# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:06:38 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 6-{[1-(4-bromophenyl)isoquinolin-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(ccnc2c3ccc(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
 W37  W37  6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine  ligand  58  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W37
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
 W37  C3A   C   C2     0  -0.525   1.7569  -1.4899  -12.3734
 W37  C2A   C   C1     0  -0.181   1.7318  -0.3191  -11.7477
 W37  C1A   C   CH2    0  -0.325   0.6873   0.0680  -10.7439
 W37  N1    N   NT    -1  -0.414   1.2179   0.2642   -9.4001
 W37  C1B   C   CH2    0  -0.250   0.1310   0.3444   -8.4393
 W37  C2B   C   CH2    0  -0.447   0.5786   0.3252   -6.9836
 W37  C3B   C   CH2    0  -0.414  -0.6084   0.1478   -6.0436
 W37  C4B   C   CH2    0  -0.425  -0.2203   0.1793   -4.5712
 W37  C5B   C   CH2    0  -0.456  -1.4203  -0.0228   -3.6529
 W37  C6B   C   CH2    0  -0.178  -1.0198   0.0162   -2.1941
 W37  O     O   O2     0  -0.472  -2.1949  -0.1611   -1.4100
 W37  C3C   C   CR16   0  -0.090  -4.4339  -0.0842    4.1379
 W37  C6C   C   CR6    0   0.418  -2.1169  -0.1219   -0.0734
 W37  C4C   C   CR16   0  -0.390  -4.5053  -0.1569    2.7787
 W37  C7C   C   CR16   0  -0.373  -0.8941  -0.0114    0.6314
 W37  C8C   C   CR16   0  -0.308  -0.8855   0.0031    1.9993
 W37  N2C   N   N      0  -0.428  -3.2733  -0.0564    4.8267
 W37  C1C   C   CR6    0   0.182  -2.1415  -0.0820    4.1672
 W37  C8P   C   CR66   0   0.004  -2.0819  -0.0888    2.7429
 W37  C4P   C   CR66   0   0.236  -3.3066  -0.1528    2.0287
 W37  C5C   C   CR16   0  -0.434  -3.3027  -0.1813    0.6244
 W37  C1D   C   CR6    0   0.053  -0.9160  -0.0957    4.9997
 W37  C2D   C   CR16   0  -0.279  -0.7873   0.8115    6.0492
 W37  C3D   C   CR16   0  -0.216   0.3313   0.8040    6.8671
 W37  C4D   C   CR6    0  -0.118   1.3255  -0.1377    6.6419
 W37  C5D   C   CR16   0  -0.215   1.2133  -1.0653    5.6176
 W37  C6D   C   CR16   0  -0.295   0.0925  -1.0362    4.8011
 W37  BR29  BR  BR     0  -0.041   2.8513  -0.1611    7.7525
 W37  C1E   C   CH3    0  -0.536   2.0900   1.4184   -9.3308
 W37  H3A1  H   H      0   0.238   2.5169  -1.7254  -13.1074
 W37  H3A2  H   H      0   0.235   1.0156  -2.2564  -12.1781
 W37  H2A   H   H      0   0.248   2.4922   0.4184  -11.9861
 W37  H1A1  H   HCH2   0   0.239  -0.0637  -0.7247  -10.6985
 W37  H1A2  H   HCH2   0   0.200   0.1660   0.9736  -11.1032
 W37  H1B1  H   HCH2   0   0.183  -0.5005   1.2358   -8.6079
 W37  H1B2  H   HCH2   0   0.223  -0.5188  -0.5208   -8.6040
 W37  H2B1  H   HCH2   0   0.217   1.2929  -0.4910   -6.8379
 W37  H2B2  H   HCH2   0   0.220   1.1000   1.2506   -6.7242
 W37  H3B1  H   HCH2   0   0.214  -1.3479   0.9325   -6.2365
 W37  H3B2  H   HCH2   0   0.214  -1.1048  -0.8021   -6.2672
 W37  H4B1  H   HCH2   0   0.218   0.5290  -0.5946   -4.3752
 W37  H4B2  H   HCH2   0   0.218   0.2585   1.1367   -4.3416
 W37  H5B1  H   HCH2   0   0.231  -2.1654   0.7541   -3.8465
 W37  H5B2  H   HCH2   0   0.231  -1.8925  -0.9841   -3.8744
 W37  H6B1  H   HCH2   0   0.226  -0.2938  -0.7761   -1.9804
 W37  H6B2  H   HCH2   0   0.226  -0.5487   0.9753   -1.9520
 W37  H40   H   HCR6   0   0.264  -5.4640  -0.2013    2.2786
 W37  H7C   H   HCR6   0   0.289   0.0459   0.0698    0.1033
 W37  H7P   H   HCR6   0   0.275   0.0628   0.1091    2.5076
 W37  H5C   H   HCR6   0   0.264  -4.2415  -0.2382    0.0867
 W37  H6D   H   HCR6   0   0.265  -1.5655   1.5419    6.2270
 W37  H5D   H   HCR6   0   0.283   0.4163   1.5257    7.6681
 W37  H3D   H   HCR6   0   0.283   1.9794  -1.8101    5.4499
 W37  H2D   H   HCR6   0   0.281   0.0032  -1.7734    4.0137
 W37  H1F1  H   HCH3   0   0.240   2.5328   1.5059   -8.3394
 W37  H1F2  H   HCH3   0   0.238   2.9158   1.3199  -10.0350
 W37  H1F3  H   HCH3   0   0.190   1.5714   2.3651   -9.5521
 W37  H30   H   HCR6   0   0.261  -5.3367  -0.0582    4.7366

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
 W37  C3A  C2A   double    1.328  0.020  1.328
 W37  C3A  H3A1  single    0.930  0.020  1.080
 W37  C3A  H3A2  single    0.930  0.020  1.080
 W37  C2A  C1A   single    1.500  0.020  1.500
 W37  C2A  H2A   single    0.930  0.020  1.080
 W37  C1A  N1    single    1.458  0.020  1.458
 W37  C1A  H1A1  single    0.970  0.020  1.090
 W37  C1A  H1A2  single    0.970  0.020  1.090
 W37  N1   C1B   single    1.453  0.020  1.453
 W37  N1   C1E   single    1.448  0.020  1.448
 W37  C1B  C2B   single    1.523  0.020  1.523
 W37  C1B  H1B1  single    0.970  0.020  1.090
 W37  C1B  H1B2  single    0.970  0.020  1.090
 W37  C2B  C3B   single    1.525  0.020  1.525
 W37  C2B  H2B1  single    0.970  0.020  1.090
 W37  C2B  H2B2  single    0.970  0.020  1.090
 W37  C3B  C4B   single    1.523  0.020  1.523
 W37  C3B  H3B1  single    0.970  0.020  1.090
 W37  C3B  H3B2  single    0.970  0.020  1.090
 W37  C4B  C5B   single    1.525  0.020  1.525
 W37  C4B  H4B1  single    0.970  0.020  1.090
 W37  C4B  H4B2  single    0.970  0.020  1.090
 W37  C5B  C6B   single    1.513  0.020  1.513
 W37  C5B  H5B1  single    0.970  0.020  1.090
 W37  C5B  H5B2  single    0.970  0.020  1.090
 W37  C6B  O     single    1.424  0.020  1.424
 W37  C6B  H6B1  single    0.970  0.020  1.090
 W37  C6B  H6B2  single    0.970  0.020  1.090
 W37  O    C6C   single    1.339  0.020  1.339
 W37  C3C  C4C   aromatic  1.363  0.020  1.363
 W37  C3C  N2C   aromatic  1.350  0.020  1.350
 W37  C3C  H30   single    0.930  0.020  1.080
 W37  C6C  C7C   aromatic  1.416  0.020  1.416
 W37  C6C  C5C   aromatic  1.377  0.020  1.377
 W37  C4C  C4P   aromatic  1.414  0.020  1.414
 W37  C4C  H40   single    0.930  0.020  1.080
 W37  C7C  C8C   aromatic  1.368  0.020  1.368
 W37  C7C  H7C   single    0.930  0.020  1.080
 W37  C8C  C8P   aromatic  1.412  0.020  1.412
 W37  C8C  H7P   single    0.930  0.020  1.080
 W37  N2C  C1C   aromatic  1.310  0.020  1.310
 W37  C1C  C8P   aromatic  1.426  0.020  1.426
 W37  C1C  C1D   single    1.482  0.020  1.482
 W37  C8P  C4P   aromatic  1.419  0.020  1.419
 W37  C4P  C5C   aromatic  1.405  0.020  1.405
 W37  C5C  H5C   single    0.930  0.020  1.080
 W37  C1D  C2D   aromatic  1.393  0.020  1.393
 W37  C1D  C6D   aromatic  1.393  0.020  1.393
 W37  C2D  C3D   aromatic  1.386  0.020  1.386
 W37  C2D  H6D   single    0.930  0.020  1.080
 W37  C3D  C4D   aromatic  1.388  0.020  1.388
 W37  C3D  H5D   single    0.930  0.020  1.080
 W37  C4D  C5D   aromatic  1.386  0.020  1.386
 W37  C4D  BR29  single    1.887  0.020  1.887
 W37  C5D  C6D   aromatic  1.387  0.020  1.387
 W37  C5D  H3D   single    0.930  0.020  1.080
 W37  C6D  H2D   single    0.930  0.020  1.080
 W37  C1E  H1F1  single    0.970  0.020  1.090
 W37  C1E  H1F2  single    0.970  0.020  1.090
 W37  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
 W37  H3A2  C3A  H3A1  116.64  3.000
 W37  H3A2  C3A  C2A   121.71  3.000
 W37  H3A1  C3A  C2A   121.64  3.000
 W37  H2A   C2A  C1A   117.35  3.000
 W37  H2A   C2A  C3A   118.84  3.000
 W37  C1A   C2A  C3A   123.80  3.000
 W37  H1A2  C1A  H1A1  106.49  3.000
 W37  H1A2  C1A  N1    111.17  3.000
 W37  H1A1  C1A  N1    108.02  3.000
 W37  H1A2  C1A  C2A   108.82  3.000
 W37  H1A1  C1A  C2A   108.61  3.000
 W37  N1    C1A  C2A   113.47  3.000
 W37  C1E   N1   C1B   112.02  3.000
 W37  C1E   N1   C1A   111.74  3.000
 W37  C1B   N1   C1A   110.16  3.000
 W37  H1B2  C1B  H1B1  105.98  3.000
 W37  H1B2  C1B  C2B   107.96  3.000
 W37  H1B1  C1B  C2B   108.89  3.000
 W37  H1B2  C1B  N1    107.51  3.000
 W37  H1B1  C1B  N1    111.78  3.000
 W37  C2B   C1B  N1    114.30  3.000
 W37  H2B2  C2B  H2B1  106.77  3.000
 W37  H2B2  C2B  C3B   108.87  3.000
 W37  H2B1  C2B  C3B   109.84  3.000
 W37  H2B2  C2B  C1B   110.87  3.000
 W37  H2B1  C2B  C1B   109.17  3.000
 W37  C3B   C2B  C1B   111.22  3.000
 W37  H3B2  C3B  H3B1  106.23  3.000
 W37  H3B2  C3B  C4B   109.33  3.000
 W37  H3B1  C3B  C4B   109.12  3.000
 W37  H3B2  C3B  C2B   109.15  3.000
 W37  H3B1  C3B  C2B   109.49  3.000
 W37  C4B   C3B  C2B   113.28  3.000
 W37  H4B2  C4B  H4B1  106.34  3.000
 W37  H4B2  C4B  C5B   109.50  3.000
 W37  H4B1  C4B  C5B   109.71  3.000
 W37  H4B2  C4B  C3B   109.41  3.000
 W37  H4B1  C4B  C3B   109.44  3.000
 W37  C5B   C4B  C3B   112.27  3.000
 W37  H5B2  C5B  H5B1  107.12  3.000
 W37  H5B2  C5B  C6B   109.39  3.000
 W37  H5B1  C5B  C6B   109.43  3.000
 W37  H5B2  C5B  C4B   109.54  3.000
 W37  H5B1  C5B  C4B   109.60  3.000
 W37  C6B   C5B  C4B   111.65  3.000
 W37  H6B2  C6B  H6B1  107.76  3.000
 W37  H6B2  C6B  O     110.01  3.000
 W37  H6B1  C6B  O     110.45  3.000
 W37  H6B2  C6B  C5B   110.45  3.000
 W37  H6B1  C6B  C5B   110.17  3.000
 W37  O     C6B  C5B   108.02  3.000
 W37  C6C   O    C6B   119.86  3.000
 W37  H30   C3C  N2C   115.72  3.000
 W37  H30   C3C  C4C   120.57  3.000
 W37  N2C   C3C  C4C   123.71  3.000
 W37  C5C   C6C  C7C   119.66  3.000
 W37  C5C   C6C  O     117.01  3.000
 W37  C7C   C6C  O     123.33  3.000
 W37  H40   C4C  C4P   120.39  3.000
 W37  H40   C4C  C3C   120.63  3.000
 W37  C4P   C4C  C3C   118.97  3.000
 W37  H7C   C7C  C8C   118.83  3.000
 W37  H7C   C7C  C6C   120.90  3.000
 W37  C8C   C7C  C6C   120.27  3.000
 W37  H7P   C8C  C8P   120.14  3.000
 W37  H7P   C8C  C7C   118.47  3.000
 W37  C8P   C8C  C7C   121.38  3.000
 W37  C1C   N2C  C3C   119.04  3.000
 W37  C1D   C1C  C8P   121.79  3.000
 W37  C1D   C1C  N2C   115.59  3.000
 W37  C8P   C1C  N2C   122.63  3.000
 W37  C4P   C8P  C1C   117.83  3.000
 W37  C4P   C8P  C8C   117.99  3.000
 W37  C1C   C8P  C8C   124.15  3.000
 W37  C5C   C4P  C8P   120.11  3.000
 W37  C5C   C4P  C4C   122.18  3.000
 W37  C8P   C4P  C4C   117.69  3.000
 W37  H5C   C5C  C4P   119.66  3.000
 W37  H5C   C5C  C6C   119.80  3.000
 W37  C4P   C5C  C6C   120.54  3.000
 W37  C6D   C1D  C2D   118.69  3.000
 W37  C6D   C1D  C1C   121.66  3.000
 W37  C2D   C1D  C1C   119.58  3.000
 W37  H6D   C2D  C3D   119.17  3.000
 W37  H6D   C2D  C1D   119.79  3.000
 W37  C3D   C2D  C1D   121.04  3.000
 W37  H5D   C3D  C4D   121.11  3.000
 W37  H5D   C3D  C2D   119.80  3.000
 W37  C4D   C3D  C2D   119.09  3.000
 W37  BR29  C4D  C5D   119.46  3.000
 W37  BR29  C4D  C3D   119.48  3.000
 W37  C5D   C4D  C3D   121.06  3.000
 W37  H3D   C5D  C6D   119.71  3.000
 W37  H3D   C5D  C4D   121.20  3.000
 W37  C6D   C5D  C4D   119.09  3.000
 W37  H2D   C6D  C5D   118.72  3.000
 W37  H2D   C6D  C1D   120.25  3.000
 W37  C5D   C6D  C1D   121.01  3.000
 W37  H1F3  C1E  H1F2  107.73  3.000
 W37  H1F3  C1E  H1F1  107.76  3.000
 W37  H1F2  C1E  H1F1  106.70  3.000
 W37  H1F3  C1E  N1    113.06  3.000
 W37  H1F2  C1E  N1    110.70  3.000
 W37  H1F1  C1E  N1    110.63  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
 W37  CONST_01  C8P   C4P  C4C  C3C     0.00   0.0  0
 W37  CONST_02  C5C   C4P  C4C  C3C   180.00   0.0  0
 W37  CONST_03  C8P   C1C  N2C  C3C     0.00   0.0  0
 W37  CONST_04  C1D   C1C  N2C  C3C   180.00   0.0  0
 W37  CONST_05  C8P   C8C  C7C  C6C     0.00   0.0  0
 W37  CONST_06  C4C   C4P  C5C  C6C   180.00   0.0  0
 W37  CONST_07  C8P   C4P  C5C  C6C     0.00   0.0  0
 W37  CONST_08  C1C   N2C  C3C  C4C     0.00   0.0  0
 W37  CONST_09  C8C   C8P  C4P  C4C   180.00   0.0  0
 W37  CONST_10  C1C   C8P  C4P  C4C     0.00   0.0  0
 W37  CONST_11  C4P   C5C  C6C  C7C     0.00   0.0  0
 W37  CONST_12  C1C   C8P  C8C  C7C   180.00   0.0  0
 W37  CONST_13  C4P   C8P  C8C  C7C     0.00   0.0  0
 W37  CONST_14  C5C   C6C  C7C  C8C     0.00   0.0  0
 W37  CONST_15  N2C   C1C  C8P  C8C   180.00   0.0  0
 W37  CONST_16  C1D   C1C  C8P  C8C     0.00   0.0  0
 W37  CONST_17  C5C   C4P  C8P  C8C     0.00   0.0  0
 W37  CONST_18  C4P   C4C  C3C  N2C     0.00   0.0  0
 W37  CONST_19  C4P   C8P  C1C  N2C     0.00   0.0  0
 W37  CONST_22  C5C   C4P  C8P  C1C   180.00   0.0  0
 W37  CONST_23  C3D   C2D  C1D  C1C   180.00   0.0  0
 W37  CONST_24  C5D   C6D  C1D  C1C   180.00   0.0  0
 W37  CONST_27  C1D   C1C  C8P  C4P   180.00   0.0  0
 W37  CONST_28  C4D   C3D  C2D  C1D     0.00   0.0  0
 W37  CONST_29  C4D   C5D  C6D  C1D     0.00   0.0  0
 W37  CONST_30  C5D   C6D  C1D  C2D     0.00   0.0  0
 W37  CONST_31  C5D   C4D  C3D  C2D     0.00   0.0  0
 W37  CONST_32  C6D   C1D  C2D  C3D     0.00   0.0  0
 W37  CONST_33  C6D   C5D  C4D  C3D     0.00   0.0  0
 W37  CONST_34  C8C   C7C  C6C  O     180.00   0.0  0
 W37  CONST_35  C4P   C5C  C6C  O     180.00   0.0  0
 W37  CONST_36  BR29  C4D  C3D  C2D   180.00   0.0  0
 W37  CONST_37  BR29  C4D  C5D  C6D   180.00   0.0  0
 W37  CONST_38  H7P   C8C  C7C  C6C   180.00   0.0  0
 W37  CONST_39  H5C   C5C  C4P  C4C     0.00   0.0  0
 W37  CONST_40  H40   C4C  C3C  N2C   180.00   0.0  0
 W37  CONST_41  H30   C3C  N2C  C1C   180.00   0.0  0
 W37  CONST_42  H6D   C2D  C1D  C1C     0.00   0.0  0
 W37  CONST_43  H2D   C6D  C1D  C1C     0.00   0.0  0
 W37  CONST_44  H7C   C7C  C8C  C8P   180.00   0.0  0
 W37  CONST_45  H5D   C3D  C2D  C1D   180.00   0.0  0
 W37  CONST_46  H3D   C5D  C6D  C1D   180.00   0.0  0
 W37  Var_01    C7C   C6C  O    C6B    -4.97  30.0  2
 W37  Var_02    H6B1  C6B  O    C6C    61.63  30.0  1
 W37  Var_03    N1    C1A  C2A  C3A   115.20  30.0  3
 W37  Var_04    C3B   C2B  C1B  N1   -169.31  30.0  3
 W37  Var_05    C4B   C3B  C2B  C1B  -177.64  30.0  3
 W37  Var_06    C5B   C4B  C3B  C2B  -179.07  30.0  3
 W37  Var_07    C6B   C5B  C4B  C3B  -179.79  30.0  3
 W37  Var_08    O     C6B  C5B  C4B   179.22  30.0  3
 W37  Var_09    H3A1  C3A  C2A  C1A   178.74   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
 W37  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
 W37  plan-1  C1C   0.020
 W37  plan-1  C1D   0.020
 W37  plan-1  C2D   0.020
 W37  plan-1  C3D   0.020
 W37  plan-1  C4D   0.020
 W37  plan-1  C5D   0.020
 W37  plan-1  C6D   0.020
 W37  plan-1  BR29  0.020
 W37  plan-1  H6D   0.020
 W37  plan-1  H5D   0.020
 W37  plan-1  H3D   0.020
 W37  plan-1  H2D   0.020
 W37  plan-2  O     0.020
 W37  plan-2  C3C   0.020
 W37  plan-2  C6C   0.020
 W37  plan-2  C4C   0.020
 W37  plan-2  C7C   0.020
 W37  plan-2  C8C   0.020
 W37  plan-2  N2C   0.020
 W37  plan-2  C1C   0.020
 W37  plan-2  C8P   0.020
 W37  plan-2  C4P   0.020
 W37  plan-2  C5C   0.020
 W37  plan-2  C1D   0.020
 W37  plan-2  H40   0.020
 W37  plan-2  H7C   0.020
 W37  plan-2  H7P   0.020
 W37  plan-2  H5C   0.020
 W37  plan-2  H30   0.020
 W37  plan-3  C3A   0.020
 W37  plan-3  C2A   0.020
 W37  plan-3  C1A   0.020
 W37  plan-3  H3A1  0.020
 W37  plan-3  H3A2  0.020
 W37  plan-3  H2A   0.020

