# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:29:33 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
#
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
 347  347  'tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate'  ligand  63  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_347
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
 347  C1    C  CH3   0  -0.820  10.6337  -2.9243  -1.3895
 347  C2    C  CSP   0  -0.016   9.3309  -2.5738  -0.8462
 347  C3    C  CSP   0   0.125   8.2541  -2.2895  -0.3923
 347  C4    C  CH2   0  -0.452   6.9544  -1.9394   0.1648
 347  N1    N  NH1   0  -0.694   6.3851  -0.8096  -0.5353
 347  C5    C  CR6   0   0.420   5.2015  -0.2519  -0.2008
 347  C6    C  CR16  0  -0.334   4.7581   0.9075  -0.8702
 347  C7    C  CR16  0  -0.223   3.5530   1.4886  -0.5543
 347  C8    C  CR6   0  -0.223   2.7532   0.9336   0.4450
 347  C9    C  CR16  0  -0.216   3.1733  -0.2085   1.1185
 347  C10   C  CR16  0  -0.351   4.3796  -0.7991   0.8028
 347  S1    S  S     0   1.217   1.2215   1.6762   0.8646
 347  O1    O  OS    0  -0.660   0.9572   1.4294   2.2818
 347  O2    O  OS    0  -0.667   1.2325   3.0615   0.3877
 347  C11   C  CH2   0  -0.601   0.0313   0.7553  -0.1267
 347  C12   C  CT    0  -0.286  -1.4504   1.1390   0.0525
 347  C13   C  CH2   0  -0.403  -2.0013   0.6189   1.3871
 347  C14   C  CH2   0  -0.314  -3.5191   0.7095   1.4845
 347  N2    N  NT    0  -0.482  -4.1601   0.0681   0.3536
 347  C15   C  CH2   0  -0.314  -3.7299   0.5787  -0.9326
 347  C16   C  CH2   0  -0.418  -2.2228   0.4362  -1.0828
 347  C17   C  C     0   0.772  -5.0549  -0.9292   0.5447
 347  O3    O  O     0  -0.531  -5.3892  -1.3315   1.6441
 347  O4    O  O2    0  -0.501  -5.5187  -1.4043  -0.6087
 347  C18   C  CT    0   0.192  -6.5260  -2.4471  -0.6823
 347  C19   C  CH3   0  -0.669  -6.0180  -3.7508  -0.0774
 347  C20   C  CH3   0  -0.671  -7.8339  -1.9917  -0.0450
 347  C21   C  CH3   0  -0.656  -6.7230  -2.6241  -2.1836
 347  C22   C  C     0   0.557  -1.5988   2.6680  -0.0155
 347  O5    O  O     0  -0.446  -1.8875   3.3486   0.9481
 347  N3    N  NH1   0  -0.363  -1.3784   3.1972  -1.2369
 347  O6    O  OH1   0  -0.542  -1.2798   4.5483  -1.3721
 347  H11   H  HCH3  0   0.270  11.0214  -3.8229  -0.9094
 347  H12   H  HCH3  0   0.269  10.5747  -3.1160  -2.4608
 347  H13   H  HCH3  0   0.269  11.3550  -2.1230  -1.2294
 347  H41   H  HCH2  0   0.272   6.2870  -2.8051   0.0942
 347  H42   H  HCH2  0   0.270   7.0661  -1.7235   1.2346
 347  HN1   H  HNH1  0   0.402   6.9740  -0.3206  -1.1882
 347  H6    H  HCR6  0   0.273   5.3797   1.3482  -1.6397
 347  H7    H  HCR6  0   0.279   3.2418   2.3812  -1.0804
 347  H9    H  HCR6  0   0.280   2.5641  -0.6454   1.8991
 347  H10   H  HCR6  0   0.286   4.6822  -1.6851   1.3435
 347  H111  H  HCH2  0   0.313   0.3598   0.8839  -1.1614
 347  H112  H  HCH2  0   0.321   0.1679  -0.2980   0.1272
 347  H131  H  HCH2  0   0.244  -1.7070  -0.4299   1.4840
 347  H132  H  HCH2  0   0.263  -1.5607   1.1486   2.2285
 347  H141  H  HCH2  0   0.270  -3.8493   0.2346   2.4037
 347  H142  H  HCH2  0   0.244  -3.8379   1.7540   1.5322
 347  H151  H  HCH2  0   0.283  -4.2245   0.0527  -1.7422
 347  H152  H  HCH2  0   0.242  -4.0207   1.6327  -1.0173
 347  H161  H  HCH2  0   0.255  -1.9258   0.8031  -2.0668
 347  H162  H  HCH2  0   0.260  -1.9664  -0.6266  -1.0636
 347  H191  H  HCH3  0   0.246  -5.9040  -3.6950   1.0022
 347  H192  H  HCH3  0   0.232  -6.7324  -4.5456  -0.2969
 347  H193  H  HCH3  0   0.234  -5.0617  -4.0368  -0.5179
 347  H201  H  HCH3  0   0.234  -8.1609  -1.0394  -0.4657
 347  H202  H  HCH3  0   0.234  -8.6091  -2.7289  -0.2579
 347  H203  H  HCH3  0   0.245  -7.7596  -1.8902   1.0349
 347  H211  H  HCH3  0   0.236  -5.7980  -2.9343  -2.6721
 347  H212  H  HCH3  0   0.229  -7.4739  -3.3918  -2.3699
 347  H213  H  HCH3  0   0.237  -7.0657  -1.7001  -2.6521
 347  HN3   H  HNH1  0   0.409  -0.9397   2.6744  -1.9812
 347  HO6   H  HOH1  0   0.469  -0.4233   4.8005  -0.9953

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
 347  C1   C2    single    1.454  0.020  1.454
 347  C1   H11   single    0.970  0.020  1.090
 347  C1   H12   single    0.970  0.020  1.090
 347  C1   H13   single    0.970  0.020  1.090
 347  C2   C3    triple    1.203  0.020  1.203
 347  C3   C4    single    1.457  0.020  1.457
 347  C4   N1    single    1.446  0.020  1.446
 347  C4   H41   single    0.970  0.020  1.090
 347  C4   H42   single    0.970  0.020  1.090
 347  N1   C5    single    1.350  0.020  1.350
 347  N1   HN1   single    0.860  0.020  1.020
 347  C5   C6    aromatic  1.410  0.020  1.410
 347  C5   C10   aromatic  1.408  0.020  1.408
 347  C6   C7    aromatic  1.375  0.020  1.375
 347  C6   H6    single    0.930  0.020  1.080
 347  C7   C8    aromatic  1.395  0.020  1.395
 347  C7   H7    single    0.930  0.020  1.080
 347  C8   S1    single    1.753  0.020  1.753
 347  C8   C9    aromatic  1.391  0.020  1.391
 347  C9   C10   aromatic  1.380  0.020  1.380
 347  C9   H9    single    0.930  0.020  1.080
 347  C10  H10   single    0.930  0.020  1.080
 347  S1   O1    double    1.463  0.020  1.463
 347  S1   O2    double    1.465  0.020  1.465
 347  S1   C11   single    1.802  0.020  1.802
 347  C11  C12   single    1.541  0.020  1.541
 347  C11  H111  single    0.970  0.020  1.090
 347  C11  H112  single    0.970  0.020  1.090
 347  C12  C13   single    1.535  0.020  1.535
 347  C12  C22   single    1.538  0.020  1.538
 347  C12  C16   single    1.543  0.020  1.543
 347  C13  C14   single    1.524  0.020  1.524
 347  C13  H131  single    0.970  0.020  1.090
 347  C13  H132  single    0.970  0.020  1.090
 347  C14  N2    single    1.450  0.020  1.450
 347  C14  H141  single    0.970  0.020  1.090
 347  C14  H142  single    0.970  0.020  1.090
 347  N2   C17   single    1.353  0.020  1.353
 347  N2   C15   single    1.449  0.020  1.449
 347  C15  C16   single    1.521  0.020  1.521
 347  C15  H151  single    0.970  0.020  1.090
 347  C15  H152  single    0.970  0.020  1.090
 347  C16  H161  single    0.970  0.020  1.090
 347  C16  H162  single    0.970  0.020  1.090
 347  C17  O3    double    1.218  0.020  1.218
 347  C17  O4    single    1.331  0.020  1.331
 347  O4   C18   single    1.452  0.020  1.452
 347  C18  C20   single    1.524  0.020  1.524
 347  C18  C19   single    1.524  0.020  1.524
 347  C18  C21   single    1.524  0.020  1.524
 347  C19  H191  single    0.970  0.020  1.090
 347  C19  H192  single    0.970  0.020  1.090
 347  C19  H193  single    0.970  0.020  1.090
 347  C20  H201  single    0.970  0.020  1.090
 347  C20  H202  single    0.970  0.020  1.090
 347  C20  H203  single    0.970  0.020  1.090
 347  C21  H211  single    0.970  0.020  1.090
 347  C21  H212  single    0.970  0.020  1.090
 347  C21  H213  single    0.970  0.020  1.090
 347  C22  N3    single    1.349  0.020  1.349
 347  C22  O5    double    1.215  0.020  1.215
 347  N3   O6    single    1.361  0.020  1.361
 347  N3   HN3   single    0.890  0.020  1.040
 347  O6   HO6   single    0.850  0.020  0.980

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
 347  H13   C1   H12   108.02  3.000
 347  H13   C1   H11   107.82  3.000
 347  H12   C1   H11   107.89  3.000
 347  H13   C1   C2    111.15  3.000
 347  H12   C1   C2    111.16  3.000
 347  H11   C1   C2    110.65  3.000
 347  C3    C2   C1    180.00  3.000
 347  C4    C3   C2    180.00  3.000
 347  H42   C4   H41   106.28  3.000
 347  H42   C4   N1    111.01  3.000
 347  H41   C4   N1    110.27  3.000
 347  H42   C4   C3    109.23  3.000
 347  H41   C4   C3    109.21  3.000
 347  N1    C4   C3    110.73  3.000
 347  HN1   N1   C5    118.23  3.000
 347  HN1   N1   C4    117.61  3.000
 347  C5    N1   C4    123.22  3.000
 347  C10   C5   C6    118.32  3.000
 347  C10   C5   N1    121.85  3.000
 347  C6    C5   N1    119.83  3.000
 347  H6    C6   C7    119.63  3.000
 347  H6    C6   C5    119.43  3.000
 347  C7    C6   C5    120.93  3.000
 347  H7    C7   C8    120.77  3.000
 347  H7    C7   C6    119.29  3.000
 347  C8    C7   C6    119.94  3.000
 347  S1    C8   C9    119.72  3.000
 347  C9    C8   C7    120.02  3.000
 347  S1    C8   C7    120.26  3.000
 347  H9    C9   C10   118.97  3.000
 347  H9    C9   C8    120.71  3.000
 347  C10   C9   C8    120.32  3.000
 347  H10   C10  C9    118.76  3.000
 347  H10   C10  C5    120.77  3.000
 347  C9    C10  C5    120.47  3.000
 347  C11   S1   O2    108.00  3.000
 347  C11   S1   O1    109.11  3.000
 347  O2    S1   O1    118.44  3.000
 347  C11   S1   C8    103.23  3.000
 347  O2    S1   C8    108.42  3.000
 347  O1    S1   C8    108.57  3.000
 347  H112  C11  H111  107.22  3.000
 347  H112  C11  C12   109.47  3.000
 347  H111  C11  C12   111.70  3.000
 347  H112  C11  S1    106.40  3.000
 347  H111  C11  S1    105.20  3.000
 347  C12   C11  S1    116.35  3.000
 347  C22   C12  C16   111.85  3.000
 347  C16   C12  C13   107.81  3.000
 347  C22   C12  C13   109.93  3.000
 347  C16   C12  C11   106.40  3.000
 347  C22   C12  C11   109.59  3.000
 347  C13   C12  C11   111.22  3.000
 347  H132  C13  H131  106.83  3.000
 347  H132  C13  C14   108.98  3.000
 347  H131  C13  C14   108.63  3.000
 347  H132  C13  C12   111.24  3.000
 347  H131  C13  C12   107.78  3.000
 347  C14   C13  C12   113.15  3.000
 347  H142  C14  H141  106.99  3.000
 347  H142  C14  N2    109.14  3.000
 347  H141  C14  N2    109.41  3.000
 347  H142  C14  C13   110.50  3.000
 347  H141  C14  C13   109.33  3.000
 347  N2    C14  C13   111.37  3.000
 347  C17   N2   C15   125.54  3.000
 347  C15   N2   C14   113.91  3.000
 347  C17   N2   C14   120.55  3.000
 347  H152  C15  H151  106.71  3.000
 347  H152  C15  C16   110.19  3.000
 347  H151  C15  C16   109.42  3.000
 347  H152  C15  N2    109.18  3.000
 347  H151  C15  N2    110.86  3.000
 347  C16   C15  N2    110.41  3.000
 347  H162  C16  H161  106.19  3.000
 347  H162  C16  C15   108.76  3.000
 347  H161  C16  C15   109.09  3.000
 347  H162  C16  C12   108.21  3.000
 347  H161  C16  C12   111.97  3.000
 347  C15   C16  C12   112.37  3.000
 347  O4    C17  O3    124.68  3.000
 347  O4    C17  N2    111.78  3.000
 347  O3    C17  N2    123.54  3.000
 347  C18   O4   C17   122.83  3.000
 347  C21   C18  C20   109.60  3.000
 347  C21   C18  C19   109.54  3.000
 347  C20   C18  C19   112.05  3.000
 347  C21   C18  O4    102.89  3.000
 347  C19   C18  O4    111.29  3.000
 347  C20   C18  O4    111.07  3.000
 347  H193  C19  H192  107.56  3.000
 347  H193  C19  H191  108.81  3.000
 347  H192  C19  H191  107.81  3.000
 347  H193  C19  C18   110.86  3.000
 347  H192  C19  C18   108.97  3.000
 347  H191  C19  C18   112.66  3.000
 347  H203  C20  H202  107.79  3.000
 347  H203  C20  H201  108.77  3.000
 347  H202  C20  H201  107.56  3.000
 347  H203  C20  C18   112.61  3.000
 347  H202  C20  C18   109.05  3.000
 347  H201  C20  C18   110.89  3.000
 347  H213  C21  H212  107.86  3.000
 347  H213  C21  H211  108.34  3.000
 347  H212  C21  H211  107.90  3.000
 347  H213  C21  C18   111.41  3.000
 347  H212  C21  C18   109.83  3.000
 347  H211  C21  C18   111.37  3.000
 347  N3    C22  O5    122.49  3.000
 347  O5    C22  C12   123.03  3.000
 347  N3    C22  C12   114.48  3.000
 347  HN3   N3   O6    114.15  3.000
 347  HN3   N3   C22   122.35  3.000
 347  O6    N3   C22   119.41  3.000
 347  HO6   O6   N3    106.48  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
 347  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 347  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 347  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 347  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 347  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 347  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 347  CONST_07  C7    C6   C5   N1    180.00   0.0  0
 347  CONST_08  C9    C10  C5   N1    180.00   0.0  0
 347  CONST_09  S1    C8   C7   C6    180.00   0.0  0
 347  CONST_10  S1    C8   C9   C10   180.00   0.0  0
 347  CONST_11  H7    C7   C6   C5    180.00   0.0  0
 347  CONST_12  H9    C9   C10  C5    180.00   0.0  0
 347  CONST_13  H10   C10  C5   C6    180.00   0.0  0
 347  CONST_14  H6    C6   C7   C8    180.00   0.0  0
 347  CONST_15  C6    C5   N1   C4    180.00   0.0  0
 347  CONST_16  C10   C5   N1   C4      0.00   0.0  0
 347  CONST_17  HN1   N1   C5   C6      0.00   0.0  0
 347  CONST_18  O6    N3   C22  C12   180.00   0.0  0
 347  CONST_19  HN3   N3   C22  C12     0.00   0.0  0
 347  CONST_20  O6    N3   C22  O5      0.00   0.0  0
 347  Var_01    N2    C14  C13  C12    53.20  30.0  1
 347  Var_02    N2    C15  C16  C12   -56.62  30.0  1
 347  Var_03    C15   N2   C14  C13   -55.75  30.0  1
 347  Var_04    C16   C15  N2   C14    57.46  30.0  1
 347  Var_05    O1    S1   C8   C7   -149.34  30.0  2
 347  Var_06    C12   C11  S1   C8    177.91  30.0  3
 347  Var_07    O3    C17  N2   C14     1.13  30.0  2
 347  Var_08    C5    N1   C4   C3   -178.10  30.0  3
 347  Var_09    N1    C4   C3   C2     95.30  30.0  3
 347  Var_10    C20   C18  O4   C17    62.27  30.0  3
 347  Var_11    H11   C1   C2   C3      3.63  30.0  3
 347  Var_12    H201  C20  C18  O4     52.75  30.0  3
 347  Var_13    H191  C19  C18  O4     69.59  30.0  3
 347  Var_14    H211  C21  C18  O4     60.82  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
 347  chir_01  C12  C13  C22  C16  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
 347  plan-1  N1   0.020
 347  plan-1  C5   0.020
 347  plan-1  C6   0.020
 347  plan-1  C7   0.020
 347  plan-1  C8   0.020
 347  plan-1  C9   0.020
 347  plan-1  C10  0.020
 347  plan-1  S1   0.020
 347  plan-1  H6   0.020
 347  plan-1  H7   0.020
 347  plan-1  H9   0.020
 347  plan-1  H10  0.020
 347  plan-2  C12  0.020
 347  plan-2  C22  0.020
 347  plan-2  O5   0.020
 347  plan-2  N3   0.020
 347  plan-2  O6   0.020
 347  plan-2  HN3  0.020
 347  plan-3  C4   0.020
 347  plan-3  N1   0.020
 347  plan-3  C5   0.020
 347  plan-3  HN1  0.020
 347  plan-4  N2   0.020
 347  plan-4  C17  0.020
 347  plan-4  O3   0.020
 347  plan-4  O4   0.020

