# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:22:40 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](O)c1ccc(O)c(O)c1
#
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
 LNR  LNR  4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol  ligand  23  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LNR
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
 LNR  OAC   O  OH1   0  -0.646  -2.6867  -1.6427   0.0087
 LNR  CAJ   C  CR6   0   0.274  -1.7761  -0.6421  -0.0101
 LNR  CAG   C  CR16  0  -0.420  -0.4273  -0.8289  -0.2555
 LNR  CAI   C  CR6   0   0.278  -2.2703   0.6476   0.2304
 LNR  OAB   O  OH1   0  -0.636  -3.5802   0.8731   0.4728
 LNR  CAE   C  CR16  0  -0.329  -1.3901   1.7154   0.2110
 LNR  CAF   C  CR16  0  -0.344  -0.0355   1.5194  -0.0410
 LNR  CAK   C  CR6   0   0.091   0.4619   0.2459  -0.2712
 LNR  CAL   C  CH1   0  -0.025   1.9336  -0.0248  -0.5009
 LNR  OAD   O  OH1   0  -0.662   2.6304   1.0962  -0.9955
 LNR  CAH   C  CH2   0  -0.306   2.5814  -0.5702   0.7702
 LNR  NAA   N  NH2   0  -0.799   3.9537  -0.9761   0.5241
 LNR  HOAC  H  HOH1  0   0.481  -2.2585  -2.4981  -0.1044
 LNR  HAG   H  HCR6  0   0.266  -0.0612  -1.8335  -0.4470
 LNR  HOAB  H  HOH1  0   0.471  -4.0667   0.0411   0.5039
 LNR  HAE   H  HCR6  0   0.262  -1.7703   2.7130   0.3938
 LNR  HAF   H  HCR6  0   0.237   0.6154   2.3838  -0.0552
 LNR  HAL   H  HCH1  0   0.236   2.0287  -0.7911  -1.2773
 LNR  HOAD  H  HOH1  0   0.448   2.7697   1.7242  -0.2780
 LNR  HAH   H  HCH2  0   0.200   2.4669   0.1840   1.5661
 LNR  HAHA  H  HCH2  0   0.234   2.0140  -1.4441   1.0964
 LNR  HNAA  H  HNH2  0   0.340   4.5210  -0.1611   0.3301
 LNR  HNAB  H  HNH2  0   0.351   4.3382  -1.3828   1.3668

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
 LNR  CAJ  OAC   single    1.353  0.020  1.353
 LNR  OAC  HOAC  single    0.850  0.020  0.980
 LNR  CAG  CAJ   aromatic  1.384  0.020  1.384
 LNR  CAJ  CAI   aromatic  1.402  0.020  1.402
 LNR  CAK  CAG   aromatic  1.395  0.020  1.395
 LNR  CAG  HAG   single    0.930  0.020  1.080
 LNR  CAE  CAI   aromatic  1.384  0.020  1.384
 LNR  CAI  OAB   single    1.351  0.020  1.351
 LNR  OAB  HOAB  single    0.850  0.020  0.980
 LNR  CAF  CAE   aromatic  1.392  0.020  1.392
 LNR  CAE  HAE   single    0.930  0.020  1.080
 LNR  CAK  CAF   aromatic  1.386  0.020  1.386
 LNR  CAF  HAF   single    0.930  0.020  1.080
 LNR  CAL  CAK   single    1.514  0.020  1.514
 LNR  CAH  CAL   single    1.527  0.020  1.527
 LNR  OAD  CAL   single    1.410  0.020  1.410
 LNR  CAL  HAL   single    0.970  0.020  1.090
 LNR  OAD  HOAD  single    0.850  0.020  0.980
 LNR  NAA  CAH   single    1.452  0.020  1.452
 LNR  CAH  HAH   single    0.970  0.020  1.090
 LNR  CAH  HAHA  single    0.970  0.020  1.090
 LNR  NAA  HNAA  single    0.890  0.020  1.040
 LNR  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
 LNR  HOAC  OAC  CAJ   110.85  3.000
 LNR  CAI   CAJ  CAG   119.88  3.000
 LNR  CAI   CAJ  OAC   116.15  3.000
 LNR  CAG   CAJ  OAC   123.97  3.000
 LNR  HAG   CAG  CAK   119.72  3.000
 LNR  HAG   CAG  CAJ   118.99  3.000
 LNR  CAK   CAG  CAJ   121.29  3.000
 LNR  CAE   CAI  OAB   119.37  3.000
 LNR  OAB   CAI  CAJ   121.74  3.000
 LNR  CAE   CAI  CAJ   118.89  3.000
 LNR  HOAB  OAB  CAI   110.54  3.000
 LNR  HAE   CAE  CAF   120.13  3.000
 LNR  HAE   CAE  CAI   119.01  3.000
 LNR  CAF   CAE  CAI   120.86  3.000
 LNR  HAF   CAF  CAK   121.05  3.000
 LNR  HAF   CAF  CAE   118.38  3.000
 LNR  CAK   CAF  CAE   120.57  3.000
 LNR  CAL   CAK  CAF   122.56  3.000
 LNR  CAL   CAK  CAG   118.92  3.000
 LNR  CAF   CAK  CAG   118.50  3.000
 LNR  HAL   CAL  CAH   107.66  3.000
 LNR  HAL   CAL  OAD   105.35  3.000
 LNR  CAH   CAL  OAD   111.49  3.000
 LNR  HAL   CAL  CAK   108.49  3.000
 LNR  OAD   CAL  CAK   113.05  3.000
 LNR  CAH   CAL  CAK   110.48  3.000
 LNR  HOAD  OAD  CAL   109.18  3.000
 LNR  HAHA  CAH  HAH   106.13  3.000
 LNR  HAHA  CAH  NAA   108.55  3.000
 LNR  HAH   CAH  NAA   114.31  3.000
 LNR  HAHA  CAH  CAL   108.30  3.000
 LNR  HAH   CAH  CAL   108.21  3.000
 LNR  NAA   CAH  CAL   111.08  3.000
 LNR  HNAB  NAA  HNAA  105.69  3.000
 LNR  HNAB  NAA  CAH   109.30  3.000
 LNR  HNAA  NAA  CAH   109.71  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
 LNR  CONST_01  CAF   CAK  CAG  CAJ    0.00   0.0  0
 LNR  CONST_02  CAF   CAE  CAI  CAJ    0.00   0.0  0
 LNR  CONST_03  CAE   CAI  CAJ  CAG    0.00   0.0  0
 LNR  CONST_04  CAE   CAF  CAK  CAG    0.00   0.0  0
 LNR  CONST_05  CAK   CAG  CAJ  CAI    0.00   0.0  0
 LNR  CONST_06  CAK   CAF  CAE  CAI    0.00   0.0  0
 LNR  CONST_07  CAK   CAG  CAJ  OAC  180.00   0.0  0
 LNR  CONST_08  CAE   CAI  CAJ  OAC  180.00   0.0  0
 LNR  CONST_09  CAL   CAK  CAG  CAJ  180.00   0.0  0
 LNR  CONST_10  OAB   CAI  CAJ  CAG  180.00   0.0  0
 LNR  CONST_11  CAF   CAE  CAI  OAB  180.00   0.0  0
 LNR  CONST_12  CAL   CAK  CAF  CAE  180.00   0.0  0
 LNR  CONST_13  HAE   CAE  CAI  CAJ  180.00   0.0  0
 LNR  CONST_14  HAF   CAF  CAK  CAG  180.00   0.0  0
 LNR  CONST_15  HAG   CAG  CAJ  CAI  180.00   0.0  0
 LNR  Var_01    HNAA  NAA  CAH  CAL   67.89  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
 LNR  chir_01  CAL  CAK  CAH  OAD  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
 LNR  plan-1  OAC  0.020
 LNR  plan-1  CAJ  0.020
 LNR  plan-1  CAG  0.020
 LNR  plan-1  CAI  0.020
 LNR  plan-1  OAB  0.020
 LNR  plan-1  CAE  0.020
 LNR  plan-1  CAF  0.020
 LNR  plan-1  CAK  0.020
 LNR  plan-1  CAL  0.020
 LNR  plan-1  HAG  0.020
 LNR  plan-1  HAE  0.020
 LNR  plan-1  HAF  0.020

