# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:04:14 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: [(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1NCCc2ccccc12
#
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
 68N  68N  '[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol'  ligand  25  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68N
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
 68N  CAD  C  CR16  0  -0.301   2.4835   0.5553   0.3049
 68N  CAB  C  CR16  0  -0.259   3.0557  -0.6932   0.1306
 68N  CAC  C  CR16  0  -0.259   2.2502  -1.7676  -0.2259
 68N  CAE  C  CR16  0  -0.302   0.8868  -1.5802  -0.3811
 68N  CAK  C  CR6   0   0.065   0.2947  -0.3331  -0.1720
 68N  CAJ  C  CR6   0   0.064   1.1114   0.7543   0.1513
 68N  CAH  C  CH2   0  -0.484   0.5324   2.1369   0.2860
 68N  CAG  C  CH2   0  -0.305  -0.8110   2.2167  -0.4131
 68N  NAI  N  NH1   0  -0.612  -1.6377   1.1411   0.0918
 68N  CAL  C  CH1   0  -0.141  -1.2028  -0.1711  -0.3473
 68N  CAF  C  CH2   0  -0.140  -1.9627  -1.2231   0.4530
 68N  OAA  O  OH1   0  -0.674  -3.3401  -1.0578   0.1988
 68N  H1   H  HCR6  0   0.245   3.1116   1.4038   0.5523
 68N  H2   H  HCR6  0   0.251   4.1232  -0.8249   0.2527
 68N  H3   H  HCR6  0   0.252   2.6817  -2.7469  -0.3887
 68N  H4   H  HCR6  0   0.249   0.2768  -2.4247  -0.6779
 68N  H5   H  HCH2  0   0.243   0.4012   2.3881   1.3427
 68N  H6   H  HCH2  0   0.240   1.2279   2.8708  -0.1274
 68N  H7   H  HCH2  0   0.239  -1.2957   3.1682  -0.1913
 68N  H8   H  HCH2  0   0.197  -0.6651   2.1754  -1.5044
 68N  H9   H  HNH1  0   0.356  -2.6012   1.2787  -0.1786
 68N  H11  H  HCH1  0   0.223  -1.4224  -0.3398  -1.4174
 68N  H12  H  HCH2  0   0.200  -1.6307  -2.2269   0.1686
 68N  H13  H  HCH2  0   0.196  -1.7231  -1.0867   1.5154
 68N  H14  H  HOH1  0   0.457  -3.8256  -1.6738   0.7543

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
 68N  CAB  CAC  aromatic  1.389  0.020  1.389
 68N  CAB  CAD  aromatic  1.384  0.020  1.384
 68N  CAC  CAE  aromatic  1.385  0.020  1.385
 68N  CAD  CAJ  aromatic  1.395  0.020  1.395
 68N  CAE  CAK  aromatic  1.396  0.020  1.396
 68N  CAJ  CAK  aromatic  1.398  0.020  1.398
 68N  CAJ  CAH  single    1.505  0.020  1.505
 68N  CAK  CAL  single    1.516  0.020  1.516
 68N  OAA  CAF  single    1.410  0.020  1.410
 68N  CAF  CAL  single    1.525  0.020  1.525
 68N  CAH  CAG  single    1.517  0.020  1.517
 68N  CAL  NAI  single    1.450  0.020  1.450
 68N  CAG  NAI  single    1.448  0.020  1.448
 68N  CAD  H1   single    0.930  0.020  1.080
 68N  CAB  H2   single    0.930  0.020  1.080
 68N  CAC  H3   single    0.930  0.020  1.080
 68N  CAE  H4   single    0.930  0.020  1.080
 68N  CAH  H5   single    0.970  0.020  1.090
 68N  CAH  H6   single    0.970  0.020  1.090
 68N  CAG  H7   single    0.970  0.020  1.090
 68N  CAG  H8   single    0.970  0.020  1.090
 68N  NAI  H9   single    0.890  0.020  1.040
 68N  CAL  H11  single    0.970  0.020  1.090
 68N  CAF  H12  single    0.970  0.020  1.090
 68N  CAF  H13  single    0.970  0.020  1.090
 68N  OAA  H14  single    0.850  0.020  0.980

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
 68N  H1   CAD  CAJ  118.90  3.000
 68N  H1   CAD  CAB  119.67  3.000
 68N  CAJ  CAD  CAB  121.42  3.000
 68N  H2   CAB  CAC  120.44  3.000
 68N  H2   CAB  CAD  120.21  3.000
 68N  CAC  CAB  CAD  119.34  3.000
 68N  H3   CAC  CAE  119.86  3.000
 68N  H3   CAC  CAB  120.47  3.000
 68N  CAE  CAC  CAB  119.66  3.000
 68N  H4   CAE  CAK  119.91  3.000
 68N  H4   CAE  CAC  118.66  3.000
 68N  CAK  CAE  CAC  121.43  3.000
 68N  CAL  CAK  CAJ  121.37  3.000
 68N  CAL  CAK  CAE  119.79  3.000
 68N  CAJ  CAK  CAE  118.80  3.000
 68N  CAH  CAJ  CAK  120.70  3.000
 68N  CAH  CAJ  CAD  119.97  3.000
 68N  CAK  CAJ  CAD  119.29  3.000
 68N  H6   CAH  H5   106.72  3.000
 68N  H6   CAH  CAG  110.74  3.000
 68N  H5   CAH  CAG  109.08  3.000
 68N  H6   CAH  CAJ  109.78  3.000
 68N  H5   CAH  CAJ  110.09  3.000
 68N  CAG  CAH  CAJ  110.36  3.000
 68N  H8   CAG  H7   107.04  3.000
 68N  H8   CAG  NAI  113.15  3.000
 68N  H7   CAG  NAI  108.88  3.000
 68N  H8   CAG  CAH  109.72  3.000
 68N  H7   CAG  CAH  110.24  3.000
 68N  NAI  CAG  CAH  107.82  3.000
 68N  H9   NAI  CAL  109.16  3.000
 68N  H9   NAI  CAG  110.49  3.000
 68N  CAL  NAI  CAG  113.30  3.000
 68N  H11  CAL  CAF  107.69  3.000
 68N  H11  CAL  NAI  111.81  3.000
 68N  CAF  CAL  NAI  108.42  3.000
 68N  H11  CAL  CAK  106.97  3.000
 68N  NAI  CAL  CAK  110.96  3.000
 68N  CAF  CAL  CAK  110.97  3.000
 68N  H13  CAF  H12  107.41  3.000
 68N  H13  CAF  OAA  111.91  3.000
 68N  H12  CAF  OAA  110.90  3.000
 68N  H13  CAF  CAL  108.27  3.000
 68N  H12  CAF  CAL  110.19  3.000
 68N  OAA  CAF  CAL  108.13  3.000
 68N  H14  OAA  CAF  108.30  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
 68N  CONST_01  CAE  CAC  CAB  CAD    0.00   0.0  0
 68N  CONST_02  CAE  CAK  CAJ  CAD    0.00   0.0  0
 68N  CONST_03  CAK  CAE  CAC  CAB    0.00   0.0  0
 68N  CONST_04  CAK  CAJ  CAD  CAB    0.00   0.0  0
 68N  CONST_05  CAJ  CAD  CAB  CAC    0.00   0.0  0
 68N  CONST_06  CAJ  CAK  CAE  CAC    0.00   0.0  0
 68N  CONST_07  H3   CAC  CAB  CAD  180.00   0.0  0
 68N  CONST_08  H4   CAE  CAC  CAB  180.00   0.0  0
 68N  CONST_09  H1   CAD  CAB  CAC  180.00   0.0  0
 68N  CONST_10  H2   CAB  CAC  CAE  180.00   0.0  0
 68N  Var_01    CAG  CAH  CAJ  CAD  158.53  30.0  1
 68N  Var_02    NAI  CAG  CAH  CAJ   52.92  30.0  1
 68N  Var_03    CAL  NAI  CAG  CAH  -70.31  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 68N  chir_01  CAL  CAK  CAF  NAI  negativ

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
 68N  plan-1  CAD  0.020
 68N  plan-1  CAB  0.020
 68N  plan-1  CAC  0.020
 68N  plan-1  CAE  0.020
 68N  plan-1  CAK  0.020
 68N  plan-1  CAJ  0.020
 68N  plan-1  CAH  0.020
 68N  plan-1  CAL  0.020
 68N  plan-1  H1   0.020
 68N  plan-1  H2   0.020
 68N  plan-1  H3   0.020
 68N  plan-1  H4   0.020

