# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:10:00 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[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
 FHN  FHN  (2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium  ligand  29  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FHN
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
 FHN  O2    O  OH1   0  -0.662   2.6598   0.9515   0.5021
 FHN  C2    C  CH1   0   0.059   1.2728   0.7625   0.5580
 FHN  C3    C  CH1   0  -0.033   0.5618   1.3524  -0.6578
 FHN  O3    O  OH1   0  -0.666   0.7641   2.7449  -0.6008
 FHN  C4    C  CH1   0   0.009  -0.9360   1.0274  -0.6263
 FHN  O4    O  OH1   0  -0.657  -1.5602   1.6242   0.4784
 FHN  C5    C  CH1   0  -0.177  -1.1434  -0.4769  -0.5629
 FHN  C7    C  CH2   0  -0.172  -2.5888  -0.9538  -0.5241
 FHN  O7    O  OH1   0  -0.660  -3.1585  -0.6847   0.7313
 FHN  N     N  NT2   1  -0.671  -0.4241  -1.0239   0.6277
 FHN  C1    C  CH1   0  -0.192   1.0437  -0.7440   0.6773
 FHN  C6    C  CH2   0  -0.148   1.7528  -1.5895  -0.3714
 FHN  O6    O  OH1   0  -0.669   1.3169  -2.9140  -0.1795
 FHN  H2    H  HOH1  0   0.462   2.8328   1.8991   0.4944
 FHN  HA    H  HCH1  0   0.251   0.8535   1.2318   1.4594
 FHN  H3    H  HCH1  0   0.244   0.9917   0.9303  -1.5755
 FHN  H1    H  HCH1  0   0.332   1.3630  -1.0767   1.6668
 FHN  HB    H  HOH1  0   0.468   0.6406   3.1166  -1.4802
 FHN  H4    H  HCH1  0   0.259  -1.3826   1.3632  -1.5737
 FHN  HC    H  HOH1  0   0.457  -1.2893   2.5499   0.5026
 FHN  H5    H  HCH1  0   0.328  -0.6848  -0.9182  -1.4494
 FHN  H71C  H  HCH2  0   0.236  -3.1224  -0.4577  -1.3434
 FHN  H72C  H  HCH2  0   0.248  -2.5979  -2.0261  -0.7458
 FHN  HN1   H  HNT2  0   0.466  -0.8779  -0.6733   1.4753
 FHN  HN2   H  HNT2  0   0.470  -0.5405  -2.0411   0.6586
 FHN  H7    H  HOH1  0   0.469  -3.8095  -1.3659   0.9205
 FHN  H61C  H  HCH2  0   0.224   1.5368  -1.2381  -1.3859
 FHN  H62C  H  HCH2  0   0.253   2.8295  -1.4820  -0.2172
 FHN  H6    H  HOH1  0   0.473   1.6097  -3.4498  -0.9224

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
 FHN  O2  C2    single  1.401  0.020  1.401
 FHN  C2  C3    single  1.527  0.020  1.527
 FHN  C2  C1    single  1.529  0.020  1.529
 FHN  C3  O3    single  1.408  0.020  1.408
 FHN  C3  C4    single  1.533  0.020  1.533
 FHN  C4  O4    single  1.402  0.020  1.402
 FHN  C4  C5    single  1.520  0.020  1.520
 FHN  C5  C7    single  1.522  0.020  1.522
 FHN  C5  N     single  1.495  0.020  1.495
 FHN  C7  O7    single  1.405  0.020  1.405
 FHN  N   C1    single  1.495  0.020  1.495
 FHN  C1  C6    single  1.522  0.020  1.522
 FHN  C6  O6    single  1.407  0.020  1.407
 FHN  O2  H2    single  0.850  0.020  0.980
 FHN  C2  HA    single  0.970  0.020  1.090
 FHN  C3  H3    single  0.970  0.020  1.090
 FHN  C1  H1    single  0.970  0.020  1.090
 FHN  O3  HB    single  0.850  0.020  0.980
 FHN  C4  H4    single  0.970  0.020  1.090
 FHN  O4  HC    single  0.850  0.020  0.980
 FHN  C5  H5    single  0.970  0.020  1.090
 FHN  C7  H71C  single  0.970  0.020  1.090
 FHN  C7  H72C  single  0.970  0.020  1.090
 FHN  N   HN1   single  0.890  0.020  1.040
 FHN  N   HN2   single  0.890  0.020  1.040
 FHN  O7  H7    single  0.850  0.020  0.980
 FHN  C6  H61C  single  0.970  0.020  1.090
 FHN  C6  H62C  single  0.970  0.020  1.090
 FHN  O6  H6    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
 FHN  H2    O2  C2    108.11  3.000
 FHN  HA    C2  C1    107.43  3.000
 FHN  HA    C2  C3    108.08  3.000
 FHN  C1    C2  C3    111.91  3.000
 FHN  HA    C2  O2    110.66  3.000
 FHN  C1    C2  O2    106.53  3.000
 FHN  C3    C2  O2    112.16  3.000
 FHN  H3    C3  C4    108.55  3.000
 FHN  H3    C3  O3    110.96  3.000
 FHN  C4    C3  O3    110.44  3.000
 FHN  H3    C3  C2    109.56  3.000
 FHN  C4    C3  C2    110.90  3.000
 FHN  O3    C3  C2    106.44  3.000
 FHN  HB    O3  C3    109.05  3.000
 FHN  H4    C4  C5    106.42  3.000
 FHN  H4    C4  O4    111.59  3.000
 FHN  C5    C4  O4    109.13  3.000
 FHN  H4    C4  C3    108.32  3.000
 FHN  C5    C4  C3    110.13  3.000
 FHN  O4    C4  C3    111.15  3.000
 FHN  HC    O4  C4    107.65  3.000
 FHN  H5    C5  N     107.27  3.000
 FHN  H5    C5  C7    107.04  3.000
 FHN  N     C5  C7    108.78  3.000
 FHN  H5    C5  C4    108.00  3.000
 FHN  N     C5  C4    109.25  3.000
 FHN  C7    C5  C4    116.15  3.000
 FHN  H72C  C7  H71C  106.72  3.000
 FHN  H72C  C7  O7    111.42  3.000
 FHN  H71C  C7  O7    112.57  3.000
 FHN  H72C  C7  C5    108.03  3.000
 FHN  H71C  C7  C5    107.53  3.000
 FHN  O7    C7  C5    110.36  3.000
 FHN  H7    O7  C7    108.36  3.000
 FHN  HN2   N   HN1   105.36  3.000
 FHN  HN2   N   C1    107.25  3.000
 FHN  HN1   N   C1    110.10  3.000
 FHN  HN2   N   C5    109.43  3.000
 FHN  HN1   N   C5    108.72  3.000
 FHN  C1    N   C5    115.49  3.000
 FHN  H1    C1  C6    108.59  3.000
 FHN  H1    C1  N     105.08  3.000
 FHN  C6    C1  N     109.30  3.000
 FHN  H1    C1  C2    109.10  3.000
 FHN  C6    C1  C2    115.07  3.000
 FHN  N     C1  C2    109.22  3.000
 FHN  H62C  C6  H61C  107.06  3.000
 FHN  H62C  C6  O6    112.24  3.000
 FHN  H61C  C6  O6    111.54  3.000
 FHN  H62C  C6  C1    107.89  3.000
 FHN  H61C  C6  C1    111.59  3.000
 FHN  O6    C6  C1    106.53  3.000
 FHN  H6    O6  C6    108.95  3.000

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
 FHN  chir_01  C2  O2  C3  C1  negativ
 FHN  chir_02  C3  O3  C2  C4  negativ
 FHN  chir_03  C4  O4  C5  C3  positiv
 FHN  chir_04  C5  N   C4  C7  positiv
 FHN  chir_05  C1  N   C2  C6  positiv

