# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:54:46 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-2-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)c1ccccc1F
#
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
 B3Z  B3Z  N-[2-(diethylamino)ethyl]-2-fluorobenzenesulfonamide  ligand  37  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3Z
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
 B3Z  O1    O  OS    0  -0.651   2.1758  -2.5467   0.0440
 B3Z  S1    S  S     0   1.388   1.4459  -1.4261  -0.5229
 B3Z  O2    O  OS    0  -0.646   1.2581  -1.3379  -1.9583
 B3Z  N4    N  NC1   0  -0.728  -0.0353  -1.4575   0.1775
 B3Z  C22   C  CH2   0  -0.286  -1.0329  -0.4372  -0.1293
 B3Z  C21   C  CH2   0  -0.294  -2.3941  -0.9121   0.3654
 B3Z  N17   N  NT    0  -0.417  -3.4090   0.0924   0.1151
 B3Z  C16   C  CH2   0  -0.289  -3.9157   0.0243  -1.2488
 B3Z  C20   C  CH3   0  -0.663  -4.4698   1.3506  -1.7421
 B3Z  C5    C  CR6   0  -0.406   2.2661   0.0549   0.0288
 B3Z  C6    C  CR16  0  -0.222   3.1678  -0.0306   1.0865
 B3Z  C7    C  CR16  0  -0.254   3.8196   1.1037   1.5396
 B3Z  C8    C  CR16  0  -0.223   3.5774   2.3306   0.9356
 B3Z  C9    C  CR16  0  -0.397   2.6819   2.4311  -0.1176
 B3Z  C10   C  CR6   0   0.609   2.0368   1.2926  -0.5582
 B3Z  C11   C  CH2   0  -0.285  -4.4758   0.0656   1.1047
 B3Z  F09   F  F     0  -0.293   1.1687   1.4063  -1.5650
 B3Z  C12   C  CH3   0  -0.666  -4.0586   0.6536   2.4430
 B3Z  H4    H  HNC1  0   0.414   0.0327  -1.6758   1.1666
 B3Z  H221  H  HCH2  0   0.239  -0.7961   0.5210   0.3432
 B3Z  H222  H  HCH2  0   0.257  -1.0547  -0.2889  -1.2081
 B3Z  H211  H  HCH2  0   0.219  -2.6384  -1.8813  -0.0948
 B3Z  H212  H  HCH2  0   0.242  -2.3219  -1.0923   1.4398
 B3Z  H161  H  HCH2  0   0.230  -3.0931  -0.2656  -1.9064
 B3Z  H162  H  HCH2  0   0.200  -4.6768  -0.7655  -1.3565
 B3Z  H111  H  HCH2  0   0.230  -5.3102   0.6556   0.7222
 B3Z  H112  H  HCH2  0   0.197  -4.8680  -0.9546   1.2467
 B3Z  H201  H  HCH3  0   0.226  -4.8015   1.2601  -2.7769
 B3Z  H202  H  HCH3  0   0.222  -5.3264   1.6875  -1.1570
 B3Z  H203  H  HCH3  0   0.222  -3.7057   2.1268  -1.6967
 B3Z  H6    H  HCR6  0   0.294   3.3643  -0.9855   1.5535
 B3Z  H7    H  HCR6  0   0.278   4.5194   1.0280   2.3596
 B3Z  H8    H  HCR6  0   0.284   4.0884   3.2182   1.2833
 B3Z  H9    H  HCR6  0   0.295   2.4839   3.3798  -0.5987
 B3Z  H121  H  HCH3  0   0.223  -3.2484   0.0936   2.9113
 B3Z  H122  H  HCH3  0   0.222  -3.7277   1.6855   2.3233
 B3Z  H123  H  HCH3  0   0.228  -4.8997   0.6443   3.1365

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
 B3Z  O1   S1    double    1.453  0.020  1.453
 B3Z  S1   O2    double    1.450  0.020  1.450
 B3Z  S1   N4    single    1.639  0.020  1.639
 B3Z  S1   C5    single    1.781  0.020  1.781
 B3Z  N4   C22   single    1.460  0.020  1.460
 B3Z  C22  C21   single    1.524  0.020  1.524
 B3Z  C21  N17   single    1.450  0.020  1.450
 B3Z  N17  C16   single    1.457  0.020  1.457
 B3Z  N17  C11   single    1.455  0.020  1.455
 B3Z  C16  C20   single    1.520  0.020  1.520
 B3Z  C5   C6    aromatic  1.393  0.020  1.393
 B3Z  C5   C10   aromatic  1.389  0.020  1.389
 B3Z  C6   C7    aromatic  1.384  0.020  1.384
 B3Z  C7   C8    aromatic  1.389  0.020  1.389
 B3Z  C8   C9    aromatic  1.386  0.020  1.386
 B3Z  C9   C10   aromatic  1.381  0.020  1.381
 B3Z  C10  F09   single    1.334  0.020  1.334
 B3Z  C11  C12   single    1.520  0.020  1.520
 B3Z  N4   H4    single    0.890  0.020  1.040
 B3Z  C22  H221  single    0.970  0.020  1.090
 B3Z  C22  H222  single    0.970  0.020  1.090
 B3Z  C21  H211  single    0.970  0.020  1.090
 B3Z  C21  H212  single    0.970  0.020  1.090
 B3Z  C16  H161  single    0.970  0.020  1.090
 B3Z  C16  H162  single    0.970  0.020  1.090
 B3Z  C11  H111  single    0.970  0.020  1.090
 B3Z  C11  H112  single    0.970  0.020  1.090
 B3Z  C20  H201  single    0.970  0.020  1.090
 B3Z  C20  H202  single    0.970  0.020  1.090
 B3Z  C20  H203  single    0.970  0.020  1.090
 B3Z  C6   H6    single    0.930  0.020  1.080
 B3Z  C7   H7    single    0.930  0.020  1.080
 B3Z  C8   H8    single    0.930  0.020  1.080
 B3Z  C9   H9    single    0.930  0.020  1.080
 B3Z  C12  H121  single    0.970  0.020  1.090
 B3Z  C12  H122  single    0.970  0.020  1.090
 B3Z  C12  H123  single    0.970  0.020  1.090

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
 B3Z  C5    S1   N4    107.45  3.000
 B3Z  C5    S1   O2    108.41  3.000
 B3Z  N4    S1   O2    107.89  3.000
 B3Z  C5    S1   O1    106.82  3.000
 B3Z  N4    S1   O1    105.82  3.000
 B3Z  O2    S1   O1    119.88  3.000
 B3Z  H4    N4   C22   113.63  3.000
 B3Z  H4    N4   S1    111.10  3.000
 B3Z  C22   N4   S1    120.97  3.000
 B3Z  H222  C22  H221  108.22  3.000
 B3Z  H222  C22  C21   110.24  3.000
 B3Z  H221  C22  C21   109.02  3.000
 B3Z  H222  C22  N4    108.48  3.000
 B3Z  H221  C22  N4    111.92  3.000
 B3Z  C21   C22  N4    108.94  3.000
 B3Z  H212  C21  H211  106.31  3.000
 B3Z  H212  C21  N17   109.30  3.000
 B3Z  H211  C21  N17   112.50  3.000
 B3Z  H212  C21  C22   108.16  3.000
 B3Z  H211  C21  C22   109.69  3.000
 B3Z  N17   C21  C22   110.69  3.000
 B3Z  C11   N17  C16   112.39  3.000
 B3Z  C11   N17  C21   112.52  3.000
 B3Z  C16   N17  C21   111.88  3.000
 B3Z  H162  C16  H161  105.73  3.000
 B3Z  H162  C16  C20   109.99  3.000
 B3Z  H161  C16  C20   108.11  3.000
 B3Z  H162  C16  N17   111.42  3.000
 B3Z  H161  C16  N17   108.31  3.000
 B3Z  C20   C16  N17   112.95  3.000
 B3Z  H203  C20  H202  107.95  3.000
 B3Z  H203  C20  H201  108.17  3.000
 B3Z  H202  C20  H201  107.20  3.000
 B3Z  H203  C20  C16   110.63  3.000
 B3Z  H202  C20  C16   112.44  3.000
 B3Z  H201  C20  C16   110.28  3.000
 B3Z  C10   C5   C6    118.86  3.000
 B3Z  C10   C5   S1    122.29  3.000
 B3Z  C6    C5   S1    118.86  3.000
 B3Z  H6    C6   C7    119.79  3.000
 B3Z  H6    C6   C5    120.00  3.000
 B3Z  C7    C6   C5    120.21  3.000
 B3Z  H7    C7   C8    120.32  3.000
 B3Z  H7    C7   C6    119.72  3.000
 B3Z  C8    C7   C6    119.96  3.000
 B3Z  H8    C8   C9    119.34  3.000
 B3Z  H8    C8   C7    120.18  3.000
 B3Z  C9    C8   C7    120.47  3.000
 B3Z  H9    C9   C10   119.71  3.000
 B3Z  H9    C9   C8    121.30  3.000
 B3Z  C10   C9   C8    118.98  3.000
 B3Z  F09   C10  C9    118.33  3.000
 B3Z  F09   C10  C5    120.15  3.000
 B3Z  C9    C10  C5    121.52  3.000
 B3Z  H112  C11  H111  105.87  3.000
 B3Z  H112  C11  C12   110.02  3.000
 B3Z  H111  C11  C12   108.02  3.000
 B3Z  H112  C11  N17   111.44  3.000
 B3Z  H111  C11  N17   108.20  3.000
 B3Z  C12   C11  N17   112.98  3.000
 B3Z  H123  C12  H122  108.18  3.000
 B3Z  H123  C12  H121  107.20  3.000
 B3Z  H122  C12  H121  107.92  3.000
 B3Z  H123  C12  C11   110.18  3.000
 B3Z  H122  C12  C11   110.66  3.000
 B3Z  H121  C12  C11   112.54  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
 B3Z  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 B3Z  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 B3Z  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 B3Z  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 B3Z  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 B3Z  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 B3Z  CONST_07  C7    C6   C5   S1    180.00   0.0  0
 B3Z  CONST_08  C9    C10  C5   S1    180.00   0.0  0
 B3Z  CONST_09  F09   C10  C5   C6    180.00   0.0  0
 B3Z  CONST_10  F09   C10  C9   C8    180.00   0.0  0
 B3Z  CONST_11  H7    C7   C6   C5    180.00   0.0  0
 B3Z  CONST_12  H9    C9   C10  C5    180.00   0.0  0
 B3Z  CONST_13  H8    C8   C7   C6    180.00   0.0  0
 B3Z  CONST_14  H6    C6   C7   C8    180.00   0.0  0
 B3Z  Var_01    C6    C5   S1   O1    -15.28  30.0  2
 B3Z  Var_02    C5    S1   N4   C22    64.23  30.0  1
 B3Z  Var_03    C21   C22  N4   S1    165.42  30.0  3
 B3Z  Var_04    N17   C21  C22  N4    178.30  30.0  3
 B3Z  Var_05    C16   N17  C21  C22    82.70  30.0  3
 B3Z  Var_06    C20   C16  N17  C21  -154.41  30.0  3
 B3Z  Var_07    C12   C11  N17  C21    74.62  30.0  3
 B3Z  Var_08    H201  C20  C16  N17   177.87  30.0  3
 B3Z  Var_09    H121  C12  C11  N17   -62.49  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
 B3Z  plan-1  S1   0.020
 B3Z  plan-1  C5   0.020
 B3Z  plan-1  C6   0.020
 B3Z  plan-1  C7   0.020
 B3Z  plan-1  C8   0.020
 B3Z  plan-1  C9   0.020
 B3Z  plan-1  C10  0.020
 B3Z  plan-1  F09  0.020
 B3Z  plan-1  H6   0.020
 B3Z  plan-1  H7   0.020
 B3Z  plan-1  H8   0.020
 B3Z  plan-1  H9   0.020

