# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:24:45 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-(butylamino)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNCC(=O)NCCc1ccc(cc1)[S](N)(=O)=O
#
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
 TG4  TG4  2-(butylamino)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide  ligand  44  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TG4
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
 TG4  C01  C  C     0   0.527   2.8913   0.0868  -0.0899
 TG4  O02  O  O     0  -0.498   2.6923  -0.6511  -1.0455
 TG4  N03  N  NH1   0  -0.602   5.3089  -0.2211  -0.0888
 TG4  C04  C  CH2   0  -0.380   4.2455   0.7294   0.1410
 TG4  S05  S  S     0   1.361  -6.1412  -0.3419  -0.1074
 TG4  C06  C  CR16  0  -0.299  -2.3180   0.3324  -1.1688
 TG4  C07  C  CR6   0   0.139  -1.7360   0.7941   0.0084
 TG4  C08  C  CR16  0  -0.289  -2.5223   0.8716   1.1576
 TG4  C09  C  CR16  0  -0.218  -3.8577   0.5087   1.1354
 TG4  C10  C  CR6   0  -0.222  -4.4175   0.0643  -0.0563
 TG4  C11  C  CR16  0  -0.216  -3.6553  -0.0306  -1.2118
 TG4  C12  C  CH2   0  -0.525  -0.2833   1.1658   0.0591
 TG4  C13  C  CH2   0  -0.285   0.5557   0.0461   0.6855
 TG4  N14  N  NH1   0  -0.631   1.9463   0.4135   0.8054
 TG4  O15  O  OS    0  -0.658  -6.3682  -1.1988  -1.2588
 TG4  O16  O  OS    0  -0.659  -6.5390  -0.7805   1.2201
 TG4  N17  N  NC2   0  -0.879  -6.9675   1.0502  -0.3970
 TG4  C18  C  CH2   0  -0.252   6.6204   0.3986  -0.0475
 TG4  C19  C  CH2   0  -0.432   7.7302  -0.6325  -0.1720
 TG4  C20  C  CH2   0  -0.423   9.1176  -0.0020  -0.1523
 TG4  C21  C  CH3   0  -0.662  10.2344  -1.0347  -0.2093
 TG4  H1   H  HNH1  0   0.342   5.1740  -0.6485  -0.9974
 TG4  H3   H  HCH2  0   0.230   4.2911   1.6092  -0.5243
 TG4  H4   H  HCH2  0   0.244   4.3235   1.1156   1.1605
 TG4  H5   H  HCR6  0   0.265  -1.7202   0.2590  -2.0690
 TG4  H6   H  HCR6  0   0.266  -2.0875   1.2248   2.0846
 TG4  H7   H  HCR6  0   0.283  -4.4482   0.5743   2.0395
 TG4  H8   H  HCR6  0   0.283  -4.0869  -0.3831  -2.1385
 TG4  H9   H  HCH2  0   0.260   0.0889   1.3764  -0.9456
 TG4  H10  H  HCH2  0   0.259  -0.1564   2.0766   0.6495
 TG4  H11  H  HCH2  0   0.259   0.1750  -0.1921   1.6801
 TG4  H12  H  HCH2  0   0.257   0.4829  -0.8598   0.0855
 TG4  H13  H  HNH1  0   0.404   2.1928   1.0388   1.5557
 TG4  H14  H  HNC2  0   0.415  -6.8895   1.7342   0.3471
 TG4  H15  H  HNC2  0   0.417  -6.7641   1.4651  -1.2995
 TG4  H16  H  HCH2  0   0.190   6.7436   1.1708  -0.8247
 TG4  H17  H  HCH2  0   0.215   6.7222   0.9171   0.9113
 TG4  H18  H  HCH2  0   0.214   7.6393  -1.3543   0.6458
 TG4  H19  H  HCH2  0   0.213   7.6041  -1.2001  -1.1010
 TG4  H20  H  HCH2  0   0.214   9.2142   0.6905  -0.9940
 TG4  H21  H  HCH2  0   0.212   9.2260   0.6051   0.7520
 TG4  H22  H  HCH3  0   0.217  10.1857  -1.7125   0.6446
 TG4  H23  H  HCH3  0   0.217  10.1662  -1.6404  -1.1148
 TG4  H24  H  HCH3  0   0.227  11.2172  -0.5625  -0.2016

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
 TG4  C18  C19  single    1.520  0.020  1.520
 TG4  C18  N03  single    1.451  0.020  1.451
 TG4  C20  C19  single    1.524  0.020  1.524
 TG4  C20  C21  single    1.522  0.020  1.522
 TG4  C04  N03  single    1.445  0.020  1.445
 TG4  C04  C01  single    1.517  0.020  1.517
 TG4  N14  C01  single    1.342  0.020  1.342
 TG4  N14  C13  single    1.443  0.020  1.443
 TG4  C12  C13  single    1.533  0.020  1.533
 TG4  C12  C07  single    1.500  0.020  1.500
 TG4  C01  O02  double    1.224  0.020  1.224
 TG4  C07  C08  aromatic  1.395  0.020  1.395
 TG4  C07  C06  aromatic  1.392  0.020  1.392
 TG4  C08  C09  aromatic  1.384  0.020  1.384
 TG4  C06  C11  aromatic  1.386  0.020  1.386
 TG4  C09  C10  aromatic  1.390  0.020  1.390
 TG4  C11  C10  aromatic  1.387  0.020  1.387
 TG4  C10  S05  single    1.772  0.020  1.772
 TG4  N17  S05  single    1.645  0.020  1.645
 TG4  O16  S05  double    1.454  0.020  1.454
 TG4  S05  O15  double    1.453  0.020  1.453
 TG4  N03  H1   single    0.890  0.020  1.040
 TG4  C04  H3   single    0.970  0.020  1.090
 TG4  C04  H4   single    0.970  0.020  1.090
 TG4  C06  H5   single    0.930  0.020  1.080
 TG4  C08  H6   single    0.930  0.020  1.080
 TG4  C09  H7   single    0.930  0.020  1.080
 TG4  C11  H8   single    0.930  0.020  1.080
 TG4  C12  H9   single    0.970  0.020  1.090
 TG4  C12  H10  single    0.970  0.020  1.090
 TG4  C13  H11  single    0.970  0.020  1.090
 TG4  C13  H12  single    0.970  0.020  1.090
 TG4  N14  H13  single    0.860  0.020  1.020
 TG4  N17  H14  single    0.890  0.020  1.040
 TG4  N17  H15  single    0.890  0.020  1.040
 TG4  C18  H16  single    0.970  0.020  1.090
 TG4  C18  H17  single    0.970  0.020  1.090
 TG4  C19  H18  single    0.970  0.020  1.090
 TG4  C19  H19  single    0.970  0.020  1.090
 TG4  C20  H20  single    0.970  0.020  1.090
 TG4  C20  H21  single    0.970  0.020  1.090
 TG4  C21  H22  single    0.970  0.020  1.090
 TG4  C21  H23  single    0.970  0.020  1.090
 TG4  C21  H24  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
 TG4  N14  C01  C04  115.09  3.000
 TG4  N14  C01  O02  123.59  3.000
 TG4  C04  C01  O02  121.31  3.000
 TG4  H1   N03  C18  109.03  3.000
 TG4  H1   N03  C04  108.79  3.000
 TG4  C18  N03  C04  112.32  3.000
 TG4  H4   C04  H3   106.11  3.000
 TG4  H4   C04  N03  109.17  3.000
 TG4  H3   C04  N03  113.45  3.000
 TG4  H4   C04  C01  110.82  3.000
 TG4  H3   C04  C01  106.43  3.000
 TG4  N03  C04  C01  110.75  3.000
 TG4  N17  S05  O16  106.19  3.000
 TG4  O16  S05  O15  120.20  3.000
 TG4  N17  S05  O15  106.33  3.000
 TG4  O15  S05  C10  108.06  3.000
 TG4  O16  S05  C10  108.01  3.000
 TG4  N17  S05  C10  107.45  3.000
 TG4  H5   C06  C11  119.27  3.000
 TG4  H5   C06  C07  119.64  3.000
 TG4  C11  C06  C07  121.09  3.000
 TG4  C12  C07  C08  120.29  3.000
 TG4  C08  C07  C06  118.66  3.000
 TG4  C12  C07  C06  121.03  3.000
 TG4  H6   C08  C09  119.12  3.000
 TG4  H6   C08  C07  119.81  3.000
 TG4  C09  C08  C07  121.08  3.000
 TG4  H7   C09  C10  121.08  3.000
 TG4  H7   C09  C08  119.82  3.000
 TG4  C10  C09  C08  119.10  3.000
 TG4  C11  C10  C09  120.98  3.000
 TG4  C11  C10  S05  119.66  3.000
 TG4  C09  C10  S05  119.34  3.000
 TG4  H8   C11  C10  121.11  3.000
 TG4  H8   C11  C06  119.79  3.000
 TG4  C10  C11  C06  119.09  3.000
 TG4  H10  C12  H9   107.26  3.000
 TG4  H10  C12  C13  108.92  3.000
 TG4  H9   C12  C13  109.29  3.000
 TG4  H10  C12  C07  109.70  3.000
 TG4  H9   C12  C07  110.29  3.000
 TG4  C13  C12  C07  111.27  3.000
 TG4  H12  C13  H11  107.29  3.000
 TG4  H12  C13  N14  108.78  3.000
 TG4  H11  C13  N14  108.42  3.000
 TG4  H12  C13  C12  110.23  3.000
 TG4  H11  C13  C12  109.93  3.000
 TG4  N14  C13  C12  112.05  3.000
 TG4  H13  N14  C13  117.10  3.000
 TG4  H13  N14  C01  118.40  3.000
 TG4  C13  N14  C01  124.13  3.000
 TG4  H15  N17  H14  111.21  3.000
 TG4  H15  N17  S05  113.73  3.000
 TG4  H14  N17  S05  113.78  3.000
 TG4  H17  C18  H16  105.98  3.000
 TG4  H17  C18  C19  108.98  3.000
 TG4  H16  C18  C19  109.62  3.000
 TG4  H17  C18  N03  108.13  3.000
 TG4  H16  C18  N03  112.33  3.000
 TG4  C19  C18  N03  111.58  3.000
 TG4  H19  C19  H18  106.40  3.000
 TG4  H19  C19  C20  109.27  3.000
 TG4  H18  C19  C20  109.80  3.000
 TG4  H19  C19  C18  109.67  3.000
 TG4  H18  C19  C18  109.00  3.000
 TG4  C20  C19  C18  112.52  3.000
 TG4  H21  C20  H20  106.00  3.000
 TG4  H21  C20  C21  109.55  3.000
 TG4  H20  C20  C21  109.62  3.000
 TG4  H21  C20  C19  109.28  3.000
 TG4  H20  C20  C19  109.41  3.000
 TG4  C21  C20  C19  112.75  3.000
 TG4  H24  C21  H23  107.60  3.000
 TG4  H24  C21  H22  107.68  3.000
 TG4  H23  C21  H22  107.56  3.000
 TG4  H24  C21  C20  111.54  3.000
 TG4  H23  C21  C20  111.20  3.000
 TG4  H22  C21  C20  111.06  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
 TG4  CONST_01  C09  C08  C07  C06     0.00   0.0  0
 TG4  CONST_02  C09  C10  C11  C06     0.00   0.0  0
 TG4  CONST_03  C10  C09  C08  C07     0.00   0.0  0
 TG4  CONST_04  C10  C11  C06  C07     0.00   0.0  0
 TG4  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 TG4  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 TG4  CONST_07  C08  C09  C10  S05   180.00   0.0  0
 TG4  CONST_08  C06  C11  C10  S05   180.00   0.0  0
 TG4  CONST_09  C12  C07  C08  C09   180.00   0.0  0
 TG4  CONST_10  C12  C07  C06  C11   180.00   0.0  0
 TG4  CONST_11  H6   C08  C07  C06   180.00   0.0  0
 TG4  CONST_12  H7   C09  C08  C07   180.00   0.0  0
 TG4  CONST_13  H8   C11  C06  C07   180.00   0.0  0
 TG4  CONST_14  H5   C06  C07  C08   180.00   0.0  0
 TG4  CONST_15  C13  N14  C01  O02     0.00   0.0  0
 TG4  CONST_16  C13  N14  C01  C04   180.00   0.0  0
 TG4  CONST_17  H13  N14  C01  O02   180.00   0.0  0
 TG4  Var_01    C13  C12  C07  C06  -100.47  30.0  2
 TG4  Var_02    N17  S05  C10  C09    85.58  30.0  2
 TG4  Var_03    N14  C13  C12  C07  -177.03  30.0  3
 TG4  Var_04    H14  N17  S05  C10   -64.81  30.0  3
 TG4  Var_05    C18  N03  C04  C01   172.53  30.0  3
 TG4  Var_06    C12  C13  N14  C01   -95.98  30.0  3
 TG4  Var_07    N03  C04  C01  O02   -42.89  30.0  1
 TG4  Var_08    C20  C19  C18  N03   179.13  30.0  3
 TG4  Var_09    C19  C18  N03  C04   175.12  30.0  1
 TG4  Var_10    C21  C20  C19  C18   177.24  30.0  1
 TG4  Var_11    H22  C21  C20  C19   -60.30  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
 TG4  plan-1  S05  0.020
 TG4  plan-1  C06  0.020
 TG4  plan-1  C07  0.020
 TG4  plan-1  C08  0.020
 TG4  plan-1  C09  0.020
 TG4  plan-1  C10  0.020
 TG4  plan-1  C11  0.020
 TG4  plan-1  C12  0.020
 TG4  plan-1  H5   0.020
 TG4  plan-1  H6   0.020
 TG4  plan-1  H7   0.020
 TG4  plan-1  H8   0.020
 TG4  plan-2  C01  0.020
 TG4  plan-2  O02  0.020
 TG4  plan-2  C04  0.020
 TG4  plan-2  C13  0.020
 TG4  plan-2  N14  0.020
 TG4  plan-2  H13  0.020

