# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:18:58 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: ~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2
#
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
 JV8  JV8  ~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide  ligand  38  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JV8
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
 JV8  C1   C  CR6   0  -0.003  -5.0134   1.0766  -0.0334
 JV8  C4   C  CR16  0  -0.258  -5.9461  -1.5618   0.0634
 JV8  C5   C  CR16  0  -0.376  -4.5776  -1.3101   0.0767
 JV8  C6   C  CR6   0   0.356  -4.1151  -0.0000   0.0280
 JV8  C7   C  CH2   0  -0.306  -1.8492  -0.6753   0.0894
 JV8  C10  C  CR16  0  -0.348   2.6907  -1.9192   0.0537
 JV8  C11  C  CR16  0  -0.285   4.0506  -1.8551   0.0282
 JV8  C13  C  CR16  0  -0.089   6.1083  -0.4725  -0.0076
 JV8  C14  C  CR16  0  -0.081   5.9865   1.7995   0.0030
 JV8  C15  C  CR16  0  -0.386   4.6198   1.8046   0.0223
 JV8  C16  C  CR66  0   0.241   3.9232   0.5749   0.0293
 JV8  C17  C  CR16  0  -0.397   2.5143   0.4965   0.0512
 JV8  N    N  NH1   0  -0.752   0.5244  -0.9389   0.0935
 JV8  C    C  CH3   0  -0.709  -4.5087   2.4881  -0.0822
 JV8  O    O  O2    0  -0.457  -2.8058   0.3402   0.0330
 JV8  C12  C  CR66  0  -0.021   4.7032  -0.6027   0.0154
 JV8  C2   C  CR16  0  -0.287  -6.3713   0.7913  -0.0462
 JV8  C3   C  CR16  0  -0.269  -6.8483  -0.5152   0.0020
 JV8  C8   C  C     0   0.512  -0.4776  -0.0210   0.0478
 JV8  C9   C  CR6   0   0.404   1.9012  -0.7363   0.0654
 JV8  N1   N  N     0  -0.412   6.7356   0.6737  -0.0139
 JV8  O1   O  O     0  -0.434  -0.3191   1.1770  -0.0174
 JV8  H1   H  HCR6  0   0.257  -6.2938  -2.5860   0.1032
 JV8  H2   H  HCR6  0   0.280  -3.8951  -2.1478   0.1247
 JV8  H3   H  HCH2  0   0.270  -1.9343  -1.2652   1.0114
 JV8  H4   H  HCH2  0   0.270  -1.9388  -1.3733  -0.7529
 JV8  H6   H  HCR6  0   0.268   4.6372  -2.7655   0.0169
 JV8  H7   H  HCR6  0   0.266   6.7182  -1.3719  -0.0213
 JV8  H8   H  HCR6  0   0.263   6.5352   2.7340   0.0019
 JV8  H9   H  HCR6  0   0.267   4.0763   2.7408   0.0348
 JV8  H10  H  HCR6  0   0.284   1.9415   1.4099   0.0607
 JV8  H11  H  HNH1  0   0.426   0.2396  -1.9079   0.1299
 JV8  H12  H  HCH3  0   0.242  -3.8280   2.6465  -0.9199
 JV8  H13  H  HCH3  0   0.241  -5.3363   3.1878  -0.1864
 JV8  H14  H  HCH3  0   0.243  -3.9613   2.7535   0.8242
 JV8  H15  H  HCR6  0   0.249  -7.0750   1.6137  -0.0938
 JV8  H16  H  HCR6  0   0.250  -7.9133  -0.7050  -0.0085
 JV8  H5   H  HCR6  0   0.281   2.1975  -2.8839   0.0657

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
 JV8  C    C1   single    1.500  0.020  1.500
 JV8  C2   C1   aromatic  1.388  0.020  1.388
 JV8  C2   C3   aromatic  1.392  0.020  1.392
 JV8  C1   C6   aromatic  1.404  0.020  1.404
 JV8  C3   C4   aromatic  1.383  0.020  1.383
 JV8  C6   O    single    1.353  0.020  1.353
 JV8  C6   C5   aromatic  1.390  0.020  1.390
 JV8  O    C7   single    1.396  0.020  1.396
 JV8  C4   C5   aromatic  1.392  0.020  1.392
 JV8  C7   C8   single    1.520  0.020  1.520
 JV8  C8   N    single    1.360  0.020  1.360
 JV8  C8   O1   double    1.210  0.020  1.210
 JV8  N    C9   single    1.392  0.020  1.392
 JV8  C9   C10  aromatic  1.422  0.020  1.422
 JV8  C9   C17  aromatic  1.377  0.020  1.377
 JV8  C10  C11  aromatic  1.362  0.020  1.362
 JV8  C17  C16  aromatic  1.411  0.020  1.411
 JV8  C11  C12  aromatic  1.412  0.020  1.412
 JV8  C16  C12  aromatic  1.413  0.020  1.413
 JV8  C16  C15  aromatic  1.413  0.020  1.413
 JV8  C12  C13  aromatic  1.411  0.020  1.411
 JV8  C15  C14  aromatic  1.367  0.020  1.367
 JV8  C13  N1   aromatic  1.307  0.020  1.307
 JV8  C14  N1   aromatic  1.352  0.020  1.352
 JV8  C4   H1   single    0.930  0.020  1.080
 JV8  C5   H2   single    0.930  0.020  1.080
 JV8  C7   H3   single    0.970  0.020  1.090
 JV8  C7   H4   single    0.970  0.020  1.090
 JV8  C10  H5   single    0.930  0.020  1.080
 JV8  C11  H6   single    0.930  0.020  1.080
 JV8  C13  H7   single    0.930  0.020  1.080
 JV8  C14  H8   single    0.930  0.020  1.080
 JV8  C15  H9   single    0.930  0.020  1.080
 JV8  C17  H10  single    0.930  0.020  1.080
 JV8  N    H11  single    0.860  0.020  1.020
 JV8  C    H12  single    0.970  0.020  1.090
 JV8  C    H13  single    0.970  0.020  1.090
 JV8  C    H14  single    0.970  0.020  1.090
 JV8  C2   H15  single    0.930  0.020  1.080
 JV8  C3   H16  single    0.930  0.020  1.080

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
 JV8  C2   C1   C    121.50  3.000
 JV8  C2   C1   C6   117.97  3.000
 JV8  C    C1   C6   120.53  3.000
 JV8  H1   C4   C3   120.54  3.000
 JV8  H1   C4   C5   119.12  3.000
 JV8  C3   C4   C5   120.34  3.000
 JV8  H2   C5   C6   121.43  3.000
 JV8  H2   C5   C4   118.74  3.000
 JV8  C6   C5   C4   119.82  3.000
 JV8  O    C6   C5   123.98  3.000
 JV8  C5   C6   C1   120.76  3.000
 JV8  O    C6   C1   115.26  3.000
 JV8  H4   C7   H3   107.25  3.000
 JV8  H4   C7   C8   109.05  3.000
 JV8  H3   C7   C8   108.91  3.000
 JV8  H4   C7   O    112.06  3.000
 JV8  H3   C7   O    111.81  3.000
 JV8  C8   C7   O    107.70  3.000
 JV8  H5   C10  C9   119.19  3.000
 JV8  H5   C10  C11  119.79  3.000
 JV8  C9   C10  C11  121.02  3.000
 JV8  H6   C11  C12  119.67  3.000
 JV8  H6   C11  C10  120.10  3.000
 JV8  C12  C11  C10  120.23  3.000
 JV8  H7   C13  N1   117.16  3.000
 JV8  H7   C13  C12  118.85  3.000
 JV8  N1   C13  C12  123.98  3.000
 JV8  H8   C14  N1   115.94  3.000
 JV8  H8   C14  C15  120.20  3.000
 JV8  N1   C14  C15  123.86  3.000
 JV8  H9   C15  C16  120.32  3.000
 JV8  H9   C15  C14  120.36  3.000
 JV8  C16  C15  C14  119.32  3.000
 JV8  C12  C16  C17  120.34  3.000
 JV8  C12  C16  C15  116.94  3.000
 JV8  C17  C16  C15  122.72  3.000
 JV8  H10  C17  C9   121.46  3.000
 JV8  H10  C17  C16  118.91  3.000
 JV8  C9   C17  C16  119.63  3.000
 JV8  H11  N    C9   114.77  3.000
 JV8  H11  N    C8   116.16  3.000
 JV8  C9   N    C8   129.05  3.000
 JV8  H14  C    H13  107.72  3.000
 JV8  H14  C    H12  106.82  3.000
 JV8  H13  C    H12  107.91  3.000
 JV8  H14  C    C1   111.75  3.000
 JV8  H13  C    C1   110.62  3.000
 JV8  H12  C    C1   111.81  3.000
 JV8  C7   O    C6   118.70  3.000
 JV8  C16  C12  C13  118.23  3.000
 JV8  C13  C12  C11  122.82  3.000
 JV8  C16  C12  C11  118.95  3.000
 JV8  H15  C2   C3   119.44  3.000
 JV8  H15  C2   C1   118.68  3.000
 JV8  C3   C2   C1   121.88  3.000
 JV8  H16  C3   C2   120.12  3.000
 JV8  H16  C3   C4   120.65  3.000
 JV8  C2   C3   C4   119.23  3.000
 JV8  O1   C8   N    125.00  3.000
 JV8  O1   C8   C7   123.07  3.000
 JV8  N    C8   C7   111.93  3.000
 JV8  N    C9   C17  124.82  3.000
 JV8  C17  C9   C10  119.83  3.000
 JV8  N    C9   C10  115.35  3.000
 JV8  C14  N1   C13  117.66  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
 JV8  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 JV8  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 JV8  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 JV8  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 JV8  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 JV8  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 JV8  CONST_07  C16  C17  C9   C10     0.00   0.0  0
 JV8  CONST_08  C16  C12  C11  C10     0.00   0.0  0
 JV8  CONST_09  C13  C12  C11  C10   180.00   0.0  0
 JV8  CONST_10  C17  C9   C10  C11     0.00   0.0  0
 JV8  CONST_11  C17  C16  C12  C11     0.00   0.0  0
 JV8  CONST_12  C15  C16  C12  C11   180.00   0.0  0
 JV8  CONST_13  N1   C13  C12  C11   180.00   0.0  0
 JV8  CONST_14  C17  C16  C12  C13   180.00   0.0  0
 JV8  CONST_15  C15  C16  C12  C13     0.00   0.0  0
 JV8  CONST_16  C15  C14  N1   C13     0.00   0.0  0
 JV8  CONST_17  C17  C16  C15  C14   180.00   0.0  0
 JV8  CONST_18  C12  C16  C15  C14     0.00   0.0  0
 JV8  CONST_19  C12  C13  N1   C14     0.00   0.0  0
 JV8  CONST_20  C9   C17  C16  C15   180.00   0.0  0
 JV8  CONST_21  N1   C13  C12  C16     0.00   0.0  0
 JV8  CONST_22  N1   C14  C15  C16     0.00   0.0  0
 JV8  CONST_23  C9   C10  C11  C12     0.00   0.0  0
 JV8  CONST_24  C9   C17  C16  C12     0.00   0.0  0
 JV8  CONST_25  O    C6   C5   C4    180.00   0.0  0
 JV8  CONST_26  C    C1   C6   C5    180.00   0.0  0
 JV8  CONST_27  N    C9   C10  C11   180.00   0.0  0
 JV8  CONST_28  N    C9   C17  C16   180.00   0.0  0
 JV8  CONST_29  C3   C2   C1   C     180.00   0.0  0
 JV8  CONST_30  C2   C1   C6   O     180.00   0.0  0
 JV8  CONST_31  H16  C3   C2   C1    180.00   0.0  0
 JV8  CONST_32  H2   C5   C6   C1    180.00   0.0  0
 JV8  CONST_33  H15  C2   C3   C4    180.00   0.0  0
 JV8  CONST_34  H1   C4   C5   C6    180.00   0.0  0
 JV8  CONST_35  H10  C17  C9   C10   180.00   0.0  0
 JV8  CONST_36  H7   C13  C12  C11     0.00   0.0  0
 JV8  CONST_37  H6   C11  C12  C13     0.00   0.0  0
 JV8  CONST_38  H8   C14  N1   C13   180.00   0.0  0
 JV8  CONST_39  H5   C10  C9   C17   180.00   0.0  0
 JV8  CONST_40  H9   C15  C16  C17     0.00   0.0  0
 JV8  CONST_41  C8   N    C9   C10   180.00   0.0  0
 JV8  CONST_42  C8   N    C9   C17     0.00   0.0  0
 JV8  CONST_43  H11  N    C9   C10     0.00   0.0  0
 JV8  CONST_44  C9   N    C8   C7    180.00   0.0  0
 JV8  CONST_45  O1   C8   N    C9      0.00   0.0  0
 JV8  Var_01    H12  C    C1   C6     56.35  30.0  2
 JV8  Var_02    C8   C7   O    C6    178.65  30.0  3
 JV8  Var_03    O    C7   C8   N    -179.78  30.0  1

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
 JV8  plan-1  C1   0.020
 JV8  plan-1  C4   0.020
 JV8  plan-1  C5   0.020
 JV8  plan-1  C6   0.020
 JV8  plan-1  C    0.020
 JV8  plan-1  O    0.020
 JV8  plan-1  C2   0.020
 JV8  plan-1  C3   0.020
 JV8  plan-1  H1   0.020
 JV8  plan-1  H2   0.020
 JV8  plan-1  H15  0.020
 JV8  plan-1  H16  0.020
 JV8  plan-2  C10  0.020
 JV8  plan-2  C11  0.020
 JV8  plan-2  C13  0.020
 JV8  plan-2  C14  0.020
 JV8  plan-2  C15  0.020
 JV8  plan-2  C16  0.020
 JV8  plan-2  C17  0.020
 JV8  plan-2  N    0.020
 JV8  plan-2  C12  0.020
 JV8  plan-2  C9   0.020
 JV8  plan-2  N1   0.020
 JV8  plan-2  H6   0.020
 JV8  plan-2  H7   0.020
 JV8  plan-2  H8   0.020
 JV8  plan-2  H9   0.020
 JV8  plan-2  H10  0.020
 JV8  plan-2  H5   0.020
 JV8  plan-3  C7   0.020
 JV8  plan-3  N    0.020
 JV8  plan-3  C8   0.020
 JV8  plan-3  C9   0.020
 JV8  plan-3  O1   0.020
 JV8  plan-3  H11  0.020

