# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:11:03 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1=C[C@H](O)[C@H](F)[C@@H](O)[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
 FH2  FH2  (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol  ligand  23  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FH2
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
 FH2  OAF  O  OH1   0  -0.668   1.3757  -2.1717   0.1289
 FH2  CAC  C  CH1   0  -0.006   0.5265  -1.1054   0.4997
 FH2  CAD  C  CH1   0  -0.073  -0.8556  -1.3755  -0.0845
 FH2  OAG  O  OH1   0  -0.662  -0.7131  -1.6466  -1.4563
 FH2  CAE  C  CH1   0   0.117  -1.7503  -0.1565   0.1127
 FH2  FAH  F  F     0  -0.377  -1.8047   0.1203   1.4787
 FH2  CAA  C  CH1   0   0.018  -1.1928   1.0459  -0.6223
 FH2  CAB  C  C1    0  -0.331   0.2834   1.2036  -0.3919
 FH2  CAI  C  C     0   0.024   1.0735   0.2370   0.0668
 FH2  CAJ  C  CH2   0  -0.187   2.5475   0.4148   0.2808
 FH2  OAK  O  OH1   0  -0.665   2.9281   1.7490   0.0712
 FH2  O1   O  OH1   0  -0.673  -1.9231   2.1802  -0.2070
 FH2  H1   H  HOH1  0   0.459   1.9601  -2.3679   0.8658
 FH2  H2   H  HCH1  0   0.250   0.4201  -1.0803   1.5919
 FH2  H3   H  HCH1  0   0.248  -1.2931  -2.2331   0.4445
 FH2  H4   H  HOH1  0   0.459  -1.5490  -1.9876  -1.7898
 FH2  H5   H  HCH1  0   0.242  -2.7751  -0.3655  -0.2112
 FH2  H6   H  HCH1  0   0.230  -1.3564   0.8645  -1.6932
 FH2  H7   H  H     0   0.253   0.7034   2.1657  -0.6656
 FH2  H8   H  HCH2  0   0.207   2.7881   0.0843   1.3036
 FH2  H9   H  HCH2  0   0.220   3.0863  -0.2658  -0.3906
 FH2  H10  H  HOH1  0   0.460   3.8880   1.7908   0.0933
 FH2  H11  H  HOH1  0   0.455  -1.7152   2.9033  -0.8066

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
 FH2  OAG  CAD  single  1.406  0.020  1.406
 FH2  OAF  CAC  single  1.413  0.020  1.413
 FH2  CAC  CAD  single  1.525  0.020  1.525
 FH2  CAC  CAI  single  1.513  0.020  1.513
 FH2  CAD  CAE  single  1.525  0.020  1.525
 FH2  CAI  CAJ  single  1.500  0.020  1.500
 FH2  CAI  CAB  double  1.330  0.020  1.330
 FH2  CAJ  OAK  single  1.403  0.020  1.403
 FH2  CAE  FAH  single  1.395  0.020  1.395
 FH2  CAE  CAA  single  1.515  0.020  1.515
 FH2  CAB  CAA  single  1.502  0.020  1.502
 FH2  CAA  O1   single  1.412  0.020  1.412
 FH2  OAF  H1   single  0.850  0.020  0.980
 FH2  CAC  H2   single  0.970  0.020  1.090
 FH2  CAD  H3   single  0.970  0.020  1.090
 FH2  OAG  H4   single  0.850  0.020  0.980
 FH2  CAE  H5   single  0.970  0.020  1.090
 FH2  CAA  H6   single  0.970  0.020  1.090
 FH2  CAB  H7   single  0.930  0.020  1.080
 FH2  CAJ  H8   single  0.970  0.020  1.090
 FH2  CAJ  H9   single  0.970  0.020  1.090
 FH2  OAK  H10  single  0.850  0.020  0.980
 FH2  O1   H11  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
 FH2  H1   OAF  CAC  108.57  3.000
 FH2  H2   CAC  CAI  107.43  3.000
 FH2  H2   CAC  CAD  107.30  3.000
 FH2  CAI  CAC  CAD  112.04  3.000
 FH2  H2   CAC  OAF  109.67  3.000
 FH2  CAI  CAC  OAF  112.17  3.000
 FH2  CAD  CAC  OAF  108.10  3.000
 FH2  H3   CAD  CAE  109.15  3.000
 FH2  H3   CAD  OAG  111.09  3.000
 FH2  CAE  CAD  OAG  109.87  3.000
 FH2  H3   CAD  CAC  108.35  3.000
 FH2  CAE  CAD  CAC  109.92  3.000
 FH2  OAG  CAD  CAC  108.43  3.000
 FH2  H4   OAG  CAD  108.57  3.000
 FH2  H5   CAE  CAA  110.63  3.000
 FH2  H5   CAE  FAH  106.92  3.000
 FH2  CAA  CAE  FAH  109.38  3.000
 FH2  H5   CAE  CAD  111.00  3.000
 FH2  CAA  CAE  CAD  110.84  3.000
 FH2  FAH  CAE  CAD  107.95  3.000
 FH2  H6   CAA  O1   110.03  3.000
 FH2  H6   CAA  CAB  108.25  3.000
 FH2  O1   CAA  CAB  112.26  3.000
 FH2  H6   CAA  CAE  106.68  3.000
 FH2  O1   CAA  CAE  107.73  3.000
 FH2  CAB  CAA  CAE  111.74  3.000
 FH2  H7   CAB  CAI  120.11  3.000
 FH2  H7   CAB  CAA  115.77  3.000
 FH2  CAI  CAB  CAA  124.08  3.000
 FH2  CAJ  CAI  CAB  123.15  3.000
 FH2  CAB  CAI  CAC  121.93  3.000
 FH2  CAJ  CAI  CAC  114.81  3.000
 FH2  H9   CAJ  H8   105.95  3.000
 FH2  H9   CAJ  OAK  111.41  3.000
 FH2  H8   CAJ  OAK  111.39  3.000
 FH2  H9   CAJ  CAI  108.77  3.000
 FH2  H8   CAJ  CAI  108.16  3.000
 FH2  OAK  CAJ  CAI  110.97  3.000
 FH2  H10  OAK  CAJ  107.99  3.000
 FH2  H11  O1   CAA  107.99  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
 FH2  Var_01  CAA  CAB  CAI  CAC    -4.54  30.0  1
 FH2  Var_02  OAK  CAJ  CAI  CAC  -169.88  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
 FH2  chir_01  CAC  OAF  CAD  CAI  positiv
 FH2  chir_02  CAD  OAG  CAC  CAE  negativ
 FH2  chir_03  CAE  FAH  CAA  CAD  negativ
 FH2  chir_04  CAA  O1   CAE  CAB  positiv

