# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:47:38 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)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
 5GZ  5GZ  4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide  ligand  50  28  .  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_5GZ
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
 5GZ  CL    CL  CL     0  -0.063   3.9386   1.2865  -0.4666
 5GZ  O01   O   OS     0  -0.655  -2.2266   3.1504   2.1896
 5GZ  C03   C   CR6    0  -0.223  -1.0822   2.0162   0.1528
 5GZ  C04   C   CR16   0  -0.225  -0.8131   1.9635  -1.2117
 5GZ  C05   C   CR16   0  -0.315   0.1617   1.1079  -1.6831
 5GZ  C06   C   CR16   0  -0.229  -0.3850   1.2122   1.0413
 5GZ  C07   C   CR16   0  -0.310   0.5892   0.3458   0.5712
 5GZ  C08   C   CR6    0   0.400   0.8597   0.3044  -0.7875
 5GZ  O09   O   O2     0  -0.478   1.8059  -0.5101  -1.3344
 5GZ  C10   C   CR6    0   0.403   2.7235  -1.1033  -0.5362
 5GZ  C11   C   CR6    0   0.182   2.6609  -2.4622  -0.2390
 5GZ  N12   N   N      1   0.350   1.5242  -3.2540  -0.6789
 5GZ  O13   O   O     -1  -0.367   1.7417  -4.3909  -1.0210
 5GZ  O14   O   O      0  -0.357   0.4357  -2.7359  -0.6566
 5GZ  C15   C   CR16   0  -0.265   3.6621  -3.0966   0.4778
 5GZ  C16   C   CR16   0  -0.263   4.7314  -2.3531   0.9437
 5GZ  C17   C   CR16   0  -0.204   4.8163  -0.9976   0.6675
 5GZ  C18   C   CR6    0  -0.113   3.8215  -0.3828  -0.0753
 5GZ  N20   N   NC1    0  -0.725  -3.7913   2.3964   0.3979
 5GZ  C21   C   CH2    0  -0.299  -4.0776   1.0389   0.8538
 5GZ  C22   C   CH2    0  -0.304  -4.0160   0.0143  -0.2733
 5GZ  N23   N   NT     0  -0.414  -4.1396  -1.3306   0.2558
 5GZ  C24   C   CH2    0  -0.287  -4.9164  -2.2042  -0.6108
 5GZ  C25   C   CH3    0  -0.662  -6.4093  -1.9383  -0.5104
 5GZ  C26   C   CH2    0  -0.290  -2.8348  -1.8801   0.5983
 5GZ  C27   C   CH3    0  -0.667  -2.8997  -3.0150   1.6060
 5GZ  O28   O   OS     0  -0.662  -2.3111   4.3268  -0.0351
 5GZ  H04   H   HCR6   0   0.291  -1.3482   2.5911  -1.9120
 5GZ  H05   H   HCR6   0   0.290   0.3899   1.0673  -2.7398
 5GZ  H06   H   HCR6   0   0.295  -0.5875   1.2489   2.1026
 5GZ  H07   H   HCR6   0   0.295   1.1187  -0.2822   1.2754
 5GZ  H15   H   HCR6   0   0.310   3.5964  -4.1535   0.6929
 5GZ  H16   H   HCR6   0   0.294   5.5093  -2.8327   1.5200
 5GZ  H17   H   HCR6   0   0.305   5.6575  -0.4181   1.0215
 5GZ  HN20  H   HNC1   0   0.413  -4.1372   2.6310  -0.5254
 5GZ  H21   H   HCH2   0   0.250  -3.3773   0.7753   1.6488
 5GZ  H21A  H   HCH2   0   0.263  -5.0697   1.0220   1.3074
 5GZ  H22   H   HCH2   0   0.246  -4.8341   0.2161  -0.9690
 5GZ  H22A  H   HCH2   0   0.221  -3.0911   0.1400  -0.8569
 5GZ  H24   H   HCH2   0   0.198  -4.5885  -2.1273  -1.6600
 5GZ  H24A  H   HCH2   0   0.230  -4.7316  -3.2374  -0.3137
 5GZ  H25   H   HCH3   0   0.225  -6.9609  -2.6075  -1.1712
 5GZ  H25A  H   HCH3   0   0.221  -6.7601  -2.1001   0.5092
 5GZ  H25B  H   HCH3   0   0.222  -6.6673  -0.9169  -0.7938
 5GZ  H26   H   HCH2   0   0.203  -2.2880  -2.2047  -0.3005
 5GZ  H26A  H   HCH2   0   0.228  -2.2331  -1.0792   1.0341
 5GZ  H27   H   HCH3   0   0.221  -3.3930  -2.6904   2.5226
 5GZ  H27A  H   HCH3   0   0.223  -3.4358  -3.8853   1.2255
 5GZ  H27B  H   HCH3   0   0.227  -1.8917  -3.3441   1.8604
 5GZ  S02   S   S      0   1.371  -2.3521   3.0982   0.7420

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
 5GZ  CL   C18   single    1.719  0.020  1.719
 5GZ  O01  S02   double    1.454  0.020  1.454
 5GZ  S02  C03   single    1.769  0.020  1.769
 5GZ  S02  N20   single    1.638  0.020  1.638
 5GZ  S02  O28   double    1.454  0.020  1.454
 5GZ  C03  C04   aromatic  1.392  0.020  1.392
 5GZ  C03  C06   aromatic  1.386  0.020  1.386
 5GZ  C04  C05   aromatic  1.380  0.020  1.380
 5GZ  C05  C08   aromatic  1.391  0.020  1.391
 5GZ  C06  C07   aromatic  1.386  0.020  1.386
 5GZ  C07  C08   aromatic  1.386  0.020  1.386
 5GZ  C08  O09   single    1.363  0.020  1.363
 5GZ  O09  C10   single    1.353  0.020  1.353
 5GZ  C10  C11   aromatic  1.392  0.020  1.392
 5GZ  C10  C18   aromatic  1.392  0.020  1.392
 5GZ  C11  N12   single    1.453  0.020  1.453
 5GZ  C11  C15   aromatic  1.385  0.020  1.385
 5GZ  N12  O13   single    1.207  0.020  1.207
 5GZ  N12  O14   double    1.206  0.020  1.206
 5GZ  C15  C16   aromatic  1.383  0.020  1.383
 5GZ  C16  C17   aromatic  1.386  0.020  1.386
 5GZ  C17  C18   aromatic  1.385  0.020  1.385
 5GZ  N20  C21   single    1.460  0.020  1.460
 5GZ  C21  C22   single    1.524  0.020  1.524
 5GZ  C22  N23   single    1.451  0.020  1.451
 5GZ  N23  C24   single    1.455  0.020  1.455
 5GZ  N23  C26   single    1.457  0.020  1.457
 5GZ  C24  C25   single    1.520  0.020  1.520
 5GZ  C26  C27   single    1.519  0.020  1.519
 5GZ  C04  H04   single    0.930  0.020  1.080
 5GZ  C05  H05   single    0.930  0.020  1.080
 5GZ  C06  H06   single    0.930  0.020  1.080
 5GZ  C07  H07   single    0.930  0.020  1.080
 5GZ  C15  H15   single    0.930  0.020  1.080
 5GZ  C16  H16   single    0.930  0.020  1.080
 5GZ  C17  H17   single    0.930  0.020  1.080
 5GZ  N20  HN20  single    0.890  0.020  1.040
 5GZ  C21  H21   single    0.970  0.020  1.090
 5GZ  C21  H21A  single    0.970  0.020  1.090
 5GZ  C22  H22   single    0.970  0.020  1.090
 5GZ  C22  H22A  single    0.970  0.020  1.090
 5GZ  C24  H24   single    0.970  0.020  1.090
 5GZ  C24  H24A  single    0.970  0.020  1.090
 5GZ  C25  H25   single    0.970  0.020  1.090
 5GZ  C25  H25A  single    0.970  0.020  1.090
 5GZ  C25  H25B  single    0.970  0.020  1.090
 5GZ  C26  H26   single    0.970  0.020  1.090
 5GZ  C26  H26A  single    0.970  0.020  1.090
 5GZ  C27  H27   single    0.970  0.020  1.090
 5GZ  C27  H27A  single    0.970  0.020  1.090
 5GZ  C27  H27B  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
 5GZ  C06   C03  C04   120.61  3.000
 5GZ  C06   C03  S02   120.14  3.000
 5GZ  C04   C03  S02   119.24  3.000
 5GZ  H04   C04  C05   119.20  3.000
 5GZ  H04   C04  C03   121.13  3.000
 5GZ  C05   C04  C03   119.67  3.000
 5GZ  H05   C05  C08   120.09  3.000
 5GZ  H05   C05  C04   120.40  3.000
 5GZ  C08   C05  C04   119.51  3.000
 5GZ  H06   C06  C07   119.06  3.000
 5GZ  H06   C06  C03   121.02  3.000
 5GZ  C07   C06  C03   119.92  3.000
 5GZ  H07   C07  C08   121.68  3.000
 5GZ  H07   C07  C06   119.09  3.000
 5GZ  C08   C07  C06   119.23  3.000
 5GZ  O09   C08  C07   123.14  3.000
 5GZ  O09   C08  C05   115.80  3.000
 5GZ  C07   C08  C05   121.06  3.000
 5GZ  C10   O09  C08   119.74  3.000
 5GZ  C18   C10  C11   118.03  3.000
 5GZ  C18   C10  O09   120.23  3.000
 5GZ  C11   C10  O09   121.55  3.000
 5GZ  C15   C11  N12   118.19  3.000
 5GZ  C15   C11  C10   121.66  3.000
 5GZ  N12   C11  C10   120.15  3.000
 5GZ  O14   N12  O13   124.93  3.000
 5GZ  O14   N12  C11   117.80  3.000
 5GZ  O13   N12  C11   117.26  3.000
 5GZ  H15   C15  C16   120.38  3.000
 5GZ  H15   C15  C11   120.47  3.000
 5GZ  C16   C15  C11   119.13  3.000
 5GZ  H16   C16  C17   119.76  3.000
 5GZ  H16   C16  C15   119.85  3.000
 5GZ  C17   C16  C15   120.39  3.000
 5GZ  H17   C17  C18   119.76  3.000
 5GZ  H17   C17  C16   120.44  3.000
 5GZ  C18   C17  C16   119.80  3.000
 5GZ  C17   C18  C10   120.95  3.000
 5GZ  C17   C18  CL    120.28  3.000
 5GZ  C10   C18  CL    118.76  3.000
 5GZ  HN20  N20  C21   115.64  3.000
 5GZ  HN20  N20  S02   113.09  3.000
 5GZ  C21   N20  S02   120.33  3.000
 5GZ  H21A  C21  H21   106.07  3.000
 5GZ  H21A  C21  C22   109.49  3.000
 5GZ  H21   C21  C22   110.50  3.000
 5GZ  H21A  C21  N20   108.81  3.000
 5GZ  H21   C21  N20   109.03  3.000
 5GZ  C22   C21  N20   112.71  3.000
 5GZ  H22A  C22  H22   105.69  3.000
 5GZ  H22A  C22  N23   111.76  3.000
 5GZ  H22   C22  N23   109.86  3.000
 5GZ  H22A  C22  C21   110.44  3.000
 5GZ  H22   C22  C21   108.44  3.000
 5GZ  N23   C22  C21   110.49  3.000
 5GZ  C26   N23  C24   113.06  3.000
 5GZ  C26   N23  C22   111.05  3.000
 5GZ  C24   N23  C22   112.63  3.000
 5GZ  H24A  C24  H24   105.97  3.000
 5GZ  H24A  C24  C25   108.31  3.000
 5GZ  H24   C24  C25   110.06  3.000
 5GZ  H24A  C24  N23   108.42  3.000
 5GZ  H24   C24  N23   111.48  3.000
 5GZ  C25   C24  N23   112.33  3.000
 5GZ  H25B  C25  H25A  107.81  3.000
 5GZ  H25B  C25  H25   107.31  3.000
 5GZ  H25A  C25  H25   108.23  3.000
 5GZ  H25B  C25  C24   112.27  3.000
 5GZ  H25A  C25  C24   110.60  3.000
 5GZ  H25   C25  C24   110.46  3.000
 5GZ  H26A  C26  H26   105.56  3.000
 5GZ  H26A  C26  C27   107.85  3.000
 5GZ  H26   C26  C27   110.03  3.000
 5GZ  H26A  C26  N23   108.10  3.000
 5GZ  H26   C26  N23   111.36  3.000
 5GZ  C27   C26  N23   113.55  3.000
 5GZ  H27B  C27  H27A  107.15  3.000
 5GZ  H27B  C27  H27   108.17  3.000
 5GZ  H27A  C27  H27   107.97  3.000
 5GZ  H27B  C27  C26   109.92  3.000
 5GZ  H27A  C27  C26   112.69  3.000
 5GZ  H27   C27  C26   110.77  3.000
 5GZ  O28   S02  N20   105.93  3.000
 5GZ  O28   S02  C03   108.57  3.000
 5GZ  N20   S02  C03   107.38  3.000
 5GZ  O28   S02  O01   119.95  3.000
 5GZ  N20   S02  O01   107.49  3.000
 5GZ  C03   S02  O01   106.96  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
 5GZ  CONST_01  C08  C05  C04  C03     0.00   0.0  0
 5GZ  CONST_02  C08  C07  C06  C03     0.00   0.0  0
 5GZ  CONST_03  C07  C06  C03  C04     0.00   0.0  0
 5GZ  CONST_04  C07  C08  C05  C04     0.00   0.0  0
 5GZ  CONST_05  C06  C03  C04  C05     0.00   0.0  0
 5GZ  CONST_06  C06  C07  C08  C05     0.00   0.0  0
 5GZ  CONST_07  C16  C15  C11  C10     0.00   0.0  0
 5GZ  CONST_08  C16  C17  C18  C10     0.00   0.0  0
 5GZ  CONST_09  C17  C18  C10  C11     0.00   0.0  0
 5GZ  CONST_10  C17  C16  C15  C11     0.00   0.0  0
 5GZ  CONST_11  C18  C10  C11  C15     0.00   0.0  0
 5GZ  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 5GZ  CONST_13  C11  C10  C18  CL    180.00   0.0  0
 5GZ  CONST_14  C16  C17  C18  CL    180.00   0.0  0
 5GZ  CONST_15  C05  C04  C03  S02   180.00   0.0  0
 5GZ  CONST_16  C07  C06  C03  S02   180.00   0.0  0
 5GZ  CONST_17  O09  C08  C05  C04   180.00   0.0  0
 5GZ  CONST_18  O09  C08  C07  C06   180.00   0.0  0
 5GZ  CONST_19  C15  C11  C10  O09   180.00   0.0  0
 5GZ  CONST_20  C17  C18  C10  O09   180.00   0.0  0
 5GZ  CONST_21  C18  C10  C11  N12   180.00   0.0  0
 5GZ  CONST_22  C16  C15  C11  N12   180.00   0.0  0
 5GZ  CONST_23  H05  C05  C04  C03   180.00   0.0  0
 5GZ  CONST_24  H07  C07  C06  C03   180.00   0.0  0
 5GZ  CONST_25  H06  C06  C03  C04   180.00   0.0  0
 5GZ  CONST_26  H04  C04  C03  C06   180.00   0.0  0
 5GZ  CONST_27  H15  C15  C11  C10   180.00   0.0  0
 5GZ  CONST_28  H17  C17  C18  C10   180.00   0.0  0
 5GZ  CONST_29  H16  C16  C15  C11   180.00   0.0  0
 5GZ  Var_01    C11  C10  O09  C08   106.23  30.0  2
 5GZ  Var_02    C04  C03  S02  O01  -168.65  30.0  2
 5GZ  Var_03    C21  N20  S02  C03    54.82  30.0  3
 5GZ  Var_04    C22  C21  N20  S02  -105.51  30.0  3
 5GZ  Var_05    N23  C22  C21  N20   172.82  30.0  3
 5GZ  Var_06    C24  N23  C22  C21   142.67  30.0  3
 5GZ  Var_07    C25  C24  N23  C22   -76.40  30.0  3
 5GZ  Var_08    C27  C26  N23  C22   158.28  30.0  3
 5GZ  Var_09    H25  C25  C24  N23   179.96  30.0  3
 5GZ  Var_10    H27  C27  C26  N23   -57.42  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
 5GZ  plan-1  C03  0.020
 5GZ  plan-1  C04  0.020
 5GZ  plan-1  C05  0.020
 5GZ  plan-1  C06  0.020
 5GZ  plan-1  C07  0.020
 5GZ  plan-1  C08  0.020
 5GZ  plan-1  O09  0.020
 5GZ  plan-1  H04  0.020
 5GZ  plan-1  H05  0.020
 5GZ  plan-1  H06  0.020
 5GZ  plan-1  H07  0.020
 5GZ  plan-1  S02  0.020
 5GZ  plan-2  CL   0.020
 5GZ  plan-2  O09  0.020
 5GZ  plan-2  C10  0.020
 5GZ  plan-2  C11  0.020
 5GZ  plan-2  N12  0.020
 5GZ  plan-2  C15  0.020
 5GZ  plan-2  C16  0.020
 5GZ  plan-2  C17  0.020
 5GZ  plan-2  C18  0.020
 5GZ  plan-2  H15  0.020
 5GZ  plan-2  H16  0.020
 5GZ  plan-2  H17  0.020
 5GZ  plan-3  C11  0.020
 5GZ  plan-3  N12  0.020
 5GZ  plan-3  O13  0.020
 5GZ  plan-3  O14  0.020

