# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 00:50:10 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F
#
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
 Z5K  Z5K  N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide  ligand  40  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z5K
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
 Z5K  O01   O  OS    0  -0.651  -0.6489   2.7695   1.3360
 Z5K  S02   S  S     0   1.379   0.0631   2.1226   0.2472
 Z5K  N03   N  NC1   0  -0.727   1.2994   1.2895   0.9320
 Z5K  C04   C  CH2   0  -0.286   2.1617   0.4644   0.0898
 Z5K  C05   C  CH2   0  -0.297   3.4084   0.0699   0.8714
 Z5K  N06   N  NT    0  -0.417   4.3007  -0.7102   0.0365
 Z5K  C07   C  CH2   0  -0.289   5.1824   0.1354  -0.7560
 Z5K  C08   C  CH3   0  -0.662   5.6696  -0.5414  -2.0265
 Z5K  C09   C  CH2   0  -0.286   5.0183  -1.7336   0.7819
 Z5K  C10   C  CH3   0  -0.663   4.1449  -2.9320   1.1142
 Z5K  C11   C  CR6   0  -0.182  -1.0213   0.9163  -0.4799
 Z5K  C12   C  CR16  0  -0.266  -2.0141   0.3468   0.3021
 Z5K  C13   C  CR6   0  -0.179  -2.8310  -0.6270  -0.2554
 Z5K  C14   C  CT    0   1.059  -3.9389  -1.2079   0.5701
 Z5K  F15   F  F     0  -0.311  -5.0174  -0.4122   0.5679
 Z5K  F16   F  F     0  -0.302  -4.3330  -2.4015   0.1201
 Z5K  F17   F  F     0  -0.306  -3.5786  -1.3655   1.8485
 Z5K  C18   C  CR16  0  -0.260  -2.6548  -1.0190  -1.5771
 Z5K  C19   C  CR16  0  -0.228  -1.6556  -0.4389  -2.3434
 Z5K  C20   C  CR16  0  -0.224  -0.8325   0.5349  -1.8012
 Z5K  O21   O  OS    0  -0.649   0.6210   2.9115  -0.8369
 Z5K  H03   H  HNC1  0   0.414   1.0125   0.8351   1.7935
 Z5K  H041  H  HCH2  0   0.241   1.6531  -0.4417  -0.2543
 Z5K  H042  H  HCH2  0   0.257   2.4401   1.0431  -0.7910
 Z5K  H051  H  HCH2  0   0.221   3.8921   0.9711   1.2764
 Z5K  H052  H  HCH2  0   0.245   3.1016  -0.5263   1.7339
 Z5K  H071  H  HCH2  0   0.229   4.6301   1.0340  -1.0394
 Z5K  H072  H  HCH2  0   0.200   6.0423   0.4859  -0.1627
 Z5K  H091  H  HCH2  0   0.229   5.8545  -2.0774   0.1710
 Z5K  H092  H  HCH2  0   0.199   5.4670  -1.3267   1.7023
 Z5K  H081  H  HCH3  0   0.222   6.2680  -1.4300  -1.8221
 Z5K  H082  H  HCH3  0   0.221   4.8266  -0.8413  -2.6498
 Z5K  H083  H  HCH3  0   0.226   6.2927   0.1428  -2.6032
 Z5K  H101  H  HCH3  0   0.221   3.7616  -3.3926   0.2032
 Z5K  H102  H  HCH3  0   0.226   4.7175  -3.6811   1.6618
 Z5K  H103  H  HCH3  0   0.223   3.2894  -2.6601   1.7343
 Z5K  H12   H  HCR6  0   0.301  -2.1495   0.6633   1.3280
 Z5K  H20   H  HCR6  0   0.297  -0.0618   0.9895  -2.4083
 Z5K  H18   H  HCR6  0   0.288  -3.2877  -1.7742  -2.0226
 Z5K  H19   H  HCR6  0   0.286  -1.5202  -0.7450  -3.3711

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
 Z5K  O01  S02   double    1.453  0.020  1.453
 Z5K  S02  N03   single    1.641  0.020  1.641
 Z5K  S02  C11   single    1.777  0.020  1.777
 Z5K  S02  O21   double    1.452  0.020  1.452
 Z5K  N03  C04   single    1.461  0.020  1.461
 Z5K  C04  C05   single    1.523  0.020  1.523
 Z5K  C05  N06   single    1.450  0.020  1.450
 Z5K  N06  C07   single    1.456  0.020  1.456
 Z5K  N06  C09   single    1.455  0.020  1.455
 Z5K  C07  C08   single    1.520  0.020  1.520
 Z5K  C09  C10   single    1.520  0.020  1.520
 Z5K  C11  C12   aromatic  1.386  0.020  1.386
 Z5K  C11  C20   aromatic  1.388  0.020  1.388
 Z5K  C12  C13   aromatic  1.388  0.020  1.388
 Z5K  C13  C14   single    1.499  0.020  1.499
 Z5K  C13  C18   aromatic  1.390  0.020  1.390
 Z5K  C14  F15   single    1.340  0.020  1.340
 Z5K  C14  F16   single    1.335  0.020  1.335
 Z5K  C14  F17   single    1.337  0.020  1.337
 Z5K  C18  C19   aromatic  1.386  0.020  1.386
 Z5K  C19  C20   aromatic  1.386  0.020  1.386
 Z5K  N03  H03   single    0.890  0.020  1.040
 Z5K  C04  H041  single    0.970  0.020  1.090
 Z5K  C04  H042  single    0.970  0.020  1.090
 Z5K  C05  H051  single    0.970  0.020  1.090
 Z5K  C05  H052  single    0.970  0.020  1.090
 Z5K  C07  H071  single    0.970  0.020  1.090
 Z5K  C07  H072  single    0.970  0.020  1.090
 Z5K  C09  H091  single    0.970  0.020  1.090
 Z5K  C09  H092  single    0.970  0.020  1.090
 Z5K  C08  H081  single    0.970  0.020  1.090
 Z5K  C08  H082  single    0.970  0.020  1.090
 Z5K  C08  H083  single    0.970  0.020  1.090
 Z5K  C10  H101  single    0.970  0.020  1.090
 Z5K  C10  H102  single    0.970  0.020  1.090
 Z5K  C10  H103  single    0.970  0.020  1.090
 Z5K  C12  H12   single    0.930  0.020  1.080
 Z5K  C20  H20   single    0.930  0.020  1.080
 Z5K  C18  H18   single    0.930  0.020  1.080
 Z5K  C19  H19   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
 Z5K  O21   S02  C11   107.32  3.000
 Z5K  O21   S02  N03   107.33  3.000
 Z5K  C11   S02  N03   106.61  3.000
 Z5K  O21   S02  O01   120.39  3.000
 Z5K  C11   S02  O01   108.05  3.000
 Z5K  N03   S02  O01   106.41  3.000
 Z5K  H03   N03  C04   113.78  3.000
 Z5K  H03   N03  S02   111.62  3.000
 Z5K  C04   N03  S02   119.41  3.000
 Z5K  H042  C04  H041  107.70  3.000
 Z5K  H042  C04  C05   110.06  3.000
 Z5K  H041  C04  C05   109.10  3.000
 Z5K  H042  C04  N03   108.47  3.000
 Z5K  H041  C04  N03   112.00  3.000
 Z5K  C05   C04  N03   109.49  3.000
 Z5K  H052  C05  H051  106.25  3.000
 Z5K  H052  C05  N06   109.50  3.000
 Z5K  H051  C05  N06   112.47  3.000
 Z5K  H052  C05  C04   108.46  3.000
 Z5K  H051  C05  C04   109.67  3.000
 Z5K  N06   C05  C04   110.34  3.000
 Z5K  C09   N06  C07   112.86  3.000
 Z5K  C09   N06  C05   112.77  3.000
 Z5K  C07   N06  C05   111.94  3.000
 Z5K  H072  C07  H071  105.82  3.000
 Z5K  H072  C07  C08   109.97  3.000
 Z5K  H071  C07  C08   108.15  3.000
 Z5K  H072  C07  N06   111.36  3.000
 Z5K  H071  C07  N06   108.23  3.000
 Z5K  C08   C07  N06   112.99  3.000
 Z5K  H083  C08  H082  108.18  3.000
 Z5K  H083  C08  H081  107.27  3.000
 Z5K  H082  C08  H081  107.89  3.000
 Z5K  H083  C08  C07   110.24  3.000
 Z5K  H082  C08  C07   110.64  3.000
 Z5K  H081  C08  C07   112.46  3.000
 Z5K  H092  C09  H091  105.78  3.000
 Z5K  H092  C09  C10   110.04  3.000
 Z5K  H091  C09  C10   108.33  3.000
 Z5K  H092  C09  N06   111.65  3.000
 Z5K  H091  C09  N06   108.22  3.000
 Z5K  C10   C09  N06   112.53  3.000
 Z5K  H103  C10  H102  107.31  3.000
 Z5K  H103  C10  H101  107.73  3.000
 Z5K  H102  C10  H101  108.30  3.000
 Z5K  H103  C10  C09   112.23  3.000
 Z5K  H102  C10  C09   110.47  3.000
 Z5K  H101  C10  C09   110.63  3.000
 Z5K  C20   C11  C12   121.43  3.000
 Z5K  C20   C11  S02   119.53  3.000
 Z5K  C12   C11  S02   119.01  3.000
 Z5K  H12   C12  C13   120.82  3.000
 Z5K  H12   C12  C11   120.28  3.000
 Z5K  C13   C12  C11   118.89  3.000
 Z5K  C18   C13  C14   120.55  3.000
 Z5K  C18   C13  C12   120.35  3.000
 Z5K  C14   C13  C12   119.06  3.000
 Z5K  F17   C14  F16   107.24  3.000
 Z5K  F17   C14  F15   106.75  3.000
 Z5K  F16   C14  F15   107.02  3.000
 Z5K  F17   C14  C13   111.90  3.000
 Z5K  F16   C14  C13   112.27  3.000
 Z5K  F15   C14  C13   111.34  3.000
 Z5K  H18   C18  C19   119.10  3.000
 Z5K  H18   C18  C13   120.97  3.000
 Z5K  C19   C18  C13   119.93  3.000
 Z5K  H19   C19  C20   119.78  3.000
 Z5K  H19   C19  C18   119.82  3.000
 Z5K  C20   C19  C18   120.40  3.000
 Z5K  H20   C20  C19   119.95  3.000
 Z5K  H20   C20  C11   121.05  3.000
 Z5K  C19   C20  C11   119.00  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
 Z5K  CONST_01  C18   C13  C12  C11     0.00   0.0  0
 Z5K  CONST_02  C18   C19  C20  C11     0.00   0.0  0
 Z5K  CONST_03  C19   C20  C11  C12     0.00   0.0  0
 Z5K  CONST_04  C19   C18  C13  C12     0.00   0.0  0
 Z5K  CONST_05  C20   C11  C12  C13     0.00   0.0  0
 Z5K  CONST_06  C20   C19  C18  C13     0.00   0.0  0
 Z5K  CONST_07  C13   C12  C11  S02   180.00   0.0  0
 Z5K  CONST_08  C19   C20  C11  S02   180.00   0.0  0
 Z5K  CONST_09  C14   C13  C12  C11   180.00   0.0  0
 Z5K  CONST_10  C19   C18  C13  C14   180.00   0.0  0
 Z5K  CONST_11  H19   C19  C20  C11   180.00   0.0  0
 Z5K  CONST_12  H20   C20  C11  C12   180.00   0.0  0
 Z5K  CONST_13  H18   C18  C13  C12   180.00   0.0  0
 Z5K  CONST_14  H12   C12  C13  C18   180.00   0.0  0
 Z5K  Var_01    C12   C11  S02  O01   -26.98  30.0  2
 Z5K  Var_02    F15   C14  C13  C12    81.60  30.0  2
 Z5K  Var_03    C11   S02  N03  C04    61.41  30.0  2
 Z5K  Var_04    C05   C04  N03  S02   166.51  30.0  3
 Z5K  Var_05    N06   C05  C04  N03  -177.95  30.0  3
 Z5K  Var_06    C07   N06  C05  C04    85.79  30.0  3
 Z5K  Var_07    C08   C07  N06  C05  -154.77  30.0  3
 Z5K  Var_08    C10   C09  N06  C05    76.17  30.0  3
 Z5K  Var_09    H081  C08  C07  N06   -62.55  30.0  3
 Z5K  Var_10    H101  C10  C09  N06    59.46  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
 Z5K  plan-1  S02  0.020
 Z5K  plan-1  C11  0.020
 Z5K  plan-1  C12  0.020
 Z5K  plan-1  C13  0.020
 Z5K  plan-1  C14  0.020
 Z5K  plan-1  C18  0.020
 Z5K  plan-1  C19  0.020
 Z5K  plan-1  C20  0.020
 Z5K  plan-1  H12  0.020
 Z5K  plan-1  H20  0.020
 Z5K  plan-1  H18  0.020
 Z5K  plan-1  H19  0.020

