# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:52:03 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
#
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
 R46  R46  6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine  ligand  55  28  .  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_R46
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
 R46  C3A   C   C2     0  -0.524   2.5812  -1.1539  -12.5863
 R46  C2A   C   C1     0  -0.183   1.9372  -0.0900  -12.1215
 R46  C1A   C   CH2    0  -0.326   0.7967  -0.1646  -11.1510
 R46  N1    N   NT    -1  -0.412   1.1049   0.3952   -9.8401
 R46  C1B   C   CH2    0  -0.252   0.0378   0.0756   -8.9045
 R46  C2B   C   CH2    0  -0.445   0.3635   0.4029   -7.4538
 R46  C3B   C   CH2    0  -0.414  -0.6939  -0.1419   -6.5008
 R46  C4B   C   CH2    0  -0.425  -0.4062   0.2027   -5.0449
 R46  C5B   C   CH2    0  -0.456  -1.4527  -0.3552   -4.0876
 R46  C6B   C   CH2    0  -0.173  -1.1298   0.0045   -2.6530
 R46  O     O   O2     0  -0.471  -2.1388  -0.5412   -1.8134
 R46  C1C   C   CR6    0   0.390  -2.0440  -0.3726   -0.4861
 R46  C2C   C   CR16   0  -0.338  -3.0573  -0.9493    0.2868
 R46  C3C   C   CR16   0  -0.262  -3.0397  -0.8303    1.6603
 R46  N2D   N   N      0  -0.539  -3.1470   0.1903    4.3904
 R46  C3D   C   CR5    0   0.237  -2.0207  -0.0090    3.7727
 R46  C4C   C   CR6    0   0.042  -2.0107  -0.1425    2.3104
 R46  C5C   C   CR16   0  -0.294  -1.0135   0.4364    1.5326
 R46  C6C   C   CR16   0  -0.374  -1.0208   0.3288    0.1486
 R46  C3P   C   CR56   0   0.129  -0.8617  -0.1048    4.6314
 R46  C4D   C   CR16   0  -0.330   0.4795  -0.3740    4.3370
 R46  C5D   C   CR16   0  -0.222   1.4022  -0.4322    5.3572
 R46  S1D   S   S2     0   0.385  -2.9475   0.3015    6.0392
 R46  C6D   C   CR6    0  -0.117   0.9912  -0.2283    6.6826
 R46  C7D   C   CR16   0  -0.254  -0.3233   0.0147    7.0171
 R46  C7P   C   CR56   0  -0.199  -1.2410   0.0671    5.9692
 R46  BR28  BR  BR     0  -0.022   2.2848  -0.3056    8.0508
 R46  C1E   C   CH3    0  -0.538   1.3469   1.8216   -9.9160
 R46  H3A1  H   H      0   0.239   3.3889  -1.0618  -13.3009
 R46  H3A2  H   H      0   0.235   2.3230  -2.1592  -12.2735
 R46  H2A   H   H      0   0.248   2.2279   0.8935  -12.4772
 R46  H1A1  H   HCH2   0   0.239   0.5229  -1.2137  -11.0140
 R46  H1A2  H   HCH2   0   0.200  -0.0836   0.3327  -11.5972
 R46  H1B1  H   HCH2   0   0.184  -0.9083   0.5722   -9.1876
 R46  H1B2  H   HCH2   0   0.224  -0.1512  -1.0000   -8.9770
 R46  H2B1  H   HCH2   0   0.216   1.3399  -0.0230   -7.2023
 R46  H2B2  H   HCH2   0   0.220   0.4458   1.4837   -7.3072
 R46  H3B1  H   HCH2   0   0.215  -1.6765   0.2529   -6.7800
 R46  H3B2  H   HCH2   0   0.214  -0.7598  -1.2297   -6.6101
 R46  H4B1  H   HCH2   0   0.218   0.5814  -0.1828   -4.7708
 R46  H4B2  H   HCH2   0   0.218  -0.3507   1.2909   -4.9350
 R46  H5B1  H   HCH2   0   0.230  -2.4391   0.0379   -4.3508
 R46  H5B2  H   HCH2   0   0.230  -1.5024  -1.4433   -4.1898
 R46  H6B1  H   HCH2   0   0.224  -0.1493  -0.3969   -2.3728
 R46  H6B2  H   HCH2   0   0.223  -1.0882   1.0934   -2.5354
 R46  H7C   H   HCR6   0   0.267  -3.8553  -1.4930   -0.2029
 R46  H7P   H   HCR6   0   0.259  -3.8300  -1.2878    2.2410
 R46  H4C   H   HCR6   0   0.270  -0.2241   1.0139    1.9957
 R46  H5C   H   HCR6   0   0.285  -0.2266   0.8027   -0.4109
 R46  H6D   H   HCR6   0   0.277   0.8037  -0.5510    3.3206
 R46  H5D   H   HCR6   0   0.289   2.4386  -0.6398    5.1303
 R46  H3D   H   HCR6   0   0.298  -0.6370   0.1552    8.0425
 R46  H1F1  H   HCH3   0   0.239   2.1748   2.0371  -10.5911
 R46  H1F2  H   HCH3   0   0.190   0.4694   2.3874  -10.2697
 R46  H1F3  H   HCH3   0   0.241   1.6274   2.2174   -8.9413

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
 R46  C3A  C2A   double    1.328  0.020  1.328
 R46  C3A  H3A1  single    0.930  0.020  1.080
 R46  C3A  H3A2  single    0.930  0.020  1.080
 R46  C2A  C1A   single    1.499  0.020  1.499
 R46  C2A  H2A   single    0.930  0.020  1.080
 R46  C1A  N1    single    1.458  0.020  1.458
 R46  C1A  H1A1  single    0.970  0.020  1.090
 R46  C1A  H1A2  single    0.970  0.020  1.090
 R46  N1   C1B   single    1.455  0.020  1.455
 R46  N1   C1E   single    1.449  0.020  1.449
 R46  C1B  C2B   single    1.522  0.020  1.522
 R46  C1B  H1B1  single    0.970  0.020  1.090
 R46  C1B  H1B2  single    0.970  0.020  1.090
 R46  C2B  C3B   single    1.524  0.020  1.524
 R46  C2B  H2B1  single    0.970  0.020  1.090
 R46  C2B  H2B2  single    0.970  0.020  1.090
 R46  C3B  C4B   single    1.524  0.020  1.524
 R46  C3B  H3B1  single    0.970  0.020  1.090
 R46  C3B  H3B2  single    0.970  0.020  1.090
 R46  C4B  C5B   single    1.524  0.020  1.524
 R46  C4B  H4B1  single    0.970  0.020  1.090
 R46  C4B  H4B2  single    0.970  0.020  1.090
 R46  C5B  C6B   single    1.514  0.020  1.514
 R46  C5B  H5B1  single    0.970  0.020  1.090
 R46  C5B  H5B2  single    0.970  0.020  1.090
 R46  C6B  O     single    1.422  0.020  1.422
 R46  C6B  H6B1  single    0.970  0.020  1.090
 R46  C6B  H6B2  single    0.970  0.020  1.090
 R46  O    C1C   single    1.341  0.020  1.341
 R46  C1C  C2C   aromatic  1.399  0.020  1.399
 R46  C1C  C6C   aromatic  1.393  0.020  1.393
 R46  C2C  C3C   aromatic  1.379  0.020  1.379
 R46  C2C  H7C   single    0.930  0.020  1.080
 R46  C3C  C4C   aromatic  1.398  0.020  1.398
 R46  C3C  H7P   single    0.930  0.020  1.080
 R46  N2D  C3D   aromatic  1.300  0.020  1.300
 R46  N2D  S1D   aromatic  1.665  0.020  1.665
 R46  C3D  C4C   single    1.468  0.020  1.468
 R46  C3D  C3P   aromatic  1.446  0.020  1.446
 R46  C4C  C5C   aromatic  1.391  0.020  1.391
 R46  C5C  C6C   aromatic  1.388  0.020  1.388
 R46  C5C  H4C   single    0.930  0.020  1.080
 R46  C6C  H5C   single    0.930  0.020  1.080
 R46  C3P  C4D   aromatic  1.399  0.020  1.399
 R46  C3P  C7P   aromatic  1.401  0.020  1.401
 R46  C4D  C5D   aromatic  1.377  0.020  1.377
 R46  C4D  H6D   single    0.930  0.020  1.080
 R46  C5D  C6D   aromatic  1.403  0.020  1.403
 R46  C5D  H5D   single    0.930  0.020  1.080
 R46  S1D  C7P   aromatic  1.724  0.020  1.724
 R46  C6D  C7D   aromatic  1.378  0.020  1.378
 R46  C6D  BR28  single    1.885  0.020  1.885
 R46  C7D  C7P   aromatic  1.394  0.020  1.394
 R46  C7D  H3D   single    0.930  0.020  1.080
 R46  C1E  H1F1  single    0.970  0.020  1.090
 R46  C1E  H1F2  single    0.970  0.020  1.090
 R46  C1E  H1F3  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
 R46  H3A2  C3A  H3A1  116.56  3.000
 R46  H3A2  C3A  C2A   121.77  3.000
 R46  H3A1  C3A  C2A   121.66  3.000
 R46  H2A   C2A  C1A   117.45  3.000
 R46  H2A   C2A  C3A   118.78  3.000
 R46  C1A   C2A  C3A   123.76  3.000
 R46  H1A2  C1A  H1A1  106.44  3.000
 R46  H1A2  C1A  N1    111.00  3.000
 R46  H1A1  C1A  N1    107.98  3.000
 R46  H1A2  C1A  C2A   108.79  3.000
 R46  H1A1  C1A  C2A   108.63  3.000
 R46  N1    C1A  C2A   113.70  3.000
 R46  C1E   N1   C1B   111.87  3.000
 R46  C1E   N1   C1A   111.48  3.000
 R46  C1B   N1   C1A   109.80  3.000
 R46  H1B2  C1B  H1B1  106.07  3.000
 R46  H1B2  C1B  C2B   108.14  3.000
 R46  H1B1  C1B  C2B   109.30  3.000
 R46  H1B2  C1B  N1    107.46  3.000
 R46  H1B1  C1B  N1    111.37  3.000
 R46  C2B   C1B  N1    114.12  3.000
 R46  H2B2  C2B  H2B1  106.66  3.000
 R46  H2B2  C2B  C3B   108.75  3.000
 R46  H2B1  C2B  C3B   109.64  3.000
 R46  H2B2  C2B  C1B   110.87  3.000
 R46  H2B1  C2B  C1B   109.04  3.000
 R46  C3B   C2B  C1B   111.75  3.000
 R46  H3B2  C3B  H3B1  106.18  3.000
 R46  H3B2  C3B  C4B   109.35  3.000
 R46  H3B1  C3B  C4B   109.36  3.000
 R46  H3B2  C3B  C2B   109.53  3.000
 R46  H3B1  C3B  C2B   109.53  3.000
 R46  C4B   C3B  C2B   112.68  3.000
 R46  H4B2  C4B  H4B1  106.20  3.000
 R46  H4B2  C4B  C5B   109.60  3.000
 R46  H4B1  C4B  C5B   109.46  3.000
 R46  H4B2  C4B  C3B   109.28  3.000
 R46  H4B1  C4B  C3B   109.26  3.000
 R46  C5B   C4B  C3B   112.81  3.000
 R46  H5B2  C5B  H5B1  107.09  3.000
 R46  H5B2  C5B  C6B   109.54  3.000
 R46  H5B1  C5B  C6B   109.57  3.000
 R46  H5B2  C5B  C4B   109.67  3.000
 R46  H5B1  C5B  C4B   109.66  3.000
 R46  C6B   C5B  C4B   111.21  3.000
 R46  H6B2  C6B  H6B1  107.61  3.000
 R46  H6B2  C6B  O     110.18  3.000
 R46  H6B1  C6B  O     110.09  3.000
 R46  H6B2  C6B  C5B   110.23  3.000
 R46  H6B1  C6B  C5B   110.25  3.000
 R46  O     C6B  C5B   108.49  3.000
 R46  C1C   O    C6B   119.08  3.000
 R46  C6C   C1C  C2C   119.19  3.000
 R46  C6C   C1C  O     124.46  3.000
 R46  C2C   C1C  O     116.34  3.000
 R46  H7C   C2C  C3C   120.22  3.000
 R46  H7C   C2C  C1C   119.41  3.000
 R46  C3C   C2C  C1C   120.37  3.000
 R46  H7P   C3C  C4C   119.73  3.000
 R46  H7P   C3C  C2C   119.26  3.000
 R46  C4C   C3C  C2C   121.00  3.000
 R46  S1D   N2D  C3D   112.15  3.000
 R46  C3P   C3D  C4C   125.45  3.000
 R46  C3P   C3D  N2D   115.00  3.000
 R46  C4C   C3D  N2D   119.54  3.000
 R46  C5C   C4C  C3D   121.60  3.000
 R46  C5C   C4C  C3C   118.19  3.000
 R46  C3D   C4C  C3C   120.18  3.000
 R46  H4C   C5C  C6C   118.15  3.000
 R46  H4C   C5C  C4C   120.38  3.000
 R46  C6C   C5C  C4C   121.44  3.000
 R46  H5C   C6C  C5C   118.57  3.000
 R46  H5C   C6C  C1C   121.63  3.000
 R46  C5C   C6C  C1C   119.80  3.000
 R46  C7P   C3P  C4D   118.94  3.000
 R46  C7P   C3P  C3D   110.00  3.000
 R46  C4D   C3P  C3D   131.02  3.000
 R46  H6D   C4D  C5D   119.25  3.000
 R46  H6D   C4D  C3P   121.10  3.000
 R46  C5D   C4D  C3P   119.64  3.000
 R46  H5D   C5D  C6D   120.47  3.000
 R46  H5D   C5D  C4D   119.68  3.000
 R46  C6D   C5D  C4D   119.85  3.000
 R46  C7P   S1D  N2D    93.98  3.000
 R46  BR28  C6D  C7D   119.07  3.000
 R46  BR28  C6D  C5D   118.62  3.000
 R46  C7D   C6D  C5D   122.31  3.000
 R46  H3D   C7D  C7P   121.13  3.000
 R46  H3D   C7D  C6D   121.99  3.000
 R46  C7P   C7D  C6D   116.88  3.000
 R46  C7D   C7P  S1D   128.78  3.000
 R46  C7D   C7P  C3P   122.35  3.000
 R46  S1D   C7P  C3P   108.87  3.000
 R46  H1F3  C1E  H1F2  107.80  3.000
 R46  H1F3  C1E  H1F1  106.68  3.000
 R46  H1F2  C1E  H1F1  107.73  3.000
 R46  H1F3  C1E  N1    110.73  3.000
 R46  H1F2  C1E  N1    112.90  3.000
 R46  H1F1  C1E  N1    110.73  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
 R46  CONST_01  C4C   C3C  C2C  C1C     0.00   0.0  0
 R46  CONST_02  C4C   C5C  C6C  C1C     0.00   0.0  0
 R46  CONST_03  C5C   C6C  C1C  C2C     0.00   0.0  0
 R46  CONST_04  C3D   C4C  C3C  C2C   180.00   0.0  0
 R46  CONST_05  C5C   C4C  C3C  C2C     0.00   0.0  0
 R46  CONST_06  C6C   C1C  C2C  C3C     0.00   0.0  0
 R46  CONST_09  C6C   C5C  C4C  C3C     0.00   0.0  0
 R46  CONST_11  C4D   C3P  C3D  N2D   180.00   0.0  0
 R46  CONST_12  C7P   C3P  C3D  N2D     0.00   0.0  0
 R46  CONST_13  C3P   C7P  S1D  N2D     0.00   0.0  0
 R46  CONST_14  C7D   C7P  S1D  N2D   180.00   0.0  0
 R46  CONST_15  C7P   S1D  N2D  C3D     0.00   0.0  0
 R46  CONST_16  C6C   C5C  C4C  C3D   180.00   0.0  0
 R46  CONST_17  C5D   C4D  C3P  C3D   180.00   0.0  0
 R46  CONST_18  S1D   C7P  C3P  C3D     0.00   0.0  0
 R46  CONST_19  C7D   C7P  C3P  C3D   180.00   0.0  0
 R46  CONST_20  S1D   N2D  C3D  C4C   180.00   0.0  0
 R46  CONST_21  C4D   C3P  C3D  C4C     0.00   0.0  0
 R46  CONST_22  C7P   C3P  C3D  C4C   180.00   0.0  0
 R46  CONST_24  S1D   N2D  C3D  C3P     0.00   0.0  0
 R46  CONST_25  C6D   C5D  C4D  C3P     0.00   0.0  0
 R46  CONST_26  C6D   C7D  C7P  C3P     0.00   0.0  0
 R46  CONST_27  S1D   C7P  C3P  C4D   180.00   0.0  0
 R46  CONST_28  C7D   C7P  C3P  C4D     0.00   0.0  0
 R46  CONST_29  C7D   C6D  C5D  C4D     0.00   0.0  0
 R46  CONST_30  C7P   C3P  C4D  C5D     0.00   0.0  0
 R46  CONST_31  C7P   C7D  C6D  C5D     0.00   0.0  0
 R46  CONST_32  C6D   C7D  C7P  S1D   180.00   0.0  0
 R46  CONST_33  C3C   C2C  C1C  O     180.00   0.0  0
 R46  CONST_34  C5C   C6C  C1C  O     180.00   0.0  0
 R46  CONST_35  BR28  C6D  C5D  C4D   180.00   0.0  0
 R46  CONST_36  BR28  C6D  C7D  C7P   180.00   0.0  0
 R46  CONST_37  H7P   C3C  C2C  C1C   180.00   0.0  0
 R46  CONST_38  H4C   C5C  C6C  C1C   180.00   0.0  0
 R46  CONST_39  H5C   C6C  C1C  C2C   180.00   0.0  0
 R46  CONST_40  H6D   C4D  C3P  C3D     0.00   0.0  0
 R46  CONST_41  H7C   C2C  C3C  C4C   180.00   0.0  0
 R46  CONST_42  H5D   C5D  C4D  C3P   180.00   0.0  0
 R46  CONST_43  H3D   C7D  C7P  C3P   180.00   0.0  0
 R46  Var_01    C2C   C1C  O    C6B  -179.11  30.0  2
 R46  Var_02    H6B1  C6B  O    C1C    57.82  30.0  1
 R46  Var_03    N1    C1A  C2A  C3A   112.92  30.0  3
 R46  Var_04    C3B   C2B  C1B  N1   -171.38  30.0  3
 R46  Var_05    C4B   C3B  C2B  C1B  -178.62  30.0  3
 R46  Var_06    C5B   C4B  C3B  C2B  -179.30  30.0  3
 R46  Var_07    C6B   C5B  C4B  C3B   179.83  30.0  3
 R46  Var_08    O     C6B  C5B  C4B   179.96  30.0  3
 R46  Var_09    H3A1  C3A  C2A  C1A   178.85   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R46  chir_01  N1  C1A  C1B  C1E  positiv

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
 R46  plan-1  O     0.020
 R46  plan-1  C1C   0.020
 R46  plan-1  C2C   0.020
 R46  plan-1  C3C   0.020
 R46  plan-1  C3D   0.020
 R46  plan-1  C4C   0.020
 R46  plan-1  C5C   0.020
 R46  plan-1  C6C   0.020
 R46  plan-1  H7C   0.020
 R46  plan-1  H7P   0.020
 R46  plan-1  H4C   0.020
 R46  plan-1  H5C   0.020
 R46  plan-2  N2D   0.020
 R46  plan-2  C3D   0.020
 R46  plan-2  C4C   0.020
 R46  plan-2  C3P   0.020
 R46  plan-2  C4D   0.020
 R46  plan-2  C5D   0.020
 R46  plan-2  S1D   0.020
 R46  plan-2  C6D   0.020
 R46  plan-2  C7D   0.020
 R46  plan-2  C7P   0.020
 R46  plan-2  BR28  0.020
 R46  plan-2  H6D   0.020
 R46  plan-2  H5D   0.020
 R46  plan-2  H3D   0.020
 R46  plan-3  C3A   0.020
 R46  plan-3  C2A   0.020
 R46  plan-3  C1A   0.020
 R46  plan-3  H3A1  0.020
 R46  plan-3  H3A2  0.020
 R46  plan-3  H2A   0.020

