# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 17:53:23 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=O)C(O)=O
#
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
 FHY  FHY  '(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid'  ligand  66  35  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FHY
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
 FHY  CBI  C  CH3    0  -0.785   1.3147  -3.9719   1.4301
 FHY  CBG  C  C      0   0.540   0.7036  -3.2124   0.2808
 FHY  OBH  O  O      0  -0.514  -0.3777  -3.5258  -0.2080
 FHY  NBF  N  NH1    0  -0.602   1.4218  -2.1599  -0.1391
 FHY  CBE  C  CH1    0  -0.207   1.0417  -1.2993  -1.2292
 FHY  CBB  C  CH1    0   0.325   2.2167  -1.1299  -2.1957
 FHY  OBC  O  O2     0  -0.483   2.6482  -2.3655  -2.6025
 FHY  CBD  C  CH3    0  -0.414   3.5668  -2.3443  -3.6802
 FHY  OBA  O  O2     0  -0.502   3.2792  -0.4618  -1.5470
 FHY  CAZ  C  CH1    0   0.006   2.8957   0.8425  -1.1850
 FHY  CAY  C  CH2    0  -0.224   4.0615   1.6031  -0.5825
 FHY  OAX  O  O2     0  -0.495   3.6009   2.8778  -0.1920
 FHY  CAS  C  CT     0   0.379   2.5318   2.8540   0.7244
 FHY  CAT  C  CH3    0  -0.704   2.0672   4.2893   0.8912
 FHY  CAU  C  C      0   0.359   2.9709   2.3053   2.1240
 FHY  OAV  O  OC    -1  -0.593   4.1546   2.5152   2.4388
 FHY  OAW  O  O      0  -0.588   2.0790   1.7840   2.8133
 FHY  OAR  O  O2     0  -0.498   1.4429   2.1373   0.1849
 FHY  CAQ  C  CH1    0   0.006   1.7731   0.8151  -0.1492
 FHY  CAP  C  CH1    0   0.033   0.5823   0.0902  -0.7418
 FHY  O1   O  O2     0  -0.490  -0.4304  -0.0160   0.2347
 FHY  C1   C  CH1    0   0.331  -1.7150  -0.1056  -0.2552
 FHY  O5   O  O2     0  -0.490  -2.0844   1.1507  -0.7552
 FHY  C5   C  CH1    0  -0.024  -3.3453   1.1545  -1.3919
 FHY  C6   C  CH2    0  -0.159  -3.5566   2.5229  -2.0003
 FHY  O6   O  OH1    0  -0.667  -2.5991   2.7291  -3.0095
 FHY  C4   C  CH1    0  -0.002  -4.4253   0.8072  -0.3619
 FHY  O4   O  OH1    0  -0.673  -5.6920   0.6519  -0.9626
 FHY  C3   C  CH1    0   0.048  -4.0881  -0.5167   0.3194
 FHY  O3   O  OH1    0  -0.658  -4.9706  -0.7990   1.3708
 FHY  C2   C  CH1    0  -0.161  -2.6648  -0.4953   0.8784
 FHY  N2   N  NH1    0  -0.638  -2.3104  -1.7680   1.4467
 FHY  C7   C  C      0   0.525  -2.3120  -2.0274   2.7661
 FHY  O7   O  O      0  -0.507  -2.5805  -1.1937   3.6200
 FHY  C8   C  CH3    0  -0.791  -1.9627  -3.4484   3.1371
 FHY  H1   H  HCH3   0   0.265   1.0328  -5.0208   1.3780
 FHY  H2   H  HCH3   0   0.259   2.4006  -3.8955   1.4562
 FHY  H3   H  HCH3   0   0.271   0.9344  -3.5701   2.3705
 FHY  H4   H  HNH1   0   0.403   2.3143  -1.9942   0.2993
 FHY  H5   H  HCH1   0   0.292   0.2252  -1.7785  -1.7717
 FHY  H6   H  HCH1   0   0.209   1.8828  -0.5201  -3.0562
 FHY  H7   H  HCH3   0   0.241   3.6983  -3.3725  -4.0108
 FHY  H8   H  HCH3   0   0.216   3.1857  -1.7547  -4.5202
 FHY  H9   H  HCH3   0   0.222   4.5398  -1.9447  -3.3878
 FHY  H10  H  HCH1   0   0.226   2.5393   1.3916  -2.0721
 FHY  H11  H  HCH2   0   0.216   4.4803   1.0412   0.2616
 FHY  H12  H  HCH2   0   0.251   4.8564   1.7540  -1.3149
 FHY  H13  H  HCH3   0   0.237   1.7516   4.7123  -0.0642
 FHY  H14  H  HCH3   0   0.237   1.2286   4.3372   1.5849
 FHY  H15  H  HCH3   0   0.237   2.8727   4.9038   1.2917
 FHY  H17  H  HCH1   0   0.224   2.1166   0.2678   0.7421
 FHY  H18  H  HCH1   0   0.247   0.2304   0.6597  -1.6124
 FHY  H19  H  HCH1   0   0.188  -1.7872  -0.8541  -1.0678
 FHY  H20  H  HCH1   0   0.225  -3.3686   0.3997  -2.1959
 FHY  H21  H  HCH2   0   0.200  -4.5769   2.5674  -2.3999
 FHY  H22  H  HCH2   0   0.202  -3.4878   3.2798  -1.2070
 FHY  H23  H  HOH1   0   0.457  -2.7446   3.6033  -3.3816
 FHY  H24  H  HCH1   0   0.228  -4.4464   1.5948   0.4056
 FHY  H25  H  HOH1   0   0.462  -6.1469   1.4984  -0.9704
 FHY  H26  H  HCH1   0   0.206  -4.1359  -1.3072  -0.4498
 FHY  H27  H  HOH1   0   0.450  -5.8591  -0.8474   1.0019
 FHY  H28  H  HCH1   0   0.268  -2.5924   0.2647   1.6617
 FHY  H29  H  HNH1   0   0.405  -2.0186  -2.5002   0.8145
 FHY  H30  H  HCH3   0   0.244  -1.6791  -4.0662   2.2873
 FHY  H31  H  HCH3   0   0.261  -1.1452  -3.4476   3.8575
 FHY  H32  H  HCH3   0   0.271  -2.8211  -3.9119   3.6240

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
 FHY  CAT  CAS  single  1.518  0.020  1.518
 FHY  OAW  CAU  deloc   1.242  0.020  1.242
 FHY  CAU  OAV  deloc   1.243  0.020  1.243
 FHY  CAU  CAS  single  1.566  0.020  1.566
 FHY  CAS  OAX  single  1.408  0.020  1.408
 FHY  CAS  OAR  single  1.411  0.020  1.411
 FHY  OAX  CAY  single  1.410  0.020  1.410
 FHY  OAR  CAQ  single  1.403  0.020  1.403
 FHY  O3   C3   single  1.401  0.020  1.401
 FHY  O4   C4   single  1.411  0.020  1.411
 FHY  C4   C5   single  1.532  0.020  1.532
 FHY  C4   C3   single  1.527  0.020  1.527
 FHY  C6   O6   single  1.406  0.020  1.406
 FHY  C6   C5   single  1.512  0.020  1.512
 FHY  O5   C5   single  1.413  0.020  1.413
 FHY  O5   C1   single  1.402  0.020  1.402
 FHY  C3   C2   single  1.529  0.020  1.529
 FHY  C2   C1   single  1.529  0.020  1.529
 FHY  C2   N2   single  1.438  0.020  1.438
 FHY  CAY  CAZ  single  1.517  0.020  1.517
 FHY  CAQ  CAZ  single  1.528  0.020  1.528
 FHY  CAQ  CAP  single  1.515  0.020  1.515
 FHY  O1   C1   single  1.378  0.020  1.378
 FHY  O1   CAP  single  1.411  0.020  1.411
 FHY  O7   C7   double  1.223  0.020  1.223
 FHY  CAZ  OBA  single  1.407  0.020  1.407
 FHY  CAP  CBE  single  1.542  0.020  1.542
 FHY  N2   C7   single  1.345  0.020  1.345
 FHY  C7   C8   single  1.510  0.020  1.510
 FHY  OBA  CBB  single  1.413  0.020  1.413
 FHY  CBE  NBF  single  1.440  0.020  1.440
 FHY  CBE  CBB  single  1.531  0.020  1.531
 FHY  NBF  CBG  single  1.342  0.020  1.342
 FHY  CBB  OBC  single  1.371  0.020  1.371
 FHY  CBG  OBH  double  1.227  0.020  1.227
 FHY  CBG  CBI  single  1.507  0.020  1.507
 FHY  OBC  CBD  single  1.416  0.020  1.416
 FHY  CBI  H1   single  0.970  0.020  1.090
 FHY  CBI  H2   single  0.970  0.020  1.090
 FHY  CBI  H3   single  0.970  0.020  1.090
 FHY  NBF  H4   single  0.860  0.020  1.020
 FHY  CBE  H5   single  0.970  0.020  1.090
 FHY  CBB  H6   single  0.970  0.020  1.090
 FHY  CBD  H7   single  0.970  0.020  1.090
 FHY  CBD  H8   single  0.970  0.020  1.090
 FHY  CBD  H9   single  0.970  0.020  1.090
 FHY  CAZ  H10  single  0.970  0.020  1.090
 FHY  CAY  H11  single  0.970  0.020  1.090
 FHY  CAY  H12  single  0.970  0.020  1.090
 FHY  CAT  H13  single  0.970  0.020  1.090
 FHY  CAT  H14  single  0.970  0.020  1.090
 FHY  CAT  H15  single  0.970  0.020  1.090
 FHY  CAQ  H17  single  0.970  0.020  1.090
 FHY  CAP  H18  single  0.970  0.020  1.090
 FHY  C1   H19  single  0.970  0.020  1.090
 FHY  C5   H20  single  0.970  0.020  1.090
 FHY  C6   H21  single  0.970  0.020  1.090
 FHY  C6   H22  single  0.970  0.020  1.090
 FHY  O6   H23  single  0.850  0.020  0.980
 FHY  C4   H24  single  0.970  0.020  1.090
 FHY  O4   H25  single  0.850  0.020  0.980
 FHY  C3   H26  single  0.970  0.020  1.090
 FHY  O3   H27  single  0.850  0.020  0.980
 FHY  C2   H28  single  0.970  0.020  1.090
 FHY  N2   H29  single  0.860  0.020  1.020
 FHY  C8   H30  single  0.970  0.020  1.090
 FHY  C8   H31  single  0.970  0.020  1.090
 FHY  C8   H32  single  0.970  0.020  1.090

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
 FHY  H3   CBI  H2   107.52  3.000
 FHY  H3   CBI  H1   107.83  3.000
 FHY  H2   CBI  H1   109.10  3.000
 FHY  H3   CBI  CBG  109.30  3.000
 FHY  H2   CBI  CBG  112.79  3.000
 FHY  H1   CBI  CBG  110.15  3.000
 FHY  NBF  CBG  OBH  123.19  3.000
 FHY  OBH  CBG  CBI  122.16  3.000
 FHY  NBF  CBG  CBI  114.64  3.000
 FHY  H4   NBF  CBE  117.69  3.000
 FHY  H4   NBF  CBG  117.83  3.000
 FHY  CBE  NBF  CBG  124.37  3.000
 FHY  H5   CBE  CAP  109.26  3.000
 FHY  H5   CBE  CBB  108.00  3.000
 FHY  CAP  CBE  CBB  109.17  3.000
 FHY  H5   CBE  NBF  108.15  3.000
 FHY  CBB  CBE  NBF  109.97  3.000
 FHY  CAP  CBE  NBF  112.19  3.000
 FHY  H6   CBB  OBA  108.87  3.000
 FHY  H6   CBB  OBC  111.17  3.000
 FHY  OBA  CBB  OBC  109.02  3.000
 FHY  H6   CBB  CBE  108.69  3.000
 FHY  OBC  CBB  CBE  109.23  3.000
 FHY  OBA  CBB  CBE  109.86  3.000
 FHY  CBD  OBC  CBB  114.62  3.000
 FHY  H9   CBD  H8   108.58  3.000
 FHY  H9   CBD  H7   108.63  3.000
 FHY  H8   CBD  H7   108.53  3.000
 FHY  H9   CBD  OBC  112.32  3.000
 FHY  H8   CBD  OBC  111.48  3.000
 FHY  H7   CBD  OBC  107.18  3.000
 FHY  CAZ  OBA  CBB  110.58  3.000
 FHY  H10  CAZ  CAQ  108.48  3.000
 FHY  H10  CAZ  CAY  108.57  3.000
 FHY  CAQ  CAZ  CAY  107.72  3.000
 FHY  H10  CAZ  OBA  110.05  3.000
 FHY  CAQ  CAZ  OBA  110.98  3.000
 FHY  CAY  CAZ  OBA  110.96  3.000
 FHY  H12  CAY  H11  108.00  3.000
 FHY  H12  CAY  OAX  107.38  3.000
 FHY  H11  CAY  OAX  112.00  3.000
 FHY  H12  CAY  CAZ  111.25  3.000
 FHY  H11  CAY  CAZ  110.01  3.000
 FHY  OAX  CAY  CAZ  108.19  3.000
 FHY  CAS  OAX  CAY  114.38  3.000
 FHY  OAR  CAS  CAU  112.35  3.000
 FHY  OAR  CAS  CAT  106.63  3.000
 FHY  CAU  CAS  CAT  108.59  3.000
 FHY  OAR  CAS  OAX  110.23  3.000
 FHY  CAU  CAS  OAX  112.00  3.000
 FHY  CAT  CAS  OAX  106.73  3.000
 FHY  H15  CAT  H14  108.08  3.000
 FHY  H15  CAT  H13  108.48  3.000
 FHY  H14  CAT  H13  108.52  3.000
 FHY  H15  CAT  CAS  110.34  3.000
 FHY  H14  CAT  CAS  110.31  3.000
 FHY  H13  CAT  CAS  111.03  3.000
 FHY  OAW  CAU  OAV  127.90  3.000
 FHY  OAV  CAU  CAS  115.74  3.000
 FHY  OAW  CAU  CAS  116.21  3.000
 FHY  CAQ  OAR  CAS  112.83  3.000
 FHY  H17  CAQ  CAP  108.91  3.000
 FHY  H17  CAQ  OAR  110.43  3.000
 FHY  CAP  CAQ  OAR  111.04  3.000
 FHY  H17  CAQ  CAZ  109.19  3.000
 FHY  CAP  CAQ  CAZ  108.72  3.000
 FHY  OAR  CAQ  CAZ  108.51  3.000
 FHY  H18  CAP  O1   110.96  3.000
 FHY  H18  CAP  CAQ  108.29  3.000
 FHY  O1   CAP  CAQ  109.24  3.000
 FHY  H18  CAP  CBE  108.19  3.000
 FHY  O1   CAP  CBE  111.39  3.000
 FHY  CAQ  CAP  CBE  108.70  3.000
 FHY  C1   O1   CAP  115.34  3.000
 FHY  H19  C1   C2   109.34  3.000
 FHY  H19  C1   O5   109.08  3.000
 FHY  C2   C1   O5   109.21  3.000
 FHY  H19  C1   O1   111.46  3.000
 FHY  C2   C1   O1   109.39  3.000
 FHY  O5   C1   O1   108.32  3.000
 FHY  C5   O5   C1   113.48  3.000
 FHY  H20  C5   C4   108.66  3.000
 FHY  H20  C5   C6   108.84  3.000
 FHY  C4   C5   C6   112.15  3.000
 FHY  H20  C5   O5   110.22  3.000
 FHY  C6   C5   O5   107.97  3.000
 FHY  C4   C5   O5   109.00  3.000
 FHY  H22  C6   H21  107.06  3.000
 FHY  H22  C6   O6   111.99  3.000
 FHY  H21  C6   O6   111.47  3.000
 FHY  H22  C6   C5   108.91  3.000
 FHY  H21  C6   C5   108.26  3.000
 FHY  O6   C6   C5   109.04  3.000
 FHY  H23  O6   C6   107.95  3.000
 FHY  H24  C4   C3   108.29  3.000
 FHY  H24  C4   O4   111.02  3.000
 FHY  C3   C4   O4   107.03  3.000
 FHY  H24  C4   C5   108.68  3.000
 FHY  C3   C4   C5   109.93  3.000
 FHY  O4   C4   C5   111.82  3.000
 FHY  H25  O4   C4   109.36  3.000
 FHY  H26  C3   C2   107.76  3.000
 FHY  H26  C3   O3   110.56  3.000
 FHY  C2   C3   O3   108.34  3.000
 FHY  H26  C3   C4   107.48  3.000
 FHY  C2   C3   C4   110.89  3.000
 FHY  O3   C3   C4   111.74  3.000
 FHY  H27  O3   C3   107.68  3.000
 FHY  H28  C2   N2   108.40  3.000
 FHY  H28  C2   C3   109.46  3.000
 FHY  N2   C2   C3   111.19  3.000
 FHY  H28  C2   C1   108.22  3.000
 FHY  N2   C2   C1   111.43  3.000
 FHY  C3   C2   C1   108.09  3.000
 FHY  H29  N2   C7   118.32  3.000
 FHY  H29  N2   C2   117.72  3.000
 FHY  C7   N2   C2   123.93  3.000
 FHY  C8   C7   O7   121.38  3.000
 FHY  C8   C7   N2   115.00  3.000
 FHY  O7   C7   N2   123.62  3.000
 FHY  H32  C8   H31  107.20  3.000
 FHY  H32  C8   H30  108.21  3.000
 FHY  H31  C8   H30  108.74  3.000
 FHY  H32  C8   C7   109.13  3.000
 FHY  H31  C8   C7   109.60  3.000
 FHY  H30  C8   C7   113.75  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
 FHY  CONST_01  CBE  NBF  CBG  CBI   180.00   0.0  0
 FHY  CONST_02  CBE  NBF  CBG  OBH     0.00   0.0  0
 FHY  CONST_03  O7   C7   N2   C2      0.00   0.0  0
 FHY  CONST_04  C8   C7   N2   C2    180.00   0.0  0
 FHY  CONST_05  H4   NBF  CBG  CBI     0.00   0.0  0
 FHY  CONST_06  H29  N2   C7   O7    180.00   0.0  0
 FHY  Var_01    H11  CAY  OAX  CAS   -63.71  30.0  1
 FHY  Var_02    H7   CBD  OBC  CBB  -170.72  30.0  3
 FHY  Var_03    H1   CBI  CBG  OBH    31.58  30.0  3
 FHY  Var_04    H30  C8   C7   N2      4.40  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
 FHY  chir_01  CBE  CAP  NBF  CBB  positiv
 FHY  chir_02  CBB  OBC  OBA  CBE  positiv
 FHY  chir_03  CAZ  OBA  CAQ  CAY  negativ
 FHY  chir_04  CAS  OAR  OAX  CAU  positiv
 FHY  chir_05  CAQ  OAR  CAP  CAZ  negativ
 FHY  chir_06  CAP  O1   CBE  CAQ  positiv
 FHY  chir_07  C1   O1   O5   C2   positiv
 FHY  chir_08  C5   O5   C4   C6   negativ
 FHY  chir_09  C4   O4   C5   C3   positiv
 FHY  chir_10  C3   O3   C4   C2   negativ
 FHY  chir_11  C2   N2   C3   C1   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
 FHY  plan-1  CBI  0.020
 FHY  plan-1  CBG  0.020
 FHY  plan-1  OBH  0.020
 FHY  plan-1  NBF  0.020
 FHY  plan-1  CBE  0.020
 FHY  plan-1  H4   0.020
 FHY  plan-2  C2   0.020
 FHY  plan-2  N2   0.020
 FHY  plan-2  C7   0.020
 FHY  plan-2  O7   0.020
 FHY  plan-2  C8   0.020
 FHY  plan-2  H29  0.020
 FHY  plan-3  CAS  0.020
 FHY  plan-3  CAU  0.020
 FHY  plan-3  OAV  0.020
 FHY  plan-3  OAW  0.020

