# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 23:22:30 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1,2,3,4-tetrahydroisoquinolin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2CNCCc12
#
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
 24W  24W  1,2,3,4-tetrahydroisoquinolin-5-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_24W
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
 24W  CAG  C  CH2   0  -0.342  -1.7727   1.3083   0.0533
 24W  NAH  N  NH1   0  -0.598  -2.6148   0.2356  -0.4332
 24W  CAE  C  CH2   0  -0.304  -2.3666  -0.9761   0.3222
 24W  CAF  C  CH2   0  -0.497  -0.9828  -1.5045  -0.0202
 24W  CAK  C  CR6   0   0.023   0.0580  -0.4150  -0.0280
 24W  CAJ  C  CR6   0   0.047  -0.3151   0.9272  -0.0024
 24W  CAD  C  CR16  0  -0.333   0.6507   1.9323  -0.0125
 24W  CAB  C  CR16  0  -0.257   1.9934   1.5963  -0.0553
 24W  CAC  C  CR16  0  -0.343   2.3821   0.2669  -0.0966
 24W  CAI  C  CR6   0   0.258   1.4251  -0.7507  -0.0933
 24W  NAA  N  NH2   0  -0.859   1.8179  -2.0713  -0.2133
 24W  H1   H  HCH2  0   0.243  -1.9380   2.1986  -0.5578
 24W  H2   H  HCH2  0   0.212  -2.0150   1.5938   1.0910
 24W  H3   H  HNH1  0   0.357  -3.5840   0.5071  -0.3357
 24W  H5   H  HCH2  0   0.196  -2.4351  -0.8112   1.4099
 24W  H6   H  HCH2  0   0.239  -3.1193  -1.7231   0.0666
 24W  H7   H  HCH2  0   0.233  -0.7267  -2.2831   0.7060
 24W  H8   H  HCH2  0   0.244  -1.0052  -1.9981  -0.9981
 24W  H9   H  HCR6  0   0.234   0.3475   2.9727   0.0054
 24W  H10  H  HCR6  0   0.245   2.7482   2.3724  -0.0635
 24W  H11  H  HCR6  0   0.247   3.4349   0.0109  -0.1365
 24W  H12  H  HNH2  0   0.377   2.7807  -2.2508   0.0245
 24W  H13  H  HNH2  0   0.378   1.2114  -2.7575   0.2059

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
 24W  CAC  CAB  aromatic  1.386  0.020  1.386
 24W  CAC  CAI  aromatic  1.397  0.020  1.397
 24W  CAB  CAD  aromatic  1.385  0.020  1.385
 24W  NAA  CAI  single    1.383  0.020  1.383
 24W  CAI  CAK  aromatic  1.409  0.020  1.409
 24W  CAD  CAJ  aromatic  1.394  0.020  1.394
 24W  CAK  CAJ  aromatic  1.393  0.020  1.393
 24W  CAK  CAF  single    1.507  0.020  1.507
 24W  CAJ  CAG  single    1.508  0.020  1.508
 24W  CAF  CAE  single    1.520  0.020  1.520
 24W  CAG  NAH  single    1.448  0.020  1.448
 24W  CAE  NAH  single    1.449  0.020  1.449
 24W  CAG  H1   single    0.970  0.020  1.090
 24W  CAG  H2   single    0.970  0.020  1.090
 24W  NAH  H3   single    0.890  0.020  1.040
 24W  CAE  H5   single    0.970  0.020  1.090
 24W  CAE  H6   single    0.970  0.020  1.090
 24W  CAF  H7   single    0.970  0.020  1.090
 24W  CAF  H8   single    0.970  0.020  1.090
 24W  CAD  H9   single    0.930  0.020  1.080
 24W  CAB  H10  single    0.930  0.020  1.080
 24W  CAC  H11  single    0.930  0.020  1.080
 24W  NAA  H12  single    0.890  0.020  1.040
 24W  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
 24W  H2   CAG  H1   106.38  3.000
 24W  H2   CAG  CAJ  108.21  3.000
 24W  H1   CAG  CAJ  109.37  3.000
 24W  H2   CAG  NAH  112.34  3.000
 24W  H1   CAG  NAH  109.14  3.000
 24W  CAJ  CAG  NAH  111.26  3.000
 24W  H3   NAH  CAE  109.78  3.000
 24W  H3   NAH  CAG  109.03  3.000
 24W  CAE  NAH  CAG  110.16  3.000
 24W  H6   CAE  H5   106.90  3.000
 24W  H6   CAE  CAF  109.71  3.000
 24W  H5   CAE  CAF  109.32  3.000
 24W  H6   CAE  NAH  109.40  3.000
 24W  H5   CAE  NAH  112.25  3.000
 24W  CAF  CAE  NAH  109.21  3.000
 24W  H8   CAF  H7   106.04  3.000
 24W  H8   CAF  CAK  109.59  3.000
 24W  H7   CAF  CAK  110.86  3.000
 24W  H8   CAF  CAE  109.82  3.000
 24W  H7   CAF  CAE  108.09  3.000
 24W  CAK  CAF  CAE  112.25  3.000
 24W  CAI  CAK  CAJ  119.34  3.000
 24W  CAJ  CAK  CAF  120.77  3.000
 24W  CAI  CAK  CAF  119.87  3.000
 24W  CAD  CAJ  CAK  120.60  3.000
 24W  CAK  CAJ  CAG  120.20  3.000
 24W  CAD  CAJ  CAG  119.20  3.000
 24W  H9   CAD  CAB  120.31  3.000
 24W  H9   CAD  CAJ  119.88  3.000
 24W  CAB  CAD  CAJ  119.80  3.000
 24W  H10  CAB  CAC  119.47  3.000
 24W  H10  CAB  CAD  120.15  3.000
 24W  CAC  CAB  CAD  120.38  3.000
 24W  H11  CAC  CAI  119.56  3.000
 24W  H11  CAC  CAB  120.00  3.000
 24W  CAI  CAC  CAB  120.44  3.000
 24W  NAA  CAI  CAC  120.05  3.000
 24W  NAA  CAI  CAK  120.47  3.000
 24W  CAC  CAI  CAK  119.42  3.000
 24W  H13  NAA  H12  110.84  3.000
 24W  H13  NAA  CAI  116.32  3.000
 24W  H12  NAA  CAI  114.89  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
 24W  CONST_01  CAB  CAC  CAI  CAK    0.00   0.0  0
 24W  CONST_02  CAB  CAD  CAJ  CAK    0.00   0.0  0
 24W  CONST_03  CAC  CAB  CAD  CAJ    0.00   0.0  0
 24W  CONST_04  CAC  CAI  CAK  CAJ    0.00   0.0  0
 24W  CONST_05  CAI  CAC  CAB  CAD    0.00   0.0  0
 24W  CONST_06  CAI  CAK  CAJ  CAD    0.00   0.0  0
 24W  CONST_07  NAA  CAI  CAK  CAF    0.00   0.0  0
 24W  CONST_08  NAA  CAI  CAK  CAJ  180.00   0.0  0
 24W  CONST_09  NAA  CAI  CAC  CAB  180.00   0.0  0
 24W  CONST_10  H9   CAD  CAJ  CAG    0.00   0.0  0
 24W  CONST_11  H11  CAC  CAI  CAK  180.00   0.0  0
 24W  CONST_12  H10  CAB  CAD  CAJ  180.00   0.0  0
 24W  Var_01    CAF  CAE  NAH  CAG  -69.56  30.0  1
 24W  Var_02    CAD  CAJ  CAG  NAH  158.67  30.0  1
 24W  Var_03    CAK  CAF  CAE  NAH   45.42  30.0  1
 24W  Var_04    CAI  CAK  CAF  CAE  168.93  30.0  1
 24W  Var_05    CAJ  CAG  NAH  CAE   56.52  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
 24W  plan-1  CAG  0.020
 24W  plan-1  CAF  0.020
 24W  plan-1  CAK  0.020
 24W  plan-1  CAJ  0.020
 24W  plan-1  CAD  0.020
 24W  plan-1  CAB  0.020
 24W  plan-1  CAC  0.020
 24W  plan-1  CAI  0.020
 24W  plan-1  NAA  0.020
 24W  plan-1  H9   0.020
 24W  plan-1  H10  0.020
 24W  plan-1  H11  0.020
 24W  plan-2  CAI  0.020
 24W  plan-2  NAA  0.020
 24W  plan-2  H12  0.020
 24W  plan-2  H13  0.020

