# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:21:42 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(N)ccnc1CN2CCc3cccc(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
 4X8  4X8  2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  40  20  .  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_4X8
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
 4X8  CAJ  C  CH2   0  -0.296  -0.2684   1.2907  -0.4723
 4X8  CAI  C  CH2   0  -0.494  -1.1722   1.6243   0.6987
 4X8  CAQ  C  CR6   0   0.062  -2.4761   0.8775   0.6313
 4X8  CAG  C  CR16  0  -0.339  -3.5662   1.3001   1.3915
 4X8  CAD  C  CR16  0  -0.255  -4.7630   0.6063   1.3293
 4X8  CAF  C  CR16  0  -0.341  -4.8925  -0.4965   0.4988
 4X8  CAO  C  CR6   0   0.264  -3.8125  -0.9296  -0.2721
 4X8  NAC  N  NH2   0  -0.864  -3.9219  -2.0615  -1.0633
 4X8  CAS  C  CR6   0  -0.005  -2.5873  -0.2426  -0.1868
 4X8  CAL  C  CH2   0  -0.310  -1.4183  -0.7381  -0.9936
 4X8  NAT  N  NT    0  -0.413  -0.1630  -0.1487  -0.5881
 4X8  CAK  C  CH2   0  -0.361   0.9116  -0.5857  -1.4561
 4X8  CAR  C  CR6   0   0.174   2.2741  -0.1809  -0.9481
 4X8  NAM  N  N     0  -0.448   2.9587   0.6381  -1.7494
 4X8  CAE  C  CR16  0  -0.095   4.1626   1.0308  -1.3493
 4X8  CAH  C  CR16  0  -0.397   4.7361   0.6544  -0.1552
 4X8  CAN  C  CR6   0   0.376   4.0255  -0.2046   0.6909
 4X8  NAB  N  NH2   0  -0.852   4.5730  -0.6422   1.8614
 4X8  CAP  C  CR6   0  -0.024   2.7538  -0.6464   0.2747
 4X8  CAA  C  CH3   0  -0.758   1.9962  -1.6014   1.1490
 4X8  H1   H  HCH2  0   0.197  -0.6495   1.7522  -1.4002
 4X8  H2   H  HCH2  0   0.248   0.7210   1.7141  -0.2951
 4X8  H3   H  HCH2  0   0.243  -0.6530   1.3676   1.6269
 4X8  H4   H  HCH2  0   0.241  -1.3605   2.6998   0.7348
 4X8  H5   H  HCR6  0   0.236  -3.4713   2.1726   2.0270
 4X8  H6   H  HCR6  0   0.245  -5.6104   0.9304   1.9206
 4X8  H7   H  HCR6  0   0.249  -5.8366  -1.0258   0.4408
 4X8  H8   H  HNH2  0   0.378  -4.8674  -2.3751  -1.2183
 4X8  H9   H  HNH2  0   0.380  -3.4108  -2.0440  -1.9322
 4X8  H10  H  HCH2  0   0.244  -1.3376  -1.8255  -0.8819
 4X8  H11  H  HCH2  0   0.205  -1.6175  -0.5603  -2.0698
 4X8  H13  H  HCH2  0   0.246   0.8581  -1.6772  -1.5311
 4X8  H14  H  HCH2  0   0.223   0.8025  -0.1976  -2.4810
 4X8  H15  H  HCR6  0   0.249   4.7018   1.6948  -2.0172
 4X8  H16  H  HCR6  0   0.263   5.7177   1.0189   0.1206
 4X8  H17  H  HNH2  0   0.389   5.3639  -0.1288   2.2138
 4X8  H18  H  HNH2  0   0.393   3.9495  -0.9517   2.5879
 4X8  H19  H  HCH3  0   0.238   2.6008  -2.4813   1.3815
 4X8  H20  H  HCH3  0   0.241   1.7199  -1.1401   2.1012
 4X8  H21  H  HCH3  0   0.268   1.0721  -1.9363   0.6911

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
 4X8  CAF  CAD  aromatic  1.387  0.020  1.387
 4X8  CAF  CAO  aromatic  1.396  0.020  1.396
 4X8  CAD  CAG  aromatic  1.385  0.020  1.385
 4X8  NAC  CAO  single    1.385  0.020  1.385
 4X8  CAO  CAS  aromatic  1.407  0.020  1.407
 4X8  CAG  CAQ  aromatic  1.395  0.020  1.395
 4X8  CAS  CAQ  aromatic  1.391  0.020  1.391
 4X8  CAS  CAL  single    1.504  0.020  1.504
 4X8  CAQ  CAI  single    1.504  0.020  1.504
 4X8  CAL  NAT  single    1.445  0.020  1.445
 4X8  CAI  CAJ  single    1.516  0.020  1.516
 4X8  CAJ  NAT  single    1.448  0.020  1.448
 4X8  NAT  CAK  single    1.449  0.020  1.449
 4X8  CAK  CAR  single    1.509  0.020  1.509
 4X8  CAA  CAP  single    1.500  0.020  1.500
 4X8  CAR  CAP  aromatic  1.394  0.020  1.394
 4X8  CAR  NAM  aromatic  1.335  0.020  1.335
 4X8  CAP  CAN  aromatic  1.409  0.020  1.409
 4X8  NAM  CAE  aromatic  1.328  0.020  1.328
 4X8  CAN  NAB  single    1.364  0.020  1.364
 4X8  CAN  CAH  aromatic  1.400  0.020  1.400
 4X8  CAE  CAH  aromatic  1.377  0.020  1.377
 4X8  CAJ  H1   single    0.970  0.020  1.090
 4X8  CAJ  H2   single    0.970  0.020  1.090
 4X8  CAI  H3   single    0.970  0.020  1.090
 4X8  CAI  H4   single    0.970  0.020  1.090
 4X8  CAG  H5   single    0.930  0.020  1.080
 4X8  CAD  H6   single    0.930  0.020  1.080
 4X8  CAF  H7   single    0.930  0.020  1.080
 4X8  NAC  H8   single    0.890  0.020  1.040
 4X8  NAC  H9   single    0.890  0.020  1.040
 4X8  CAL  H10  single    0.970  0.020  1.090
 4X8  CAL  H11  single    0.970  0.020  1.090
 4X8  CAK  H13  single    0.970  0.020  1.090
 4X8  CAK  H14  single    0.970  0.020  1.090
 4X8  CAE  H15  single    0.930  0.020  1.080
 4X8  CAH  H16  single    0.930  0.020  1.080
 4X8  NAB  H17  single    0.890  0.020  1.040
 4X8  NAB  H18  single    0.890  0.020  1.040
 4X8  CAA  H19  single    0.970  0.020  1.090
 4X8  CAA  H20  single    0.970  0.020  1.090
 4X8  CAA  H21  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
 4X8  H2   CAJ  H1   106.70  3.000
 4X8  H2   CAJ  NAT  109.45  3.000
 4X8  H1   CAJ  NAT  111.93  3.000
 4X8  H2   CAJ  CAI  109.25  3.000
 4X8  H1   CAJ  CAI  110.57  3.000
 4X8  NAT  CAJ  CAI  108.90  3.000
 4X8  H4   CAI  H3   106.54  3.000
 4X8  H4   CAI  CAQ  109.93  3.000
 4X8  H3   CAI  CAQ  109.45  3.000
 4X8  H4   CAI  CAJ  110.17  3.000
 4X8  H3   CAI  CAJ  108.70  3.000
 4X8  CAQ  CAI  CAJ  111.89  3.000
 4X8  CAS  CAQ  CAG  120.13  3.000
 4X8  CAS  CAQ  CAI  119.69  3.000
 4X8  CAG  CAQ  CAI  120.18  3.000
 4X8  H5   CAG  CAD  120.36  3.000
 4X8  H5   CAG  CAQ  119.69  3.000
 4X8  CAD  CAG  CAQ  119.95  3.000
 4X8  H6   CAD  CAF  119.47  3.000
 4X8  H6   CAD  CAG  120.12  3.000
 4X8  CAF  CAD  CAG  120.41  3.000
 4X8  H7   CAF  CAO  119.53  3.000
 4X8  H7   CAF  CAD  120.12  3.000
 4X8  CAO  CAF  CAD  120.36  3.000
 4X8  CAS  CAO  NAC  120.15  3.000
 4X8  CAS  CAO  CAF  119.25  3.000
 4X8  NAC  CAO  CAF  120.53  3.000
 4X8  H9   NAC  H8   110.39  3.000
 4X8  H9   NAC  CAO  115.97  3.000
 4X8  H8   NAC  CAO  114.58  3.000
 4X8  CAL  CAS  CAO  118.89  3.000
 4X8  CAL  CAS  CAQ  121.23  3.000
 4X8  CAO  CAS  CAQ  119.88  3.000
 4X8  H11  CAL  H10  105.74  3.000
 4X8  H11  CAL  NAT  111.29  3.000
 4X8  H10  CAL  NAT  108.19  3.000
 4X8  H11  CAL  CAS  109.15  3.000
 4X8  H10  CAL  CAS  109.23  3.000
 4X8  NAT  CAL  CAS  112.97  3.000
 4X8  CAK  NAT  CAL  110.68  3.000
 4X8  CAK  NAT  CAJ  113.69  3.000
 4X8  CAL  NAT  CAJ  111.39  3.000
 4X8  H14  CAK  H13  106.41  3.000
 4X8  H14  CAK  CAR  107.95  3.000
 4X8  H13  CAK  CAR  109.53  3.000
 4X8  H14  CAK  NAT  112.19  3.000
 4X8  H13  CAK  NAT  107.78  3.000
 4X8  CAR  CAK  NAT  112.77  3.000
 4X8  CAP  CAR  NAM  123.72  3.000
 4X8  NAM  CAR  CAK  115.18  3.000
 4X8  CAP  CAR  CAK  121.09  3.000
 4X8  CAE  NAM  CAR  117.75  3.000
 4X8  H15  CAE  CAH  119.61  3.000
 4X8  H15  CAE  NAM  116.48  3.000
 4X8  CAH  CAE  NAM  123.91  3.000
 4X8  H16  CAH  CAN  120.85  3.000
 4X8  H16  CAH  CAE  120.43  3.000
 4X8  CAN  CAH  CAE  118.72  3.000
 4X8  CAP  CAN  NAB  120.99  3.000
 4X8  NAB  CAN  CAH  120.78  3.000
 4X8  CAP  CAN  CAH  118.17  3.000
 4X8  H18  NAB  H17  113.01  3.000
 4X8  H18  NAB  CAN  118.00  3.000
 4X8  H17  NAB  CAN  116.87  3.000
 4X8  CAA  CAP  CAN  118.90  3.000
 4X8  CAN  CAP  CAR  117.71  3.000
 4X8  CAA  CAP  CAR  123.38  3.000
 4X8  H21  CAA  H20  106.42  3.000
 4X8  H21  CAA  H19  108.22  3.000
 4X8  H20  CAA  H19  107.11  3.000
 4X8  H21  CAA  CAP  112.39  3.000
 4X8  H20  CAA  CAP  111.50  3.000
 4X8  H19  CAA  CAP  110.93  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
 4X8  CONST_01  CAF  CAD  CAG  CAQ     0.00   0.0  0
 4X8  CONST_02  CAF  CAO  CAS  CAQ     0.00   0.0  0
 4X8  CONST_03  CAO  CAF  CAD  CAG     0.00   0.0  0
 4X8  CONST_04  CAO  CAS  CAQ  CAG     0.00   0.0  0
 4X8  CONST_05  CAS  CAO  CAF  CAD     0.00   0.0  0
 4X8  CONST_06  CAS  CAQ  CAG  CAD     0.00   0.0  0
 4X8  CONST_07  CAH  CAN  CAP  CAR     0.00   0.0  0
 4X8  CONST_08  CAH  CAE  NAM  CAR     0.00   0.0  0
 4X8  CONST_09  CAN  CAP  CAR  NAM     0.00   0.0  0
 4X8  CONST_10  CAN  CAH  CAE  NAM     0.00   0.0  0
 4X8  CONST_11  CAP  CAR  NAM  CAE     0.00   0.0  0
 4X8  CONST_12  CAP  CAN  CAH  CAE     0.00   0.0  0
 4X8  CONST_13  NAC  CAO  CAS  CAQ   180.00   0.0  0
 4X8  CONST_14  NAC  CAO  CAF  CAD   180.00   0.0  0
 4X8  CONST_15  CAL  CAS  CAO  NAC     0.00   0.0  0
 4X8  CONST_16  CAN  CAP  CAR  CAK   180.00   0.0  0
 4X8  CONST_17  CAE  NAM  CAR  CAK   180.00   0.0  0
 4X8  CONST_18  NAB  CAN  CAP  CAR   180.00   0.0  0
 4X8  CONST_19  CAA  CAP  CAR  NAM   180.00   0.0  0
 4X8  CONST_20  NAB  CAN  CAH  CAE   180.00   0.0  0
 4X8  CONST_21  CAA  CAP  CAN  CAH   180.00   0.0  0
 4X8  CONST_22  H5   CAG  CAQ  CAI     0.00   0.0  0
 4X8  CONST_23  H6   CAD  CAG  CAQ   180.00   0.0  0
 4X8  CONST_24  H7   CAF  CAD  CAG   180.00   0.0  0
 4X8  CONST_25  H15  CAE  NAM  CAR   180.00   0.0  0
 4X8  CONST_26  H16  CAH  CAE  NAM   180.00   0.0  0
 4X8  Var_01    CAG  CAQ  CAI  CAJ  -162.76  30.0  1
 4X8  Var_02    CAS  CAL  NAT  CAJ   -48.39  30.0  1
 4X8  Var_03    CAL  NAT  CAJ  CAI    68.04  30.0  1
 4X8  Var_04    NAT  CAL  CAS  CAQ    13.66  30.0  1
 4X8  Var_05    NAT  CAJ  CAI  CAQ   -50.80  30.0  1
 4X8  Var_06    CAR  CAK  NAT  CAJ    63.00  30.0  3
 4X8  Var_07    CAP  CAR  CAK  NAT    62.11  30.0  2
 4X8  Var_08    H19  CAA  CAP  CAR   125.21  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
 4X8  plan-1  CAK  0.020
 4X8  plan-1  CAR  0.020
 4X8  plan-1  NAM  0.020
 4X8  plan-1  CAE  0.020
 4X8  plan-1  CAH  0.020
 4X8  plan-1  CAN  0.020
 4X8  plan-1  NAB  0.020
 4X8  plan-1  CAP  0.020
 4X8  plan-1  CAA  0.020
 4X8  plan-1  H15  0.020
 4X8  plan-1  H16  0.020
 4X8  plan-2  CAI  0.020
 4X8  plan-2  CAQ  0.020
 4X8  plan-2  CAG  0.020
 4X8  plan-2  CAD  0.020
 4X8  plan-2  CAF  0.020
 4X8  plan-2  CAO  0.020
 4X8  plan-2  NAC  0.020
 4X8  plan-2  CAS  0.020
 4X8  plan-2  CAL  0.020
 4X8  plan-2  H5   0.020
 4X8  plan-2  H6   0.020
 4X8  plan-2  H7   0.020
 4X8  plan-3  CAO  0.020
 4X8  plan-3  NAC  0.020
 4X8  plan-3  H8   0.020
 4X8  plan-3  H9   0.020
 4X8  plan-4  CAN  0.020
 4X8  plan-4  NAB  0.020
 4X8  plan-4  H17  0.020
 4X8  plan-4  H18  0.020

