# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:09:23 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)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
 5FW  5FW  4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol  ligand  32  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5FW
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
 5FW  CAI   C  CH3   0  -0.659   5.2047  -1.0795  -0.0671
 5FW  CAG   C  CH1   0  -0.087   3.8876  -0.7123   0.6025
 5FW  CAJ   C  CH3   0  -0.666   4.1249   0.2330   1.7812
 5FW  NAD   N  NH1   0  -0.592   2.9703  -0.2011  -0.4073
 5FW  CAF   C  CH2   0  -0.289   1.6261   0.0575   0.0596
 5FW  CAE   C  CH1   0  -0.025   0.6765   0.3239  -1.1083
 5FW  OAA   O  OH1   0  -0.661   1.0796   1.4492  -1.8534
 5FW  CAH   C  CR6   0   0.083  -0.7513   0.4216  -0.6113
 5FW  CAK   C  CR16  0  -0.419  -1.3944  -0.7380  -0.1752
 5FW  CAL   C  CR16  0  -0.349  -1.4378   1.6234  -0.5413
 5FW  CAN   C  CR16  0  -0.328  -2.7339   1.6705  -0.0355
 5FW  CAO   C  CR6   0   0.277  -3.3673   0.5215   0.4035
 5FW  OAC   O  OH1   0  -0.636  -4.6263   0.6013   0.8881
 5FW  CAM   C  CR6   0   0.275  -2.6821  -0.6996   0.3283
 5FW  OAB   O  OH1   0  -0.646  -3.3554  -1.7889   0.7657
 5FW  HAI1  H  HCH3  0   0.224   5.8940  -1.5286   0.6487
 5FW  HAI2  H  HCH3  0   0.228   5.0477  -1.7908  -0.8785
 5FW  HAI3  H  HCH3  0   0.215   5.6921  -0.1943  -0.4837
 5FW  HAG   H  HCH1  0   0.216   3.4385  -1.6331   0.9924
 5FW  HAJ1  H  HCH3  0   0.213   4.5814   1.1666   1.4423
 5FW  HAJ2  H  HCH3  0   0.229   3.1968   0.4824   2.2975
 5FW  HAJ3  H  HCH3  0   0.224   4.7952  -0.2181   2.5147
 5FW  HAD   H  HNH1  0   0.332   3.3586   0.6424  -0.8141
 5FW  HAF1  H  HCH2  0   0.233   1.2731  -0.8281   0.5942
 5FW  HAF2  H  HCH2  0   0.202   1.5428   0.8974   0.7695
 5FW  HAE   H  HCH1  0   0.236   0.7504  -0.5252  -1.7957
 5FW  HAA   H  HOH1  0   0.449   1.2204   2.1881  -1.2510
 5FW  HAK   H  HCR6  0   0.266  -0.8808  -1.6934  -0.2339
 5FW  HAL   H  HCR6  0   0.240  -0.9843   2.5451  -0.8799
 5FW  HAN   H  HCR6  0   0.261  -3.2620   2.6148   0.0191
 5FW  HAC   H  HOH1  0   0.471  -4.9478  -0.2721   1.1399
 5FW  HAB   H  HOH1  0   0.481  -2.8122  -2.5812   0.6902

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
 5FW  CAI  CAG   single    1.522  0.020  1.522
 5FW  CAG  CAJ   single    1.530  0.020  1.530
 5FW  CAG  NAD   single    1.457  0.020  1.457
 5FW  NAD  CAF   single    1.446  0.020  1.446
 5FW  CAF  CAE   single    1.529  0.020  1.529
 5FW  CAE  OAA   single    1.409  0.020  1.409
 5FW  CAE  CAH   single    1.515  0.020  1.515
 5FW  CAH  CAK   aromatic  1.396  0.020  1.396
 5FW  CAH  CAL   aromatic  1.386  0.020  1.386
 5FW  CAK  CAM   aromatic  1.383  0.020  1.383
 5FW  CAL  CAN   aromatic  1.392  0.020  1.392
 5FW  CAN  CAO   aromatic  1.384  0.020  1.384
 5FW  CAO  OAC   single    1.351  0.020  1.351
 5FW  CAO  CAM   aromatic  1.402  0.020  1.402
 5FW  CAM  OAB   single    1.353  0.020  1.353
 5FW  CAI  HAI1  single    0.970  0.020  1.090
 5FW  CAI  HAI2  single    0.970  0.020  1.090
 5FW  CAI  HAI3  single    0.970  0.020  1.090
 5FW  CAG  HAG   single    0.970  0.020  1.090
 5FW  CAJ  HAJ1  single    0.970  0.020  1.090
 5FW  CAJ  HAJ2  single    0.970  0.020  1.090
 5FW  CAJ  HAJ3  single    0.970  0.020  1.090
 5FW  NAD  HAD   single    0.890  0.020  1.040
 5FW  CAF  HAF1  single    0.970  0.020  1.090
 5FW  CAF  HAF2  single    0.970  0.020  1.090
 5FW  CAE  HAE   single    0.970  0.020  1.090
 5FW  OAA  HAA   single    0.850  0.020  0.980
 5FW  CAK  HAK   single    0.930  0.020  1.080
 5FW  CAL  HAL   single    0.930  0.020  1.080
 5FW  CAN  HAN   single    0.930  0.020  1.080
 5FW  OAC  HAC   single    0.850  0.020  0.980
 5FW  OAB  HAB   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
 5FW  HAI3  CAI  HAI2  107.99  3.000
 5FW  HAI3  CAI  HAI1  107.57  3.000
 5FW  HAI2  CAI  HAI1  108.11  3.000
 5FW  HAI3  CAI  CAG   110.98  3.000
 5FW  HAI2  CAI  CAG   111.10  3.000
 5FW  HAI1  CAI  CAG   110.94  3.000
 5FW  HAG   CAG  NAD   106.46  3.000
 5FW  HAG   CAG  CAJ   107.97  3.000
 5FW  NAD   CAG  CAJ   114.52  3.000
 5FW  HAG   CAG  CAI   107.96  3.000
 5FW  NAD   CAG  CAI   108.93  3.000
 5FW  CAJ   CAG  CAI   110.72  3.000
 5FW  HAJ3  CAJ  HAJ2  107.39  3.000
 5FW  HAJ3  CAJ  HAJ1  107.76  3.000
 5FW  HAJ2  CAJ  HAJ1  107.87  3.000
 5FW  HAJ3  CAJ  CAG   110.96  3.000
 5FW  HAJ2  CAJ  CAG   111.96  3.000
 5FW  HAJ1  CAJ  CAG   110.71  3.000
 5FW  HAD   NAD  CAF   109.68  3.000
 5FW  HAD   NAD  CAG   109.21  3.000
 5FW  CAF   NAD  CAG   115.10  3.000
 5FW  HAF2  CAF  HAF1  106.13  3.000
 5FW  HAF2  CAF  CAE   108.19  3.000
 5FW  HAF1  CAF  CAE   108.32  3.000
 5FW  HAF2  CAF  NAD   114.47  3.000
 5FW  HAF1  CAF  NAD   108.25  3.000
 5FW  CAE   CAF  NAD   111.22  3.000
 5FW  HAE   CAE  CAH   108.64  3.000
 5FW  HAE   CAE  OAA   105.54  3.000
 5FW  CAH   CAE  OAA   113.06  3.000
 5FW  HAE   CAE  CAF   107.61  3.000
 5FW  CAH   CAE  CAF   110.25  3.000
 5FW  OAA   CAE  CAF   111.44  3.000
 5FW  HAA   OAA  CAE   108.89  3.000
 5FW  CAL   CAH  CAK   118.45  3.000
 5FW  CAL   CAH  CAE   122.64  3.000
 5FW  CAK   CAH  CAE   118.89  3.000
 5FW  HAK   CAK  CAM   118.96  3.000
 5FW  HAK   CAK  CAH   119.73  3.000
 5FW  CAM   CAK  CAH   121.31  3.000
 5FW  HAL   CAL  CAN   118.38  3.000
 5FW  HAL   CAL  CAH   121.03  3.000
 5FW  CAN   CAL  CAH   120.60  3.000
 5FW  HAN   CAN  CAO   119.00  3.000
 5FW  HAN   CAN  CAL   120.11  3.000
 5FW  CAO   CAN  CAL   120.89  3.000
 5FW  CAM   CAO  OAC   121.73  3.000
 5FW  CAM   CAO  CAN   118.85  3.000
 5FW  OAC   CAO  CAN   119.42  3.000
 5FW  HAC   OAC  CAO   110.54  3.000
 5FW  OAB   CAM  CAO   116.14  3.000
 5FW  OAB   CAM  CAK   123.95  3.000
 5FW  CAO   CAM  CAK   119.91  3.000
 5FW  HAB   OAB  CAM   110.86  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
 5FW  CONST_01  CAO   CAM  CAK  CAH     0.00   0.0  0
 5FW  CONST_02  CAO   CAN  CAL  CAH     0.00   0.0  0
 5FW  CONST_03  CAN   CAL  CAH  CAK     0.00   0.0  0
 5FW  CONST_04  CAN   CAO  CAM  CAK     0.00   0.0  0
 5FW  CONST_05  CAM   CAK  CAH  CAL     0.00   0.0  0
 5FW  CONST_06  CAM   CAO  CAN  CAL     0.00   0.0  0
 5FW  CONST_07  CAM   CAK  CAH  CAE   180.00   0.0  0
 5FW  CONST_08  CAN   CAL  CAH  CAE   180.00   0.0  0
 5FW  CONST_09  OAB   CAM  CAK  CAH   180.00   0.0  0
 5FW  CONST_10  OAC   CAO  CAM  CAK   180.00   0.0  0
 5FW  CONST_11  OAC   CAO  CAN  CAL   180.00   0.0  0
 5FW  CONST_12  OAB   CAM  CAO  CAN   180.00   0.0  0
 5FW  CONST_13  HAN   CAN  CAL  CAH   180.00   0.0  0
 5FW  CONST_14  HAL   CAL  CAH  CAK   180.00   0.0  0
 5FW  CONST_15  HAK   CAK  CAH  CAL   180.00   0.0  0
 5FW  Var_01    CAF   NAD  CAG  CAI   173.76  30.0  3
 5FW  Var_02    CAE   CAF  NAD  CAG  -168.88  30.0  3
 5FW  Var_03    HAJ1  CAJ  CAG  CAI    61.54  30.0  3
 5FW  Var_04    HAI1  CAI  CAG  CAJ    56.99  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
 5FW  chir_01  CAE  CAF  OAA  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
 5FW  plan-1  CAE  0.020
 5FW  plan-1  CAH  0.020
 5FW  plan-1  CAK  0.020
 5FW  plan-1  CAL  0.020
 5FW  plan-1  CAN  0.020
 5FW  plan-1  CAO  0.020
 5FW  plan-1  OAC  0.020
 5FW  plan-1  CAM  0.020
 5FW  plan-1  OAB  0.020
 5FW  plan-1  HAK  0.020
 5FW  plan-1  HAL  0.020
 5FW  plan-1  HAN  0.020

