# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:02:41 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-hydroxy-4-{methyl[(5-pyridin-2-ylthiophen-2-yl)sulfonyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2)c3ccccn3
#
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
 NHB  NHB  N-hydroxy-4-{methyl[(5-pyridin-2-ylthiophen-2-yl)sulfonyl]amino}benzamide  ligand  41  26  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NHB
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
 NHB  C7    C  CR16  0  -0.329  -0.5167  -0.7996  -4.9988
 NHB  C8    C  CR16  0  -0.151  -1.2859  -1.0470  -6.1237
 NHB  C9    C  CR16  0  -0.319  -2.5145  -0.4191  -6.2491
 NHB  C10   C  CR16  0  -0.071  -2.9163   0.4363  -5.2315
 NHB  N11   N  N     0  -0.427  -2.1882   0.6800  -4.1537
 NHB  C6    C  CR6   0   0.264  -1.0075   0.0754  -4.0318
 NHB  C4    C  CR5   0  -0.220  -0.2615   0.3904  -2.8105
 NHB  S5    S  S2    0   0.309   1.2820  -0.2966  -2.4866
 NHB  C3    C  CR15  0  -0.195  -0.6532   1.2381  -1.8060
 NHB  C2    C  CR15  0  -0.116   0.2905   1.3330  -0.7628
 NHB  C1    C  CR5   0  -0.446   1.3882   0.5560  -1.0019
 NHB  S12   S  S     0   1.366   2.7362   0.2932   0.0745
 NHB  O13   O  OS    0  -0.625   2.8535   1.4637   0.9186
 NHB  O14   O  OS    0  -0.641   3.8479  -0.1652  -0.7364
 NHB  N15   N  N     0  -0.638   2.3028  -0.9800   1.0537
 NHB  C16   C  CH3   0  -0.555   2.3241  -2.3127   0.4494
 NHB  C17   C  CR6   0   0.262   1.2617  -0.7054   1.9867
 NHB  C18   C  CR16  0  -0.231   1.5806  -0.1124   3.2033
 NHB  C19   C  CR16  0  -0.275   0.5865   0.1344   4.1326
 NHB  C22   C  CR16  0  -0.233  -0.0556  -1.0488   1.7072
 NHB  C21   C  CR16  0  -0.283  -1.0494  -0.7972   2.6399
 NHB  C20   C  CR6   0  -0.048  -0.7385  -0.1937   3.8546
 NHB  C23   C  C     0   0.496  -1.7641   0.0633   4.9097
 NHB  O25   O  O     0  -0.466  -1.4974   0.0175   6.0985
 NHB  N24   N  NH1   0  -0.375  -2.9815   0.3721   4.4334
 NHB  O26   O  OH1   0  -0.537  -4.0400   0.4838   5.2776
 NHB  H7    H  HCR6  0   0.275   0.4447  -1.2850  -4.8875
 NHB  H8    H  HCR6  0   0.282  -0.9268  -1.7212  -6.8895
 NHB  H9    H  HCR6  0   0.278  -3.1498  -0.5838  -7.1079
 NHB  H10   H  HCR6  0   0.270  -3.8707   0.9468  -5.2925
 NHB  H3    H  HCR5  0   0.280  -1.5877   1.7780  -1.8265
 NHB  H2    H  HCR5  0   0.299   0.1657   1.9497   0.1152
 NHB  H161  H  HCH3  0   0.242   1.5702  -2.4551  -0.3290
 NHB  H162  H  HCH3  0   0.281   3.3065  -2.5149   0.0335
 NHB  H163  H  HCH3  0   0.280   2.1420  -3.0338   1.2420
 NHB  H18   H  HCR6  0   0.274   2.6083   0.1352   3.4286
 NHB  H19   H  HCR6  0   0.270   0.8457   0.5840   5.0815
 NHB  H22   H  HCR6  0   0.277  -0.3183  -1.5199   0.7691
 NHB  H21   H  HCR6  0   0.273  -2.0630  -1.0959   2.4066
 NHB  H24   H  HNH1  0   0.425  -3.1986   0.4638   3.4520
 NHB  H26   H  HOH1  0   0.479  -4.0739   1.4089   5.5565

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
 NHB  C7   C8    aromatic  1.385  0.020  1.385
 NHB  C7   C6    aromatic  1.393  0.020  1.393
 NHB  C7   H7    single    0.930  0.020  1.080
 NHB  C8   C9    aromatic  1.385  0.020  1.385
 NHB  C8   H8    single    0.930  0.020  1.080
 NHB  C9   C10   aromatic  1.389  0.020  1.389
 NHB  C9   H9    single    0.930  0.020  1.080
 NHB  C10  N11   aromatic  1.323  0.020  1.323
 NHB  C10  H10   single    0.930  0.020  1.080
 NHB  N11  C6    aromatic  1.332  0.020  1.332
 NHB  C6   C4    single    1.465  0.020  1.465
 NHB  C4   S5    aromatic  1.720  0.020  1.720
 NHB  C4   C3    aromatic  1.372  0.020  1.372
 NHB  S5   C1    aromatic  1.715  0.020  1.715
 NHB  C3   C2    aromatic  1.410  0.020  1.410
 NHB  C3   H3    single    0.930  0.020  1.080
 NHB  C2   C1    aromatic  1.366  0.020  1.366
 NHB  C2   H2    single    0.930  0.020  1.080
 NHB  C1   S12   single    1.745  0.020  1.745
 NHB  S12  O13   double    1.448  0.020  1.448
 NHB  S12  O14   double    1.450  0.020  1.450
 NHB  S12  N15   single    1.664  0.020  1.664
 NHB  N15  C16   single    1.463  0.020  1.463
 NHB  N15  C17   single    1.425  0.020  1.425
 NHB  C16  H161  single    0.970  0.020  1.090
 NHB  C16  H162  single    0.970  0.020  1.090
 NHB  C16  H163  single    0.970  0.020  1.090
 NHB  C17  C18   aromatic  1.391  0.020  1.391
 NHB  C17  C22   aromatic  1.390  0.020  1.390
 NHB  C18  C19   aromatic  1.383  0.020  1.383
 NHB  C18  H18   single    0.930  0.020  1.080
 NHB  C19  C20   aromatic  1.393  0.020  1.393
 NHB  C19  H19   single    0.930  0.020  1.080
 NHB  C22  C21   aromatic  1.386  0.020  1.386
 NHB  C22  H22   single    0.930  0.020  1.080
 NHB  C21  C20   aromatic  1.392  0.020  1.392
 NHB  C21  H21   single    0.930  0.020  1.080
 NHB  C20  C23   single    1.494  0.020  1.494
 NHB  C23  O25   double    1.219  0.020  1.219
 NHB  C23  N24   single    1.343  0.020  1.343
 NHB  N24  O26   single    1.359  0.020  1.359
 NHB  N24  H24   single    0.860  0.020  1.020
 NHB  O26  H26   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
 NHB  H7    C7   C6    121.53  3.000
 NHB  H7    C7   C8    119.78  3.000
 NHB  C6    C7   C8    118.70  3.000
 NHB  H8    C8   C9    120.86  3.000
 NHB  H8    C8   C7    120.13  3.000
 NHB  C9    C8   C7    119.02  3.000
 NHB  H9    C9   C10   120.40  3.000
 NHB  H9    C9   C8    121.60  3.000
 NHB  C10   C9   C8    117.99  3.000
 NHB  H10   C10  N11   116.32  3.000
 NHB  H10   C10  C9    120.24  3.000
 NHB  N11   C10  C9    123.44  3.000
 NHB  C6    N11  C10   118.60  3.000
 NHB  C4    C6   N11   115.47  3.000
 NHB  C4    C6   C7    122.28  3.000
 NHB  N11   C6   C7    122.25  3.000
 NHB  C3    C4   S5    111.42  3.000
 NHB  C3    C4   C6    126.72  3.000
 NHB  S5    C4   C6    121.86  3.000
 NHB  C1    S5   C4     91.15  3.000
 NHB  H3    C3   C2    124.04  3.000
 NHB  H3    C3   C4    122.85  3.000
 NHB  C2    C3   C4    113.10  3.000
 NHB  H2    C2   C1    124.05  3.000
 NHB  H2    C2   C3    124.23  3.000
 NHB  C1    C2   C3    111.72  3.000
 NHB  S12   C1   C2    126.76  3.000
 NHB  S12   C1   S5    120.45  3.000
 NHB  C2    C1   S5    112.61  3.000
 NHB  N15   S12  O14   106.67  3.000
 NHB  N15   S12  O13   107.25  3.000
 NHB  O14   S12  O13   121.29  3.000
 NHB  N15   S12  C1    106.09  3.000
 NHB  O14   S12  C1    107.15  3.000
 NHB  O13   S12  C1    107.49  3.000
 NHB  C17   N15  C16   117.17  3.000
 NHB  C17   N15  S12   115.36  3.000
 NHB  C16   N15  S12   116.75  3.000
 NHB  H163  C16  H162  107.90  3.000
 NHB  H163  C16  H161  108.50  3.000
 NHB  H162  C16  H161  109.09  3.000
 NHB  H163  C16  N15   107.49  3.000
 NHB  H162  C16  N15   109.93  3.000
 NHB  H161  C16  N15   113.75  3.000
 NHB  C22   C17  C18   119.91  3.000
 NHB  C22   C17  N15   120.89  3.000
 NHB  C18   C17  N15   119.18  3.000
 NHB  H18   C18  C19   120.17  3.000
 NHB  H18   C18  C17   119.88  3.000
 NHB  C19   C18  C17   119.94  3.000
 NHB  H19   C19  C20   120.06  3.000
 NHB  H19   C19  C18   119.43  3.000
 NHB  C20   C19  C18   120.51  3.000
 NHB  H22   C22  C21   119.23  3.000
 NHB  H22   C22  C17   120.80  3.000
 NHB  C21   C22  C17   119.97  3.000
 NHB  H21   C21  C20   121.14  3.000
 NHB  H21   C21  C22   118.46  3.000
 NHB  C20   C21  C22   120.39  3.000
 NHB  C23   C20  C21   122.53  3.000
 NHB  C23   C20  C19   118.14  3.000
 NHB  C21   C20  C19   119.26  3.000
 NHB  N24   C23  O25   123.55  3.000
 NHB  N24   C23  C20   114.29  3.000
 NHB  O25   C23  C20   122.15  3.000
 NHB  H24   N24  O26   115.41  3.000
 NHB  H24   N24  C23   124.10  3.000
 NHB  O26   N24  C23   120.31  3.000
 NHB  H26   O26  N24   106.57  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
 NHB  CONST_01  C10   C9   C8   C7     0.00   0.0  0
 NHB  CONST_02  C10   N11  C6   C7     0.00   0.0  0
 NHB  CONST_03  S5    C4   C6   C7     0.00   0.0  0
 NHB  CONST_04  C3    C4   C6   C7   180.00   0.0  0
 NHB  CONST_05  N11   C6   C7   C8     0.00   0.0  0
 NHB  CONST_06  C4    C6   C7   C8   180.00   0.0  0
 NHB  CONST_07  N11   C10  C9   C8     0.00   0.0  0
 NHB  CONST_08  C6    C7   C8   C9     0.00   0.0  0
 NHB  CONST_09  C6    N11  C10  C9     0.00   0.0  0
 NHB  CONST_10  C4    C6   N11  C10  180.00   0.0  0
 NHB  CONST_11  S5    C4   C6   N11  180.00   0.0  0
 NHB  CONST_12  C3    C4   C6   N11    0.00   0.0  0
 NHB  CONST_13  C1    S5   C4   C6   180.00   0.0  0
 NHB  CONST_14  C2    C3   C4   C6   180.00   0.0  0
 NHB  CONST_15  C2    C1   S5   C4     0.00   0.0  0
 NHB  CONST_16  C1    C2   C3   C4     0.00   0.0  0
 NHB  CONST_17  C2    C3   C4   S5     0.00   0.0  0
 NHB  CONST_18  C3    C2   C1   S5     0.00   0.0  0
 NHB  CONST_19  C1    S5   C4   C3     0.00   0.0  0
 NHB  CONST_20  C20   C19  C18  C17    0.00   0.0  0
 NHB  CONST_21  C20   C21  C22  C17    0.00   0.0  0
 NHB  CONST_22  C21   C22  C17  C18    0.00   0.0  0
 NHB  CONST_23  C21   C20  C19  C18    0.00   0.0  0
 NHB  CONST_24  C22   C17  C18  C19    0.00   0.0  0
 NHB  CONST_25  C22   C21  C20  C19    0.00   0.0  0
 NHB  CONST_26  S12   C1   S5   C4   180.00   0.0  0
 NHB  CONST_27  S12   C1   C2   C3   180.00   0.0  0
 NHB  CONST_28  C19   C18  C17  N15  180.00   0.0  0
 NHB  CONST_29  C21   C22  C17  N15  180.00   0.0  0
 NHB  CONST_30  C23   C20  C19  C18  180.00   0.0  0
 NHB  CONST_31  C23   C20  C21  C22  180.00   0.0  0
 NHB  CONST_32  H9    C9   C8   C7   180.00   0.0  0
 NHB  CONST_33  H10   C10  C9   C8   180.00   0.0  0
 NHB  CONST_34  H7    C7   C8   C9   180.00   0.0  0
 NHB  CONST_35  H8    C8   C9   C10  180.00   0.0  0
 NHB  CONST_36  H3    C3   C4   C6     0.00   0.0  0
 NHB  CONST_37  H2    C2   C3   C4   180.00   0.0  0
 NHB  CONST_38  H19   C19  C18  C17  180.00   0.0  0
 NHB  CONST_39  H21   C21  C22  C17  180.00   0.0  0
 NHB  CONST_40  H22   C22  C17  C18  180.00   0.0  0
 NHB  CONST_41  H18   C18  C17  C22  180.00   0.0  0
 NHB  CONST_46  O26   N24  C23  C20  180.00   0.0  0
 NHB  CONST_47  H24   N24  C23  C20    0.00   0.0  0
 NHB  CONST_48  O26   N24  C23  O25    0.00   0.0  0
 NHB  Var_01    O13   S12  C1   S5   157.41  30.0  2
 NHB  Var_02    C17   N15  S12  C1   -69.20  30.0  3
 NHB  Var_03    O25   C23  C20  C19  -30.28  30.0  2
 NHB  Var_04    H161  C16  N15  C17   76.04  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
 NHB  plan-1  C6   0.020
 NHB  plan-1  C4   0.020
 NHB  plan-1  S5   0.020
 NHB  plan-1  C3   0.020
 NHB  plan-1  C2   0.020
 NHB  plan-1  C1   0.020
 NHB  plan-1  S12  0.020
 NHB  plan-1  H3   0.020
 NHB  plan-1  H2   0.020
 NHB  plan-2  C7   0.020
 NHB  plan-2  C8   0.020
 NHB  plan-2  C9   0.020
 NHB  plan-2  C10  0.020
 NHB  plan-2  N11  0.020
 NHB  plan-2  C6   0.020
 NHB  plan-2  C4   0.020
 NHB  plan-2  H7   0.020
 NHB  plan-2  H8   0.020
 NHB  plan-2  H9   0.020
 NHB  plan-2  H10  0.020
 NHB  plan-3  N15  0.020
 NHB  plan-3  C17  0.020
 NHB  plan-3  C18  0.020
 NHB  plan-3  C19  0.020
 NHB  plan-3  C22  0.020
 NHB  plan-3  C21  0.020
 NHB  plan-3  C20  0.020
 NHB  plan-3  C23  0.020
 NHB  plan-3  H18  0.020
 NHB  plan-3  H19  0.020
 NHB  plan-3  H22  0.020
 NHB  plan-3  H21  0.020
 NHB  plan-4  C20  0.020
 NHB  plan-4  C23  0.020
 NHB  plan-4  O25  0.020
 NHB  plan-4  N24  0.020
 NHB  plan-4  O26  0.020
 NHB  plan-4  H24  0.020
 NHB  plan-5  S12  0.020
 NHB  plan-5  N15  0.020
 NHB  plan-5  C16  0.020
 NHB  plan-5  C17  0.020

