# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:37:49 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-(isoquinolin-7-yl)prop-2-yn-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC#Cc1ccc2ccncc2c1
#
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
 5QM  5QM  3-(isoquinolin-7-yl)prop-2-yn-1-ol  ligand  23  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5QM
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
 5QM  O1   O  OH1   0  -0.664   5.2178   1.2515  -0.0052
 5QM  C2   C  CH2   0  -0.338   4.8473  -0.1065  -0.0016
 5QM  C3   C  CSP   0  -0.051   3.3928  -0.2044  -0.0036
 5QM  C4   C  CSP   0   0.244   2.1929  -0.3082  -0.0005
 5QM  C5   C  CR6   0  -0.102   0.7742  -0.4385  -0.0029
 5QM  C6   C  CR16  0  -0.274   0.1883  -1.7340  -0.0203
 5QM  C7   C  CR16  0  -0.296  -1.1670  -1.8934  -0.0243
 5QM  C8   C  CR66  0   0.200  -2.0186  -0.7645  -0.0115
 5QM  C9   C  CR16  0  -0.372  -3.4271  -0.8455  -0.0160
 5QM  C10  C  CR16  0  -0.080  -4.1605   0.3079  -0.0029
 5QM  N11  N  N     0  -0.405  -3.6125   1.5448   0.0145
 5QM  C12  C  CR16  0  -0.088  -2.3116   1.6396   0.0190
 5QM  C13  C  CR66  0   0.012  -1.4388   0.5248   0.0065
 5QM  C14  C  CR16  0  -0.343  -0.0381   0.6723   0.0110
 5QM  HO1  H  HOH1  0   0.465   6.1794   1.2904   0.0026
 5QM  H2   H  HCH2  0   0.240   5.2323  -0.6430  -0.8783
 5QM  H2A  H  HCH2  0   0.240   5.2296  -0.6372   0.8798
 5QM  H6   H  HCR6  0   0.270   0.8361  -2.6003  -0.0306
 5QM  H7   H  HCR6  0   0.268  -1.5976  -2.8866  -0.0374
 5QM  H9   H  HCR6  0   0.272  -3.9210  -1.8083  -0.0294
 5QM  H10  H  HCR6  0   0.268  -5.2430   0.2688  -0.0061
 5QM  H12  H  HCR6  0   0.269  -1.8870   2.6397   0.0328
 5QM  H14  H  HCR6  0   0.266   0.3930   1.6658   0.0248

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
 5QM  O1   C2   single    1.408  0.020  1.408
 5QM  O1   HO1  single    0.850  0.020  0.980
 5QM  C2   C3   single    1.458  0.020  1.458
 5QM  C2   H2   single    0.970  0.020  1.090
 5QM  C2   H2A  single    0.970  0.020  1.090
 5QM  C3   C4   triple    1.204  0.020  1.204
 5QM  C4   C5   single    1.425  0.020  1.425
 5QM  C5   C6   aromatic  1.422  0.020  1.422
 5QM  C5   C14  aromatic  1.376  0.020  1.376
 5QM  C6   C7   aromatic  1.365  0.020  1.365
 5QM  C6   H6   single    0.930  0.020  1.080
 5QM  C7   C8   aromatic  1.414  0.020  1.414
 5QM  C7   H7   single    0.930  0.020  1.080
 5QM  C8   C9   aromatic  1.411  0.020  1.411
 5QM  C8   C13  aromatic  1.414  0.020  1.414
 5QM  C9   C10  aromatic  1.367  0.020  1.367
 5QM  C9   H9   single    0.930  0.020  1.080
 5QM  C10  N11  aromatic  1.353  0.020  1.353
 5QM  C10  H10  single    0.930  0.020  1.080
 5QM  N11  C12  aromatic  1.304  0.020  1.304
 5QM  C12  C13  aromatic  1.416  0.020  1.416
 5QM  C12  H12  single    0.930  0.020  1.080
 5QM  C13  C14  aromatic  1.408  0.020  1.408
 5QM  C14  H14  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
 5QM  HO1  O1   C2   107.57  3.000
 5QM  H2A  C2   H2   106.43  3.000
 5QM  H2A  C2   C3   108.43  3.000
 5QM  H2   C2   C3   108.42  3.000
 5QM  H2A  C2   O1   112.14  3.000
 5QM  H2   C2   O1   112.16  3.000
 5QM  C3   C2   O1   109.11  3.000
 5QM  C4   C3   C2   180.00  3.000
 5QM  C5   C4   C3   180.00  3.000
 5QM  C14  C5   C6   119.49  3.000
 5QM  C14  C5   C4   120.92  3.000
 5QM  C6   C5   C4   119.58  3.000
 5QM  H6   C6   C7   120.08  3.000
 5QM  H6   C6   C5   118.88  3.000
 5QM  C7   C6   C5   121.04  3.000
 5QM  H7   C7   C8   119.53  3.000
 5QM  H7   C7   C6   120.15  3.000
 5QM  C8   C7   C6   120.32  3.000
 5QM  C13  C8   C9   117.51  3.000
 5QM  C13  C8   C7   118.76  3.000
 5QM  C9   C8   C7   123.74  3.000
 5QM  H9   C9   C10  120.40  3.000
 5QM  H9   C9   C8   120.45  3.000
 5QM  C10  C9   C8   119.16  3.000
 5QM  H10  C10  N11  115.97  3.000
 5QM  H10  C10  C9   120.37  3.000
 5QM  N11  C10  C9   123.66  3.000
 5QM  C12  N11  C10  118.06  3.000
 5QM  H12  C12  C13  118.94  3.000
 5QM  H12  C12  N11  117.18  3.000
 5QM  C13  C12  N11  123.88  3.000
 5QM  C14  C13  C12  122.04  3.000
 5QM  C14  C13  C8   120.23  3.000
 5QM  C12  C13  C8   117.73  3.000
 5QM  H14  C14  C13  119.47  3.000
 5QM  H14  C14  C5   120.37  3.000
 5QM  C13  C14  C5   120.16  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
 5QM  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 5QM  CONST_02  C8   C13  C14  C5     0.00   0.0  0
 5QM  CONST_03  C12  C13  C14  C5   180.00   0.0  0
 5QM  CONST_04  C13  C14  C5   C6     0.00   0.0  0
 5QM  CONST_05  C9   C8   C7   C6   180.00   0.0  0
 5QM  CONST_06  C13  C8   C7   C6     0.00   0.0  0
 5QM  CONST_07  C14  C5   C6   C7     0.00   0.0  0
 5QM  CONST_08  C10  C9   C8   C7   180.00   0.0  0
 5QM  CONST_09  C12  C13  C8   C7   180.00   0.0  0
 5QM  CONST_10  C14  C13  C8   C7     0.00   0.0  0
 5QM  CONST_11  N11  C10  C9   C8     0.00   0.0  0
 5QM  CONST_12  N11  C12  C13  C8     0.00   0.0  0
 5QM  CONST_13  C12  C13  C8   C9     0.00   0.0  0
 5QM  CONST_14  C14  C13  C8   C9   180.00   0.0  0
 5QM  CONST_15  C12  N11  C10  C9     0.00   0.0  0
 5QM  CONST_16  C13  C8   C9   C10    0.00   0.0  0
 5QM  CONST_17  C13  C12  N11  C10    0.00   0.0  0
 5QM  CONST_18  C14  C13  C12  N11  180.00   0.0  0
 5QM  CONST_19  C7   C6   C5   C4   180.00   0.0  0
 5QM  CONST_20  C13  C14  C5   C4   180.00   0.0  0
 5QM  CONST_21  H7   C7   C6   C5   180.00   0.0  0
 5QM  CONST_22  H14  C14  C5   C6   180.00   0.0  0
 5QM  CONST_23  H9   C9   C8   C7     0.00   0.0  0
 5QM  CONST_24  H6   C6   C7   C8   180.00   0.0  0
 5QM  CONST_25  H10  C10  C9   C8   180.00   0.0  0
 5QM  CONST_26  H12  C12  C13  C8   180.00   0.0  0
 5QM  Var_01    H2   C2   C3   C4    69.01  30.0  2

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
 5QM  plan-1  C3   0.020
 5QM  plan-1  C4   0.020
 5QM  plan-1  C5   0.020
 5QM  plan-1  C6   0.020
 5QM  plan-1  C7   0.020
 5QM  plan-1  C8   0.020
 5QM  plan-1  C9   0.020
 5QM  plan-1  C10  0.020
 5QM  plan-1  N11  0.020
 5QM  plan-1  C12  0.020
 5QM  plan-1  C13  0.020
 5QM  plan-1  C14  0.020
 5QM  plan-1  H6   0.020
 5QM  plan-1  H7   0.020
 5QM  plan-1  H9   0.020
 5QM  plan-1  H10  0.020
 5QM  plan-1  H12  0.020
 5QM  plan-1  H14  0.020

