# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:33:17 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-[(2S)-1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-yl-pentan-2-yl]-N-hydroxy-methanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
#
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
 TQJ  TQJ  N-[(2S)-1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-yl-pentan-2-yl]-N-hydroxy-methanamide  ligand  56  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TQJ
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
 TQJ  N1    N   N     0  -0.575    0.6689   0.4468   0.9758
 TQJ  S2    S   S     0   1.376   -0.8672   0.7963   1.4730
 TQJ  C3    C   CH2   0  -0.314    1.2562   1.2673  -0.0813
 TQJ  C4    C   CH2   0  -0.309    1.0419  -0.9576   0.8487
 TQJ  C5    C   CH2   0  -0.648   -1.9467   0.3126   0.1249
 TQJ  O6    O   OS    0  -0.661   -1.1503  -0.0622   2.6131
 TQJ  O7    O   OS    0  -0.655   -0.9423   2.2401   1.6370
 TQJ  C8    C   CH2   0  -0.295    2.7655   1.1440  -0.0173
 TQJ  C9    C   CH2   0  -0.296    2.5542  -1.0879   0.9033
 TQJ  C10   C   CH1   0  -0.100   -3.4288   0.3277   0.5065
 TQJ  N11   N   NT    0  -0.513    3.1782  -0.2455  -0.0949
 TQJ  C12   C   CH2   0  -0.424   -4.2771  -0.1632  -0.6683
 TQJ  N13   N   NT    0  -0.180   -3.8719   1.6166   1.0199
 TQJ  C14   C   CR6   0   0.561    4.3804  -0.5719  -0.6623
 TQJ  C15   C   CH2   0  -0.435   -5.7507  -0.3048  -0.3142
 TQJ  C16   C   C1    0   0.266   -3.7846   2.7847   0.3550
 TQJ  O17   O   OH1   0  -0.542   -4.0025   1.7145   2.3824
 TQJ  C18   C   CR16  0  -0.407    5.0097  -1.8164  -0.4518
 TQJ  N19   N   N     0  -0.470    4.9388   0.3409  -1.4574
 TQJ  C20   C   CH2   0  -0.495   -6.5529  -0.8939  -1.4775
 TQJ  O21   O   O     0  -0.474   -3.4952   2.8842  -0.8218
 TQJ  C22   C   CR16  0  -0.113    6.1907  -2.0891  -1.1051
 TQJ  C23   C   CR16  0  -0.037    6.0757   0.0773  -2.0801
 TQJ  C24   C   CR6   0   0.352   -7.9980  -1.0446  -1.1128
 TQJ  C25   C   CR6   0  -0.221    6.7402  -1.1274  -1.9448
 TQJ  N26   N   N     0  -0.408   -8.8314  -0.0748  -1.4778
 TQJ  N27   N   N     0  -0.406   -8.3399  -2.1228  -0.4119
 TQJ  BR28  BR  BR    0  -0.048    8.3540  -1.4408  -2.8622
 TQJ  C29   C   CR16  0  -0.029  -10.1018  -0.1981  -1.1131
 TQJ  C30   C   CR16  0  -0.029   -9.6114  -2.2342  -0.0521
 TQJ  C31   C   CR16  0  -0.345  -10.5587  -1.2803  -0.3825
 TQJ  H3    H   HCH2  0   0.246    0.8991   0.9513  -1.0688
 TQJ  H3A   H   HCH2  0   0.281    0.9881   2.3115   0.0641
 TQJ  H4    H   HCH2  0   0.285    0.6184  -1.5360   1.6668
 TQJ  H4A   H   HCH2  0   0.245    0.6794  -1.3789  -0.0974
 TQJ  H5    H   HCH2  0   0.310   -1.7333   0.9743  -0.7153
 TQJ  H5A   H   HCH2  0   0.317   -1.6648  -0.7040  -0.1572
 TQJ  H8    H   HCH2  0   0.282    3.1957   1.6982  -0.8458
 TQJ  H8A   H   HCH2  0   0.239    3.1266   1.5963   0.9152
 TQJ  H9    H   HCH2  0   0.245    2.9126  -0.8369   1.9093
 TQJ  H9A   H   HCH2  0   0.273    2.7803  -2.1352   0.7196
 TQJ  H10   H   HCH1  0   0.299   -3.5737  -0.3759   1.3277
 TQJ  H12   H   HCH2  0   0.248   -4.1539   0.4961  -1.5286
 TQJ  H12A  H   HCH2  0   0.247   -3.8838  -1.1408  -0.9614
 TQJ  H15   H   HCH2  0   0.235   -5.8574  -0.9535   0.5603
 TQJ  H15A  H   HCH2  0   0.239   -6.1731   0.6668  -0.0439
 TQJ  H16   H   H     0   0.225   -4.0268   3.6443   0.9958
 TQJ  HO17  H   HOH1  0   0.478   -4.9222   1.4901   2.5790
 TQJ  H18   H   HCR6  0   0.281    4.6034  -2.5631   0.2126
 TQJ  H20   H   HCH2  0   0.248   -6.4699  -0.2431  -2.3495
 TQJ  H20A  H   HCH2  0   0.250   -6.1422  -1.8701  -1.7437
 TQJ  H22   H   HCR6  0   0.289    6.6756  -3.0438  -0.9485
 TQJ  H23   H   HCR6  0   0.276    6.4706   0.8650  -2.7131
 TQJ  H29   H   HCR6  0   0.277  -10.7770   0.5941  -1.4171
 TQJ  H30   H   HCR6  0   0.277   -9.8838  -3.1165   0.5166
 TQJ  H31   H   HCR6  0   0.282  -11.5936  -1.3761  -0.0889

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
 TQJ  N1   S2    single    1.652  0.020  1.652
 TQJ  N1   C3    single    1.461  0.020  1.461
 TQJ  N1   C4    single    1.459  0.020  1.459
 TQJ  S2   C5    single    1.794  0.020  1.794
 TQJ  S2   O6    double    1.455  0.020  1.455
 TQJ  S2   O7    double    1.455  0.020  1.455
 TQJ  C3   C8    single    1.516  0.020  1.516
 TQJ  C4   C9    single    1.519  0.020  1.519
 TQJ  C5   C10   single    1.531  0.020  1.531
 TQJ  C8   N11   single    1.452  0.020  1.452
 TQJ  C9   N11   single    1.448  0.020  1.448
 TQJ  C10  C12   single    1.530  0.020  1.530
 TQJ  C10  N13   single    1.456  0.020  1.456
 TQJ  N11  C14   single    1.369  0.020  1.369
 TQJ  C12  C15   single    1.522  0.020  1.522
 TQJ  N13  C16   single    1.347  0.020  1.347
 TQJ  N13  O17   single    1.372  0.020  1.372
 TQJ  C14  C18   aromatic  1.410  0.020  1.410
 TQJ  C14  N19   aromatic  1.333  0.020  1.333
 TQJ  C15  C20   single    1.531  0.020  1.531
 TQJ  C16  O21   double    1.216  0.020  1.216
 TQJ  C18  C22   aromatic  1.377  0.020  1.377
 TQJ  N19  C23   aromatic  1.323  0.020  1.323
 TQJ  C20  C24   single    1.498  0.020  1.498
 TQJ  C22  C25   aromatic  1.390  0.020  1.390
 TQJ  C23  C25   aromatic  1.382  0.020  1.382
 TQJ  C24  N26   aromatic  1.330  0.020  1.330
 TQJ  C24  N27   aromatic  1.331  0.020  1.331
 TQJ  C25  BR28  single    1.883  0.020  1.883
 TQJ  N26  C29   aromatic  1.327  0.020  1.327
 TQJ  N27  C30   aromatic  1.326  0.020  1.326
 TQJ  C29  C31   aromatic  1.383  0.020  1.383
 TQJ  C30  C31   aromatic  1.384  0.020  1.384
 TQJ  C3   H3    single    0.970  0.020  1.090
 TQJ  C3   H3A   single    0.970  0.020  1.090
 TQJ  C4   H4    single    0.970  0.020  1.090
 TQJ  C4   H4A   single    0.970  0.020  1.090
 TQJ  C5   H5    single    0.970  0.020  1.090
 TQJ  C5   H5A   single    0.970  0.020  1.090
 TQJ  C8   H8    single    0.970  0.020  1.090
 TQJ  C8   H8A   single    0.970  0.020  1.090
 TQJ  C9   H9    single    0.970  0.020  1.090
 TQJ  C9   H9A   single    0.970  0.020  1.090
 TQJ  C10  H10   single    0.970  0.020  1.090
 TQJ  C12  H12   single    0.970  0.020  1.090
 TQJ  C12  H12A  single    0.970  0.020  1.090
 TQJ  C15  H15   single    0.970  0.020  1.090
 TQJ  C15  H15A  single    0.970  0.020  1.090
 TQJ  C16  H16   single    0.930  0.020  1.080
 TQJ  O17  HO17  single    0.850  0.020  0.980
 TQJ  C18  H18   single    0.930  0.020  1.080
 TQJ  C20  H20   single    0.970  0.020  1.090
 TQJ  C20  H20A  single    0.970  0.020  1.090
 TQJ  C22  H22   single    0.930  0.020  1.080
 TQJ  C23  H23   single    0.930  0.020  1.080
 TQJ  C29  H29   single    0.930  0.020  1.080
 TQJ  C30  H30   single    0.930  0.020  1.080
 TQJ  C31  H31   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
 TQJ  C4    N1   C3   112.01  3.000
 TQJ  C4    N1   S2   117.88  3.000
 TQJ  C3    N1   S2   118.21  3.000
 TQJ  O7    S2   O6   119.15  3.000
 TQJ  O7    S2   C5   108.74  3.000
 TQJ  O6    S2   C5   108.23  3.000
 TQJ  O7    S2   N1   106.97  3.000
 TQJ  O6    S2   N1   106.98  3.000
 TQJ  C5    S2   N1   106.04  3.000
 TQJ  H3A   C3   H3   108.46  3.000
 TQJ  H3A   C3   C8   108.54  3.000
 TQJ  H3    C3   C8   109.81  3.000
 TQJ  H3A   C3   N1   110.07  3.000
 TQJ  H3    C3   N1   111.02  3.000
 TQJ  C8    C3   N1   108.90  3.000
 TQJ  H4A   C4   H4   108.40  3.000
 TQJ  H4A   C4   C9   109.09  3.000
 TQJ  H4    C4   C9   108.36  3.000
 TQJ  H4A   C4   N1   111.12  3.000
 TQJ  H4    C4   N1   110.29  3.000
 TQJ  C9    C4   N1   109.52  3.000
 TQJ  H5A   C5   H5   108.38  3.000
 TQJ  H5A   C5   C10  108.88  3.000
 TQJ  H5    C5   C10  112.06  3.000
 TQJ  H5A   C5   S2   106.85  3.000
 TQJ  H5    C5   S2   107.32  3.000
 TQJ  C10   C5   S2   113.13  3.000
 TQJ  H8A   C8   H8   107.92  3.000
 TQJ  H8A   C8   N11  110.27  3.000
 TQJ  H8    C8   N11  109.59  3.000
 TQJ  H8A   C8   C3   109.26  3.000
 TQJ  H8    C8   C3   108.71  3.000
 TQJ  N11   C8   C3   111.02  3.000
 TQJ  H9A   C9   H9   107.90  3.000
 TQJ  H9A   C9   N11  110.76  3.000
 TQJ  H9    C9   N11  111.01  3.000
 TQJ  H9A   C9   C4   106.48  3.000
 TQJ  H9    C9   C4   109.80  3.000
 TQJ  N11   C9   C4   110.76  3.000
 TQJ  H10   C10  N13  105.37  3.000
 TQJ  H10   C10  C12  107.30  3.000
 TQJ  N13   C10  C12  112.71  3.000
 TQJ  H10   C10  C5   108.05  3.000
 TQJ  N13   C10  C5   113.03  3.000
 TQJ  C12   C10  C5   110.01  3.000
 TQJ  C14   N11  C9   121.71  3.000
 TQJ  C14   N11  C8   120.00  3.000
 TQJ  C9    N11  C8   113.43  3.000
 TQJ  H12A  C12  H12  106.76  3.000
 TQJ  H12A  C12  C15  109.10  3.000
 TQJ  H12   C12  C15  110.42  3.000
 TQJ  H12A  C12  C10  107.05  3.000
 TQJ  H12   C12  C10  110.43  3.000
 TQJ  C15   C12  C10  112.83  3.000
 TQJ  O17   N13  C16  115.75  3.000
 TQJ  O17   N13  C10  116.24  3.000
 TQJ  C16   N13  C10  125.01  3.000
 TQJ  N19   C14  C18  120.42  3.000
 TQJ  N19   C14  N11  116.86  3.000
 TQJ  C18   C14  N11  122.71  3.000
 TQJ  H15A  C15  H15  106.96  3.000
 TQJ  H15A  C15  C20  109.11  3.000
 TQJ  H15   C15  C20  109.16  3.000
 TQJ  H15A  C15  C12  110.41  3.000
 TQJ  H15   C15  C12  109.60  3.000
 TQJ  C20   C15  C12  111.49  3.000
 TQJ  H16   C16  O21  123.55  3.000
 TQJ  H16   C16  N13  112.09  3.000
 TQJ  O21   C16  N13  124.35  3.000
 TQJ  HO17  O17  N13  106.01  3.000
 TQJ  H18   C18  C22  118.56  3.000
 TQJ  H18   C18  C14  122.32  3.000
 TQJ  C22   C18  C14  119.12  3.000
 TQJ  C23   N19  C14  120.28  3.000
 TQJ  H20A  C20  H20  108.04  3.000
 TQJ  H20A  C20  C24  109.40  3.000
 TQJ  H20   C20  C24  109.15  3.000
 TQJ  H20A  C20  C15  109.40  3.000
 TQJ  H20   C20  C15  109.75  3.000
 TQJ  C24   C20  C15  111.05  3.000
 TQJ  H22   C22  C25  121.38  3.000
 TQJ  H22   C22  C18  119.37  3.000
 TQJ  C25   C22  C18  119.25  3.000
 TQJ  H23   C23  C25  120.99  3.000
 TQJ  H23   C23  N19  116.28  3.000
 TQJ  C25   C23  N19  122.73  3.000
 TQJ  N27   C24  N26  125.07  3.000
 TQJ  N27   C24  C20  117.24  3.000
 TQJ  N26   C24  C20  117.67  3.000
 TQJ  BR28  C25  C23  120.62  3.000
 TQJ  BR28  C25  C22  121.20  3.000
 TQJ  C23   C25  C22  118.17  3.000
 TQJ  C29   N26  C24  117.17  3.000
 TQJ  C30   N27  C24  117.22  3.000
 TQJ  H29   C29  C31  120.93  3.000
 TQJ  H29   C29  N26  116.81  3.000
 TQJ  C31   C29  N26  122.27  3.000
 TQJ  H30   C30  C31  120.92  3.000
 TQJ  H30   C30  N27  116.84  3.000
 TQJ  C31   C30  N27  122.24  3.000
 TQJ  H31   C31  C30  121.98  3.000
 TQJ  H31   C31  C29  121.97  3.000
 TQJ  C30   C31  C29  116.04  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
 TQJ  CONST_01  C25   C22  C18  C14     0.00   0.0  0
 TQJ  CONST_02  C25   C23  N19  C14     0.00   0.0  0
 TQJ  CONST_03  C23   N19  C14  C18     0.00   0.0  0
 TQJ  CONST_04  C23   C25  C22  C18     0.00   0.0  0
 TQJ  CONST_05  C22   C18  C14  N19     0.00   0.0  0
 TQJ  CONST_06  C22   C25  C23  N19     0.00   0.0  0
 TQJ  CONST_07  C31   C29  N26  C24     0.00   0.0  0
 TQJ  CONST_08  C31   C30  N27  C24     0.00   0.0  0
 TQJ  CONST_09  C30   N27  C24  N26     0.00   0.0  0
 TQJ  CONST_10  C30   C31  C29  N26     0.00   0.0  0
 TQJ  CONST_11  C29   N26  C24  N27     0.00   0.0  0
 TQJ  CONST_12  C29   C31  C30  N27     0.00   0.0  0
 TQJ  CONST_13  C22   C18  C14  N11   180.00   0.0  0
 TQJ  CONST_14  C23   N19  C14  N11   180.00   0.0  0
 TQJ  CONST_15  BR28  C25  C22  C18   180.00   0.0  0
 TQJ  CONST_16  BR28  C25  C23  N19   180.00   0.0  0
 TQJ  CONST_17  C29   N26  C24  C20   180.00   0.0  0
 TQJ  CONST_18  C30   N27  C24  C20   180.00   0.0  0
 TQJ  CONST_19  H18   C18  C14  N11     0.00   0.0  0
 TQJ  CONST_20  H22   C22  C18  C14   180.00   0.0  0
 TQJ  CONST_21  H23   C23  N19  C14   180.00   0.0  0
 TQJ  CONST_22  H29   C29  N26  C24   180.00   0.0  0
 TQJ  CONST_23  H30   C30  N27  C24   180.00   0.0  0
 TQJ  CONST_24  H31   C31  C29  N26   180.00   0.0  0
 TQJ  CONST_25  O21   C16  N13  C10     0.00   0.0  0
 TQJ  CONST_26  O21   C16  N13  O17   180.00   0.0  0
 TQJ  Var_01    N11   C8   C3   N1     55.46  30.0  1
 TQJ  Var_02    N11   C9   C4   N1    -54.77  30.0  1
 TQJ  Var_03    C9    C4   N1   C3     58.92  30.0  1
 TQJ  Var_04    C9    N11  C8   C3    -54.66  30.0  1
 TQJ  Var_05    C8    C3   N1   C4    -59.08  30.0  1
 TQJ  Var_06    C8    N11  C9   C4     54.01  30.0  1
 TQJ  Var_07    C18   C14  N11  C8    162.08  30.0  2
 TQJ  Var_08    C5    S2   N1   C3     70.62  30.0  3
 TQJ  Var_09    N26   C24  C20  C15    96.22  30.0  2
 TQJ  Var_10    C10   C5   S2   N1    169.51  30.0  3
 TQJ  Var_11    C24   C20  C15  C12   179.30  30.0  3
 TQJ  Var_12    C20   C15  C12  C10  -175.84  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TQJ  chir_01  C10  C5  C12  N13  positiv

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
 TQJ  plan-1  N11   0.020
 TQJ  plan-1  C14   0.020
 TQJ  plan-1  C18   0.020
 TQJ  plan-1  N19   0.020
 TQJ  plan-1  C22   0.020
 TQJ  plan-1  C23   0.020
 TQJ  plan-1  C25   0.020
 TQJ  plan-1  BR28  0.020
 TQJ  plan-1  H18   0.020
 TQJ  plan-1  H22   0.020
 TQJ  plan-1  H23   0.020
 TQJ  plan-2  C20   0.020
 TQJ  plan-2  C24   0.020
 TQJ  plan-2  N26   0.020
 TQJ  plan-2  N27   0.020
 TQJ  plan-2  C29   0.020
 TQJ  plan-2  C30   0.020
 TQJ  plan-2  C31   0.020
 TQJ  plan-2  H29   0.020
 TQJ  plan-2  H30   0.020
 TQJ  plan-2  H31   0.020
 TQJ  plan-3  C10   0.020
 TQJ  plan-3  N13   0.020
 TQJ  plan-3  C16   0.020
 TQJ  plan-3  O17   0.020
 TQJ  plan-3  O21   0.020
 TQJ  plan-3  H16   0.020

