# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 09:41:24 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc[nH]c1CN2CCc3cccc(N)c3C2
#
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
 2L2  2L2  2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  36  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2L2
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
 2L2  CAH  C  CH2   0  -0.297   0.2642   1.1575  -0.6349
 2L2  CAG  C  CH2   0  -0.495  -0.7284   1.7666   0.3363
 2L2  CAO  C  CR6   0   0.061  -2.0289   1.0108   0.3539
 2L2  CAE  C  CR16  0  -0.339  -3.1745   1.6003   0.8878
 2L2  CAC  C  CR16  0  -0.255  -4.3714   0.9038   0.8950
 2L2  CAD  C  CR16  0  -0.341  -4.4437  -0.3722   0.3577
 2L2  CAM  C  CR6   0   0.264  -3.3070  -0.9757  -0.1828
 2L2  NAB  N  NH2   0  -0.863  -3.3662  -2.2683  -0.6773
 2L2  CAQ  C  CR6   0  -0.005  -2.0841  -0.2797  -0.1644
 2L2  CAJ  C  CH2   0  -0.315  -0.8588  -0.9475  -0.7274
 2L2  NAR  N  NT    0  -0.411   0.3646  -0.2634  -0.3766
 2L2  CAI  C  CH2   0  -0.355   1.5051  -0.8900  -1.0163
 2L2  CAP  C  CR5   0   0.261   2.8022  -0.3872  -0.4782
 2L2  NAL  N  NR15  0  -0.606   3.7594   0.2080  -1.2552
 2L2  CAF  C  CR15  0   0.069   4.7907   0.5395  -0.4582
 2L2  NAK  N  N     0  -0.461   4.5605   0.2004   0.7853
 2L2  CAN  C  CR5   0   0.088   3.3205  -0.3808   0.7908
 2L2  CAA  C  CH3   0  -0.740   2.6950  -0.9097   2.0350
 2L2  H1   H  HCH2  0   0.198  -0.0403   1.3621  -1.6762
 2L2  H2   H  HCH2  0   0.250   1.2413   1.6202  -0.4906
 2L2  H3   H  HCH2  0   0.244  -0.2900   1.7661   1.3388
 2L2  H4   H  HCH2  0   0.241  -0.9101   2.8124   0.0781
 2L2  H5   H  HCR6  0   0.236  -3.1230   2.6052   1.2902
 2L2  H6   H  HCR6  0   0.246  -5.2633   1.3590   1.3069
 2L2  H7   H  HCR6  0   0.249  -5.3872  -0.9059   0.3458
 2L2  H8   H  HNH2  0   0.378  -4.2993  -2.6049  -0.8569
 2L2  H9   H  HNH2  0   0.381  -2.7645  -2.4696  -1.4604
 2L2  H10  H  HCH2  0   0.247  -0.7967  -1.9750  -0.3513
 2L2  H11  H  HCH2  0   0.205  -0.9727  -1.0358  -1.8270
 2L2  H13  H  HCH2  0   0.254   1.4314  -1.9671  -0.8386
 2L2  H14  H  HCH2  0   0.221   1.4877  -0.7642  -2.1128
 2L2  H15  H  HNR5  0   0.412   3.7025   0.3713  -2.2482
 2L2  H16  H  HCR5  0   0.271   5.6794   1.0243  -0.8322
 2L2  H18  H  HCH3  0   0.232   3.2550  -1.7555   2.4389
 2L2  H19  H  HCH3  0   0.234   2.6552  -0.1472   2.8150
 2L2  H20  H  HCH3  0   0.242   1.6744  -1.2361   1.8435

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
 2L2  CAD  CAC  aromatic  1.386  0.020  1.386
 2L2  CAD  CAM  aromatic  1.396  0.020  1.396
 2L2  CAC  CAE  aromatic  1.385  0.020  1.385
 2L2  NAB  CAM  single    1.385  0.020  1.385
 2L2  CAM  CAQ  aromatic  1.407  0.020  1.407
 2L2  CAE  CAO  aromatic  1.395  0.020  1.395
 2L2  CAQ  CAO  aromatic  1.392  0.020  1.392
 2L2  CAQ  CAJ  single    1.505  0.020  1.505
 2L2  CAO  CAG  single    1.504  0.020  1.504
 2L2  CAJ  NAR  single    1.445  0.020  1.445
 2L2  CAG  CAH  single    1.516  0.020  1.516
 2L2  CAH  NAR  single    1.448  0.020  1.448
 2L2  NAR  CAI  single    1.450  0.020  1.450
 2L2  CAI  CAP  single    1.492  0.020  1.492
 2L2  CAA  CAN  single    1.490  0.020  1.490
 2L2  CAP  CAN  aromatic  1.371  0.020  1.371
 2L2  CAP  NAL  aromatic  1.369  0.020  1.369
 2L2  CAN  NAK  aromatic  1.369  0.020  1.369
 2L2  NAL  CAF  aromatic  1.345  0.020  1.345
 2L2  NAK  CAF  aromatic  1.309  0.020  1.309
 2L2  CAH  H1   single    0.970  0.020  1.090
 2L2  CAH  H2   single    0.970  0.020  1.090
 2L2  CAG  H3   single    0.970  0.020  1.090
 2L2  CAG  H4   single    0.970  0.020  1.090
 2L2  CAE  H5   single    0.930  0.020  1.080
 2L2  CAC  H6   single    0.930  0.020  1.080
 2L2  CAD  H7   single    0.930  0.020  1.080
 2L2  NAB  H8   single    0.890  0.020  1.040
 2L2  NAB  H9   single    0.890  0.020  1.040
 2L2  CAJ  H10  single    0.970  0.020  1.090
 2L2  CAJ  H11  single    0.970  0.020  1.090
 2L2  CAI  H13  single    0.970  0.020  1.090
 2L2  CAI  H14  single    0.970  0.020  1.090
 2L2  NAL  H15  single    0.860  0.020  1.020
 2L2  CAF  H16  single    0.930  0.020  1.080
 2L2  CAA  H18  single    0.970  0.020  1.090
 2L2  CAA  H19  single    0.970  0.020  1.090
 2L2  CAA  H20  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
 2L2  H2   CAH  H1   107.05  3.000
 2L2  H2   CAH  NAR  109.31  3.000
 2L2  H1   CAH  NAR  111.67  3.000
 2L2  H2   CAH  CAG  109.35  3.000
 2L2  H1   CAH  CAG  110.43  3.000
 2L2  NAR  CAH  CAG  108.99  3.000
 2L2  H4   CAG  H3   106.48  3.000
 2L2  H4   CAG  CAO  109.87  3.000
 2L2  H3   CAG  CAO  109.60  3.000
 2L2  H4   CAG  CAH  110.00  3.000
 2L2  H3   CAG  CAH  108.92  3.000
 2L2  CAO  CAG  CAH  111.82  3.000
 2L2  CAQ  CAO  CAE  120.13  3.000
 2L2  CAQ  CAO  CAG  119.72  3.000
 2L2  CAE  CAO  CAG  120.15  3.000
 2L2  H5   CAE  CAC  120.37  3.000
 2L2  H5   CAE  CAO  119.67  3.000
 2L2  CAC  CAE  CAO  119.96  3.000
 2L2  H6   CAC  CAD  119.43  3.000
 2L2  H6   CAC  CAE  120.17  3.000
 2L2  CAD  CAC  CAE  120.40  3.000
 2L2  H7   CAD  CAM  119.45  3.000
 2L2  H7   CAD  CAC  120.18  3.000
 2L2  CAM  CAD  CAC  120.36  3.000
 2L2  CAQ  CAM  NAB  120.22  3.000
 2L2  CAQ  CAM  CAD  119.26  3.000
 2L2  NAB  CAM  CAD  120.45  3.000
 2L2  H9   NAB  H8   110.33  3.000
 2L2  H9   NAB  CAM  115.99  3.000
 2L2  H8   NAB  CAM  114.50  3.000
 2L2  CAJ  CAQ  CAM  118.90  3.000
 2L2  CAJ  CAQ  CAO  121.23  3.000
 2L2  CAM  CAQ  CAO  119.86  3.000
 2L2  H11  CAJ  H10  105.75  3.000
 2L2  H11  CAJ  NAR  111.43  3.000
 2L2  H10  CAJ  NAR  108.21  3.000
 2L2  H11  CAJ  CAQ  108.83  3.000
 2L2  H10  CAJ  CAQ  109.50  3.000
 2L2  NAR  CAJ  CAQ  112.86  3.000
 2L2  CAI  NAR  CAJ  110.75  3.000
 2L2  CAI  NAR  CAH  113.58  3.000
 2L2  CAJ  NAR  CAH  111.26  3.000
 2L2  H14  CAI  H13  105.81  3.000
 2L2  H14  CAI  CAP  109.49  3.000
 2L2  H13  CAI  CAP  109.38  3.000
 2L2  H14  CAI  NAR  112.13  3.000
 2L2  H13  CAI  NAR  107.51  3.000
 2L2  CAP  CAI  NAR  112.28  3.000
 2L2  CAN  CAP  NAL  105.02  3.000
 2L2  NAL  CAP  CAI  123.35  3.000
 2L2  CAN  CAP  CAI  131.63  3.000
 2L2  H15  NAL  CAF  125.96  3.000
 2L2  H15  NAL  CAP  126.17  3.000
 2L2  CAF  NAL  CAP  107.88  3.000
 2L2  H16  CAF  NAK  126.18  3.000
 2L2  H16  CAF  NAL  122.47  3.000
 2L2  NAK  CAF  NAL  111.35  3.000
 2L2  CAN  NAK  CAF  105.84  3.000
 2L2  CAA  CAN  NAK  122.30  3.000
 2L2  NAK  CAN  CAP  109.91  3.000
 2L2  CAA  CAN  CAP  127.79  3.000
 2L2  H20  CAA  H19  107.52  3.000
 2L2  H20  CAA  H18  108.29  3.000
 2L2  H19  CAA  H18  107.18  3.000
 2L2  H20  CAA  CAN  110.69  3.000
 2L2  H19  CAA  CAN  111.35  3.000
 2L2  H18  CAA  CAN  111.63  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
 2L2  CONST_01  CAD  CAC  CAE  CAO     0.00   0.0  0
 2L2  CONST_02  CAD  CAM  CAQ  CAO     0.00   0.0  0
 2L2  CONST_03  CAM  CAD  CAC  CAE     0.00   0.0  0
 2L2  CONST_04  CAM  CAQ  CAO  CAE     0.00   0.0  0
 2L2  CONST_05  CAQ  CAM  CAD  CAC     0.00   0.0  0
 2L2  CONST_06  CAQ  CAO  CAE  CAC     0.00   0.0  0
 2L2  CONST_07  CAF  NAK  CAN  CAP     0.00   0.0  0
 2L2  CONST_08  NAK  CAF  NAL  CAP     0.00   0.0  0
 2L2  CONST_09  NAK  CAN  CAP  NAL     0.00   0.0  0
 2L2  CONST_10  CAN  NAK  CAF  NAL     0.00   0.0  0
 2L2  CONST_11  CAN  CAP  NAL  CAF     0.00   0.0  0
 2L2  CONST_12  NAB  CAM  CAQ  CAO   180.00   0.0  0
 2L2  CONST_13  NAB  CAM  CAD  CAC   180.00   0.0  0
 2L2  CONST_14  CAJ  CAQ  CAM  NAB     0.00   0.0  0
 2L2  CONST_15  NAK  CAN  CAP  CAI   180.00   0.0  0
 2L2  CONST_16  CAF  NAL  CAP  CAI   180.00   0.0  0
 2L2  CONST_17  CAA  CAN  CAP  NAL   180.00   0.0  0
 2L2  CONST_18  CAA  CAN  NAK  CAF   180.00   0.0  0
 2L2  CONST_19  H5   CAE  CAO  CAG     0.00   0.0  0
 2L2  CONST_20  H6   CAC  CAE  CAO   180.00   0.0  0
 2L2  CONST_21  H7   CAD  CAC  CAE   180.00   0.0  0
 2L2  CONST_22  H16  CAF  NAL  CAP   180.00   0.0  0
 2L2  CONST_23  H15  NAL  CAF  NAK   180.00   0.0  0
 2L2  Var_01    CAE  CAO  CAG  CAH  -162.60  30.0  1
 2L2  Var_02    CAQ  CAJ  NAR  CAH   -48.75  30.0  1
 2L2  Var_03    CAJ  NAR  CAH  CAG    68.25  30.0  1
 2L2  Var_04    NAR  CAJ  CAQ  CAO    14.02  30.0  1
 2L2  Var_05    NAR  CAH  CAG  CAO   -50.69  30.0  1
 2L2  Var_06    CAP  CAI  NAR  CAH    65.04  30.0  3
 2L2  Var_07    CAN  CAP  CAI  NAR    58.15  30.0  2
 2L2  Var_08    H18  CAA  CAN  CAP   114.69  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
 2L2  plan-1  CAI  0.020
 2L2  plan-1  CAP  0.020
 2L2  plan-1  NAL  0.020
 2L2  plan-1  CAF  0.020
 2L2  plan-1  NAK  0.020
 2L2  plan-1  CAN  0.020
 2L2  plan-1  CAA  0.020
 2L2  plan-1  H15  0.020
 2L2  plan-1  H16  0.020
 2L2  plan-2  CAG  0.020
 2L2  plan-2  CAO  0.020
 2L2  plan-2  CAE  0.020
 2L2  plan-2  CAC  0.020
 2L2  plan-2  CAD  0.020
 2L2  plan-2  CAM  0.020
 2L2  plan-2  NAB  0.020
 2L2  plan-2  CAQ  0.020
 2L2  plan-2  CAJ  0.020
 2L2  plan-2  H5   0.020
 2L2  plan-2  H6   0.020
 2L2  plan-2  H7   0.020
 2L2  plan-3  CAM  0.020
 2L2  plan-3  NAB  0.020
 2L2  plan-3  H8   0.020
 2L2  plan-3  H9   0.020

