# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:13:49 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)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
 R79  R79  6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-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_R79
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
 R79  C3A   C   C2     0  -0.525   1.7529  -1.4730  -12.6584
 R79  C2A   C   C1     0  -0.181   1.7463  -0.3072  -12.0231
 R79  C1A   C   CH2    0  -0.325   0.7263   0.0759  -10.9927
 R79  N1    N   NT    -1  -0.414   1.2889   0.2549   -9.6595
 R79  C1B   C   CH2    0  -0.250   0.2259   0.3280   -8.6713
 R79  C2B   C   CH2    0  -0.446   0.7098   0.2801   -7.2281
 R79  C3B   C   CH2    0  -0.414  -0.4570   0.1379   -6.2576
 R79  C4B   C   CH2    0  -0.425  -0.0276   0.1357   -4.7962
 R79  C5B   C   CH2    0  -0.456  -1.2099  -0.0298   -3.8480
 R79  C6B   C   CH2    0  -0.178  -0.7720  -0.0223   -2.3995
 R79  O     O   O2     0  -0.471  -1.9332  -0.1684   -1.5890
 R79  C6C   C   CR6    0   0.407  -1.8215  -0.1439   -0.2546
 R79  C7C   C   CR16   0  -0.392  -3.0143  -0.1649    0.4578
 R79  C7P   C   CR56   0  -0.179  -2.9465  -0.1498    1.8426
 R79  S1C   S   S2     0   0.365  -4.2338  -0.1233    2.9944
 R79  N2C   N   N      0  -0.541  -3.2151  -0.0885    4.3156
 R79  C3C   C   CR5    0   0.233  -1.9666  -0.1018    3.9581
 R79  C3P   C   CR56   0   0.102  -1.7268  -0.1243    2.5367
 R79  C4C   C   CR16   0  -0.318  -0.5411  -0.0806    1.7986
 R79  C5C   C   CR16   0  -0.375  -0.5861  -0.0912    0.4222
 R79  C1D   C   CR6    0   0.070  -0.9227  -0.0781    4.9953
 R79  C6D   C   CR16   0  -0.275  -1.0726   0.7340    6.1180
 R79  C5D   C   CR16   0  -0.216  -0.1099   0.7542    7.1138
 R79  C4D   C   CR6    0  -0.116   1.0112  -0.0543    6.9867
 R79  C3D   C   CR16   0  -0.215   1.1783  -0.8784    5.8842
 R79  C2D   C   CR16   0  -0.303   0.2088  -0.8843    4.8928
 R79  BR27  BR  BR     0  -0.036   2.3275  -0.0337    8.3373
 R79  C1E   C   CH3    0  -0.536   2.1653   1.4062   -9.5976
 R79  H3A1  H   H      0   0.238   2.4957  -1.7053  -13.4107
 R79  H3A2  H   H      0   0.235   1.0124  -2.2378  -12.4533
 R79  H2A   H   H      0   0.248   2.5049   0.4288  -12.2717
 R79  H1A1  H   HCH2   0   0.239  -0.0282  -0.7128  -10.9383
 R79  H1A2  H   HCH2   0   0.200   0.2025   0.9880  -11.3315
 R79  H1B1  H   HCH2   0   0.183  -0.4001   1.2286   -8.8099
 R79  H1B2  H   HCH2   0   0.224  -0.4362  -0.5280   -8.8340
 R79  H2B1  H   HCH2   0   0.217   1.3986  -0.5617   -7.1079
 R79  H2B2  H   HCH2   0   0.220   1.2713   1.1837   -6.9762
 R79  H3B1  H   HCH2   0   0.214  -1.1692   0.9538   -6.4212
 R79  H3B2  H   HCH2   0   0.214  -0.9986  -0.7880   -6.4768
 R79  H4B1  H   HCH2   0   0.219   0.6946  -0.6700   -4.6294
 R79  H4B2  H   HCH2   0   0.218   0.4955   1.0703   -4.5693
 R79  H5B1  H   HCH2   0   0.231  -1.9292   0.7771   -4.0145
 R79  H5B2  H   HCH2   0   0.231  -1.7248  -0.9697   -4.0662
 R79  H6B1  H   HCH2   0   0.226  -0.0691  -0.8417   -2.2115
 R79  H6B2  H   HCH2   0   0.227  -0.2623   0.9167   -2.1569
 R79  H7C   H   HCR6   0   0.279  -3.9615  -0.1831   -0.0659
 R79  H4C   H   HCR6   0   0.272   0.4188  -0.0263    2.2947
 R79  H5C   H   HCR6   0   0.289   0.3435  -0.0565   -0.1280
 R79  H6D   H   HCR6   0   0.269  -1.9449   1.3672    6.2124
 R79  H5D   H   HCR6   0   0.284  -0.2403   1.3973    7.9736
 R79  H3D   H   HCR6   0   0.285   2.0449  -1.5185    5.7901
 R79  H2D   H   HCR6   0   0.279   0.3342  -1.5503    4.0492
 R79  H1F1  H   HCH3   0   0.238   2.9684   1.3193  -10.3288
 R79  H1F2  H   HCH3   0   0.190   1.6412   2.3573   -9.7851
 R79  H1F3  H   HCH3   0   0.240   2.6392   1.4762   -8.6194

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
 R79  C3A  C2A   double    1.328  0.020  1.328
 R79  C3A  H3A1  single    0.930  0.020  1.080
 R79  C3A  H3A2  single    0.930  0.020  1.080
 R79  C2A  C1A   single    1.500  0.020  1.500
 R79  C2A  H2A   single    0.930  0.020  1.080
 R79  C1A  N1    single    1.458  0.020  1.458
 R79  C1A  H1A1  single    0.970  0.020  1.090
 R79  C1A  H1A2  single    0.970  0.020  1.090
 R79  N1   C1B   single    1.453  0.020  1.453
 R79  N1   C1E   single    1.448  0.020  1.448
 R79  C1B  C2B   single    1.523  0.020  1.523
 R79  C1B  H1B1  single    0.970  0.020  1.090
 R79  C1B  H1B2  single    0.970  0.020  1.090
 R79  C2B  C3B   single    1.524  0.020  1.524
 R79  C2B  H2B1  single    0.970  0.020  1.090
 R79  C2B  H2B2  single    0.970  0.020  1.090
 R79  C3B  C4B   single    1.523  0.020  1.523
 R79  C3B  H3B1  single    0.970  0.020  1.090
 R79  C3B  H3B2  single    0.970  0.020  1.090
 R79  C4B  C5B   single    1.525  0.020  1.525
 R79  C4B  H4B1  single    0.970  0.020  1.090
 R79  C4B  H4B2  single    0.970  0.020  1.090
 R79  C5B  C6B   single    1.513  0.020  1.513
 R79  C5B  H5B1  single    0.970  0.020  1.090
 R79  C5B  H5B2  single    0.970  0.020  1.090
 R79  C6B  O     single    1.424  0.020  1.424
 R79  C6B  H6B1  single    0.970  0.020  1.090
 R79  C6B  H6B2  single    0.970  0.020  1.090
 R79  O    C6C   single    1.339  0.020  1.339
 R79  C6C  C7C   aromatic  1.389  0.020  1.389
 R79  C6C  C5C   aromatic  1.410  0.020  1.410
 R79  C7C  C7P   aromatic  1.387  0.020  1.387
 R79  C7C  H7C   single    0.930  0.020  1.080
 R79  C7P  S1C   aromatic  1.728  0.020  1.728
 R79  C7P  C3P   aromatic  1.404  0.020  1.404
 R79  S1C  N2C   aromatic  1.669  0.020  1.669
 R79  N2C  C3C   aromatic  1.299  0.020  1.299
 R79  C3C  C3P   aromatic  1.442  0.020  1.442
 R79  C3C  C1D   single    1.472  0.020  1.472
 R79  C3P  C4C   aromatic  1.397  0.020  1.397
 R79  C4C  C5C   aromatic  1.377  0.020  1.377
 R79  C4C  H4C   single    0.930  0.020  1.080
 R79  C5C  H5C   single    0.930  0.020  1.080
 R79  C1D  C6D   aromatic  1.394  0.020  1.394
 R79  C1D  C2D   aromatic  1.393  0.020  1.393
 R79  C6D  C5D   aromatic  1.385  0.020  1.385
 R79  C6D  H6D   single    0.930  0.020  1.080
 R79  C5D  C4D   aromatic  1.388  0.020  1.388
 R79  C5D  H5D   single    0.930  0.020  1.080
 R79  C4D  C3D   aromatic  1.387  0.020  1.387
 R79  C4D  BR27  single    1.886  0.020  1.886
 R79  C3D  C2D   aromatic  1.387  0.020  1.387
 R79  C3D  H3D   single    0.930  0.020  1.080
 R79  C2D  H2D   single    0.930  0.020  1.080
 R79  C1E  H1F1  single    0.970  0.020  1.090
 R79  C1E  H1F2  single    0.970  0.020  1.090
 R79  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
 R79  H3A2  C3A  H3A1  116.67  3.000
 R79  H3A2  C3A  C2A   121.71  3.000
 R79  H3A1  C3A  C2A   121.63  3.000
 R79  H2A   C2A  C1A   117.35  3.000
 R79  H2A   C2A  C3A   118.83  3.000
 R79  C1A   C2A  C3A   123.81  3.000
 R79  H1A2  C1A  H1A1  106.48  3.000
 R79  H1A2  C1A  N1    111.22  3.000
 R79  H1A1  C1A  N1    108.03  3.000
 R79  H1A2  C1A  C2A   108.82  3.000
 R79  H1A1  C1A  C2A   108.63  3.000
 R79  N1    C1A  C2A   113.40  3.000
 R79  C1E   N1   C1B   111.94  3.000
 R79  C1E   N1   C1A   111.72  3.000
 R79  C1B   N1   C1A   110.23  3.000
 R79  H1B2  C1B  H1B1  106.03  3.000
 R79  H1B2  C1B  C2B   107.97  3.000
 R79  H1B1  C1B  C2B   108.93  3.000
 R79  H1B2  C1B  N1    107.58  3.000
 R79  H1B1  C1B  N1    111.71  3.000
 R79  C2B   C1B  N1    114.23  3.000
 R79  H2B2  C2B  H2B1  106.69  3.000
 R79  H2B2  C2B  C3B   108.88  3.000
 R79  H2B1  C2B  C3B   109.89  3.000
 R79  H2B2  C2B  C1B   110.82  3.000
 R79  H2B1  C2B  C1B   109.17  3.000
 R79  C3B   C2B  C1B   111.29  3.000
 R79  H3B2  C3B  H3B1  106.17  3.000
 R79  H3B2  C3B  C4B   109.29  3.000
 R79  H3B1  C3B  C4B   109.13  3.000
 R79  H3B2  C3B  C2B   109.27  3.000
 R79  H3B1  C3B  C2B   109.46  3.000
 R79  C4B   C3B  C2B   113.27  3.000
 R79  H4B2  C4B  H4B1  106.35  3.000
 R79  H4B2  C4B  C5B   109.53  3.000
 R79  H4B1  C4B  C5B   109.69  3.000
 R79  H4B2  C4B  C3B   109.41  3.000
 R79  H4B1  C4B  C3B   109.47  3.000
 R79  C5B   C4B  C3B   112.22  3.000
 R79  H5B2  C5B  H5B1  107.10  3.000
 R79  H5B2  C5B  C6B   109.36  3.000
 R79  H5B1  C5B  C6B   109.41  3.000
 R79  H5B2  C5B  C4B   109.53  3.000
 R79  H5B1  C5B  C4B   109.59  3.000
 R79  C6B   C5B  C4B   111.73  3.000
 R79  H6B2  C6B  H6B1  107.73  3.000
 R79  H6B2  C6B  O     109.96  3.000
 R79  H6B1  C6B  O     110.41  3.000
 R79  H6B2  C6B  C5B   110.54  3.000
 R79  H6B1  C6B  C5B   110.25  3.000
 R79  O     C6B  C5B   107.96  3.000
 R79  C6C   O    C6B   119.83  3.000
 R79  C5C   C6C  C7C   120.45  3.000
 R79  C5C   C6C  O     123.51  3.000
 R79  C7C   C6C  O     116.04  3.000
 R79  H7C   C7C  C7P   121.74  3.000
 R79  H7C   C7C  C6C   120.23  3.000
 R79  C7P   C7C  C6C   118.03  3.000
 R79  C3P   C7P  S1C   108.51  3.000
 R79  C3P   C7P  C7C   122.45  3.000
 R79  S1C   C7P  C7C   129.02  3.000
 R79  N2C   S1C  C7P    94.21  3.000
 R79  C3C   N2C  S1C   111.63  3.000
 R79  C1D   C3C  C3P   125.25  3.000
 R79  C1D   C3C  N2C   119.19  3.000
 R79  C3P   C3C  N2C   115.56  3.000
 R79  C4C   C3P  C3C   131.41  3.000
 R79  C4C   C3P  C7P   118.47  3.000
 R79  C3C   C3P  C7P   110.08  3.000
 R79  H4C   C4C  C5C   119.19  3.000
 R79  H4C   C4C  C3P   120.81  3.000
 R79  C5C   C4C  C3P   120.00  3.000
 R79  H5C   C5C  C4C   118.71  3.000
 R79  H5C   C5C  C6C   120.70  3.000
 R79  C4C   C5C  C6C   120.58  3.000
 R79  C2D   C1D  C6D   118.94  3.000
 R79  C2D   C1D  C3C   120.99  3.000
 R79  C6D   C1D  C3C   120.05  3.000
 R79  H6D   C6D  C5D   119.28  3.000
 R79  H6D   C6D  C1D   119.86  3.000
 R79  C5D   C6D  C1D   120.85  3.000
 R79  H5D   C5D  C4D   121.10  3.000
 R79  H5D   C5D  C6D   119.76  3.000
 R79  C4D   C5D  C6D   119.14  3.000
 R79  BR27  C4D  C3D   119.46  3.000
 R79  BR27  C4D  C5D   119.45  3.000
 R79  C3D   C4D  C5D   121.09  3.000
 R79  H3D   C3D  C2D   119.70  3.000
 R79  H3D   C3D  C4D   121.17  3.000
 R79  C2D   C3D  C4D   119.12  3.000
 R79  H2D   C2D  C3D   118.61  3.000
 R79  H2D   C2D  C1D   120.51  3.000
 R79  C3D   C2D  C1D   120.85  3.000
 R79  H1F3  C1E  H1F2  107.71  3.000
 R79  H1F3  C1E  H1F1  106.69  3.000
 R79  H1F2  C1E  H1F1  107.78  3.000
 R79  H1F3  C1E  N1    110.65  3.000
 R79  H1F2  C1E  N1    113.02  3.000
 R79  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
 R79  CONST_01  S1C   C7P  C7C  C6C   180.00   0.0  0
 R79  CONST_02  C3P   C7P  C7C  C6C     0.00   0.0  0
 R79  CONST_03  C3P   C4C  C5C  C6C     0.00   0.0  0
 R79  CONST_04  C4C   C5C  C6C  C7C     0.00   0.0  0
 R79  CONST_05  N2C   S1C  C7P  C7C   180.00   0.0  0
 R79  CONST_06  C3C   C3P  C7P  C7C   180.00   0.0  0
 R79  CONST_07  C4C   C3P  C7P  C7C     0.00   0.0  0
 R79  CONST_08  C5C   C6C  C7C  C7P     0.00   0.0  0
 R79  CONST_09  C3C   N2C  S1C  C7P     0.00   0.0  0
 R79  CONST_10  N2C   C3C  C3P  C7P     0.00   0.0  0
 R79  CONST_11  C1D   C3C  C3P  C7P   180.00   0.0  0
 R79  CONST_12  C5C   C4C  C3P  C7P     0.00   0.0  0
 R79  CONST_13  C3C   C3P  C7P  S1C     0.00   0.0  0
 R79  CONST_14  C4C   C3P  C7P  S1C   180.00   0.0  0
 R79  CONST_15  C3P   C3C  N2C  S1C     0.00   0.0  0
 R79  CONST_16  C1D   C3C  N2C  S1C   180.00   0.0  0
 R79  CONST_17  C3P   C7P  S1C  N2C     0.00   0.0  0
 R79  CONST_18  C4C   C3P  C3C  N2C   180.00   0.0  0
 R79  CONST_21  C5C   C4C  C3P  C3C   180.00   0.0  0
 R79  CONST_22  C5D   C6D  C1D  C3C   180.00   0.0  0
 R79  CONST_23  C3D   C2D  C1D  C3C   180.00   0.0  0
 R79  CONST_26  C1D   C3C  C3P  C4C     0.00   0.0  0
 R79  CONST_27  C4D   C5D  C6D  C1D     0.00   0.0  0
 R79  CONST_28  C4D   C3D  C2D  C1D     0.00   0.0  0
 R79  CONST_29  C3D   C2D  C1D  C6D     0.00   0.0  0
 R79  CONST_30  C3D   C4D  C5D  C6D     0.00   0.0  0
 R79  CONST_31  C2D   C1D  C6D  C5D     0.00   0.0  0
 R79  CONST_32  C2D   C3D  C4D  C5D     0.00   0.0  0
 R79  CONST_33  C7P   C7C  C6C  O     180.00   0.0  0
 R79  CONST_34  C4C   C5C  C6C  O     180.00   0.0  0
 R79  CONST_35  BR27  C4D  C5D  C6D   180.00   0.0  0
 R79  CONST_36  BR27  C4D  C3D  C2D   180.00   0.0  0
 R79  CONST_37  H4C   C4C  C5C  C6C   180.00   0.0  0
 R79  CONST_38  H5C   C5C  C6C  C7C   180.00   0.0  0
 R79  CONST_39  H7C   C7C  C7P  S1C     0.00   0.0  0
 R79  CONST_40  H6D   C6D  C1D  C3C     0.00   0.0  0
 R79  CONST_41  H2D   C2D  C1D  C3C     0.00   0.0  0
 R79  CONST_42  H5D   C5D  C6D  C1D   180.00   0.0  0
 R79  CONST_43  H3D   C3D  C2D  C1D   180.00   0.0  0
 R79  Var_01    C7C   C6C  O    C6B   174.07  30.0  2
 R79  Var_02    H6B1  C6B  O    C6C    61.80  30.0  1
 R79  Var_03    N1    C1A  C2A  C3A   115.00  30.0  3
 R79  Var_04    C3B   C2B  C1B  N1   -170.98  30.0  3
 R79  Var_05    C4B   C3B  C2B  C1B  -177.93  30.0  3
 R79  Var_06    C5B   C4B  C3B  C2B  -179.09  30.0  3
 R79  Var_07    C6B   C5B  C4B  C3B  -179.66  30.0  3
 R79  Var_08    O     C6B  C5B  C4B   179.46  30.0  3
 R79  Var_09    H3A1  C3A  C2A  C1A   178.79   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
 R79  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
 R79  plan-1  C3C   0.020
 R79  plan-1  C1D   0.020
 R79  plan-1  C6D   0.020
 R79  plan-1  C5D   0.020
 R79  plan-1  C4D   0.020
 R79  plan-1  C3D   0.020
 R79  plan-1  C2D   0.020
 R79  plan-1  BR27  0.020
 R79  plan-1  H6D   0.020
 R79  plan-1  H5D   0.020
 R79  plan-1  H3D   0.020
 R79  plan-1  H2D   0.020
 R79  plan-2  O     0.020
 R79  plan-2  C6C   0.020
 R79  plan-2  C7C   0.020
 R79  plan-2  C7P   0.020
 R79  plan-2  S1C   0.020
 R79  plan-2  N2C   0.020
 R79  plan-2  C3C   0.020
 R79  plan-2  C3P   0.020
 R79  plan-2  C4C   0.020
 R79  plan-2  C5C   0.020
 R79  plan-2  C1D   0.020
 R79  plan-2  H7C   0.020
 R79  plan-2  H4C   0.020
 R79  plan-2  H5C   0.020
 R79  plan-3  C3A   0.020
 R79  plan-3  C2A   0.020
 R79  plan-3  C1A   0.020
 R79  plan-3  H3A1  0.020
 R79  plan-3  H3A2  0.020
 R79  plan-3  H2A   0.020

