# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:52:42 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: [(1R)-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
 6BT  6BT  '[(1R)-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_6BT
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
 6BT  CAJ  C  CH2   0  -0.510   0.5260  -2.1272   0.3147
 6BT  CAG  C  CH2   0  -0.160  -2.0256   1.1465   0.4630
 6BT  CAI  C  CH2   0  -0.321  -0.7875  -2.2451  -0.4442
 6BT  CAL  C  CR6   0   0.068   1.0862  -0.7373   0.1770
 6BT  OAA  O  OH1   0  -0.667  -3.3990   1.0136   0.1834
 6BT  CAN  C  CH1   0  -0.154  -1.2431   0.1342  -0.3669
 6BT  NAK  N  NH1   0  -0.585  -1.7226  -1.2040  -0.0667
 6BT  CAM  C  CR6   0   0.058   0.2547   0.3327  -0.1653
 6BT  CAE  C  CR16  0  -0.301   2.4527  -0.5138   0.3457
 6BT  CAC  C  CR16  0  -0.259   3.0052   0.7433   0.1677
 6BT  CAD  C  CR16  0  -0.258   2.1863   1.8006  -0.2087
 6BT  CAF  C  CR16  0  -0.301   0.8283   1.5872  -0.3807
 6BT  H1   H  HCH2  0   0.243   0.3510  -2.3621   1.3702
 6BT  H2   H  HCH2  0   0.242   1.2550  -2.8581  -0.0445
 6BT  H3   H  HCH2  0   0.214  -1.6725   2.1562   0.2314
 6BT  H4   H  HCH2  0   0.196  -1.8060   0.9713   1.5269
 6BT  H5   H  HCH2  0   0.227  -0.6056  -2.1765  -1.5210
 6BT  H6   H  HCH2  0   0.241  -1.2467  -3.2186  -0.2628
 6BT  H7   H  HOH1  0   0.455  -3.8643   1.7086   0.6574
 6BT  H8   H  HCH1  0   0.242  -1.4538   0.3407  -1.4260
 6BT  H9   H  HNH1  0   0.341  -1.9104  -1.2825   0.9270
 6BT  H11  H  HCR6  0   0.244   3.0925  -1.3493   0.6071
 6BT  H12  H  HCR6  0   0.251   4.0686   0.8945   0.3026
 6BT  H13  H  HCR6  0   0.251   2.6035   2.7857  -0.3746
 6BT  H14  H  HCR6  0   0.247   0.2068   2.4176  -0.6948

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
 6BT  CAC  CAD  aromatic  1.389  0.020  1.389
 6BT  CAC  CAE  aromatic  1.385  0.020  1.385
 6BT  CAD  CAF  aromatic  1.385  0.020  1.385
 6BT  CAE  CAL  aromatic  1.395  0.020  1.395
 6BT  CAF  CAM  aromatic  1.396  0.020  1.396
 6BT  CAL  CAM  aromatic  1.398  0.020  1.398
 6BT  CAL  CAJ  single    1.505  0.020  1.505
 6BT  CAM  CAN  single    1.524  0.020  1.524
 6BT  CAJ  CAI  single    1.522  0.020  1.522
 6BT  CAN  CAG  single    1.525  0.020  1.525
 6BT  CAN  NAK  single    1.453  0.020  1.453
 6BT  CAI  NAK  single    1.449  0.020  1.449
 6BT  CAG  OAA  single    1.408  0.020  1.408
 6BT  CAJ  H1   single    0.970  0.020  1.090
 6BT  CAJ  H2   single    0.970  0.020  1.090
 6BT  CAG  H3   single    0.970  0.020  1.090
 6BT  CAG  H4   single    0.970  0.020  1.090
 6BT  CAI  H5   single    0.970  0.020  1.090
 6BT  CAI  H6   single    0.970  0.020  1.090
 6BT  OAA  H7   single    0.850  0.020  0.980
 6BT  CAN  H8   single    0.970  0.020  1.090
 6BT  NAK  H9   single    0.890  0.020  1.040
 6BT  CAE  H11  single    0.930  0.020  1.080
 6BT  CAC  H12  single    0.930  0.020  1.080
 6BT  CAD  H13  single    0.930  0.020  1.080
 6BT  CAF  H14  single    0.930  0.020  1.080

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
 6BT  H2   CAJ  H1   106.25  3.000
 6BT  H2   CAJ  CAL  109.83  3.000
 6BT  H1   CAJ  CAL  110.23  3.000
 6BT  H2   CAJ  CAI  111.10  3.000
 6BT  H1   CAJ  CAI  109.03  3.000
 6BT  CAL  CAJ  CAI  110.33  3.000
 6BT  H4   CAG  H3   106.69  3.000
 6BT  H4   CAG  CAN  108.55  3.000
 6BT  H3   CAG  CAN  109.37  3.000
 6BT  H4   CAG  OAA  111.82  3.000
 6BT  H3   CAG  OAA  111.09  3.000
 6BT  CAN  CAG  OAA  109.26  3.000
 6BT  H6   CAI  H5   106.83  3.000
 6BT  H6   CAI  NAK  109.03  3.000
 6BT  H5   CAI  NAK  108.57  3.000
 6BT  H6   CAI  CAJ  110.45  3.000
 6BT  H5   CAI  CAJ  110.02  3.000
 6BT  NAK  CAI  CAJ  111.80  3.000
 6BT  CAE  CAL  CAM  119.33  3.000
 6BT  CAM  CAL  CAJ  120.53  3.000
 6BT  CAE  CAL  CAJ  120.11  3.000
 6BT  H7   OAA  CAG  107.82  3.000
 6BT  H8   CAN  CAM  106.94  3.000
 6BT  H8   CAN  NAK  107.99  3.000
 6BT  CAM  CAN  NAK  114.64  3.000
 6BT  H8   CAN  CAG  107.53  3.000
 6BT  NAK  CAN  CAG  109.24  3.000
 6BT  CAM  CAN  CAG  110.23  3.000
 6BT  H9   NAK  CAN  109.56  3.000
 6BT  H9   NAK  CAI  108.60  3.000
 6BT  CAN  NAK  CAI  113.26  3.000
 6BT  CAF  CAM  CAN  120.02  3.000
 6BT  CAN  CAM  CAL  121.15  3.000
 6BT  CAF  CAM  CAL  118.77  3.000
 6BT  H11  CAE  CAC  119.67  3.000
 6BT  H11  CAE  CAL  118.93  3.000
 6BT  CAC  CAE  CAL  121.39  3.000
 6BT  H12  CAC  CAD  120.43  3.000
 6BT  H12  CAC  CAE  120.18  3.000
 6BT  CAD  CAC  CAE  119.37  3.000
 6BT  H13  CAD  CAF  119.93  3.000
 6BT  H13  CAD  CAC  120.45  3.000
 6BT  CAF  CAD  CAC  119.62  3.000
 6BT  H14  CAF  CAD  118.69  3.000
 6BT  H14  CAF  CAM  119.84  3.000
 6BT  CAD  CAF  CAM  121.47  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
 6BT  CONST_01  CAD  CAC  CAE  CAL     0.00   0.0  0
 6BT  CONST_02  CAD  CAF  CAM  CAL     0.00   0.0  0
 6BT  CONST_03  CAC  CAD  CAF  CAM     0.00   0.0  0
 6BT  CONST_04  CAC  CAE  CAL  CAM     0.00   0.0  0
 6BT  CONST_05  CAF  CAD  CAC  CAE     0.00   0.0  0
 6BT  CONST_06  CAF  CAM  CAL  CAE     0.00   0.0  0
 6BT  CONST_07  H11  CAE  CAL  CAJ     0.00   0.0  0
 6BT  CONST_08  H12  CAC  CAE  CAL   180.00   0.0  0
 6BT  CONST_09  H14  CAF  CAM  CAL   180.00   0.0  0
 6BT  CONST_10  H13  CAD  CAF  CAM   180.00   0.0  0
 6BT  Var_01    CAN  NAK  CAI  CAJ    62.04  30.0  1
 6BT  Var_02    CAE  CAL  CAJ  CAI  -156.55  30.0  1
 6BT  Var_03    NAK  CAI  CAJ  CAL   -52.63  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
 6BT  chir_01  CAN  CAM  CAG  NAK  positiv

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
 6BT  plan-1  CAJ  0.020
 6BT  plan-1  CAL  0.020
 6BT  plan-1  CAN  0.020
 6BT  plan-1  CAM  0.020
 6BT  plan-1  CAE  0.020
 6BT  plan-1  CAC  0.020
 6BT  plan-1  CAD  0.020
 6BT  plan-1  CAF  0.020
 6BT  plan-1  H11  0.020
 6BT  plan-1  H12  0.020
 6BT  plan-1  H13  0.020
 6BT  plan-1  H14  0.020

