# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:32:56 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1
#
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
 R17  R17  (2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine  ligand  48  26  .  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_R17
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
 R17  C3A   C   C2     0  -0.527   0.3034   1.3840  -11.2938
 R17  C2A   C   C1     0  -0.178  -0.0554   0.9074  -10.1082
 R17  C1A   C   CH2    0  -0.322   0.6042  -0.2461   -9.4191
 R17  N1    N   NT    -1  -0.413   0.9602   0.0723   -8.0459
 R17  C1B   C   CH2    0  -0.325   1.3142  -1.1375   -7.3148
 R17  C2B   C   C1     0  -0.219   1.4648  -0.9090   -5.8410
 R17  C3B   C   C1     0  -0.237   0.5927  -1.3518   -4.9426
 R17  C4B   C   CH2    0  -0.242   0.7571  -1.1801   -3.4707
 R17  O5B   O   O2     0  -0.476  -0.3920  -0.4911   -2.9945
 R17  C6C   C   CR6    0   0.388  -0.5634  -0.3260   -1.6681
 R17  C7C   C   CR16   0  -0.447  -1.7620   0.2732   -1.2882
 R17  C7P   C   CR56   0   0.388  -1.9583   0.4604    0.0640
 R17  O1C   O   O      0  -0.436  -3.0560   1.0062    0.6300
 R17  C2C   C   CR15   0  -0.034  -2.8580   0.9820    1.9726
 R17  C3C   C   CR5    0   0.013  -1.6645   0.4405    2.3078
 R17  C3P   C   CR56   0   0.024  -1.0425   0.0879    1.0500
 R17  C4C   C   CR16   0  -0.363   0.1440  -0.5177    0.6475
 R17  C5C   C   CR16   0  -0.384   0.3800  -0.7172   -0.7032
 R17  C1D   C   CR6    0   0.068  -1.1456   0.2626    3.6625
 R17  C2D   C   CR16   0  -0.313  -2.0069  -0.0256    4.7228
 R17  C3D   C   CR16   0  -0.211  -1.5313  -0.1746    6.0153
 R17  C4D   C   CR6    0  -0.126  -0.1706  -0.0478    6.2551
 R17  C5D   C   CR16   0  -0.211   0.7104   0.2307    5.2212
 R17  C6D   C   CR16   0  -0.327   0.2172   0.3866    3.9348
 R17  BR25  BR  BR     0  -0.045   0.4897  -0.2634    8.0103
 R17  C1E   C   CH3    0  -0.529   2.0081   1.0702   -7.9894
 R17  H3A1  H   H      0   0.238  -0.2317   2.1982  -11.7647
 R17  H3A2  H   H      0   0.235   1.1443   0.9743  -11.8418
 R17  H2A   H   H      0   0.243  -0.8997   1.3463   -9.5836
 R17  H1A1  H   HCH2   0   0.204   1.4693  -0.5934  -10.0096
 R17  H1A2  H   HCH2   0   0.246  -0.1070  -1.0783   -9.3905
 R17  H1B1  H   HCH2   0   0.245   0.5211  -1.8714   -7.4759
 R17  H1B2  H   HCH2   0   0.206   2.2451  -1.5855   -7.7050
 R17  H2B   H   H      0   0.254   2.3452  -0.3710   -5.4995
 R17  H3B   H   H      0   0.254  -0.2885  -1.8999   -5.2666
 R17  H4B1  H   HCH2   0   0.237   0.8350  -2.1612   -2.9865
 R17  H4B2  H   HCH2   0   0.238   1.6711  -0.6211   -3.2421
 R17  H7C   H   HCR6   0   0.278  -2.4984   0.5684   -2.0246
 R17  H2C   H   HCR5   0   0.296  -3.6468   1.4056    2.5748
 R17  H4C   H   HCR6   0   0.259   0.8853  -0.8396    1.3671
 R17  H5C   H   HCR6   0   0.283   1.3113  -1.1796   -0.9985
 R17  H2D   H   HCR6   0   0.264  -3.0667  -0.1522    4.5417
 R17  H3D   H   HCR6   0   0.282  -2.2221  -0.3977    6.8173
 R17  H5D   H   HCR6   0   0.282   1.7718   0.3336    5.4022
 R17  H6D   H   HCR6   0   0.265   0.9130   0.6287    3.1420
 R17  H1E1  H   HCH3   0   0.238   2.1979   1.3724   -6.9597
 R17  H1E2  H   HCH3   0   0.193   2.9593   0.7210   -8.4219
 R17  H1E3  H   HCH3   0   0.241   1.7044   1.9639   -8.5342

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
 R17  C3A  C2A   double    1.327  0.020  1.327
 R17  C3A  H3A1  single    0.930  0.020  1.080
 R17  C3A  H3A2  single    0.930  0.020  1.080
 R17  C2A  C1A   single    1.497  0.020  1.497
 R17  C2A  H2A   single    0.930  0.020  1.080
 R17  C1A  N1    single    1.454  0.020  1.454
 R17  C1A  H1A1  single    0.970  0.020  1.090
 R17  C1A  H1A2  single    0.970  0.020  1.090
 R17  N1   C1B   single    1.457  0.020  1.457
 R17  N1   C1E   single    1.448  0.020  1.448
 R17  C1B  C2B   single    1.499  0.020  1.499
 R17  C1B  H1B1  single    0.970  0.020  1.090
 R17  C1B  H1B2  single    0.970  0.020  1.090
 R17  C2B  C3B   double    1.328  0.020  1.328
 R17  C2B  H2B   single    0.930  0.020  1.080
 R17  C3B  C4B   single    1.491  0.020  1.491
 R17  C3B  H3B   single    0.930  0.020  1.080
 R17  C4B  O5B   single    1.422  0.020  1.422
 R17  C4B  H4B1  single    0.970  0.020  1.090
 R17  C4B  H4B2  single    0.970  0.020  1.090
 R17  O5B  C6C   single    1.348  0.020  1.348
 R17  C6C  C7C   aromatic  1.393  0.020  1.393
 R17  C6C  C5C   aromatic  1.405  0.020  1.405
 R17  C7C  C7P   aromatic  1.379  0.020  1.379
 R17  C7C  H7C   single    0.930  0.020  1.080
 R17  C7P  O1C   aromatic  1.350  0.020  1.350
 R17  C7P  C3P   aromatic  1.396  0.020  1.396
 R17  O1C  C2C   aromatic  1.357  0.020  1.357
 R17  C2C  C3C   aromatic  1.353  0.020  1.353
 R17  C2C  H2C   single    0.930  0.020  1.080
 R17  C3C  C3P   aromatic  1.447  0.020  1.447
 R17  C3C  C1D   single    1.462  0.020  1.462
 R17  C3P  C4C   aromatic  1.392  0.020  1.392
 R17  C4C  C5C   aromatic  1.386  0.020  1.386
 R17  C4C  H4C   single    0.930  0.020  1.080
 R17  C5C  H5C   single    0.930  0.020  1.080
 R17  C1D  C2D   aromatic  1.396  0.020  1.396
 R17  C1D  C6D   aromatic  1.395  0.020  1.395
 R17  C2D  C3D   aromatic  1.385  0.020  1.385
 R17  C2D  H2D   single    0.930  0.020  1.080
 R17  C3D  C4D   aromatic  1.388  0.020  1.388
 R17  C3D  H3D   single    0.930  0.020  1.080
 R17  C4D  C5D   aromatic  1.387  0.020  1.387
 R17  C4D  BR25  single    1.888  0.020  1.888
 R17  C5D  C6D   aromatic  1.387  0.020  1.387
 R17  C5D  H5D   single    0.930  0.020  1.080
 R17  C6D  H6D   single    0.930  0.020  1.080
 R17  C1E  H1E1  single    0.970  0.020  1.090
 R17  C1E  H1E2  single    0.970  0.020  1.090
 R17  C1E  H1E3  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
 R17  H3A2  C3A  H3A1  116.61  3.000
 R17  H3A2  C3A  C2A   121.71  3.000
 R17  H3A1  C3A  C2A   121.68  3.000
 R17  H2A   C2A  C1A   115.55  3.000
 R17  H2A   C2A  C3A   119.76  3.000
 R17  C1A   C2A  C3A   124.67  3.000
 R17  H1A2  C1A  H1A1  106.49  3.000
 R17  H1A2  C1A  N1    107.51  3.000
 R17  H1A1  C1A  N1    112.49  3.000
 R17  H1A2  C1A  C2A   108.15  3.000
 R17  H1A1  C1A  C2A   109.97  3.000
 R17  N1    C1A  C2A   111.96  3.000
 R17  C1E   N1   C1B   112.13  3.000
 R17  C1E   N1   C1A   111.40  3.000
 R17  C1B   N1   C1A   110.58  3.000
 R17  H1B2  C1B  H1B1  106.70  3.000
 R17  H1B2  C1B  C2B   108.93  3.000
 R17  H1B1  C1B  C2B   108.68  3.000
 R17  H1B2  C1B  N1    111.37  3.000
 R17  H1B1  C1B  N1    107.90  3.000
 R17  C2B   C1B  N1    113.03  3.000
 R17  H2B   C2B  C3B   118.98  3.000
 R17  H2B   C2B  C1B   117.76  3.000
 R17  C3B   C2B  C1B   123.25  3.000
 R17  H3B   C3B  C4B   116.21  3.000
 R17  H3B   C3B  C2B   119.92  3.000
 R17  C4B   C3B  C2B   123.85  3.000
 R17  H4B2  C4B  H4B1  107.76  3.000
 R17  H4B2  C4B  O5B   110.92  3.000
 R17  H4B1  C4B  O5B   110.06  3.000
 R17  H4B2  C4B  C3B   110.90  3.000
 R17  H4B1  C4B  C3B   109.92  3.000
 R17  O5B   C4B  C3B   107.30  3.000
 R17  C6C   O5B  C4B   119.46  3.000
 R17  C5C   C6C  C7C   120.68  3.000
 R17  C5C   C6C  O5B   123.81  3.000
 R17  C7C   C6C  O5B   115.51  3.000
 R17  H7C   C7C  C7P   122.22  3.000
 R17  H7C   C7C  C6C   121.14  3.000
 R17  C7P   C7C  C6C   116.64  3.000
 R17  C3P   C7P  O1C   110.18  3.000
 R17  C3P   C7P  C7C   124.25  3.000
 R17  O1C   C7P  C7C   125.56  3.000
 R17  C2C   O1C  C7P   106.78  3.000
 R17  H2C   C2C  C3C   131.59  3.000
 R17  H2C   C2C  O1C   116.00  3.000
 R17  C3C   C2C  O1C   112.39  3.000
 R17  C1D   C3C  C3P   128.57  3.000
 R17  C1D   C3C  C2C   126.27  3.000
 R17  C3P   C3C  C2C   105.16  3.000
 R17  C4C   C3P  C3C   136.39  3.000
 R17  C4C   C3P  C7P   118.10  3.000
 R17  C3C   C3P  C7P   105.48  3.000
 R17  H4C   C4C  C5C   119.26  3.000
 R17  H4C   C4C  C3P   121.41  3.000
 R17  C5C   C4C  C3P   119.33  3.000
 R17  H5C   C5C  C4C   118.34  3.000
 R17  H5C   C5C  C6C   120.67  3.000
 R17  C4C   C5C  C6C   121.00  3.000
 R17  C6D   C1D  C2D   118.21  3.000
 R17  C6D   C1D  C3C   121.12  3.000
 R17  C2D   C1D  C3C   120.67  3.000
 R17  H2D   C2D  C3D   118.66  3.000
 R17  H2D   C2D  C1D   120.07  3.000
 R17  C3D   C2D  C1D   121.27  3.000
 R17  H3D   C3D  C4D   121.13  3.000
 R17  H3D   C3D  C2D   119.65  3.000
 R17  C4D   C3D  C2D   119.21  3.000
 R17  BR25  C4D  C5D   119.61  3.000
 R17  BR25  C4D  C3D   119.56  3.000
 R17  C5D   C4D  C3D   120.83  3.000
 R17  H5D   C5D  C6D   119.58  3.000
 R17  H5D   C5D  C4D   121.18  3.000
 R17  C6D   C5D  C4D   119.24  3.000
 R17  H6D   C6D  C5D   118.43  3.000
 R17  H6D   C6D  C1D   120.33  3.000
 R17  C5D   C6D  C1D   121.23  3.000
 R17  H1E3  C1E  H1E2  107.72  3.000
 R17  H1E3  C1E  H1E1  107.07  3.000
 R17  H1E2  C1E  H1E1  107.96  3.000
 R17  H1E3  C1E  N1    110.11  3.000
 R17  H1E2  C1E  N1    113.02  3.000
 R17  H1E1  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
 R17  CONST_01  O1C   C7P  C7C  C6C   180.00   0.0  0
 R17  CONST_02  C3P   C7P  C7C  C6C     0.00   0.0  0
 R17  CONST_03  C3P   C4C  C5C  C6C     0.00   0.0  0
 R17  CONST_04  C4C   C5C  C6C  C7C     0.00   0.0  0
 R17  CONST_05  C2C   O1C  C7P  C7C   180.00   0.0  0
 R17  CONST_06  C3C   C3P  C7P  C7C   180.00   0.0  0
 R17  CONST_07  C4C   C3P  C7P  C7C     0.00   0.0  0
 R17  CONST_08  C5C   C6C  C7C  C7P     0.00   0.0  0
 R17  CONST_09  C3C   C2C  O1C  C7P     0.00   0.0  0
 R17  CONST_10  C2C   C3C  C3P  C7P     0.00   0.0  0
 R17  CONST_11  C1D   C3C  C3P  C7P   180.00   0.0  0
 R17  CONST_12  C5C   C4C  C3P  C7P     0.00   0.0  0
 R17  CONST_13  C3C   C3P  C7P  O1C     0.00   0.0  0
 R17  CONST_14  C4C   C3P  C7P  O1C   180.00   0.0  0
 R17  CONST_15  C3P   C3C  C2C  O1C     0.00   0.0  0
 R17  CONST_16  C1D   C3C  C2C  O1C   180.00   0.0  0
 R17  CONST_17  C3P   C7P  O1C  C2C     0.00   0.0  0
 R17  CONST_18  C4C   C3P  C3C  C2C   180.00   0.0  0
 R17  CONST_21  C5C   C4C  C3P  C3C   180.00   0.0  0
 R17  CONST_22  C3D   C2D  C1D  C3C   180.00   0.0  0
 R17  CONST_23  C5D   C6D  C1D  C3C   180.00   0.0  0
 R17  CONST_26  C1D   C3C  C3P  C4C     0.00   0.0  0
 R17  CONST_27  C4D   C3D  C2D  C1D     0.00   0.0  0
 R17  CONST_28  C4D   C5D  C6D  C1D     0.00   0.0  0
 R17  CONST_29  C5D   C6D  C1D  C2D     0.00   0.0  0
 R17  CONST_30  C5D   C4D  C3D  C2D     0.00   0.0  0
 R17  CONST_31  C6D   C1D  C2D  C3D     0.00   0.0  0
 R17  CONST_32  C6D   C5D  C4D  C3D     0.00   0.0  0
 R17  CONST_33  C7P   C7C  C6C  O5B   180.00   0.0  0
 R17  CONST_34  C4C   C5C  C6C  O5B   180.00   0.0  0
 R17  CONST_35  BR25  C4D  C3D  C2D   180.00   0.0  0
 R17  CONST_36  BR25  C4D  C5D  C6D   180.00   0.0  0
 R17  CONST_37  H4C   C4C  C5C  C6C   180.00   0.0  0
 R17  CONST_38  H5C   C5C  C6C  C7C   180.00   0.0  0
 R17  CONST_39  H2C   C2C  O1C  C7P   180.00   0.0  0
 R17  CONST_40  H7C   C7C  C7P  O1C     0.00   0.0  0
 R17  CONST_41  H2D   C2D  C1D  C3C     0.00   0.0  0
 R17  CONST_42  H6D   C6D  C1D  C3C     0.00   0.0  0
 R17  CONST_43  H3D   C3D  C2D  C1D   180.00   0.0  0
 R17  CONST_44  H5D   C5D  C6D  C1D   180.00   0.0  0
 R17  Var_01    C7C   C6C  O5B  C4B  -175.51  30.0  2
 R17  Var_02    H4B1  C4B  O5B  C6C    53.67  30.0  2
 R17  Var_03    C4B   C3B  C2B  C1B   177.44   0.0  2
 R17  Var_04    N1    C1A  C2A  C3A   129.60  30.0  3
 R17  Var_05    C3B   C2B  C1B  N1    108.34  30.0  3
 R17  Var_06    O5B   C4B  C3B  C2B   122.85  30.0  3
 R17  Var_07    H3A1  C3A  C2A  C1A   177.68   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
 R17  chir_01  N1  C1A  C1B  C1E  negativ

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
 R17  plan-1  C3C   0.020
 R17  plan-1  C1D   0.020
 R17  plan-1  C2D   0.020
 R17  plan-1  C3D   0.020
 R17  plan-1  C4D   0.020
 R17  plan-1  C5D   0.020
 R17  plan-1  C6D   0.020
 R17  plan-1  BR25  0.020
 R17  plan-1  H2D   0.020
 R17  plan-1  H3D   0.020
 R17  plan-1  H5D   0.020
 R17  plan-1  H6D   0.020
 R17  plan-2  O5B   0.020
 R17  plan-2  C6C   0.020
 R17  plan-2  C7C   0.020
 R17  plan-2  C7P   0.020
 R17  plan-2  O1C   0.020
 R17  plan-2  C2C   0.020
 R17  plan-2  C3C   0.020
 R17  plan-2  C3P   0.020
 R17  plan-2  C4C   0.020
 R17  plan-2  C5C   0.020
 R17  plan-2  C1D   0.020
 R17  plan-2  H7C   0.020
 R17  plan-2  H2C   0.020
 R17  plan-2  H4C   0.020
 R17  plan-2  H5C   0.020
 R17  plan-3  C3A   0.020
 R17  plan-3  C2A   0.020
 R17  plan-3  C1A   0.020
 R17  plan-3  H3A1  0.020
 R17  plan-3  H3A2  0.020
 R17  plan-3  H2A   0.020
 R17  plan-4  C1B   0.020
 R17  plan-4  C2B   0.020
 R17  plan-4  C3B   0.020
 R17  plan-4  C4B   0.020
 R17  plan-4  H2B   0.020
 R17  plan-4  H3B   0.020

