# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:44:36 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCc2ccccc2[C@@H]1O
#
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
 TTL  TTL  (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol  ligand  25  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TTL
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
 TTL  OAB   O  OH1   0  -0.671   1.2303  -2.0791   0.3850
 TTL  CAL   C  CH1   0  -0.002   0.9857  -0.8489  -0.2695
 TTL  CAJ   C  CR6   0   0.048  -0.4653  -0.4230  -0.1266
 TTL  CAF   C  CR16  0  -0.298  -1.4716  -1.3873  -0.1895
 TTL  CAD   C  CR16  0  -0.261  -2.8093  -1.0376  -0.1056
 TTL  CAC   C  CR16  0  -0.257  -3.1630   0.2972   0.0501
 TTL  CAE   C  CR16  0  -0.300  -2.1707   1.2601   0.1190
 TTL  CAI   C  CR6   0   0.078  -0.8206   0.9191   0.0321
 TTL  CAG   C  CH2   0  -0.508   0.2230   1.9996   0.1462
 TTL  CAH   C  CH2   0  -0.457   1.5940   1.5462  -0.3261
 TTL  CAK   C  CH1   0  -0.083   1.9469   0.1960   0.2790
 TTL  NAA   N  NH2   0  -0.811   3.3075  -0.1740  -0.0699
 TTL  HAB   H  HOH1  0   0.460   1.1696  -2.7917  -0.2556
 TTL  HAL   H  HCH1  0   0.223   1.2045  -0.9488  -1.3421
 TTL  HAF   H  HCR6  0   0.238  -1.2135  -2.4324  -0.3077
 TTL  HAD   H  HCR6  0   0.250  -3.5728  -1.8026  -0.1609
 TTL  HAC   H  HCR6  0   0.250  -4.2048   0.5834   0.1172
 TTL  HAE   H  HCR6  0   0.244  -2.4416   2.3026   0.2451
 TTL  HAG1  H  HCH2  0   0.246   0.2861   2.3153   1.1932
 TTL  HAG2  H  HCH2  0   0.251  -0.0994   2.8833  -0.4094
 TTL  HAH1  H  HCH2  0   0.242   2.3451   2.2901  -0.0485
 TTL  HAH2  H  HCH2  0   0.226   1.6180   1.4677  -1.4179
 TTL  HAK   H  HCH1  0   0.203   1.7866   0.2608   1.3694
 TTL  HAA1  H  HNH2  0   0.344   3.9498   0.4980   0.3317
 TTL  HAA2  H  HNH2  0   0.342   3.5368  -1.0625   0.3577

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
 TTL  OAB  CAL   single    1.415  0.020  1.415
 TTL  OAB  HAB   single    0.850  0.020  0.980
 TTL  CAL  CAJ   single    1.519  0.020  1.519
 TTL  CAL  CAK   single    1.522  0.020  1.522
 TTL  CAL  HAL   single    0.970  0.020  1.090
 TTL  CAJ  CAF   aromatic  1.395  0.020  1.395
 TTL  CAJ  CAI   aromatic  1.397  0.020  1.397
 TTL  CAF  CAD   aromatic  1.385  0.020  1.385
 TTL  CAF  HAF   single    0.930  0.020  1.080
 TTL  CAD  CAC   aromatic  1.390  0.020  1.390
 TTL  CAD  HAD   single    0.930  0.020  1.080
 TTL  CAC  CAE   aromatic  1.384  0.020  1.384
 TTL  CAC  HAC   single    0.930  0.020  1.080
 TTL  CAE  CAI   aromatic  1.395  0.020  1.395
 TTL  CAE  HAE   single    0.930  0.020  1.080
 TTL  CAI  CAG   single    1.506  0.020  1.506
 TTL  CAG  CAH   single    1.519  0.020  1.519
 TTL  CAG  HAG1  single    0.970  0.020  1.090
 TTL  CAG  HAG2  single    0.970  0.020  1.090
 TTL  CAH  CAK   single    1.521  0.020  1.521
 TTL  CAH  HAH1  single    0.970  0.020  1.090
 TTL  CAH  HAH2  single    0.970  0.020  1.090
 TTL  CAK  NAA   single    1.453  0.020  1.453
 TTL  CAK  HAK   single    0.970  0.020  1.090
 TTL  NAA  HAA1  single    0.890  0.020  1.040
 TTL  NAA  HAA2  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
 TTL  HAB   OAB  CAL   109.01  3.000
 TTL  HAL   CAL  CAK   106.76  3.000
 TTL  HAL   CAL  CAJ   107.90  3.000
 TTL  CAK   CAL  CAJ   112.14  3.000
 TTL  HAL   CAL  OAB   109.75  3.000
 TTL  CAK   CAL  OAB   108.73  3.000
 TTL  CAJ   CAL  OAB   111.44  3.000
 TTL  CAI   CAJ  CAF   119.05  3.000
 TTL  CAI   CAJ  CAL   121.53  3.000
 TTL  CAF   CAJ  CAL   119.40  3.000
 TTL  HAF   CAF  CAD   118.72  3.000
 TTL  HAF   CAF  CAJ   120.00  3.000
 TTL  CAD   CAF  CAJ   121.28  3.000
 TTL  HAD   CAD  CAC   120.35  3.000
 TTL  HAD   CAD  CAF   119.98  3.000
 TTL  CAC   CAD  CAF   119.68  3.000
 TTL  HAC   CAC  CAE   120.19  3.000
 TTL  HAC   CAC  CAD   120.38  3.000
 TTL  CAE   CAC  CAD   119.42  3.000
 TTL  HAE   CAE  CAI   118.95  3.000
 TTL  HAE   CAE  CAC   119.69  3.000
 TTL  CAI   CAE  CAC   121.36  3.000
 TTL  CAG   CAI  CAE   119.36  3.000
 TTL  CAG   CAI  CAJ   121.43  3.000
 TTL  CAE   CAI  CAJ   119.20  3.000
 TTL  HAG2  CAG  HAG1  105.67  3.000
 TTL  HAG2  CAG  CAH   110.46  3.000
 TTL  HAG1  CAG  CAH   109.34  3.000
 TTL  HAG2  CAG  CAI   109.71  3.000
 TTL  HAG1  CAG  CAI   108.61  3.000
 TTL  CAH   CAG  CAI   112.80  3.000
 TTL  HAH2  CAH  HAH1  106.68  3.000
 TTL  HAH2  CAH  CAK   109.15  3.000
 TTL  HAH1  CAH  CAK   110.11  3.000
 TTL  HAH2  CAH  CAG   110.55  3.000
 TTL  HAH1  CAH  CAG   109.75  3.000
 TTL  CAK   CAH  CAG   110.52  3.000
 TTL  HAK   CAK  NAA   112.84  3.000
 TTL  HAK   CAK  CAH   107.88  3.000
 TTL  NAA   CAK  CAH   110.36  3.000
 TTL  HAK   CAK  CAL   107.73  3.000
 TTL  NAA   CAK  CAL   109.28  3.000
 TTL  CAH   CAK  CAL   108.64  3.000
 TTL  HAA2  NAA  HAA1  105.74  3.000
 TTL  HAA2  NAA  CAK   109.53  3.000
 TTL  HAA1  NAA  CAK   109.26  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
 TTL  CONST_01  CAC  CAD  CAF  CAJ    0.00   0.0  0
 TTL  CONST_02  CAC  CAE  CAI  CAJ    0.00   0.0  0
 TTL  CONST_03  CAE  CAI  CAJ  CAF    0.00   0.0  0
 TTL  CONST_04  CAE  CAC  CAD  CAF    0.00   0.0  0
 TTL  CONST_05  CAI  CAJ  CAF  CAD    0.00   0.0  0
 TTL  CONST_06  CAI  CAE  CAC  CAD    0.00   0.0  0
 TTL  CONST_07  HAF  CAF  CAJ  CAL    0.00   0.0  0
 TTL  CONST_08  HAD  CAD  CAF  CAJ  180.00   0.0  0
 TTL  CONST_09  HAE  CAE  CAI  CAJ  180.00   0.0  0
 TTL  CONST_10  HAC  CAC  CAD  CAF  180.00   0.0  0
 TTL  Var_01    CAH  CAG  CAI  CAJ   16.72  30.0  1
 TTL  Var_02    CAK  CAH  CAG  CAI  -47.64  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
 TTL  chir_01  CAL  OAB  CAJ  CAK  negativ
 TTL  chir_02  CAK  NAA  CAL  CAH  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
 TTL  plan-1  CAL  0.020
 TTL  plan-1  CAJ  0.020
 TTL  plan-1  CAF  0.020
 TTL  plan-1  CAD  0.020
 TTL  plan-1  CAC  0.020
 TTL  plan-1  CAE  0.020
 TTL  plan-1  CAI  0.020
 TTL  plan-1  CAG  0.020
 TTL  plan-1  HAF  0.020
 TTL  plan-1  HAD  0.020
 TTL  plan-1  HAC  0.020
 TTL  plan-1  HAE  0.020

