# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:06:37 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)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
 B3W  B3W  4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide  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_B3W
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
 B3W  O2    O   OS    0  -0.654  -0.7466   3.2858   0.8553
 B3W  S1    S   S     0   1.379  -0.2619   2.2590  -0.0510
 B3W  O1    O   OS    0  -0.653   0.1286   2.6048  -1.4068
 B3W  N4    N   NC1   0  -0.729   1.0469   1.5837   0.6759
 B3W  C22   C   CH2   0  -0.285   1.7292   0.4669   0.0276
 B3W  C21   C   CH2   0  -0.301   3.0317   0.1810   0.7644
 B3W  N17   N   NT    0  -0.416   3.6757  -0.9919   0.2067
 B3W  C16   C   CH2   0  -0.285   5.1282  -0.9148   0.2486
 B3W  C20   C   CH3   0  -0.667   5.6989   0.0549  -0.7734
 B3W  C5    C   CR6   0  -0.195  -1.4963   0.9889  -0.1516
 B3W  C10   C   CR16  0  -0.234  -1.5592   0.1746  -1.2744
 B3W  C9    C   CR16  0  -0.198  -2.4916  -0.8494  -1.3242
 B3W  C8    C   CR6   0  -0.030  -3.3476  -1.0382  -0.2499
 B3W  C7    C   CR16  0  -0.197  -3.2918  -0.2234   0.8723
 B3W  C6    C   CR16  0  -0.238  -2.3573   0.7966   0.9212
 B3W  C11   C   CH2   0  -0.289   3.1668  -2.2225   0.7971
 B3W  C12   C   CH3   0  -0.663   3.3107  -3.4239  -0.1218
 B3W  CL8   CL  CL    0  -0.103  -4.5115  -2.3119  -0.3105
 B3W  H4    H   HNC1  0   0.411   0.8875   1.4429   1.6689
 B3W  H221  H   HCH2  0   0.240   1.0991  -0.4293   0.0014
 B3W  H222  H   HCH2  0   0.261   1.9612   0.7413  -1.0002
 B3W  H211  H   HCH2  0   0.250   3.6803   1.0512   0.6572
 B3W  H212  H   HCH2  0   0.216   2.8402   0.0717   1.8443
 B3W  H161  H   HCH2  0   0.197   5.4933  -0.6575   1.2564
 B3W  H162  H   HCH2  0   0.230   5.5263  -1.9074   0.0312
 B3W  H111  H   HCH2  0   0.200   3.6473  -2.4304   1.7670
 B3W  H112  H   HCH2  0   0.230   2.1055  -2.0864   1.0156
 B3W  H201  H   HCH3  0   0.228   6.7887   0.0351  -0.7428
 B3W  H202  H   HCH3  0   0.222   5.3816  -0.2173  -1.7803
 B3W  H203  H   HCH3  0   0.223   5.3895   1.0850  -0.5911
 B3W  H6    H   HCR6  0   0.295  -2.3184   1.4352   1.7931
 B3W  H10   H   HCR6  0   0.295  -0.8981   0.3289  -2.1162
 B3W  H7    H   HCR6  0   0.295  -3.9702  -0.3775   1.6998
 B3W  H9    H   HCR6  0   0.296  -2.5486  -1.4880  -2.1946
 B3W  H121  H   HCH3  0   0.226   2.8774  -4.3097   0.3434
 B3W  H122  H   HCH3  0   0.221   2.7934  -3.2483  -1.0655
 B3W  H123  H   HCH3  0   0.222   4.3526  -3.6539  -0.3468

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
 B3W  O1   S1    double    1.453  0.020  1.453
 B3W  S1   O2    double    1.453  0.020  1.453
 B3W  S1   N4    single    1.642  0.020  1.642
 B3W  S1   C5    single    1.774  0.020  1.774
 B3W  N4   C22   single    1.461  0.020  1.461
 B3W  C22  C21   single    1.524  0.020  1.524
 B3W  C21  N17   single    1.450  0.020  1.450
 B3W  N17  C16   single    1.455  0.020  1.455
 B3W  N17  C11   single    1.457  0.020  1.457
 B3W  C16  C20   single    1.520  0.020  1.520
 B3W  C5   C6    aromatic  1.389  0.020  1.389
 B3W  C5   C10   aromatic  1.388  0.020  1.388
 B3W  C6   C7    aromatic  1.384  0.020  1.384
 B3W  C7   C8    aromatic  1.388  0.020  1.388
 B3W  C8   C9    aromatic  1.387  0.020  1.387
 B3W  C8   CL8   single    1.726  0.020  1.726
 B3W  C9   C10   aromatic  1.386  0.020  1.386
 B3W  C11  C12   single    1.519  0.020  1.519
 B3W  N4   H4    single    0.890  0.020  1.040
 B3W  C22  H221  single    0.970  0.020  1.090
 B3W  C22  H222  single    0.970  0.020  1.090
 B3W  C21  H211  single    0.970  0.020  1.090
 B3W  C21  H212  single    0.970  0.020  1.090
 B3W  C16  H161  single    0.970  0.020  1.090
 B3W  C16  H162  single    0.970  0.020  1.090
 B3W  C11  H111  single    0.970  0.020  1.090
 B3W  C11  H112  single    0.970  0.020  1.090
 B3W  C20  H201  single    0.970  0.020  1.090
 B3W  C20  H202  single    0.970  0.020  1.090
 B3W  C20  H203  single    0.970  0.020  1.090
 B3W  C6   H6    single    0.930  0.020  1.080
 B3W  C10  H10   single    0.930  0.020  1.080
 B3W  C7   H7    single    0.930  0.020  1.080
 B3W  C9   H9    single    0.930  0.020  1.080
 B3W  C12  H121  single    0.970  0.020  1.090
 B3W  C12  H122  single    0.970  0.020  1.090
 B3W  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
 B3W  C5    S1   N4    106.57  3.000
 B3W  C5    S1   O1    107.74  3.000
 B3W  N4    S1   O1    107.26  3.000
 B3W  C5    S1   O2    108.02  3.000
 B3W  N4    S1   O2    106.28  3.000
 B3W  O1    S1   O2    120.24  3.000
 B3W  H4    N4   C22   113.66  3.000
 B3W  H4    N4   S1    111.39  3.000
 B3W  C22   N4   S1    119.35  3.000
 B3W  H222  C22  H221  107.83  3.000
 B3W  H222  C22  C21   108.76  3.000
 B3W  H221  C22  C21   110.46  3.000
 B3W  H222  C22  N4    109.02  3.000
 B3W  H221  C22  N4    111.55  3.000
 B3W  C21   C22  N4    109.16  3.000
 B3W  H212  C21  H211  106.19  3.000
 B3W  H212  C21  N17   111.96  3.000
 B3W  H211  C21  N17   110.09  3.000
 B3W  H212  C21  C22   110.12  3.000
 B3W  H211  C21  C22   108.13  3.000
 B3W  N17   C21  C22   110.22  3.000
 B3W  C11   N17  C16   112.45  3.000
 B3W  C11   N17  C21   111.86  3.000
 B3W  C16   N17  C21   112.92  3.000
 B3W  H162  C16  H161  105.88  3.000
 B3W  H162  C16  C20   108.02  3.000
 B3W  H161  C16  C20   109.97  3.000
 B3W  H162  C16  N17   108.07  3.000
 B3W  H161  C16  N17   111.67  3.000
 B3W  C20   C16  N17   112.90  3.000
 B3W  H203  C20  H202  107.91  3.000
 B3W  H203  C20  H201  107.21  3.000
 B3W  H202  C20  H201  108.20  3.000
 B3W  H203  C20  C16   112.56  3.000
 B3W  H202  C20  C16   110.64  3.000
 B3W  H201  C20  C16   110.17  3.000
 B3W  C6    C5   C10   121.02  3.000
 B3W  C10   C5   S1    119.82  3.000
 B3W  C6    C5   S1    119.13  3.000
 B3W  H10   C10  C9    119.26  3.000
 B3W  H10   C10  C5    121.21  3.000
 B3W  C9    C10  C5    119.53  3.000
 B3W  H9    C9   C8    120.72  3.000
 B3W  H9    C9   C10   120.06  3.000
 B3W  C8    C9   C10   119.22  3.000
 B3W  CL8   C8   C7    119.25  3.000
 B3W  CL8   C8   C9    119.31  3.000
 B3W  C7    C8   C9    121.45  3.000
 B3W  H7    C7   C6    120.11  3.000
 B3W  H7    C7   C8    120.66  3.000
 B3W  C6    C7   C8    119.23  3.000
 B3W  H6    C6   C7    119.20  3.000
 B3W  H6    C6   C5    121.24  3.000
 B3W  C7    C6   C5    119.56  3.000
 B3W  H112  C11  H111  105.73  3.000
 B3W  H112  C11  C12   108.15  3.000
 B3W  H111  C11  C12   109.98  3.000
 B3W  H112  C11  N17   108.38  3.000
 B3W  H111  C11  N17   111.33  3.000
 B3W  C12   C11  N17   112.94  3.000
 B3W  H123  C12  H122  107.97  3.000
 B3W  H123  C12  H121  107.24  3.000
 B3W  H122  C12  H121  108.16  3.000
 B3W  H123  C12  C11   112.46  3.000
 B3W  H122  C12  C11   110.56  3.000
 B3W  H121  C12  C11   110.29  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
 B3W  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 B3W  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 B3W  CONST_03  C7    C6   C5   C10     0.00   0.0  0
 B3W  CONST_04  C7    C8   C9   C10     0.00   0.0  0
 B3W  CONST_05  C6    C7   C8   C9      0.00   0.0  0
 B3W  CONST_06  C6    C5   C10  C9      0.00   0.0  0
 B3W  CONST_07  C7    C6   C5   S1    180.00   0.0  0
 B3W  CONST_08  C9    C10  C5   S1    180.00   0.0  0
 B3W  CONST_09  CL8   C8   C9   C10   180.00   0.0  0
 B3W  CONST_10  CL8   C8   C7   C6    180.00   0.0  0
 B3W  CONST_11  H7    C7   C6   C5    180.00   0.0  0
 B3W  CONST_12  H9    C9   C10  C5    180.00   0.0  0
 B3W  CONST_13  H6    C6   C5   C10   180.00   0.0  0
 B3W  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 B3W  Var_01    C6    C5   S1   O2    -26.83  30.0  2
 B3W  Var_02    C5    S1   N4   C22    62.37  30.0  2
 B3W  Var_03    C21   C22  N4   S1    170.33  30.0  3
 B3W  Var_04    N17   C21  C22  N4    175.42  30.0  3
 B3W  Var_05    C16   N17  C21  C22   146.74  30.0  3
 B3W  Var_06    C20   C16  N17  C21   -73.41  30.0  3
 B3W  Var_07    C12   C11  N17  C21   154.18  30.0  3
 B3W  Var_08    H201  C20  C16  N17  -176.75  30.0  3
 B3W  Var_09    H121  C12  C11  N17  -177.49  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
 B3W  plan-1  S1   0.020
 B3W  plan-1  C5   0.020
 B3W  plan-1  C10  0.020
 B3W  plan-1  C9   0.020
 B3W  plan-1  C8   0.020
 B3W  plan-1  C7   0.020
 B3W  plan-1  C6   0.020
 B3W  plan-1  CL8  0.020
 B3W  plan-1  H6   0.020
 B3W  plan-1  H10  0.020
 B3W  plan-1  H7   0.020
 B3W  plan-1  H9   0.020

