# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:34:07 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2c(N)cccc2C1
#
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
 4X6  4X6  2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine  ligand  26  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 PERFECT
;

data_comp_4X6
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
 4X6  CAG  C  CH2   0  -0.286   1.9040   1.1853   0.3709
 4X6  CAF  C  CH2   0  -0.509   0.4990   1.5944  -0.0355
 4X6  CAK  C  CR6   0   0.021  -0.4583   0.4342  -0.0308
 4X6  CAI  C  CR6   0   0.259  -1.8452   0.6598  -0.1332
 4X6  NAB  N  NH2   0  -0.859  -2.3381   1.9405  -0.3035
 4X6  CAD  C  CR16  0  -0.344  -2.7182  -0.4306  -0.1243
 4X6  CAC  C  CR16  0  -0.257  -2.2267  -1.7233  -0.0363
 4X6  CAE  C  CR16  0  -0.333  -0.8631  -1.9508   0.0422
 4X6  CAJ  C  CR6   0   0.039   0.0186  -0.8711   0.0425
 4X6  CAH  C  CH2   0  -0.311   1.4980  -1.1379   0.1368
 4X6  NAL  N  NT    0  -0.416   2.2957  -0.0231  -0.3240
 4X6  CAA  C  CH3   0  -0.520   3.7053  -0.3030  -0.1751
 4X6  H1   H  HCH2  0   0.240   2.6019   1.9858   0.1176
 4X6  H2   H  HCH2  0   0.196   1.9569   1.0542   1.4661
 4X6  H3   H  HCH2  0   0.235   0.1643   2.3807   0.6491
 4X6  H4   H  HCH2  0   0.246   0.5216   2.0511  -1.0310
 4X6  H5   H  HNH2  0   0.378  -1.8041   2.6863   0.1127
 4X6  H6   H  HNH2  0   0.377  -3.3201   2.0477  -0.1032
 4X6  H7   H  HCR6  0   0.248  -3.7866  -0.2601  -0.1904
 4X6  H8   H  HCR6  0   0.246  -2.9187  -2.5560  -0.0358
 4X6  H9   H  HCR6  0   0.235  -0.4790  -2.9628   0.0969
 4X6  H10  H  HCH2  0   0.207   1.7440  -1.4010   1.1830
 4X6  H11  H  HCH2  0   0.247   1.7443  -2.0196  -0.4616
 4X6  H13  H  HCH3  0   0.192   4.0078  -0.4687   0.8712
 4X6  H14  H  HCH3  0   0.233   3.9709  -1.1971  -0.7415
 4X6  H15  H  HCH3  0   0.236   4.2955   0.5271  -0.5656

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
 4X6  CAD  CAC  aromatic  1.386  0.020  1.386
 4X6  CAD  CAI  aromatic  1.397  0.020  1.397
 4X6  CAC  CAE  aromatic  1.385  0.020  1.385
 4X6  NAB  CAI  single    1.383  0.020  1.383
 4X6  CAI  CAK  aromatic  1.409  0.020  1.409
 4X6  CAE  CAJ  aromatic  1.394  0.020  1.394
 4X6  CAK  CAJ  aromatic  1.392  0.020  1.392
 4X6  CAK  CAF  single    1.504  0.020  1.504
 4X6  CAJ  CAH  single    1.506  0.020  1.506
 4X6  CAF  CAG  single    1.519  0.020  1.519
 4X6  CAH  NAL  single    1.446  0.020  1.446
 4X6  CAG  NAL  single    1.448  0.020  1.448
 4X6  NAL  CAA  single    1.445  0.020  1.445
 4X6  CAG  H1   single    0.970  0.020  1.090
 4X6  CAG  H2   single    0.970  0.020  1.090
 4X6  CAF  H3   single    0.970  0.020  1.090
 4X6  CAF  H4   single    0.970  0.020  1.090
 4X6  NAB  H5   single    0.890  0.020  1.040
 4X6  NAB  H6   single    0.890  0.020  1.040
 4X6  CAD  H7   single    0.930  0.020  1.080
 4X6  CAC  H8   single    0.930  0.020  1.080
 4X6  CAE  H9   single    0.930  0.020  1.080
 4X6  CAH  H10  single    0.970  0.020  1.090
 4X6  CAH  H11  single    0.970  0.020  1.090
 4X6  CAA  H13  single    0.970  0.020  1.090
 4X6  CAA  H14  single    0.970  0.020  1.090
 4X6  CAA  H15  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
 4X6  H2   CAG  H1   106.65  3.000
 4X6  H2   CAG  NAL  111.34  3.000
 4X6  H1   CAG  NAL  109.12  3.000
 4X6  H2   CAG  CAF  109.98  3.000
 4X6  H1   CAG  CAF  109.38  3.000
 4X6  NAL  CAG  CAF  110.28  3.000
 4X6  H4   CAF  H3   105.97  3.000
 4X6  H4   CAF  CAK  109.73  3.000
 4X6  H3   CAF  CAK  110.94  3.000
 4X6  H4   CAF  CAG  109.65  3.000
 4X6  H3   CAF  CAG  107.99  3.000
 4X6  CAK  CAF  CAG  112.35  3.000
 4X6  CAJ  CAK  CAI  119.43  3.000
 4X6  CAJ  CAK  CAF  120.37  3.000
 4X6  CAI  CAK  CAF  120.18  3.000
 4X6  CAD  CAI  NAB  120.06  3.000
 4X6  NAB  CAI  CAK  120.54  3.000
 4X6  CAD  CAI  CAK  119.33  3.000
 4X6  H6   NAB  H5   110.84  3.000
 4X6  H6   NAB  CAI  114.92  3.000
 4X6  H5   NAB  CAI  116.48  3.000
 4X6  H7   CAD  CAC  120.01  3.000
 4X6  H7   CAD  CAI  119.53  3.000
 4X6  CAC  CAD  CAI  120.46  3.000
 4X6  H8   CAC  CAE  120.20  3.000
 4X6  H8   CAC  CAD  119.40  3.000
 4X6  CAE  CAC  CAD  120.41  3.000
 4X6  H9   CAE  CAJ  119.94  3.000
 4X6  H9   CAE  CAC  120.35  3.000
 4X6  CAJ  CAE  CAC  119.71  3.000
 4X6  CAH  CAJ  CAE  118.95  3.000
 4X6  CAH  CAJ  CAK  120.40  3.000
 4X6  CAE  CAJ  CAK  120.64  3.000
 4X6  H11  CAH  H10  106.00  3.000
 4X6  H11  CAH  NAL  108.84  3.000
 4X6  H10  CAH  NAL  111.22  3.000
 4X6  H11  CAH  CAJ  109.26  3.000
 4X6  H10  CAH  CAJ  108.64  3.000
 4X6  NAL  CAH  CAJ  112.66  3.000
 4X6  CAA  NAL  CAH  110.85  3.000
 4X6  CAA  NAL  CAG  112.09  3.000
 4X6  CAH  NAL  CAG  109.95  3.000
 4X6  H15  CAA  H14  107.82  3.000
 4X6  H15  CAA  H13  107.81  3.000
 4X6  H14  CAA  H13  107.63  3.000
 4X6  H15  CAA  NAL  110.09  3.000
 4X6  H14  CAA  NAL  110.04  3.000
 4X6  H13  CAA  NAL  113.26  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
 4X6  CONST_01  CAC  CAD  CAI  CAK    0.00   0.0  0
 4X6  CONST_02  CAC  CAE  CAJ  CAK    0.00   0.0  0
 4X6  CONST_03  CAE  CAC  CAD  CAI    0.00   0.0  0
 4X6  CONST_04  CAE  CAJ  CAK  CAI    0.00   0.0  0
 4X6  CONST_05  CAJ  CAE  CAC  CAD    0.00   0.0  0
 4X6  CONST_06  CAJ  CAK  CAI  CAD    0.00   0.0  0
 4X6  CONST_07  NAB  CAI  CAK  CAF    0.00   0.0  0
 4X6  CONST_08  CAC  CAD  CAI  NAB  180.00   0.0  0
 4X6  CONST_09  CAJ  CAK  CAI  NAB  180.00   0.0  0
 4X6  CONST_10  H7   CAD  CAI  CAK  180.00   0.0  0
 4X6  CONST_11  H9   CAE  CAJ  CAK  180.00   0.0  0
 4X6  CONST_12  H8   CAC  CAD  CAI  180.00   0.0  0
 4X6  Var_01    CAI  CAK  CAF  CAG  168.04  30.0  1
 4X6  Var_02    CAJ  CAH  NAL  CAG   53.59  30.0  1
 4X6  Var_03    CAH  NAL  CAG  CAF  -67.62  30.0  1
 4X6  Var_04    NAL  CAH  CAJ  CAK  -20.45  30.0  1
 4X6  Var_05    NAL  CAG  CAF  CAK   46.08  30.0  1
 4X6  Var_06    H13  CAA  NAL  CAG   61.63  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
 4X6  plan-1  CAF  0.020
 4X6  plan-1  CAK  0.020
 4X6  plan-1  CAI  0.020
 4X6  plan-1  NAB  0.020
 4X6  plan-1  CAD  0.020
 4X6  plan-1  CAC  0.020
 4X6  plan-1  CAE  0.020
 4X6  plan-1  CAJ  0.020
 4X6  plan-1  CAH  0.020
 4X6  plan-1  H7   0.020
 4X6  plan-1  H8   0.020
 4X6  plan-1  H9   0.020
 4X6  plan-2  CAI  0.020
 4X6  plan-2  NAB  0.020
 4X6  plan-2  H5   0.020
 4X6  plan-2  H6   0.020

