# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:00:22 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](O)c1cccc(c1)C(F)(F)F
#
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
 LT5  LT5  (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol  ligand  24  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LT5
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
 LT5  FAC   F  F     0  -0.302  -3.5218   0.1167   0.3924
 LT5  CAN   C  CT    0   1.051  -2.4171  -0.5468   0.0400
 LT5  FAD   F  F     0  -0.315  -2.3079  -1.5945   0.8707
 LT5  FAE   F  F     0  -0.315  -2.6403  -1.0559  -1.1814
 LT5  CAL   C  CR6   0  -0.172  -1.1917   0.3107   0.0663
 LT5  CAI   C  CR16  0  -0.327   0.0315  -0.2759  -0.2386
 LT5  CAH   C  CR16  0  -0.303  -1.2624   1.6629   0.3721
 LT5  CAF   C  CR16  0  -0.221  -0.0984   2.4175   0.3662
 LT5  CAG   C  CR16  0  -0.315   1.1208   1.8322   0.0604
 LT5  CAK   C  CR6   0   0.125   1.1992   0.4756  -0.2412
 LT5  CAM   C  CH1   0  -0.033   2.5190  -0.2086  -0.5285
 LT5  OAB   O  OH1   0  -0.660   3.4701   0.6569  -1.1026
 LT5  CAJ   C  CH2   0  -0.307   3.0507  -0.8739   0.7388
 LT5  NAA   N  NH2   0  -0.798   4.2309  -1.6691   0.4544
 LT5  HAI   H  HCR6  0   0.268   0.0869  -1.3309  -0.4848
 LT5  HAH   H  HCR6  0   0.271  -2.2039   2.1375   0.6108
 LT5  HAF   H  HCR6  0   0.268  -0.1454   3.4728   0.5987
 LT5  HAG   H  HCR6  0   0.252   2.0081   2.4519   0.0574
 LT5  HAM   H  HCH1  0   0.245   2.3457  -0.9932  -1.2718
 LT5  HOAB  H  HOH1  0   0.451   3.8471   1.2173  -0.4157
 LT5  HAJ   H  HCH2  0   0.204   3.2034  -0.0915   1.5003
 LT5  HAJA  H  HCH2  0   0.238   2.2752  -1.5331   1.1349
 LT5  HNAA  H  HNH2  0   0.342   5.0078  -1.0610   0.2294
 LT5  HNAB  H  HNH2  0   0.353   4.5064  -2.1671   1.2906

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
 LT5  FAC  CAN   single    1.336  0.020  1.336
 LT5  CAL  CAN   single    1.496  0.020  1.496
 LT5  FAE  CAN   single    1.342  0.020  1.342
 LT5  CAN  FAD   single    1.341  0.020  1.341
 LT5  CAI  CAL   aromatic  1.390  0.020  1.390
 LT5  CAL  CAH   aromatic  1.388  0.020  1.388
 LT5  CAK  CAI   aromatic  1.389  0.020  1.389
 LT5  CAI  HAI   single    0.930  0.020  1.080
 LT5  CAF  CAH   aromatic  1.387  0.020  1.387
 LT5  CAH  HAH   single    0.930  0.020  1.080
 LT5  CAG  CAF   aromatic  1.387  0.020  1.387
 LT5  CAF  HAF   single    0.930  0.020  1.080
 LT5  CAK  CAG   aromatic  1.392  0.020  1.392
 LT5  CAG  HAG   single    0.930  0.020  1.080
 LT5  CAM  CAK   single    1.514  0.020  1.514
 LT5  CAJ  CAM   single    1.527  0.020  1.527
 LT5  CAM  OAB   single    1.408  0.020  1.408
 LT5  CAM  HAM   single    0.970  0.020  1.090
 LT5  OAB  HOAB  single    0.850  0.020  0.980
 LT5  NAA  CAJ   single    1.451  0.020  1.451
 LT5  CAJ  HAJ   single    0.970  0.020  1.090
 LT5  CAJ  HAJA  single    0.970  0.020  1.090
 LT5  NAA  HNAA  single    0.890  0.020  1.040
 LT5  NAA  HNAB  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
 LT5  CAL   CAN  FAE   111.70  3.000
 LT5  FAE   CAN  FAD   106.31  3.000
 LT5  CAL   CAN  FAD   111.72  3.000
 LT5  FAD   CAN  FAC   106.97  3.000
 LT5  FAE   CAN  FAC   106.92  3.000
 LT5  CAL   CAN  FAC   112.83  3.000
 LT5  CAH   CAL  CAI   120.26  3.000
 LT5  CAH   CAL  CAN   121.37  3.000
 LT5  CAI   CAL  CAN   118.36  3.000
 LT5  HAI   CAI  CAK   118.88  3.000
 LT5  HAI   CAI  CAL   120.32  3.000
 LT5  CAK   CAI  CAL   120.79  3.000
 LT5  HAH   CAH  CAF   119.53  3.000
 LT5  HAH   CAH  CAL   121.38  3.000
 LT5  CAF   CAH  CAL   119.09  3.000
 LT5  HAF   CAF  CAG   119.83  3.000
 LT5  HAF   CAF  CAH   119.56  3.000
 LT5  CAG   CAF  CAH   120.61  3.000
 LT5  HAG   CAG  CAK   120.74  3.000
 LT5  HAG   CAG  CAF   118.67  3.000
 LT5  CAK   CAG  CAF   120.58  3.000
 LT5  CAM   CAK  CAG   122.05  3.000
 LT5  CAM   CAK  CAI   119.26  3.000
 LT5  CAG   CAK  CAI   118.66  3.000
 LT5  HAM   CAM  CAJ   107.84  3.000
 LT5  HAM   CAM  OAB   105.69  3.000
 LT5  CAJ   CAM  OAB   111.78  3.000
 LT5  HAM   CAM  CAK   108.35  3.000
 LT5  OAB   CAM  CAK   112.85  3.000
 LT5  CAJ   CAM  CAK   110.06  3.000
 LT5  HOAB  OAB  CAM   109.34  3.000
 LT5  HAJA  CAJ  HAJ   106.04  3.000
 LT5  HAJA  CAJ  NAA   108.53  3.000
 LT5  HAJ   CAJ  NAA   114.31  3.000
 LT5  HAJA  CAJ  CAM   108.47  3.000
 LT5  HAJ   CAJ  CAM   108.19  3.000
 LT5  NAA   CAJ  CAM   111.05  3.000
 LT5  HNAB  NAA  HNAA  105.70  3.000
 LT5  HNAB  NAA  CAJ   109.22  3.000
 LT5  HNAA  NAA  CAJ   109.80  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
 LT5  CONST_01  CAG   CAK  CAI  CAL    0.00   0.0  0
 LT5  CONST_02  CAG   CAF  CAH  CAL    0.00   0.0  0
 LT5  CONST_03  CAF   CAH  CAL  CAI    0.00   0.0  0
 LT5  CONST_04  CAF   CAG  CAK  CAI    0.00   0.0  0
 LT5  CONST_05  CAK   CAI  CAL  CAH    0.00   0.0  0
 LT5  CONST_06  CAK   CAG  CAF  CAH    0.00   0.0  0
 LT5  CONST_07  CAK   CAI  CAL  CAN  180.00   0.0  0
 LT5  CONST_08  CAF   CAH  CAL  CAN  180.00   0.0  0
 LT5  CONST_09  CAM   CAK  CAI  CAL  180.00   0.0  0
 LT5  CONST_10  CAM   CAK  CAG  CAF  180.00   0.0  0
 LT5  CONST_11  HAF   CAF  CAH  CAL  180.00   0.0  0
 LT5  CONST_12  HAH   CAH  CAL  CAI  180.00   0.0  0
 LT5  CONST_13  HAG   CAG  CAK  CAI  180.00   0.0  0
 LT5  CONST_14  HAI   CAI  CAL  CAH  180.00   0.0  0
 LT5  Var_01    CAI   CAL  CAN  FAC  177.92  30.0  2
 LT5  Var_02    HNAA  NAA  CAJ  CAM   69.97  30.0  3

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
 LT5  chir_01  CAM  CAK  CAJ  OAB  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
 LT5  plan-1  CAN  0.020
 LT5  plan-1  CAL  0.020
 LT5  plan-1  CAI  0.020
 LT5  plan-1  CAH  0.020
 LT5  plan-1  CAF  0.020
 LT5  plan-1  CAG  0.020
 LT5  plan-1  CAK  0.020
 LT5  plan-1  CAM  0.020
 LT5  plan-1  HAI  0.020
 LT5  plan-1  HAH  0.020
 LT5  plan-1  HAF  0.020
 LT5  plan-1  HAG  0.020

