# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:32:45 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CNCc2ccccc12
#
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
 4WT  4WT  4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline  ligand  27  12  .  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_4WT
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
 4WT  CAH  C  CH2   0  -0.279  -2.0651  -0.5476  -0.4750
 4WT  NAI  N  NH1   0  -0.598  -1.6138  -1.7046   0.2663
 4WT  CAG  C  CH2   0  -0.342  -0.2969  -2.1019  -0.1775
 4WT  CAJ  C  CR6   0   0.019   0.6655  -0.9473  -0.0907
 4WT  CAE  C  CR16  0  -0.291   2.0357  -1.2066  -0.0764
 4WT  CAC  C  CR16  0  -0.265   2.9597  -0.1787  -0.0008
 4WT  CAD  C  CR16  0  -0.258   2.5124   1.1352   0.0690
 4WT  CAF  C  CR16  0  -0.310   1.1526   1.3986   0.0519
 4WT  CAK  C  CR6   0   0.166   0.2096   0.3724  -0.0405
 4WT  CAL  C  CT    0  -0.162  -1.2779   0.6965  -0.0530
 4WT  CAB  C  CH3   0  -0.650  -1.5925   1.8129  -1.0520
 4WT  CAA  C  CH3   0  -0.631  -1.7070   1.1273   1.3538
 4WT  H1   H  HCH2  0   0.199  -1.9639  -0.6834  -1.5661
 4WT  H2   H  HCH2  0   0.234  -3.1266  -0.3847  -0.2740
 4WT  H3   H  HNH1  0   0.358  -2.2589  -2.4721   0.1370
 4WT  H5   H  HCH2  0   0.244   0.0638  -2.9241   0.4457
 4WT  H6   H  HCH2  0   0.213  -0.2956  -2.4784  -1.2146
 4WT  H7   H  HCR6  0   0.243   2.3789  -2.2348  -0.1172
 4WT  H8   H  HCR6  0   0.249   4.0197  -0.3981   0.0127
 4WT  H9   H  HCR6  0   0.249   3.2207   1.9507   0.1375
 4WT  H10  H  HCR6  0   0.242   0.8182   2.4276   0.1124
 4WT  H11  H  HCH3  0   0.229  -1.2365   1.5630  -2.0529
 4WT  H12  H  HCH3  0   0.230  -2.6720   1.9690  -1.1100
 4WT  H13  H  HCH3  0   0.231  -1.1454   2.7648  -0.7643
 4WT  H14  H  HCH3  0   0.226  -1.1287   1.9864   1.6980
 4WT  H15  H  HCH3  0   0.222  -2.7619   1.4118   1.3626
 4WT  H16  H  HCH3  0   0.230  -1.5674   0.3165   2.0687

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
 4WT  CAD  CAC  aromatic  1.390  0.020  1.390
 4WT  CAD  CAF  aromatic  1.385  0.020  1.385
 4WT  CAC  CAE  aromatic  1.384  0.020  1.384
 4WT  CAF  CAK  aromatic  1.397  0.020  1.397
 4WT  CAE  CAJ  aromatic  1.395  0.020  1.395
 4WT  CAB  CAL  single    1.531  0.020  1.531
 4WT  CAK  CAJ  aromatic  1.397  0.020  1.397
 4WT  CAK  CAL  single    1.522  0.020  1.522
 4WT  CAJ  CAG  single    1.506  0.020  1.506
 4WT  CAL  CAA  single    1.533  0.020  1.533
 4WT  CAL  CAH  single    1.531  0.020  1.531
 4WT  CAG  NAI  single    1.445  0.020  1.445
 4WT  CAH  NAI  single    1.446  0.020  1.446
 4WT  CAH  H1   single    0.970  0.020  1.090
 4WT  CAH  H2   single    0.970  0.020  1.090
 4WT  NAI  H3   single    0.890  0.020  1.040
 4WT  CAG  H5   single    0.970  0.020  1.090
 4WT  CAG  H6   single    0.970  0.020  1.090
 4WT  CAE  H7   single    0.930  0.020  1.080
 4WT  CAC  H8   single    0.930  0.020  1.080
 4WT  CAD  H9   single    0.930  0.020  1.080
 4WT  CAF  H10  single    0.930  0.020  1.080
 4WT  CAB  H11  single    0.970  0.020  1.090
 4WT  CAB  H12  single    0.970  0.020  1.090
 4WT  CAB  H13  single    0.970  0.020  1.090
 4WT  CAA  H14  single    0.970  0.020  1.090
 4WT  CAA  H15  single    0.970  0.020  1.090
 4WT  CAA  H16  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
 4WT  H2   CAH  H1   106.81  3.000
 4WT  H2   CAH  CAL  109.12  3.000
 4WT  H1   CAH  CAL  108.98  3.000
 4WT  H2   CAH  NAI  109.15  3.000
 4WT  H1   CAH  NAI  112.30  3.000
 4WT  CAL  CAH  NAI  110.38  3.000
 4WT  H3   NAI  CAG  109.48  3.000
 4WT  H3   NAI  CAH  110.04  3.000
 4WT  CAG  NAI  CAH  110.29  3.000
 4WT  H6   CAG  H5   106.20  3.000
 4WT  H6   CAG  CAJ  108.37  3.000
 4WT  H5   CAG  CAJ  109.46  3.000
 4WT  H6   CAG  NAI  112.55  3.000
 4WT  H5   CAG  NAI  109.41  3.000
 4WT  CAJ  CAG  NAI  110.73  3.000
 4WT  CAK  CAJ  CAE  119.73  3.000
 4WT  CAK  CAJ  CAG  121.19  3.000
 4WT  CAE  CAJ  CAG  119.08  3.000
 4WT  H7   CAE  CAC  119.65  3.000
 4WT  H7   CAE  CAJ  119.12  3.000
 4WT  CAC  CAE  CAJ  121.22  3.000
 4WT  H8   CAC  CAD  120.41  3.000
 4WT  H8   CAC  CAE  120.25  3.000
 4WT  CAD  CAC  CAE  119.33  3.000
 4WT  H9   CAD  CAF  120.00  3.000
 4WT  H9   CAD  CAC  120.32  3.000
 4WT  CAF  CAD  CAC  119.68  3.000
 4WT  H10  CAF  CAK  119.54  3.000
 4WT  H10  CAF  CAD  118.87  3.000
 4WT  CAK  CAF  CAD  121.59  3.000
 4WT  CAL  CAK  CAF  120.25  3.000
 4WT  CAL  CAK  CAJ  121.31  3.000
 4WT  CAF  CAK  CAJ  118.43  3.000
 4WT  CAA  CAL  CAB  109.66  3.000
 4WT  CAA  CAL  CAK  109.02  3.000
 4WT  CAB  CAL  CAK  111.19  3.000
 4WT  CAA  CAL  CAH  109.72  3.000
 4WT  CAK  CAL  CAH  109.36  3.000
 4WT  CAB  CAL  CAH  107.88  3.000
 4WT  H13  CAB  H12  107.12  3.000
 4WT  H13  CAB  H11  107.95  3.000
 4WT  H12  CAB  H11  107.84  3.000
 4WT  H13  CAB  CAL  112.36  3.000
 4WT  H12  CAB  CAL  110.00  3.000
 4WT  H11  CAB  CAL  111.38  3.000
 4WT  H16  CAA  H15  108.19  3.000
 4WT  H16  CAA  H14  108.11  3.000
 4WT  H15  CAA  H14  107.71  3.000
 4WT  H16  CAA  CAL  110.92  3.000
 4WT  H15  CAA  CAL  110.54  3.000
 4WT  H14  CAA  CAL  111.25  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
 4WT  CONST_01  CAD  CAC  CAE  CAJ    0.00   0.0  0
 4WT  CONST_02  CAD  CAF  CAK  CAJ    0.00   0.0  0
 4WT  CONST_03  CAF  CAD  CAC  CAE    0.00   0.0  0
 4WT  CONST_04  CAF  CAK  CAJ  CAE    0.00   0.0  0
 4WT  CONST_05  CAK  CAF  CAD  CAC    0.00   0.0  0
 4WT  CONST_06  CAK  CAJ  CAE  CAC    0.00   0.0  0
 4WT  CONST_07  H7   CAE  CAJ  CAG    0.00   0.0  0
 4WT  CONST_08  H8   CAC  CAE  CAJ  180.00   0.0  0
 4WT  CONST_09  H10  CAF  CAK  CAJ  180.00   0.0  0
 4WT  CONST_10  H9   CAD  CAC  CAE  180.00   0.0  0
 4WT  Var_01    CAF  CAK  CAL  CAH  167.31  30.0  1
 4WT  Var_02    CAJ  CAG  NAI  CAH   54.68  30.0  1
 4WT  Var_03    CAE  CAJ  CAG  NAI  160.64  30.0  1
 4WT  Var_04    CAK  CAL  CAH  NAI   47.74  30.0  1
 4WT  Var_05    CAL  CAH  NAI  CAG  -71.35  30.0  1
 4WT  Var_06    H11  CAB  CAL  CAH  -64.40  30.0  3
 4WT  Var_07    H14  CAA  CAL  CAH  177.44  30.0  3

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
 4WT  plan-1  CAG  0.020
 4WT  plan-1  CAJ  0.020
 4WT  plan-1  CAE  0.020
 4WT  plan-1  CAC  0.020
 4WT  plan-1  CAD  0.020
 4WT  plan-1  CAF  0.020
 4WT  plan-1  CAK  0.020
 4WT  plan-1  CAL  0.020
 4WT  plan-1  H7   0.020
 4WT  plan-1  H8   0.020
 4WT  plan-1  H9   0.020
 4WT  plan-1  H10  0.020

