# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:28:43 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCc2c(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
 4X3  4X3  2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine  ligand  29  13  .  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_4X3
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
 4X3  CAH  C  CH2   0  -0.288   1.3227   1.4559   0.5844
 4X3  CAG  C  CH2   0  -0.516  -0.0869   1.7009   0.0774
 4X3  CAL  C  CR6   0   0.024  -0.8973   0.4355   0.0459
 4X3  CAJ  C  CR6   0   0.255  -2.2968   0.4946  -0.0982
 4X3  NAB  N  NH2   0  -0.859  -2.9348   1.7200  -0.1861
 4X3  CAD  C  CR16  0  -0.342  -3.0362  -0.6892  -0.0892
 4X3  CAC  C  CR16  0  -0.257  -2.3986  -1.9131   0.0477
 4X3  CAE  C  CR16  0  -0.330  -1.0205  -1.9762   0.1640
 4X3  CAK  C  CR6   0   0.039  -0.2706  -0.8005   0.1595
 4X3  CAI  C  CH2   0  -0.315   1.2264  -0.8951   0.3037
 4X3  NAM  N  NT    0  -0.422   1.9102   0.3168  -0.0934
 4X3  CAF  C  CH2   0  -0.270   3.3418   0.2356   0.1406
 4X3  CAA  C  CH3   0  -0.686   4.0400  -0.8110  -0.7123
 4X3  H1   H  HCH2  0   0.239   1.9356   2.3385   0.3917
 4X3  H2   H  HCH2  0   0.196   1.3069   1.3135   1.6791
 4X3  H3   H  HCH2  0   0.240  -0.5713   2.4451   0.7166
 4X3  H4   H  HCH2  0   0.242  -0.0370   2.1437  -0.9243
 4X3  H5   H  HNH2  0   0.382  -2.4236   2.4480  -0.6596
 4X3  H6   H  HNH2  0   0.376  -3.8834   1.6746  -0.5238
 4X3  H7   H  HCR6  0   0.248  -4.1144  -0.6463  -0.1932
 4X3  H8   H  HCR6  0   0.246  -2.9867  -2.8222   0.0488
 4X3  H9   H  HCR6  0   0.235  -0.5216  -2.9339   0.2555
 4X3  H10  H  HCH2  0   0.207   1.4625  -1.1626   1.3511
 4X3  H11  H  HCH2  0   0.251   1.5785  -1.7310  -0.3052
 4X3  H13  H  HCH2  0   0.230   3.7662   1.2148  -0.0944
 4X3  H14  H  HCH2  0   0.188   3.5658   0.0467   1.2047
 4X3  H15  H  HCH3  0   0.224   3.8044  -0.6731  -1.7683
 4X3  H16  H  HCH3  0   0.235   5.1201  -0.7207  -0.5942
 4X3  H17  H  HCH3  0   0.229   3.7713  -1.8299  -0.4344

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
 4X3  CAD  CAC  aromatic  1.387  0.020  1.387
 4X3  CAD  CAJ  aromatic  1.396  0.020  1.396
 4X3  CAC  CAE  aromatic  1.384  0.020  1.384
 4X3  NAB  CAJ  single    1.384  0.020  1.384
 4X3  CAJ  CAL  aromatic  1.408  0.020  1.408
 4X3  CAE  CAK  aromatic  1.395  0.020  1.395
 4X3  CAL  CAK  aromatic  1.390  0.020  1.390
 4X3  CAL  CAG  single    1.503  0.020  1.503
 4X3  CAK  CAI  single    1.507  0.020  1.507
 4X3  CAG  CAH  single    1.518  0.020  1.518
 4X3  CAI  NAM  single    1.447  0.020  1.447
 4X3  CAH  NAM  single    1.450  0.020  1.450
 4X3  NAM  CAF  single    1.453  0.020  1.453
 4X3  CAF  CAA  single    1.520  0.020  1.520
 4X3  CAH  H1   single    0.970  0.020  1.090
 4X3  CAH  H2   single    0.970  0.020  1.090
 4X3  CAG  H3   single    0.970  0.020  1.090
 4X3  CAG  H4   single    0.970  0.020  1.090
 4X3  NAB  H5   single    0.890  0.020  1.040
 4X3  NAB  H6   single    0.890  0.020  1.040
 4X3  CAD  H7   single    0.930  0.020  1.080
 4X3  CAC  H8   single    0.930  0.020  1.080
 4X3  CAE  H9   single    0.930  0.020  1.080
 4X3  CAI  H10  single    0.970  0.020  1.090
 4X3  CAI  H11  single    0.970  0.020  1.090
 4X3  CAF  H13  single    0.970  0.020  1.090
 4X3  CAF  H14  single    0.970  0.020  1.090
 4X3  CAA  H15  single    0.970  0.020  1.090
 4X3  CAA  H16  single    0.970  0.020  1.090
 4X3  CAA  H17  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
 4X3  H2   CAH  H1   106.70  3.000
 4X3  H2   CAH  NAM  111.59  3.000
 4X3  H1   CAH  NAM  108.98  3.000
 4X3  H2   CAH  CAG  109.80  3.000
 4X3  H1   CAH  CAG  109.38  3.000
 4X3  NAM  CAH  CAG  110.30  3.000
 4X3  H4   CAG  H3   106.22  3.000
 4X3  H4   CAG  CAL  110.21  3.000
 4X3  H3   CAG  CAL  110.25  3.000
 4X3  H4   CAG  CAH  109.16  3.000
 4X3  H3   CAG  CAH  109.01  3.000
 4X3  CAL  CAG  CAH  111.83  3.000
 4X3  CAK  CAL  CAJ  119.58  3.000
 4X3  CAK  CAL  CAG  120.24  3.000
 4X3  CAJ  CAL  CAG  120.18  3.000
 4X3  CAD  CAJ  NAB  120.46  3.000
 4X3  NAB  CAJ  CAL  120.11  3.000
 4X3  CAD  CAJ  CAL  119.36  3.000
 4X3  H6   NAB  H5   110.64  3.000
 4X3  H6   NAB  CAJ  114.53  3.000
 4X3  H5   NAB  CAJ  115.82  3.000
 4X3  H7   CAD  CAC  120.11  3.000
 4X3  H7   CAD  CAJ  119.52  3.000
 4X3  CAC  CAD  CAJ  120.36  3.000
 4X3  H8   CAC  CAE  120.15  3.000
 4X3  H8   CAC  CAD  119.43  3.000
 4X3  CAE  CAC  CAD  120.41  3.000
 4X3  H9   CAE  CAK  119.86  3.000
 4X3  H9   CAE  CAC  120.37  3.000
 4X3  CAK  CAE  CAC  119.77  3.000
 4X3  CAI  CAK  CAE  118.75  3.000
 4X3  CAI  CAK  CAL  120.76  3.000
 4X3  CAE  CAK  CAL  120.49  3.000
 4X3  H11  CAI  H10  105.89  3.000
 4X3  H11  CAI  NAM  109.61  3.000
 4X3  H10  CAI  NAM  111.18  3.000
 4X3  H11  CAI  CAK  108.36  3.000
 4X3  H10  CAI  CAK  108.52  3.000
 4X3  NAM  CAI  CAK  113.00  3.000
 4X3  CAF  NAM  CAI  112.01  3.000
 4X3  CAF  NAM  CAH  111.58  3.000
 4X3  CAI  NAM  CAH  109.77  3.000
 4X3  H14  CAF  H13  106.38  3.000
 4X3  H14  CAF  CAA  109.26  3.000
 4X3  H13  CAF  CAA  108.54  3.000
 4X3  H14  CAF  NAM  111.40  3.000
 4X3  H13  CAF  NAM  107.34  3.000
 4X3  CAA  CAF  NAM  113.62  3.000
 4X3  H17  CAA  H16  107.10  3.000
 4X3  H17  CAA  H15  108.17  3.000
 4X3  H16  CAA  H15  107.97  3.000
 4X3  H17  CAA  CAF  112.79  3.000
 4X3  H16  CAA  CAF  109.71  3.000
 4X3  H15  CAA  CAF  110.91  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
 4X3  CONST_01  CAC  CAD  CAJ  CAL     0.00   0.0  0
 4X3  CONST_02  CAC  CAE  CAK  CAL     0.00   0.0  0
 4X3  CONST_03  CAE  CAC  CAD  CAJ     0.00   0.0  0
 4X3  CONST_04  CAE  CAK  CAL  CAJ     0.00   0.0  0
 4X3  CONST_05  CAK  CAE  CAC  CAD     0.00   0.0  0
 4X3  CONST_06  CAK  CAL  CAJ  CAD     0.00   0.0  0
 4X3  CONST_07  NAB  CAJ  CAL  CAG     0.00   0.0  0
 4X3  CONST_08  CAC  CAD  CAJ  NAB   180.00   0.0  0
 4X3  CONST_09  CAK  CAL  CAJ  NAB   180.00   0.0  0
 4X3  CONST_10  H7   CAD  CAJ  CAL   180.00   0.0  0
 4X3  CONST_11  H9   CAE  CAK  CAL   180.00   0.0  0
 4X3  CONST_12  H8   CAC  CAD  CAJ   180.00   0.0  0
 4X3  Var_01    CAJ  CAL  CAG  CAH   165.52  30.0  1
 4X3  Var_02    CAK  CAI  NAM  CAH    51.50  30.0  1
 4X3  Var_03    CAI  NAM  CAH  CAG   -68.09  30.0  1
 4X3  Var_04    NAM  CAI  CAK  CAL   -17.69  30.0  1
 4X3  Var_05    NAM  CAH  CAG  CAL    48.07  30.0  1
 4X3  Var_06    CAA  CAF  NAM  CAH  -171.24  30.0  3
 4X3  Var_07    H15  CAA  CAF  NAM    52.68  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
 4X3  plan-1  CAG  0.020
 4X3  plan-1  CAL  0.020
 4X3  plan-1  CAJ  0.020
 4X3  plan-1  NAB  0.020
 4X3  plan-1  CAD  0.020
 4X3  plan-1  CAC  0.020
 4X3  plan-1  CAE  0.020
 4X3  plan-1  CAK  0.020
 4X3  plan-1  CAI  0.020
 4X3  plan-1  H7   0.020
 4X3  plan-1  H8   0.020
 4X3  plan-1  H9   0.020
 4X3  plan-2  CAJ  0.020
 4X3  plan-2  NAB  0.020
 4X3  plan-2  H5   0.020
 4X3  plan-2  H6   0.020

