# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:35:30 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cc2ccccc2CN1
#
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
 2CK  2CK  1,2,3,4-tetrahydroisoquinoline  ligand  21  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2CK
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
 2CK  CAE  C  CH2   0  -0.309   2.3753   0.6655   0.3807
 2CK  CAF  C  CH2   0  -0.483   1.1909   1.5145  -0.0496
 2CK  CAI  C  CR6   0   0.072  -0.0934   0.7272  -0.0217
 2CK  CAC  C  CR16  0  -0.299  -1.3242   1.3831  -0.0494
 2CK  CAA  C  CR16  0  -0.260  -2.5158   0.6767  -0.0298
 2CK  CAB  C  CR16  0  -0.262  -2.4900  -0.7126   0.0197
 2CK  CAD  C  CR16  0  -0.290  -1.2724  -1.3726   0.0482
 2CK  CAJ  C  CR6   0   0.046  -0.0703  -0.6675   0.0247
 2CK  CAG  C  CH2   0  -0.335   1.2371  -1.4152   0.0882
 2CK  NAH  N  NH1   0  -0.602   2.3382  -0.5853  -0.3544
 2CK  H1   H  HCH2  0   0.238   3.3078   1.1846   0.1555
 2CK  H2   H  HCH2  0   0.196   2.3444   0.5156   1.4721
 2CK  H3   H  HCH2  0   0.241   1.1051   2.3939   0.5929
 2CK  H4   H  HCH2  0   0.243   1.3655   1.8865  -1.0639
 2CK  H5   H  HCR6  0   0.243  -1.3448   2.4667  -0.0829
 2CK  H6   H  HCR6  0   0.249  -3.4601   1.2058  -0.0517
 2CK  H7   H  HCR6  0   0.250  -3.4131  -1.2778   0.0345
 2CK  H8   H  HCR6  0   0.244  -1.2514  -2.4562   0.0847
 2CK  H9   H  HCH2  0   0.214   1.3725  -1.7795   1.1206
 2CK  H10  H  HCH2  0   0.244   1.1818  -2.3037  -0.5459
 2CK  H11  H  HNH1  0   0.358   3.2049  -1.0890  -0.2228

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
 2CK  CAA  CAB  aromatic  1.390  0.020  1.390
 2CK  CAA  CAC  aromatic  1.385  0.020  1.385
 2CK  CAB  CAD  aromatic  1.385  0.020  1.385
 2CK  CAC  CAI  aromatic  1.395  0.020  1.395
 2CK  CAD  CAJ  aromatic  1.394  0.020  1.394
 2CK  CAI  CAJ  aromatic  1.396  0.020  1.396
 2CK  CAI  CAF  single    1.507  0.020  1.507
 2CK  CAJ  CAG  single    1.507  0.020  1.507
 2CK  CAF  CAE  single    1.520  0.020  1.520
 2CK  CAG  NAH  single    1.448  0.020  1.448
 2CK  CAE  NAH  single    1.451  0.020  1.451
 2CK  CAE  H1   single    0.970  0.020  1.090
 2CK  CAE  H2   single    0.970  0.020  1.090
 2CK  CAF  H3   single    0.970  0.020  1.090
 2CK  CAF  H4   single    0.970  0.020  1.090
 2CK  CAC  H5   single    0.930  0.020  1.080
 2CK  CAA  H6   single    0.930  0.020  1.080
 2CK  CAB  H7   single    0.930  0.020  1.080
 2CK  CAD  H8   single    0.930  0.020  1.080
 2CK  CAG  H9   single    0.970  0.020  1.090
 2CK  CAG  H10  single    0.970  0.020  1.090
 2CK  NAH  H11  single    0.890  0.020  1.040

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
 2CK  H2   CAE  H1   107.05  3.000
 2CK  H2   CAE  NAH  112.56  3.000
 2CK  H1   CAE  NAH  109.11  3.000
 2CK  H2   CAE  CAF  109.55  3.000
 2CK  H1   CAE  CAF  110.00  3.000
 2CK  NAH  CAE  CAF  108.55  3.000
 2CK  H4   CAF  H3   106.50  3.000
 2CK  H4   CAF  CAI  109.32  3.000
 2CK  H3   CAF  CAI  110.05  3.000
 2CK  H4   CAF  CAE  109.15  3.000
 2CK  H3   CAF  CAE  110.14  3.000
 2CK  CAI  CAF  CAE  111.55  3.000
 2CK  CAJ  CAI  CAC  119.02  3.000
 2CK  CAJ  CAI  CAF  120.57  3.000
 2CK  CAC  CAI  CAF  120.40  3.000
 2CK  H5   CAC  CAA  119.58  3.000
 2CK  H5   CAC  CAI  119.16  3.000
 2CK  CAA  CAC  CAI  121.26  3.000
 2CK  H6   CAA  CAB  120.34  3.000
 2CK  H6   CAA  CAC  120.05  3.000
 2CK  CAB  CAA  CAC  119.60  3.000
 2CK  H7   CAB  CAD  120.03  3.000
 2CK  H7   CAB  CAA  120.42  3.000
 2CK  CAD  CAB  CAA  119.55  3.000
 2CK  H8   CAD  CAJ  119.30  3.000
 2CK  H8   CAD  CAB  119.59  3.000
 2CK  CAJ  CAD  CAB  121.11  3.000
 2CK  CAG  CAJ  CAD  119.76  3.000
 2CK  CAG  CAJ  CAI  120.76  3.000
 2CK  CAD  CAJ  CAI  119.46  3.000
 2CK  H10  CAG  H9   106.29  3.000
 2CK  H10  CAG  NAH  109.09  3.000
 2CK  H9   CAG  NAH  112.46  3.000
 2CK  H10  CAG  CAJ  109.57  3.000
 2CK  H9   CAG  CAJ  108.04  3.000
 2CK  NAH  CAG  CAJ  111.24  3.000
 2CK  H11  NAH  CAG  109.05  3.000
 2CK  H11  NAH  CAE  109.97  3.000
 2CK  CAG  NAH  CAE  111.01  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
 2CK  CONST_01  CAB  CAA  CAC  CAI    0.00   0.0  0
 2CK  CONST_02  CAB  CAD  CAJ  CAI    0.00   0.0  0
 2CK  CONST_03  CAD  CAB  CAA  CAC    0.00   0.0  0
 2CK  CONST_04  CAD  CAJ  CAI  CAC    0.00   0.0  0
 2CK  CONST_05  CAJ  CAD  CAB  CAA    0.00   0.0  0
 2CK  CONST_06  CAJ  CAI  CAC  CAA    0.00   0.0  0
 2CK  CONST_07  H5   CAC  CAI  CAF    0.00   0.0  0
 2CK  CONST_08  H6   CAA  CAC  CAI  180.00   0.0  0
 2CK  CONST_09  H8   CAD  CAJ  CAI  180.00   0.0  0
 2CK  CONST_10  H7   CAB  CAA  CAC  180.00   0.0  0
 2CK  Var_01    CAC  CAI  CAF  CAE  163.77  30.0  1
 2CK  Var_02    CAJ  CAG  NAH  CAE   53.80  30.0  1
 2CK  Var_03    CAG  NAH  CAE  CAF  -70.18  30.0  1
 2CK  Var_04    NAH  CAG  CAJ  CAI  -19.38  30.0  1
 2CK  Var_05    NAH  CAE  CAF  CAI   48.91  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
 2CK  plan-1  CAF  0.020
 2CK  plan-1  CAI  0.020
 2CK  plan-1  CAC  0.020
 2CK  plan-1  CAA  0.020
 2CK  plan-1  CAB  0.020
 2CK  plan-1  CAD  0.020
 2CK  plan-1  CAJ  0.020
 2CK  plan-1  CAG  0.020
 2CK  plan-1  H5   0.020
 2CK  plan-1  H6   0.020
 2CK  plan-1  H7   0.020
 2CK  plan-1  H8   0.020

