# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 21:36:54 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2CCNCc12
#
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
 4WU  4WU  1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  23  11  .  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_4WU
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
 4WU  CAF  C  CH2   0  -0.484  -1.7216   1.3937   0.0215
 4WU  CAE  C  CH2   0  -0.310  -2.6334   0.2495  -0.3823
 4WU  NAH  N  NH1   0  -0.600  -2.2987  -0.9044   0.4292
 4WU  CAG  C  CH2   0  -0.340  -1.0044  -1.4465   0.0749
 4WU  CAK  C  CR6   0  -0.007   0.0598  -0.3805   0.0499
 4WU  CAJ  C  CR6   0   0.069  -0.2747   0.9720   0.0337
 4WU  CAD  C  CR16  0  -0.337   0.7298   1.9399   0.0283
 4WU  CAB  C  CR16  0  -0.255   2.0607   1.5578   0.0309
 4WU  CAC  C  CR16  0  -0.341   2.4054   0.2149   0.0195
 4WU  CAI  C  CR6   0   0.263   1.4132  -0.7667   0.0197
 4WU  NAA  N  NH2   0  -0.862   1.7549  -2.1090   0.0536
 4WU  H1   H  HCH2  0   0.239  -1.8539   2.2397  -0.6568
 4WU  H2   H  HCH2  0   0.241  -2.0072   1.7461   1.0176
 4WU  H3   H  HCH2  0   0.238  -3.6752   0.5198  -0.2043
 4WU  H4   H  HCH2  0   0.195  -2.5299   0.0562  -1.4623
 4WU  H5   H  HNH1  0   0.357  -2.9991  -1.6247   0.3176
 4WU  H7   H  HCH2  0   0.241  -0.7362  -2.2125   0.8102
 4WU  H8   H  HCH2  0   0.209  -1.0156  -1.9572  -0.9055
 4WU  H9   H  HCR6  0   0.234   0.4636   2.9904   0.0158
 4WU  H10  H  HCR6  0   0.245   2.8412   2.3082   0.0267
 4WU  H11  H  HCR6  0   0.248   3.4490  -0.0784   0.0044
 4WU  H12  H  HNH2  0   0.377   2.7110  -2.3032  -0.1999
 4WU  H13  H  HNH2  0   0.380   1.1303  -2.7357  -0.4292

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
 4WU  CAC  CAB  aromatic  1.387  0.020  1.387
 4WU  CAC  CAI  aromatic  1.396  0.020  1.396
 4WU  CAB  CAD  aromatic  1.385  0.020  1.385
 4WU  NAA  CAI  single    1.385  0.020  1.385
 4WU  CAI  CAK  aromatic  1.408  0.020  1.408
 4WU  CAD  CAJ  aromatic  1.395  0.020  1.395
 4WU  CAK  CAJ  aromatic  1.393  0.020  1.393
 4WU  CAK  CAG  single    1.507  0.020  1.507
 4WU  CAJ  CAF  single    1.507  0.020  1.507
 4WU  CAG  NAH  single    1.447  0.020  1.447
 4WU  CAF  CAE  single    1.518  0.020  1.518
 4WU  CAE  NAH  single    1.450  0.020  1.450
 4WU  CAF  H1   single    0.970  0.020  1.090
 4WU  CAF  H2   single    0.970  0.020  1.090
 4WU  CAE  H3   single    0.970  0.020  1.090
 4WU  CAE  H4   single    0.970  0.020  1.090
 4WU  NAH  H5   single    0.890  0.020  1.040
 4WU  CAG  H7   single    0.970  0.020  1.090
 4WU  CAG  H8   single    0.970  0.020  1.090
 4WU  CAD  H9   single    0.930  0.020  1.080
 4WU  CAB  H10  single    0.930  0.020  1.080
 4WU  CAC  H11  single    0.930  0.020  1.080
 4WU  NAA  H12  single    0.890  0.020  1.040
 4WU  NAA  H13  single    0.890  0.020  1.040

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
 4WU  H2   CAF  H1   106.51  3.000
 4WU  H2   CAF  CAJ  109.46  3.000
 4WU  H1   CAF  CAJ  109.75  3.000
 4WU  H2   CAF  CAE  109.16  3.000
 4WU  H1   CAF  CAE  110.24  3.000
 4WU  CAJ  CAF  CAE  111.59  3.000
 4WU  H4   CAE  H3   107.04  3.000
 4WU  H4   CAE  NAH  112.78  3.000
 4WU  H3   CAE  NAH  109.05  3.000
 4WU  H4   CAE  CAF  109.67  3.000
 4WU  H3   CAE  CAF  110.09  3.000
 4WU  NAH  CAE  CAF  108.20  3.000
 4WU  H5   NAH  CAG  109.01  3.000
 4WU  H5   NAH  CAE  110.21  3.000
 4WU  CAG  NAH  CAE  111.56  3.000
 4WU  H8   CAG  H7   105.95  3.000
 4WU  H8   CAG  CAK  108.62  3.000
 4WU  H7   CAG  CAK  109.46  3.000
 4WU  H8   CAG  NAH  112.40  3.000
 4WU  H7   CAG  NAH  108.46  3.000
 4WU  CAK  CAG  NAH  111.77  3.000
 4WU  CAI  CAK  CAJ  119.80  3.000
 4WU  CAJ  CAK  CAG  121.16  3.000
 4WU  CAI  CAK  CAG  119.04  3.000
 4WU  CAD  CAJ  CAK  120.04  3.000
 4WU  CAK  CAJ  CAF  120.15  3.000
 4WU  CAD  CAJ  CAF  119.81  3.000
 4WU  H9   CAD  CAB  120.24  3.000
 4WU  H9   CAD  CAJ  119.72  3.000
 4WU  CAB  CAD  CAJ  120.05  3.000
 4WU  H10  CAB  CAC  119.47  3.000
 4WU  H10  CAB  CAD  120.11  3.000
 4WU  CAC  CAB  CAD  120.41  3.000
 4WU  H11  CAC  CAI  119.60  3.000
 4WU  H11  CAC  CAB  120.10  3.000
 4WU  CAI  CAC  CAB  120.29  3.000
 4WU  NAA  CAI  CAC  120.40  3.000
 4WU  NAA  CAI  CAK  120.16  3.000
 4WU  CAC  CAI  CAK  119.37  3.000
 4WU  H13  NAA  H12  110.33  3.000
 4WU  H13  NAA  CAI  115.97  3.000
 4WU  H12  NAA  CAI  114.49  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
 4WU  CONST_01  CAB  CAC  CAI  CAK    0.00   0.0  0
 4WU  CONST_02  CAB  CAD  CAJ  CAK    0.00   0.0  0
 4WU  CONST_03  CAC  CAB  CAD  CAJ    0.00   0.0  0
 4WU  CONST_04  CAC  CAI  CAK  CAJ    0.00   0.0  0
 4WU  CONST_05  CAI  CAC  CAB  CAD    0.00   0.0  0
 4WU  CONST_06  CAI  CAK  CAJ  CAD    0.00   0.0  0
 4WU  CONST_07  NAA  CAI  CAK  CAG    0.00   0.0  0
 4WU  CONST_08  NAA  CAI  CAK  CAJ  180.00   0.0  0
 4WU  CONST_09  NAA  CAI  CAC  CAB  180.00   0.0  0
 4WU  CONST_10  H9   CAD  CAJ  CAF    0.00   0.0  0
 4WU  CONST_11  H11  CAC  CAI  CAK  180.00   0.0  0
 4WU  CONST_12  H10  CAB  CAD  CAJ  180.00   0.0  0
 4WU  CONST_13  H12  NAA  CAI  CAK  180.00   0.0  0
 4WU  Var_01    CAG  NAH  CAE  CAF  -69.83  30.0  1
 4WU  Var_02    CAD  CAJ  CAF  CAE  163.04  30.0  1
 4WU  Var_03    CAK  CAG  NAH  CAE   50.82  30.0  1
 4WU  Var_04    CAI  CAK  CAG  NAH  165.99  30.0  1
 4WU  Var_05    CAJ  CAF  CAE  NAH   50.34  30.0  1

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
 4WU  plan-1  CAF  0.020
 4WU  plan-1  CAG  0.020
 4WU  plan-1  CAK  0.020
 4WU  plan-1  CAJ  0.020
 4WU  plan-1  CAD  0.020
 4WU  plan-1  CAB  0.020
 4WU  plan-1  CAC  0.020
 4WU  plan-1  CAI  0.020
 4WU  plan-1  NAA  0.020
 4WU  plan-1  H9   0.020
 4WU  plan-1  H10  0.020
 4WU  plan-1  H11  0.020
 4WU  plan-2  CAI  0.020
 4WU  plan-2  NAA  0.020
 4WU  plan-2  H12  0.020
 4WU  plan-2  H13  0.020

