4552   1.0709
 0VU  C13  C  CR6   0   0.294   1.2233   2.4536  -0.3855
 0VU  C14  C  CR16  0  -0.394   0.5168   3.6498  -0.5216
 0VU  C15  C  CR16  0   0.013  -0.8581   3.5614  -0.4496
 0VU  C16  C  CR6   0   0.613  -0.7463   1.3355  -0.1601
 0VU  C17  C  CR6   0   0.389  -2.6313  -0.2915   0.1436
 0VU  C18  C  CR16  0  -0.305  -3.7383   0.5668   0.0923
 0VU  C19  C  CR16  0  -0.204  -5.0146   0.0554   0.2296
 0VU  C20  C  CR6   0  -0.237  -5.2135  -1.3058   0.4178
 0VU  C21  C  CR16  0  -0.224  -4.1267  -2.1691   0.4720
 0VU  C22  C  CR16  0  -0.348  -2.8512  -1.6634   0.3349
 0VU  S1   S  S     0   1.358  -6.8500  -1.9227   0.6038
 0VU  O2   O  OS    0  -0.657  -6.7625  -3.3020   1.0686
 0VU  O3   O  OS    0  -0.671  -7.6463  -0.9888   1.3890
 0VU  N5   N  NC2   0  -0.887  -7.4237  -1.8025  -0.9432
 0VU  H1   H  HCR6  0   0.269   5.4584   4.3235  -0.0440
 0VU  H2   H  HCR6  0   0.264   3.0161   4.4689   0.0540
 0VU  H3   H  HCR6  0   0.264   2.7292   0.3090  -0.9377
 0VU  H4   H  HCR6  0   0.273   6.5638   2.1765  -0.5440
 0VU  H5   H  HNH1  0   0.415  -0.6330  -0.6341   0.0869
 0VU  H6   H  HCH2  0   0.262   6.9001  -2.0812  -1.8207
 0VU  H7   H  HCH2  0   0.243   8.0039  -1.8514  -0.4706
 0VU  H8   H  HCH2  0   0.226   5.3183  -3.3015  -0.3465
 0VU  H9   H  HCH2  0   0.239   6.9026  -4.0597  -0.2911
 0VU  H10  H  HCH2  0   0.239   5.8979  -3.7593   2.0149
 0VU  H11  H  HCH2  0   0.218   7.4378  -2.9412   1.8265
 0VU  H12  H  HCH2  0   0.223   4.6746  -1.6444   1.6731
 0VU  H13  H  HCH2  0   0.241   5.8761  -1.4059   2.9338
 0VU  H14  H  HCH2  0   0.243   7.4086  -0.3263   1.3338
 0VU  H15  H  HCH2  0   0.272   5.8499   0.4761   1.3138
 0VU  H16  H  HCR6  0   0.278   0.9998   4.5990  -0.6944
 0VU  H17  H  HCR6  0   0.281  -1.4716   4.4493  -0.5494
 0VU  H18  H  HCR6  0   0.299  -3.6032   1.6257  -0.0498
 0VU  H19  H  HCR6  0   0.283  -5.8538   0.7371   0.1881
 0VU  H20  H  HCR6  0   0.283  -4.2630  -3.2312   0.6200
 0VU  H21  H  HCR6  0   0.283  -2.0080  -2.3418   0.3787
 0VU  H22  H  HNC2  0   0.413  -7.0090  -2.4890  -1.5656
 0VU  H23  H  HNC2  0   0.417  -8.4367  -1.8803  -0.9676

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
 0VU  C15  N2   aromatic  1.327  0.020  1.327
 0VU  C15  C14  aromatic  1.380  0.020  1.380
 0VU  N2   C16  aromatic  1.326  0.020  1.326
 0VU  C14  C13  aromatic  1.396  0.020  1.396
 0VU  C16  N4   single    1.368  0.020  1.368
 0VU  C16  N3   aromatic  1.332  0.020  1.332
 0VU  N4   C17  single    1.379  0.020  1.379
 0VU  C13  N3   aromatic  1.325  0.020  1.325
 0VU  C13  C3   single    1.477  0.020  1.477
 0VU  C18  C17  aromatic  1.402  0.020  1.402
 0VU  C18  C19  aromatic  1.382  0.020  1.382
 0VU  C2   C3   aromatic  1.394  0.020  1.394
 0VU  C2   C1   aromatic  1.386  0.020  1.386
 0VU  C17  C22  aromatic  1.403  0.020  1.403
 0VU  C3   C4   aromatic  1.394  0.020  1.394
 0VU  C19  C20  aromatic  1.389  0.020  1.389
 0VU  C1   C6   aromatic  1.387  0.020  1.387
 0VU  C22  C21  aromatic  1.379  0.020  1.379
 0VU  N5   S1   single    1.654  0.020  1.654
 0VU  C20  C21  aromatic  1.389  0.020  1.389
 0VU  C20  S1   single    1.759  0.020  1.759
 0VU  O3   S1   double    1.457  0.020  1.457
 0VU  C4   C5   aromatic  1.387  0.020  1.387
 0VU  C9   C8   single    1.523  0.020  1.523
 0VU  C9   C10  single    1.525  0.020  1.525
 0VU  C8   N1   single    1.457  0.020  1.457
 0VU  C6   C5   aromatic  1.392  0.020  1.392
 0VU  S1   O2   double    1.458  0.020  1.458
 0VU  C5   C7   single    1.498  0.020  1.498
 0VU  C10  C11  single    1.525  0.020  1.525
 0VU  N1   C7   single    1.348  0.020  1.348
 0VU  N1   C12  single    1.458  0.020  1.458
 0VU  C7   O1   double    1.225  0.020  1.225
 0VU  C12  C11  single    1.525  0.020  1.525
 0VU  C1   H1   single    0.930  0.020  1.080
 0VU  C2   H2   single    0.930  0.020  1.080
 0VU  C4   H3   single    0.930  0.020  1.080
 0VU  C6   H4   single    0.930  0.020  1.080
 0VU  N4   H5   single    0.860  0.020  1.020
 0VU  C8   H6   single    0.970  0.020  1.090
 0VU  C8   H7   single    0.970  0.020  1.090
 0VU  C9   H8   single    0.970  0.020  1.090
 0VU  C9   H9   single    0.970  0.020  1.090
 0VU  C10  H10  single    0.970  0.020  1.090
 0VU  C10  H11  single    0.970  0.020  1.090
 0VU  C11  H12  single    0.970  0.020  1.090
 0VU  C11  H13  single    0.970  0.020  1.090
 0VU  C12  H14  single    0.970  0.020  1.090
 0VU  C12  H15  single    0.970  0.020  1.090
 0VU  C14  H16  single    0.930  0.020  1.080
 0VU  C15  H17  single    0.930  0.020  1.080
 0VU  C18  H18  single    0.930  0.020  1.080
 0VU  C19  H19  single    0.930  0.020  1.080
 0VU  C21  H20  single    0.930  0.020  1.080
 0VU  C22  H21  single    0.930  0.020  1.080
 0VU  N5   H22  single    0.890  0.020  1.040
 0VU  N5   H23  single    0.890  0.020  1.040

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
 0VU  H1   C1   C6   119.92  3.000
 0VU  H1   C1   C2   119.83  3.000
 0VU  C6   C1   C2   120.25  3.000
 0VU  H2   C2   C3   120.63  3.000
 0VU  H2   C2   C1   118.98  3.000
 0VU  C3   C2   C1   120.38  3.000
 0VU  C13  C3   C4   119.69  3.000
 0VU  C4   C3   C2   119.03  3.000
 0VU  C13  C3   C2   121.28  3.000
 0VU  H3   C4   C5   119.93  3.000
 0VU  H3   C4   C3   119.39  3.000
 0VU  C5   C4   C3   120.67  3.000
 0VU  C7   C5   C6   121.28  3.000
 0VU  C7   C5   C4   118.71  3.000
 0VU  C6   C5   C4   119.80  3.000
 0VU  H4   C6   C5   120.24  3.000
 0VU  H4   C6   C1   119.90  3.000
 0VU  C5   C6   C1   119.86  3.000
 0VU  O1   C7   N1   123.52  3.000
 0VU  O1   C7   C5   118.79  3.000
 0VU  N1   C7   C5   117.64  3.000
 0VU  C12  N1   C8   112.96  3.000
 0VU  C12  N1   C7   124.22  3.000
 0VU  C8   N1   C7   119.72  3.000
 0VU  C16  N2   C15  115.80  3.000
 0VU  C16  N3   C13  117.92  3.000
 0VU  H5   N4   C17  115.39  3.000
 0VU  H5   N4   C16  112.67  3.000
 0VU  C17  N4   C16  131.94  3.000
 0VU  H7   C8   H6   107.50  3.000
 0VU  H7   C8   C9   109.76  3.000
 0VU  H6   C8   C9   111.60  3.000
 0VU  H7   C8   N1   107.49  3.000
 0VU  H6   C8   N1   109.54  3.000
 0VU  C9   C8   N1   110.81  3.000
 0VU  H9   C9   H8   106.99  3.000
 0VU  H9   C9   C10  110.75  3.000
 0VU  H8   C9   C10  110.18  3.000
 0VU  H9   C9   C8   109.30  3.000
 0VU  H8   C9   C8   109.22  3.000
 0VU  C10  C9   C8   110.33  3.000
 0VU  H11  C10  H10  106.63  3.000
 0VU  H11  C10  C11  109.22  3.000
 0VU  H10  C10  C11  110.32  3.000
 0VU  H11  C10  C9   109.11  3.000
 0VU  H10  C10  C9   110.57  3.000
 0VU  C11  C10  C9   110.88  3.000
 0VU  H13  C11  H12  107.00  3.000
 0VU  H13  C11  C12  108.98  3.000
 0VU  H12  C11  C12  108.76  3.000
 0VU  H13  C11  C10  110.63  3.000
 0VU  H12  C11  C10  109.98  3.000
 0VU  C12  C11  C10  111.37  3.000
 0VU  H15  C12  H14  107.02  3.000
 0VU  H15  C12  C11  110.30  3.000
 0VU  H14  C12  C11  110.16  3.000
 0VU  H15  C12  N1   110.70  3.000
 0VU  H14  C12  N1   108.30  3.000
 0VU  C11  C12  N1   110.28  3.000
 0VU  C14  C13  N3   120.71  3.000
 0VU  N3   C13  C3   116.81  3.000
 0VU  C14  C13  C3   122.48  3.000
 0VU  H16  C14  C15  120.72  3.000
 0VU  H16  C14  C13  122.88  3.000
 0VU  C15  C14  C13  116.39  3.000
 0VU  H17  C15  C14  120.45  3.000
 0VU  H17  C15  N2   116.29  3.000
 0VU  C14  C15  N2   123.26  3.000
 0VU  N4   C16  N3   113.70  3.000
 0VU  N3   C16  N2   125.92  3.000
 0VU  N4   C16  N2   120.37  3.000
 0VU  C22  C17  C18  118.69  3.000
 0VU  C22  C17  N4   116.32  3.000
 0VU  C18  C17  N4   124.99  3.000
 0VU  H18  C18  C19  119.54  3.000
 0VU  H18  C18  C17  120.52  3.000
 0VU  C19  C18  C17  119.95  3.000
 0VU  H19  C19  C20  120.78  3.000
 0VU  H19  C19  C18  118.65  3.000
 0VU  C20  C19  C18  120.57  3.000
 0VU  S1   C20  C21  120.40  3.000
 0VU  S1   C20  C19  119.43  3.000
 0VU  C21  C20  C19  120.16  3.000
 0VU  H20  C21  C22  119.37  3.000
 0VU  H20  C21  C20  121.15  3.000
 0VU  C22  C21  C20  119.47  3.000
 0VU  H21  C22  C21  119.10  3.000
 0VU  H21  C22  C17  119.74  3.000
 0VU  C21  C22  C17  121.15  3.000
 0VU  N5   S1   O3   105.54  3.000
 0VU  O3   S1   O2   117.87  3.000
 0VU  N5   S1   O2   112.80  3.000
 0VU  O2   S1   C20  108.03  3.000
 0VU  O3   S1   C20  109.92  3.000
 0VU  N5   S1   C20  101.43  3.000
 0VU  H23  N5   H22  109.92  3.000
 0VU  H23  N5   S1   111.25  3.000
 0VU  H22  N5   S1   112.49  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
 0VU  CONST_01  C13  C3   C2   C1    180.00   0.0  0
 0VU  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 0VU  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 0VU  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 0VU  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 0VU  CONST_08  C15  C14  C13  C3    180.00   0.0  0
 0VU  CONST_09  C16  N3   C13  C3    180.00   0.0  0
 0VU  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 0VU  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 0VU  CONST_14  C13  C3   C4   C5    180.00   0.0  0
 0VU  CONST_15  C13  C14  C15  N2      0.00   0.0  0
 0VU  CONST_16  C13  N3   C16  N2      0.00   0.0  0
 0VU  CONST_17  C15  N2   C16  N3      0.00   0.0  0
 0VU  CONST_18  C15  C14  C13  N3      0.00   0.0  0
 0VU  CONST_19  C16  N2   C15  C14     0.00   0.0  0
 0VU  CONST_20  C16  N3   C13  C14     0.00   0.0  0
 0VU  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 0VU  CONST_22  C20  C21  C22  C17     0.00   0.0  0
 0VU  CONST_23  C21  C22  C17  C18     0.00   0.0  0
 0VU  CONST_24  C21  C20  C19  C18     0.00   0.0  0
 0VU  CONST_25  C22  C17  C18  C19     0.00   0.0  0
 0VU  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 0VU  CONST_27  C7   C5   C6   C1    180.00   0.0  0
 0VU  CONST_28  C7   C5   C4   C3    180.00   0.0  0
 0VU  CONST_29  C15  N2   C16  N4    180.00   0.0  0
 0VU  CONST_30  C13  N3   C16  N4    180.00   0.0  0
 0VU  CONST_31  C19  C18  C17  N4    180.00   0.0  0
 0VU  CONST_32  C21  C22  C17  N4    180.00   0.0  0
 0VU  CONST_33  S1   C20  C19  C18   180.00   0.0  0
 0VU  CONST_34  S1   C20  C21  C22   180.00   0.0  0
 0VU  CONST_35  C8   N1   C7   C5    180.00   0.0  0
 0VU  CONST_37  H3   C4   C3   C2    180.00   0.0  0
 0VU  CONST_38  H4   C6   C1   C2    180.00   0.0  0
 0VU  CONST_39  H16  C14  C13  C3      0.00   0.0  0
 0VU  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 0VU  CONST_41  H2   C2   C3   C4    180.00   0.0  0
 0VU  CONST_42  H17  C15  C14  C13   180.00   0.0  0
 0VU  CONST_43  H19  C19  C18  C17   180.00   0.0  0
 0VU  CONST_44  H20  C21  C22  C17   180.00   0.0  0
 0VU  CONST_45  H21  C22  C17  C18   180.00   0.0  0
 0VU  CONST_46  H18  C18  C19  C20   180.00   0.0  0
 0VU  CONST_47  O1   C7   N1   C8      0.00   0.0  0
 0VU  Var_01    C10  C9   C8   N1    -55.83  30.0  1
 0VU  Var_02    C10  C11  C12  N1     54.54  30.0  1
 0VU  Var_03    C11  C10  C9   C8     52.96  30.0  1
 0VU  Var_04    C11  C12  N1   C8    -58.53  30.0  1
 0VU  Var_05    C12  N1   C8   C9     59.65  30.0  1
 0VU  Var_06    C12  C11  C10  C9    -52.75  30.0  1
 0VU  Var_07    N1   C7   C5   C4   -127.53  30.0  2
 0VU  Var_08    C17  N4   C16  N2     -0.66  30.0  2
 0VU  Var_09    C18  C17  N4   C16     0.25  30.0  2
 0VU  Var_10    N5   S1   C20  C19    73.27  30.0  2
 0VU  Var_11    H22  N5   S1   C20    71.75  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
 0VU  plan-1  C1   0.020
 0VU  plan-1  C2   0.020
 0VU  plan-1  C3   0.020
 0VU  plan-1  C4   0.020
 0VU  plan-1  C5   0.020
 0VU  plan-1  C6   0.020
 0VU  plan-1  C7   0.020
 0VU  plan-1  C13  0.020
 0VU  plan-1  H1   0.020
 0VU  plan-1  H2   0.020
 0VU  plan-1  H3   0.020
 0VU  plan-1  H4   0.020
 0VU  plan-2  C3   0.020
 0VU  plan-2  N2   0.020
 0VU  plan-2  N3   0.020
 0VU  plan-2  N4   0.020
 0VU  plan-2  C13  0.020
 0VU  plan-2  C14  0.020
 0VU  plan-2  C15  0.020
 0VU  plan-2  C16  0.020
 0VU  plan-2  H16  0.020
 0VU  plan-2  H17  0.020
 0VU  plan-3  N4   0.020
 0VU  plan-3  C17  0.020
 0VU  plan-3  C18  0.020
 0VU  plan-3  C19  0.020
 0VU  plan-3  C20  0.020
 0VU  plan-3  C21  0.020
 0VU  plan-3  C22  0.020
 0VU  plan-3  S1   0.020
 0VU  plan-3  H18  0.020
 0VU  plan-3  H19  0.020
 0VU  plan-3  H20  0.020
 0VU  plan-3  H21  0.020
 0VU  plan-4  C5   0.020
 0VU  plan-4  C7   0.020
 0VU  plan-4  N1   0.020
 0VU  plan-4  C8   0.020
 0VU  plan-4  O1   0.020
 0VU  plan-4  C12  0.020

