# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:16:44 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
#
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
 3G4  3G4  2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide  ligand  48  26  .  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_3G4
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
 3G4  CL7   CL  CL    0  -0.112   3.3947   2.8118  -1.8312
 3G4  C1    C   CR6   0  -0.104   2.1717   2.1586  -0.7888
 3G4  C2    C   CR16  0  -0.173   1.0098   2.8963  -0.6353
 3G4  C3    C   CR16  0  -0.282   0.0081   2.4280   0.1971
 3G4  C4    C   CR16  0  -0.190   0.1809   1.2358   0.8723
 3G4  C6    C   CR6   0   0.211   2.3917   0.9400  -0.1379
 3G4  C8    C   CH3   0  -0.720   3.6679   0.1831  -0.3583
 3G4  C5    C   CR6   0  -0.248   1.3575   0.5184   0.7057
 3G4  S9    S   S     0   1.366   1.5137  -0.9506   1.6999
 3G4  O11   O   OS    0  -0.649   2.8244  -0.9745   2.3277
 3G4  O12   O   OS    0  -0.626   0.3398  -1.0458   2.5473
 3G4  N10   N   NC1   0  -0.846   1.5485  -2.2094   0.6091
 3G4  C13   C   CR6   0   0.541   0.4179  -2.5829  -0.1177
 3G4  N14   N   N     0  -0.444  -0.4344  -1.6180  -0.3850
 3G4  C18   C   CR16  0  -0.387   0.2536  -3.8969  -0.5536
 3G4  C17   C   CR16  0  -0.136  -0.8745  -4.1715  -1.3029
 3G4  C16   C   CR16  0  -0.387  -1.7856  -3.1583  -1.5823
 3G4  C15   C   CR6   0   0.317  -1.5223  -1.8870  -1.0984
 3G4  C19   C   CH2   0  -0.674  -2.4124  -0.7156  -1.3770
 3G4  C20   C   C     0   0.581  -3.1175  -0.2485  -0.1129
 3G4  O22   O   O     0  -0.492  -3.2687  -1.0217   0.8226
 3G4  N21   N   NT    0  -0.449  -3.5993   1.0123  -0.0891
 3G4  C23   C   CH2   0  -0.340  -3.4580   1.9826  -1.1646
 3G4  C26   C   CH3   0  -0.653  -4.5573   1.8947  -2.2112
 3G4  C24   C   CH2   0  -0.317  -4.3855   1.4487   1.0574
 3G4  C25   C   CH3   0  -0.661  -3.5482   2.1443   2.1183
 3G4  H2    H   HCR6  0   0.291   0.8874   3.8315  -1.1642
 3G4  H3    H   HCR6  0   0.273  -0.9018   2.9990   0.3185
 3G4  H4    H   HCR6  0   0.285  -0.6032   0.8582   1.5111
 3G4  H8    H   HCH3  0   0.270   4.4597   0.5722   0.2836
 3G4  H8A   H   HCH3  0   0.255   3.5708  -0.8781  -0.1607
 3G4  H8B   H   HCH3  0   0.256   4.0016   0.2899  -1.3877
 3G4  HN10  H   HNC1  0   0.438   2.2145  -2.9326   0.8575
 3G4  H18   H   HCR6  0   0.281   0.9757  -4.6655  -0.3130
 3G4  H17   H   HCR6  0   0.276  -1.0478  -5.1762  -1.6652
 3G4  H16   H   HCR6  0   0.265  -2.6739  -3.3545  -2.1668
 3G4  H19   H   HCH2  0   0.282  -1.8084   0.0738  -1.8254
 3G4  H19A  H   HCH2  0   0.298  -3.1761  -0.9755  -2.1148
 3G4  H23   H   HCH2  0   0.262  -3.4684   2.9734  -0.7070
 3G4  H23A  H   HCH2  0   0.252  -2.4787   1.8949  -1.6333
 3G4  H26   H   HCH3  0   0.236  -4.4401   2.6938  -2.9432
 3G4  H26A  H   HCH3  0   0.232  -4.5307   0.9455  -2.7465
 3G4  H26B  H   HCH3  0   0.232  -5.5438   1.9990  -1.7583
 3G4  H24   H   HCH2  0   0.245  -5.1605   2.1249   0.6908
 3G4  H24A  H   HCH2  0   0.251  -4.8996   0.5916   1.4874
 3G4  H25   H   HCH3  0   0.230  -2.8044   1.4679   2.5397
 3G4  H25A  H   HCH3  0   0.224  -3.0303   3.0172   1.7156
 3G4  H25B  H   HCH3  0   0.238  -4.1841   2.4896   2.9340

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
 3G4  CL7  C1    single    1.735  0.020  1.735
 3G4  C1   C2    aromatic  1.385  0.020  1.385
 3G4  C1   C6    aromatic  1.399  0.020  1.399
 3G4  C2   C3    aromatic  1.384  0.020  1.384
 3G4  C3   C4    aromatic  1.381  0.020  1.381
 3G4  C4   C5    aromatic  1.388  0.020  1.388
 3G4  C6   C8    single    1.500  0.020  1.500
 3G4  C6   C5    aromatic  1.400  0.020  1.400
 3G4  C5   S9    single    1.781  0.020  1.781
 3G4  S9   O11   double    1.453  0.020  1.453
 3G4  S9   O12   double    1.451  0.020  1.451
 3G4  S9   N10   single    1.666  0.020  1.666
 3G4  N10  C13   single    1.395  0.020  1.395
 3G4  C13  N14   aromatic  1.315  0.020  1.315
 3G4  C13  C18   aromatic  1.394  0.020  1.394
 3G4  N14  C15   aromatic  1.328  0.020  1.328
 3G4  C18  C17   aromatic  1.382  0.020  1.382
 3G4  C17  C16   aromatic  1.391  0.020  1.391
 3G4  C16  C15   aromatic  1.385  0.020  1.385
 3G4  C15  C19   single    1.497  0.020  1.497
 3G4  C19  C20   single    1.521  0.020  1.521
 3G4  C20  O22   double    1.223  0.020  1.223
 3G4  C20  N21   single    1.350  0.020  1.350
 3G4  N21  C23   single    1.455  0.020  1.455
 3G4  N21  C24   single    1.457  0.020  1.457
 3G4  C23  C26   single    1.520  0.020  1.520
 3G4  C24  C25   single    1.520  0.020  1.520
 3G4  C2   H2    single    0.930  0.020  1.080
 3G4  C3   H3    single    0.930  0.020  1.080
 3G4  C4   H4    single    0.930  0.020  1.080
 3G4  C8   H8    single    0.970  0.020  1.090
 3G4  C8   H8A   single    0.970  0.020  1.090
 3G4  C8   H8B   single    0.970  0.020  1.090
 3G4  N10  HN10  single    0.890  0.020  1.040
 3G4  C18  H18   single    0.930  0.020  1.080
 3G4  C17  H17   single    0.930  0.020  1.080
 3G4  C16  H16   single    0.930  0.020  1.080
 3G4  C19  H19   single    0.970  0.020  1.090
 3G4  C19  H19A  single    0.970  0.020  1.090
 3G4  C23  H23   single    0.970  0.020  1.090
 3G4  C23  H23A  single    0.970  0.020  1.090
 3G4  C26  H26   single    0.970  0.020  1.090
 3G4  C26  H26A  single    0.970  0.020  1.090
 3G4  C26  H26B  single    0.970  0.020  1.090
 3G4  C24  H24   single    0.970  0.020  1.090
 3G4  C24  H24A  single    0.970  0.020  1.090
 3G4  C25  H25   single    0.970  0.020  1.090
 3G4  C25  H25A  single    0.970  0.020  1.090
 3G4  C25  H25B  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
 3G4  C6    C1   C2    122.98  3.000
 3G4  C6    C1   CL7   119.79  3.000
 3G4  C2    C1   CL7   117.23  3.000
 3G4  H2    C2   C3    120.33  3.000
 3G4  H2    C2   C1    120.09  3.000
 3G4  C3    C2   C1    119.58  3.000
 3G4  H3    C3   C4    120.42  3.000
 3G4  H3    C3   C2    119.87  3.000
 3G4  C4    C3   C2    119.71  3.000
 3G4  H4    C4   C5    120.39  3.000
 3G4  H4    C4   C3    120.03  3.000
 3G4  C5    C4   C3    119.58  3.000
 3G4  C5    C6   C8    124.41  3.000
 3G4  C5    C6   C1    115.26  3.000
 3G4  C8    C6   C1    120.33  3.000
 3G4  H8B   C8   H8A   107.23  3.000
 3G4  H8B   C8   H8    107.41  3.000
 3G4  H8A   C8   H8    107.88  3.000
 3G4  H8B   C8   C6    110.52  3.000
 3G4  H8A   C8   C6    113.02  3.000
 3G4  H8    C8   C6    110.55  3.000
 3G4  S9    C5   C6    121.35  3.000
 3G4  S9    C5   C4    115.70  3.000
 3G4  C6    C5   C4    122.88  3.000
 3G4  N10   S9   O12   110.47  3.000
 3G4  N10   S9   O11   104.57  3.000
 3G4  O12   S9   O11   118.44  3.000
 3G4  N10   S9   C5    105.05  3.000
 3G4  O12   S9   C5    108.02  3.000
 3G4  O11   S9   C5    109.50  3.000
 3G4  HN10  N10  C13   117.97  3.000
 3G4  HN10  N10  S9    113.09  3.000
 3G4  C13   N10  S9    121.77  3.000
 3G4  C18   C13  N14   123.49  3.000
 3G4  C18   C13  N10   120.71  3.000
 3G4  N14   C13  N10   115.77  3.000
 3G4  C15   N14  C13   119.43  3.000
 3G4  H18   C18  C17   121.63  3.000
 3G4  H18   C18  C13   121.43  3.000
 3G4  C17   C18  C13   116.94  3.000
 3G4  H17   C17  C16   120.28  3.000
 3G4  H17   C17  C18   119.80  3.000
 3G4  C16   C17  C18   119.93  3.000
 3G4  H16   C16  C15   120.75  3.000
 3G4  H16   C16  C17   120.97  3.000
 3G4  C15   C16  C17   118.28  3.000
 3G4  C19   C15  C16   122.68  3.000
 3G4  C19   C15  N14   115.36  3.000
 3G4  C16   C15  N14   121.94  3.000
 3G4  H19A  C19  H19   106.35  3.000
 3G4  H19A  C19  C20   108.07  3.000
 3G4  H19   C19  C20   112.10  3.000
 3G4  H19A  C19  C15   110.78  3.000
 3G4  H19   C19  C15   108.27  3.000
 3G4  C20   C19  C15   111.18  3.000
 3G4  N21   C20  O22   122.20  3.000
 3G4  N21   C20  C19   117.84  3.000
 3G4  O22   C20  C19   119.92  3.000
 3G4  C24   N21  C23   115.73  3.000
 3G4  C24   N21  C20   119.09  3.000
 3G4  C23   N21  C20   125.10  3.000
 3G4  H23A  C23  H23   105.20  3.000
 3G4  H23A  C23  C26   110.44  3.000
 3G4  H23   C23  C26   109.52  3.000
 3G4  H23A  C23  N21   110.58  3.000
 3G4  H23   C23  N21   107.13  3.000
 3G4  C26   C23  N21   113.58  3.000
 3G4  H26B  C26  H26A  108.01  3.000
 3G4  H26B  C26  H26   107.82  3.000
 3G4  H26A  C26  H26   107.81  3.000
 3G4  H26B  C26  C23   111.26  3.000
 3G4  H26A  C26  C23   111.76  3.000
 3G4  H26   C26  C23   110.01  3.000
 3G4  H24A  C24  H24   106.57  3.000
 3G4  H24A  C24  C25   110.17  3.000
 3G4  H24   C24  C25   109.99  3.000
 3G4  H24A  C24  N21   109.27  3.000
 3G4  H24   C24  N21   107.72  3.000
 3G4  C25   C24  N21   112.89  3.000
 3G4  H25B  C25  H25A  107.42  3.000
 3G4  H25B  C25  H25   107.77  3.000
 3G4  H25A  C25  H25   108.36  3.000
 3G4  H25B  C25  C24   110.23  3.000
 3G4  H25A  C25  C24   111.70  3.000
 3G4  H25   C25  C24   111.21  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
 3G4  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 3G4  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 3G4  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 3G4  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 3G4  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 3G4  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 3G4  CONST_07  C16   C15  N14  C13     0.00   0.0  0
 3G4  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 3G4  CONST_09  C17   C18  C13  N14     0.00   0.0  0
 3G4  CONST_10  C17   C16  C15  N14     0.00   0.0  0
 3G4  CONST_11  C15   N14  C13  C18     0.00   0.0  0
 3G4  CONST_12  C15   C16  C17  C18     0.00   0.0  0
 3G4  CONST_13  C3    C2   C1   CL7   180.00   0.0  0
 3G4  CONST_14  C5    C6   C1   CL7   180.00   0.0  0
 3G4  CONST_15  S9    C5   C6   C1    180.00   0.0  0
 3G4  CONST_16  C8    C6   C1   C2    180.00   0.0  0
 3G4  CONST_17  S9    C5   C4   C3    180.00   0.0  0
 3G4  CONST_18  C8    C6   C5   C4    180.00   0.0  0
 3G4  CONST_19  C15   N14  C13  N10   180.00   0.0  0
 3G4  CONST_20  C17   C18  C13  N10   180.00   0.0  0
 3G4  CONST_21  C19   C15  N14  C13   180.00   0.0  0
 3G4  CONST_22  C19   C15  C16  C17   180.00   0.0  0
 3G4  CONST_23  H3    C3   C2   C1    180.00   0.0  0
 3G4  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 3G4  CONST_25  H2    C2   C3   C4    180.00   0.0  0
 3G4  CONST_26  H17   C17  C18  C13   180.00   0.0  0
 3G4  CONST_27  H18   C18  C13  N14   180.00   0.0  0
 3G4  CONST_28  H16   C16  C15  N14   180.00   0.0  0
 3G4  CONST_31  HN10  N10  C13  N14   180.00   0.0  0
 3G4  CONST_32  C23   N21  C20  C19     0.00   0.0  0
 3G4  CONST_33  C24   N21  C20  C19   180.00   0.0  0
 3G4  CONST_34  C23   N21  C20  O22   180.00   0.0  0
 3G4  CONST_35  C24   N21  C20  O22     0.00   0.0  0
 3G4  Var_01    O11   S9   C5   C4   -132.72  30.0  2
 3G4  Var_02    C13   N10  S9   C5    -70.23  30.0  3
 3G4  Var_03    C20   C19  C15  N14   -70.33  30.0  2
 3G4  Var_04    H8    C8   C6   C1     82.89  30.0  2
 3G4  Var_05    O22   C20  C19  C15   -23.06  30.0  3
 3G4  Var_06    C26   C23  N21  C20    87.09  30.0  3
 3G4  Var_07    C25   C24  N21  C20    93.85  30.0  3
 3G4  Var_08    H26   C26  C23  N21   175.55  30.0  3
 3G4  Var_09    H25   C25  C24  N21   -62.95  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
 3G4  plan-1  CL7   0.020
 3G4  plan-1  C1    0.020
 3G4  plan-1  C2    0.020
 3G4  plan-1  C3    0.020
 3G4  plan-1  C4    0.020
 3G4  plan-1  C6    0.020
 3G4  plan-1  C8    0.020
 3G4  plan-1  C5    0.020
 3G4  plan-1  S9    0.020
 3G4  plan-1  H2    0.020
 3G4  plan-1  H3    0.020
 3G4  plan-1  H4    0.020
 3G4  plan-2  N10   0.020
 3G4  plan-2  C13   0.020
 3G4  plan-2  N14   0.020
 3G4  plan-2  C18   0.020
 3G4  plan-2  C17   0.020
 3G4  plan-2  C16   0.020
 3G4  plan-2  C15   0.020
 3G4  plan-2  C19   0.020
 3G4  plan-2  H18   0.020
 3G4  plan-2  H17   0.020
 3G4  plan-2  H16   0.020
 3G4  plan-3  C19   0.020
 3G4  plan-3  C20   0.020
 3G4  plan-3  O22   0.020
 3G4  plan-3  N21   0.020
 3G4  plan-3  C23   0.020
 3G4  plan-3  C24   0.020
 3G4  plan-4  S9    0.020
 3G4  plan-4  N10   0.020
 3G4  plan-4  C13   0.020
 3G4  plan-4  HN10  0.020

