# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct  5 00:37:54 2022
#   Inital geometry file: a 289 line input string
#   Ligand name: 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1O)C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)Cn3cc(nn3)C4CCCCC4)(OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](OCCN)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@H]5O)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
 FVP  FVP  "2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside"  ligand  132  68  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FVP
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
 FVP  C10  C  CH2   0  -0.430  24.0829  15.7228    3.9642
 FVP  C13  C  C     0   0.575  18.9106  11.4478    0.5959
 FVP  C17  C  CH1   0   0.023  18.4771   8.4844   -0.9159
 FVP  C20  C  CH2   0  -0.534  17.2847   9.2494   -3.4243
 FVP  C21  C  CH1   0   0.044  17.0392  10.1070   -2.1958
 FVP  C28  C  CH1   0  -0.040  19.2693   5.4472   -5.3153
 FVP  C02  C  CR15  0  -0.086  20.3220  13.5073    2.7605
 FVP  C03  C  CR5   0   0.199  20.5660  14.8531    2.6538
 FVP  C06  C  CH1   0  -0.312  21.6900  15.6782    3.1829
 FVP  C07  C  CH2   0  -0.414  21.2747  16.4416    4.4480
 FVP  C08  C  CH2   0  -0.434  22.4125  17.3169    4.9631
 FVP  C09  C  CH2   0  -0.429  23.6736  16.4974    5.2132
 FVP  C11  C  CH2   0  -0.426  22.9430  14.8472    3.4540
 FVP  C16  C  CH1   0  -0.150  18.2264   9.9629   -1.2410
 FVP  C19  C  CT    0   0.455  17.5938   7.8072   -3.0503
 FVP  C23  C  C     0   0.504  16.3141   7.0714   -2.5684
 FVP  C29  C  CH1   0   0.005  20.6644   6.0782   -5.2537
 FVP  C30  C  CH1   0  -0.007  21.4572   5.5109   -6.4304
 FVP  C31  C  CH1   0   0.003  20.7337   5.7850   -7.7470
 FVP  C32  C  CH1   0   0.303  19.3061   5.2523   -7.6674
 FVP  C35  C  CH1   0  -0.031  17.5643   4.8280   -9.2621
 FVP  C36  C  CH1   0   0.021  16.2022   5.2977   -8.7607
 FVP  C37  C  CH1   0  -0.057  15.1452   4.5091   -9.5223
 FVP  C38  C  CH1   0   0.323  15.1813   4.8975  -10.9960
 FVP  C40  C  CH1   0  -0.010  17.6374   4.8487  -10.8039
 FVP  C41  C  CH2   0  -0.190  18.1715   3.5489  -11.3743
 FVP  C45  C  CH2   0  -0.300  15.2818   3.9358  -14.1025
 FVP  C52  C  CH1   0  -0.011  19.7573   8.2638   -0.1018
 FVP  C53  C  CH1   0   0.025  20.0752   6.7703    0.0749
 FVP  C54  C  CH2   0  -0.304  21.2104   6.5827    1.0768
 FVP  C58  C  CR6   0  -0.025  22.7407   3.1586    0.6151
 FVP  C59  C  CR16  0  -0.332  23.1261   2.3596   -0.4590
 FVP  C60  C  CR6   0   0.025  23.4205   1.0158   -0.3002
 FVP  C61  C  CR6   0   0.285  23.3492   0.4677    0.9865
 FVP  C62  C  CR6   0   0.014  22.9890   1.2474    2.0912
 FVP  C63  C  CR16  0  -0.358  22.6837   2.5859    1.8822
 FVP  C64  C  CH3   0  -0.771  22.9469   0.6487    3.4683
 FVP  C66  C  CH3   0  -0.711  23.8088   0.1594   -1.4689
 FVP  N01  N  NR5   0  -0.251  19.1453  13.3324    2.1322
 FVP  N04  N  N     0  -0.319  19.5341  15.3958    1.9650
 FVP  N05  N  N     0  -0.100  18.6903  14.4766    1.6515
 FVP  N15  N  NH1   0  -0.645  17.9783  10.7221   -0.0345
 FVP  N46  N  NH2   0  -0.812  15.7630   2.5632  -14.0827
 FVP  N55  N  NH1   0  -0.646  21.6085   5.2018    1.2191
 FVP  O14  O  O     0  -0.478  20.0677  11.5627    0.2209
 FVP  O18  O  O2    0  -0.501  18.6175   7.7348   -2.1098
 FVP  O22  O  OH1   0  -0.652  16.8814  11.4300   -2.6363
 FVP  O24  O  O     0  -0.398  15.2213   7.3124   -3.0035
 FVP  O25  O  OH1   0  -0.585  16.5679   6.1259   -1.6779
 FVP  O26  O  O2    0  -0.513  18.0497   7.1885   -4.2075
 FVP  O33  O  O2    0  -0.512  18.6419   5.7823   -6.5383
 FVP  O34  O  O2    0  -0.504  18.6224   5.6510   -8.7909
 FVP  O39  O  O2    0  -0.499  16.4493   5.3107  -11.4214
 FVP  O42  O  OH1   0  -0.658  17.3601   2.4608  -11.0033
 FVP  O43  O  O2    0  -0.494  14.6593   3.8446  -11.7309
 FVP  O47  O  OH1   0  -0.666  13.8422   4.7655   -9.0655
 FVP  O48  O  OH1   0  -0.688  16.0051   5.0307   -7.3956
 FVP  O49  O  OH1   0  -0.668  21.3518   5.1300   -8.8249
 FVP  O50  O  OH1   0  -0.667  22.7479   6.0559   -6.5443
 FVP  O51  O  OH1   0  -0.671  20.6699   7.4771   -5.3578
 FVP  O57  O  O     0  -0.490  22.9602   5.1886   -0.5868
 FVP  O65  O  OH1   0  -0.611  23.6513  -0.8396    1.0981
 FVP  O67  O  OH1   0  -0.676  18.9620   6.0636    0.5701
 FVP  O68  O  OH1   0  -0.680  20.8747   8.8616   -0.7093
 FVP  H1   H  HCH2  0   0.228  24.9614  15.1069    4.1701
 FVP  H2   H  HCH2  0   0.211  24.3749  16.4272    3.1782
 FVP  H3   H  HCH1  0   0.242  17.6269   8.1218   -0.3208
 FVP  H4   H  HCH2  0   0.275  18.1524   9.6438   -3.9619
 FVP  H5   H  HCH2  0   0.279  16.4267   9.2951   -4.0947
 FVP  H6   H  HCH1  0   0.225  16.1312   9.7589   -1.6778
 FVP  H7   H  HCH1  0   0.247  19.4088   4.3561   -5.2430
 FVP  H8   H  HCR5  0   0.303  20.8625  12.6973    3.2197
 FVP  H9   H  HCH1  0   0.236  21.9341  16.4236    2.4154
 FVP  H10  H  HCH2  0   0.231  20.3912  17.0509    4.2421
 FVP  H11  H  HCH2  0   0.214  20.9861  15.7192    5.2192
 FVP  H12  H  HCH2  0   0.211  22.6274  18.0977    4.2258
 FVP  H13  H  HCH2  0   0.228  22.1036  17.8297    5.8771
 FVP  H14  H  HCH2  0   0.209  23.4894  15.7913    6.0301
 FVP  H15  H  HCH2  0   0.227  24.4895  17.1460    5.5409
 FVP  H16  H  HCH2  0   0.215  22.7166  14.0812    4.2047
 FVP  H17  H  HCH2  0   0.234  23.2473  14.3188    2.5469
 FVP  H20  H  HCH1  0   0.277  19.1008  10.3842   -1.7417
 FVP  H23  H  HCH1  0   0.222  21.1329   5.7398   -4.3151
 FVP  H24  H  HCH1  0   0.223  21.5064   4.4200   -6.2923
 FVP  H25  H  HCH1  0   0.223  20.6882   6.8715   -7.9090
 FVP  H26  H  HCH1  0   0.202  19.3335   4.1506   -7.5851
 FVP  H27  H  HCH1  0   0.243  17.7125   3.8035   -8.8956
 FVP  H28  H  HCH1  0   0.214  16.0893   6.3728   -8.9728
 FVP  H29  H  HCH1  0   0.220  15.3884   3.4395   -9.4288
 FVP  H30  H  HCH1  0   0.211  14.5506   5.7886  -11.1320
 FVP  H31  H  HCH1  0   0.262  18.3794   5.6058  -11.0705
 FVP  H32  H  HCH2  0   0.214  18.2462   3.6449  -12.4652
 FVP  H33  H  HCH2  0   0.220  19.1944   3.4368  -10.9909
 FVP  H34  H  HCH2  0   0.209  13.8322   5.1706  -13.0991
 FVP  H35  H  HCH2  0   0.222  13.3790   3.4695  -13.2434
 FVP  H36  H  HCH2  0   0.217  14.8106   4.1293  -15.0705
 FVP  H37  H  HCH2  0   0.199  16.0707   4.6884  -13.9857
 FVP  H38  H  HCH1  0   0.225  19.5711   8.6812    0.8988
 FVP  H39  H  HCH1  0   0.226  20.4036   6.3672   -0.8907
 FVP  H40  H  HCH2  0   0.257  22.0714   7.1762    0.7767
 FVP  H41  H  HCH2  0   0.251  20.8945   6.9423    2.0588
 FVP  H42  H  HCR6  0   0.247  23.1877   2.7915   -1.4502
 FVP  H43  H  HCR6  0   0.252  22.4253   3.1853    2.7477
 FVP  H44  H  HCH3  0   0.254  23.9146   0.2392    3.7687
 FVP  H45  H  HCH3  0   0.267  22.6739   1.3996    4.2072
 FVP  H46  H  HCH3  0   0.254  22.2127  -0.1576    3.5456
 FVP  H47  H  HCH3  0   0.243  24.8055  -0.2677   -1.3460
 FVP  H48  H  HCH3  0   0.243  23.1189  -0.6748   -1.6051
 FVP  H49  H  HCH3  0   0.244  23.8096   0.7426   -2.3884
 FVP  H50  H  HNH1  0   0.418  17.0635  10.6389    0.3884
 FVP  H51  H  HNH2  0   0.343  16.4845   2.4488  -14.7825
 FVP  H52  H  HNH2  0   0.345  16.2097   2.3843  -13.1916
 FVP  H54  H  HNH1  0   0.401  21.0795   4.6341    1.8597
 FVP  H55  H  HOH1  0   0.453  16.6081  11.9769   -1.8925
 FVP  H56  H  HOH1  0   0.491  15.7494   5.6635   -1.4339
 FVP  H57  H  HOH1  0   0.461  17.8322   1.6468  -11.2011
 FVP  H58  H  HOH1  0   0.451  13.8014   4.5259   -8.1340
 FVP  H59  H  HOH1  0   0.458  16.7042   5.4630   -6.8860
 FVP  H60  H  HOH1  0   0.451  22.2751   5.4022   -8.8473
 FVP  H61  H  HOH1  0   0.456  23.3128   5.6575   -5.8748
 FVP  H62  H  HOH1  0   0.452  20.0095   7.8359   -4.7565
 FVP  H63  H  HOH1  0   0.483  23.5613  -1.1483    2.0066
 FVP  H64  H  HOH1  0   0.452  18.3792   5.8409   -0.1624
 FVP  H65  H  HOH1  0   0.456  20.8702   9.8032   -0.4900
 FVP  C12  C  CH2   0  -0.443  18.4312  12.1125    1.8796
 FVP  C27  C  CH2   0  -0.214  18.3434   5.7953   -4.1716
 FVP  C44  C  CH2   0  -0.184  14.2151   4.1440  -13.0429
 FVP  C56  C  C     0   0.519  22.4509   4.5980    0.3582
 FVP  H18  H  HCH2  0   0.311  17.3655  12.3363    1.8519
 FVP  H19  H  HCH2  0   0.323  18.6019  11.4236    2.7089
 FVP  H21  H  HCH2  0   0.253  17.4223   5.2096   -4.2643
 FVP  H22  H  HCH2  0   0.255  18.8384   5.5012   -3.2426

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
 FVP  C45  C44  single    1.518  0.020  1.518
 FVP  C45  N46  single    1.455  0.020  1.455
 FVP  C44  O43  single    1.417  0.020  1.417
 FVP  O43  C38  single    1.386  0.020  1.386
 FVP  C38  O39  single    1.400  0.020  1.400
 FVP  C38  C37  single    1.524  0.020  1.524
 FVP  O39  C40  single    1.417  0.020  1.417
 FVP  O47  C37  single    1.404  0.020  1.404
 FVP  C37  C36  single    1.523  0.020  1.523
 FVP  C40  C41  single    1.517  0.020  1.517
 FVP  C40  C35  single    1.544  0.020  1.544
 FVP  C36  C35  single    1.526  0.020  1.526
 FVP  C36  O48  single    1.405  0.020  1.405
 FVP  O49  C31  single    1.405  0.020  1.405
 FVP  C41  O42  single    1.407  0.020  1.407
 FVP  C35  O34  single    1.421  0.020  1.421
 FVP  O34  C32  single    1.374  0.020  1.374
 FVP  C31  C32  single    1.526  0.020  1.526
 FVP  C31  C30  single    1.527  0.020  1.527
 FVP  O50  C30  single    1.406  0.020  1.406
 FVP  C32  O33  single    1.413  0.020  1.413
 FVP  C30  C29  single    1.528  0.020  1.528
 FVP  O51  C29  single    1.403  0.020  1.403
 FVP  O33  C28  single    1.415  0.020  1.415
 FVP  C29  C28  single    1.532  0.020  1.532
 FVP  C28  C27  single    1.512  0.020  1.512
 FVP  C27  O26  single    1.424  0.020  1.424
 FVP  O26  C19  single    1.389  0.020  1.389
 FVP  C20  C19  single    1.522  0.020  1.522
 FVP  C20  C21  single    1.518  0.020  1.518
 FVP  C19  C23  single    1.553  0.020  1.553
 FVP  C19  O18  single    1.392  0.020  1.392
 FVP  O24  C23  double    1.201  0.020  1.201
 FVP  C23  O25  single    1.323  0.020  1.323
 FVP  O18  C17  single    1.417  0.020  1.417
 FVP  O22  C21  single    1.403  0.020  1.403
 FVP  C21  C16  single    1.530  0.020  1.530
 FVP  C66  C60  single    1.500  0.020  1.500
 FVP  C16  C17  single    1.534  0.020  1.534
 FVP  C16  N15  single    1.447  0.020  1.447
 FVP  C17  C52  single    1.533  0.020  1.533
 FVP  O68  C52  single    1.405  0.020  1.405
 FVP  O57  C56  double    1.225  0.020  1.225
 FVP  C59  C60  aromatic  1.385  0.020  1.385
 FVP  C59  C58  aromatic  1.393  0.020  1.393
 FVP  C60  C61  aromatic  1.400  0.020  1.400
 FVP  C52  C53  single    1.537  0.020  1.537
 FVP  C53  O67  single    1.409  0.020  1.409
 FVP  C53  C54  single    1.526  0.020  1.526
 FVP  O14  C13  double    1.222  0.020  1.222
 FVP  N15  C13  single    1.339  0.020  1.339
 FVP  C56  C58  single    1.491  0.020  1.491
 FVP  C56  N55  single    1.347  0.020  1.347
 FVP  C58  C63  aromatic  1.392  0.020  1.392
 FVP  C61  O65  single    1.346  0.020  1.346
 FVP  C61  C62  aromatic  1.399  0.020  1.399
 FVP  C13  C12  single    1.523  0.020  1.523
 FVP  C54  N55  single    1.444  0.020  1.444
 FVP  C63  C62  aromatic  1.389  0.020  1.389
 FVP  C62  C64  single    1.502  0.020  1.502
 FVP  N05  N01  aromatic  1.322  0.020  1.322
 FVP  N05  N04  aromatic  1.286  0.020  1.286
 FVP  C12  N01  single    1.436  0.020  1.436
 FVP  N01  C02  aromatic  1.345  0.020  1.345
 FVP  N04  C03  aromatic  1.354  0.020  1.354
 FVP  C03  C02  aromatic  1.372  0.020  1.372
 FVP  C03  C06  single    1.491  0.020  1.491
 FVP  C06  C11  single    1.528  0.020  1.528
 FVP  C06  C07  single    1.535  0.020  1.535
 FVP  C11  C10  single    1.525  0.020  1.525
 FVP  C07  C08  single    1.525  0.020  1.525
 FVP  C10  C09  single    1.526  0.020  1.526
 FVP  C08  C09  single    1.525  0.020  1.525
 FVP  C10  H1   single    0.970  0.020  1.090
 FVP  C10  H2   single    0.970  0.020  1.090
 FVP  C17  H3   single    0.970  0.020  1.090
 FVP  C20  H4   single    0.970  0.020  1.090
 FVP  C20  H5   single    0.970  0.020  1.090
 FVP  C21  H6   single    0.970  0.020  1.090
 FVP  C28  H7   single    0.970  0.020  1.090
 FVP  C02  H8   single    0.930  0.020  1.080
 FVP  C06  H9   single    0.970  0.020  1.090
 FVP  C07  H10  single    0.970  0.020  1.090
 FVP  C07  H11  single    0.970  0.020  1.090
 FVP  C08  H12  single    0.970  0.020  1.090
 FVP  C08  H13  single    0.970  0.020  1.090
 FVP  C09  H14  single    0.970  0.020  1.090
 FVP  C09  H15  single    0.970  0.020  1.090
 FVP  C11  H16  single    0.970  0.020  1.090
 FVP  C11  H17  single    0.970  0.020  1.090
 FVP  C12  H18  single    0.970  0.020  1.090
 FVP  C12  H19  single    0.970  0.020  1.090
 FVP  C16  H20  single    0.970  0.020  1.090
 FVP  C27  H21  single    0.970  0.020  1.090
 FVP  C27  H22  single    0.970  0.020  1.090
 FVP  C29  H23  single    0.970  0.020  1.090
 FVP  C30  H24  single    0.970  0.020  1.090
 FVP  C31  H25  single    0.970  0.020  1.090
 FVP  C32  H26  single    0.970  0.020  1.090
 FVP  C35  H27  single    0.970  0.020  1.090
 FVP  C36  H28  single    0.970  0.020  1.090
 FVP  C37  H29  single    0.970  0.020  1.090
 FVP  C38  H30  single    0.970  0.020  1.090
 FVP  C40  H31  single    0.970  0.020  1.090
 FVP  C41  H32  single    0.970  0.020  1.090
 FVP  C41  H33  single    0.970  0.020  1.090
 FVP  C44  H34  single    0.970  0.020  1.090
 FVP  C44  H35  single    0.970  0.020  1.090
 FVP  C45  H36  single    0.970  0.020  1.090
 FVP  C45  H37  single    0.970  0.020  1.090
 FVP  C52  H38  single    0.970  0.020  1.090
 FVP  C53  H39  single    0.970  0.020  1.090
 FVP  C54  H40  single    0.970  0.020  1.090
 FVP  C54  H41  single    0.970  0.020  1.090
 FVP  C59  H42  single    0.930  0.020  1.080
 FVP  C63  H43  single    0.930  0.020  1.080
 FVP  C64  H44  single    0.970  0.020  1.090
 FVP  C64  H45  single    0.970  0.020  1.090
 FVP  C64  H46  single    0.970  0.020  1.090
 FVP  C66  H47  single    0.970  0.020  1.090
 FVP  C66  H48  single    0.970  0.020  1.090
 FVP  C66  H49  single    0.970  0.020  1.090
 FVP  N15  H50  single    0.860  0.020  1.020
 FVP  N46  H51  single    0.890  0.020  1.040
 FVP  N46  H52  single    0.890  0.020  1.040
 FVP  N55  H54  single    0.860  0.020  1.020
 FVP  O22  H55  single    0.850  0.020  0.980
 FVP  O25  H56  single    0.850  0.020  0.980
 FVP  O42  H57  single    0.850  0.020  0.980
 FVP  O47  H58  single    0.850  0.020  0.980
 FVP  O48  H59  single    0.850  0.020  0.980
 FVP  O49  H60  single    0.850  0.020  0.980
 FVP  O50  H61  single    0.850  0.020  0.980
 FVP  O51  H62  single    0.850  0.020  0.980
 FVP  O65  H63  single    0.850  0.020  0.980
 FVP  O67  H64  single    0.850  0.020  0.980
 FVP  O68  H65  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
 FVP  H2   C10  H1   106.47  3.000
 FVP  H2   C10  C11  109.18  3.000
 FVP  H1   C10  C11  109.90  3.000
 FVP  H2   C10  C09  109.42  3.000
 FVP  H1   C10  C09  110.35  3.000
 FVP  C11  C10  C09  111.40  3.000
 FVP  O14  C13  N15  124.46  3.000
 FVP  N15  C13  C12  114.47  3.000
 FVP  O14  C13  C12  121.05  3.000
 FVP  H3   C17  O18  110.99  3.000
 FVP  H3   C17  C52  108.12  3.000
 FVP  O18  C17  C52  106.77  3.000
 FVP  H3   C17  C16  107.82  3.000
 FVP  C52  C17  C16  112.81  3.000
 FVP  O18  C17  C16  110.33  3.000
 FVP  H5   C20  H4   107.88  3.000
 FVP  H5   C20  C19  110.53  3.000
 FVP  H4   C20  C19  107.54  3.000
 FVP  H5   C20  C21  110.29  3.000
 FVP  H4   C20  C21  108.79  3.000
 FVP  C19  C20  C21  111.68  3.000
 FVP  H6   C21  O22  110.65  3.000
 FVP  H6   C21  C16  108.43  3.000
 FVP  O22  C21  C16  111.83  3.000
 FVP  H6   C21  C20  109.59  3.000
 FVP  C16  C21  C20  109.04  3.000
 FVP  O22  C21  C20  107.26  3.000
 FVP  H7   C28  O33  110.32  3.000
 FVP  H7   C28  C29  106.84  3.000
 FVP  O33  C28  C29  109.94  3.000
 FVP  H7   C28  C27  104.82  3.000
 FVP  C29  C28  C27  115.61  3.000
 FVP  O33  C28  C27  109.13  3.000
 FVP  H8   C02  N01  122.71  3.000
 FVP  H8   C02  C03  133.00  3.000
 FVP  N01  C02  C03  104.29  3.000
 FVP  N04  C03  C06  122.21  3.000
 FVP  C06  C03  C02  130.48  3.000
 FVP  N04  C03  C02  107.29  3.000
 FVP  H9   C06  C11  108.13  3.000
 FVP  H9   C06  C07  107.39  3.000
 FVP  C11  C06  C07  110.25  3.000
 FVP  H9   C06  C03  107.18  3.000
 FVP  C07  C06  C03  111.33  3.000
 FVP  C11  C06  C03  112.34  3.000
 FVP  H11  C07  H10  106.70  3.000
 FVP  H11  C07  C08  109.71  3.000
 FVP  H10  C07  C08  110.29  3.000
 FVP  H11  C07  C06  108.88  3.000
 FVP  H10  C07  C06  109.92  3.000
 FVP  C08  C07  C06  111.22  3.000
 FVP  H13  C08  H12  106.50  3.000
 FVP  H13  C08  C09  110.42  3.000
 FVP  H12  C08  C09  109.35  3.000
 FVP  H13  C08  C07  109.94  3.000
 FVP  H12  C08  C07  109.16  3.000
 FVP  C09  C08  C07  111.35  3.000
 FVP  H15  C09  H14  106.53  3.000
 FVP  H15  C09  C08  110.35  3.000
 FVP  H14  C09  C08  109.25  3.000
 FVP  H15  C09  C10  110.28  3.000
 FVP  H14  C09  C10  109.17  3.000
 FVP  C08  C09  C10  111.13  3.000
 FVP  H17  C11  H16  106.74  3.000
 FVP  H17  C11  C06  110.12  3.000
 FVP  H16  C11  C06  109.41  3.000
 FVP  H17  C11  C10  110.30  3.000
 FVP  H16  C11  C10  109.06  3.000
 FVP  C06  C11  C10  111.10  3.000
 FVP  H20  C16  N15  108.49  3.000
 FVP  H20  C16  C21  107.38  3.000
 FVP  N15  C16  C21  109.75  3.000
 FVP  H20  C16  C17  109.75  3.000
 FVP  N15  C16  C17  110.91  3.000
 FVP  C21  C16  C17  110.47  3.000
 FVP  O26  C19  O18  107.35  3.000
 FVP  O18  C19  C23  111.82  3.000
 FVP  O26  C19  C23  108.54  3.000
 FVP  O18  C19  C20  111.39  3.000
 FVP  C23  C19  C20  110.98  3.000
 FVP  O26  C19  C20  106.50  3.000
 FVP  O25  C23  O24  124.18  3.000
 FVP  O25  C23  C19  112.91  3.000
 FVP  O24  C23  C19  122.85  3.000
 FVP  H23  C29  O51  111.57  3.000
 FVP  H23  C29  C30  108.74  3.000
 FVP  O51  C29  C30  108.13  3.000
 FVP  H23  C29  C28  107.14  3.000
 FVP  O51  C29  C28  114.28  3.000
 FVP  C30  C29  C28  106.77  3.000
 FVP  H24  C30  O50  110.70  3.000
 FVP  H24  C30  C31  107.89  3.000
 FVP  O50  C30  C31  107.19  3.000
 FVP  H24  C30  C29  107.13  3.000
 FVP  O50  C30  C29  113.25  3.000
 FVP  C31  C30  C29  110.58  3.000
 FVP  H25  C31  O49  111.46  3.000
 FVP  H25  C31  C32  108.30  3.000
 FVP  O49  C31  C32  106.80  3.000
 FVP  H25  C31  C30  108.91  3.000
 FVP  C32  C31  C30  109.61  3.000
 FVP  O49  C31  C30  111.68  3.000
 FVP  H26  C32  O34  111.25  3.000
 FVP  H26  C32  O33  109.03  3.000
 FVP  O34  C32  O33  108.10  3.000
 FVP  H26  C32  C31  109.19  3.000
 FVP  O33  C32  C31  110.52  3.000
 FVP  O34  C32  C31  108.75  3.000
 FVP  H27  C35  O34  109.22  3.000
 FVP  H27  C35  C40  109.84  3.000
 FVP  O34  C35  C40  106.75  3.000
 FVP  H27  C35  C36  107.34  3.000
 FVP  O34  C35  C36  112.19  3.000
 FVP  C40  C35  C36  111.50  3.000
 FVP  H28  C36  O48  110.99  3.000
 FVP  H28  C36  C37  109.75  3.000
 FVP  O48  C36  C37  106.86  3.000
 FVP  H28  C36  C35  109.19  3.000
 FVP  O48  C36  C35  112.71  3.000
 FVP  C37  C36  C35  107.21  3.000
 FVP  H29  C37  O47  110.78  3.000
 FVP  H29  C37  C38  108.93  3.000
 FVP  O47  C37  C38  106.85  3.000
 FVP  H29  C37  C36  107.90  3.000
 FVP  O47  C37  C36  112.76  3.000
 FVP  C38  C37  C36  109.58  3.000
 FVP  H30  C38  O43  109.50  3.000
 FVP  H30  C38  O39  104.04  3.000
 FVP  O43  C38  O39  113.84  3.000
 FVP  H30  C38  C37  108.20  3.000
 FVP  O39  C38  C37  112.98  3.000
 FVP  O43  C38  C37  108.06  3.000
 FVP  H31  C40  O39  103.72  3.000
 FVP  H31  C40  C41  105.24  3.000
 FVP  O39  C40  C41  114.27  3.000
 FVP  H31  C40  C35  106.56  3.000
 FVP  C41  C40  C35  112.39  3.000
 FVP  O39  C40  C35  113.58  3.000
 FVP  H33  C41  H32  107.01  3.000
 FVP  H33  C41  O42  111.48  3.000
 FVP  H32  C41  O42  111.65  3.000
 FVP  H33  C41  C40  106.51  3.000
 FVP  H32  C41  C40  108.83  3.000
 FVP  O42  C41  C40  111.13  3.000
 FVP  H37  C45  H36  106.43  3.000
 FVP  H37  C45  N46  114.09  3.000
 FVP  H36  C45  N46  108.75  3.000
 FVP  H37  C45  C44  109.70  3.000
 FVP  H36  C45  C44  106.91  3.000
 FVP  N46  C45  C44  110.63  3.000
 FVP  H38  C52  O68  111.49  3.000
 FVP  H38  C52  C53  107.41  3.000
 FVP  O68  C52  C53  107.37  3.000
 FVP  H38  C52  C17  106.68  3.000
 FVP  C53  C52  C17  111.93  3.000
 FVP  O68  C52  C17  111.91  3.000
 FVP  H39  C53  O67  111.21  3.000
 FVP  H39  C53  C54  108.07  3.000
 FVP  O67  C53  C54  107.18  3.000
 FVP  H39  C53  C52  108.54  3.000
 FVP  C54  C53  C52  110.42  3.000
 FVP  O67  C53  C52  111.38  3.000
 FVP  H41  C54  H40  107.29  3.000
 FVP  H41  C54  N55  107.81  3.000
 FVP  H40  C54  N55  109.31  3.000
 FVP  H41  C54  C53  109.55  3.000
 FVP  H40  C54  C53  109.91  3.000
 FVP  N55  C54  C53  112.79  3.000
 FVP  C63  C58  C59  118.51  3.000
 FVP  C63  C58  C56  123.11  3.000
 FVP  C59  C58  C56  118.35  3.000
 FVP  H42  C59  C60  118.68  3.000
 FVP  H42  C59  C58  119.52  3.000
 FVP  C60  C59  C58  121.80  3.000
 FVP  C66  C60  C61  120.37  3.000
 FVP  C61  C60  C59  118.32  3.000
 FVP  C66  C60  C59  121.31  3.000
 FVP  O65  C61  C62  122.23  3.000
 FVP  C62  C61  C60  121.35  3.000
 FVP  O65  C61  C60  116.41  3.000
 FVP  C64  C62  C63  121.06  3.000
 FVP  C64  C62  C61  120.58  3.000
 FVP  C63  C62  C61  118.35  3.000
 FVP  H43  C63  C62  117.72  3.000
 FVP  H43  C63  C58  120.61  3.000
 FVP  C62  C63  C58  121.65  3.000
 FVP  H46  C64  H45  107.01  3.000
 FVP  H46  C64  H44  107.39  3.000
 FVP  H45  C64  H44  107.10  3.000
 FVP  H46  C64  C62  112.19  3.000
 FVP  H45  C64  C62  110.75  3.000
 FVP  H44  C64  C62  112.12  3.000
 FVP  H49  C66  H48  107.73  3.000
 FVP  H49  C66  H47  107.70  3.000
 FVP  H48  C66  H47  106.99  3.000
 FVP  H49  C66  C60  110.64  3.000
 FVP  H48  C66  C60  111.72  3.000
 FVP  H47  C66  C60  111.85  3.000
 FVP  N05  N01  C12  120.02  3.000
 FVP  C12  N01  C02  128.88  3.000
 FVP  N05  N01  C02  110.99  3.000
 FVP  N05  N04  C03  109.72  3.000
 FVP  N04  N05  N01  107.71  3.000
 FVP  H50  N15  C16  117.43  3.000
 FVP  H50  N15  C13  118.52  3.000
 FVP  C16  N15  C13  123.89  3.000
 FVP  H52  N46  H51  105.91  3.000
 FVP  H52  N46  C45  108.94  3.000
 FVP  H51  N46  C45  109.46  3.000
 FVP  H54  N55  C56  118.85  3.000
 FVP  H54  N55  C54  117.21  3.000
 FVP  C56  N55  C54  122.54  3.000
 FVP  C19  O18  C17  117.97  3.000
 FVP  H55  O22  C21  108.96  3.000
 FVP  H56  O25  C23  110.34  3.000
 FVP  C27  O26  C19  118.84  3.000
 FVP  C32  O33  C28  113.17  3.000
 FVP  C35  O34  C32  118.26  3.000
 FVP  C40  O39  C38  122.07  3.000
 FVP  H57  O42  C41  108.50  3.000
 FVP  C44  O43  C38  116.64  3.000
 FVP  H58  O47  C37  107.97  3.000
 FVP  H59  O48  C36  109.00  3.000
 FVP  H60  O49  C31  107.94  3.000
 FVP  H61  O50  C30  108.79  3.000
 FVP  H62  O51  C29  108.84  3.000
 FVP  H63  O65  C61  111.60  3.000
 FVP  H64  O67  C53  109.09  3.000
 FVP  H65  O68  C52  108.21  3.000
 FVP  H19  C12  H18  107.58  3.000
 FVP  H19  C12  N01  108.95  3.000
 FVP  H18  C12  N01  108.45  3.000
 FVP  H19  C12  C13  108.40  3.000
 FVP  H18  C12  C13  112.10  3.000
 FVP  N01  C12  C13  111.25  3.000
 FVP  H22  C27  H21  107.99  3.000
 FVP  H22  C27  O26  112.21  3.000
 FVP  H21  C27  O26  110.33  3.000
 FVP  H22  C27  C28  107.68  3.000
 FVP  H21  C27  C28  109.13  3.000
 FVP  O26  C27  C28  109.42  3.000
 FVP  H35  C44  H34  107.52  3.000
 FVP  H35  C44  O43  106.22  3.000
 FVP  H34  C44  O43  110.77  3.000
 FVP  H35  C44  C45  108.95  3.000
 FVP  H34  C44  C45  109.75  3.000
 FVP  O43  C44  C45  113.40  3.000
 FVP  O57  C56  N55  122.46  3.000
 FVP  N55  C56  C58  116.38  3.000
 FVP  O57  C56  C58  121.17  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
 FVP  CONST_01  N04  N05  N01  C02     0.00   0.0  0
 FVP  CONST_02  N05  N04  C03  C02     0.00   0.0  0
 FVP  CONST_03  N01  N05  N04  C03     0.00   0.0  0
 FVP  CONST_04  N05  N01  C02  C03     0.00   0.0  0
 FVP  CONST_05  C61  C60  C59  C58     0.00   0.0  0
 FVP  CONST_06  C61  C62  C63  C58     0.00   0.0  0
 FVP  CONST_07  C62  C61  C60  C59     0.00   0.0  0
 FVP  CONST_08  C62  C63  C58  C59     0.00   0.0  0
 FVP  CONST_09  C63  C58  C59  C60     0.00   0.0  0
 FVP  CONST_10  C63  C62  C61  C60     0.00   0.0  0
 FVP  CONST_11  N04  C03  C02  N01     0.00   0.0  0
 FVP  CONST_12  N05  N04  C03  C06   180.00   0.0  0
 FVP  CONST_13  N01  C02  C03  C06   180.00   0.0  0
 FVP  CONST_14  C12  N01  C02  C03   180.00   0.0  0
 FVP  CONST_15  N04  N05  N01  C12   180.00   0.0  0
 FVP  CONST_16  C60  C59  C58  C56   180.00   0.0  0
 FVP  CONST_17  C62  C63  C58  C56   180.00   0.0  0
 FVP  CONST_18  C66  C60  C59  C58   180.00   0.0  0
 FVP  CONST_19  C64  C62  C63  C58   180.00   0.0  0
 FVP  CONST_20  O65  C61  C60  C59   180.00   0.0  0
 FVP  CONST_21  C64  C62  C61  C60   180.00   0.0  0
 FVP  CONST_22  C66  C60  C61  C62   180.00   0.0  0
 FVP  CONST_23  O65  C61  C62  C63   180.00   0.0  0
 FVP  CONST_24  H8   C02  C03  C06     0.00   0.0  0
 FVP  CONST_25  H43  C63  C58  C59   180.00   0.0  0
 FVP  CONST_26  H42  C59  C60  C61   180.00   0.0  0
 FVP  CONST_27  H43  C63  C62  C61   180.00   0.0  0
 FVP  CONST_28  H42  C59  C58  C63   180.00   0.0  0
 FVP  CONST_29  H8   C02  C03  N04   180.00   0.0  0
 FVP  CONST_30  H8   C02  N01  N05   180.00   0.0  0
 FVP  CONST_31  C16  N15  C13  C12   180.00   0.0  0
 FVP  CONST_32  O14  C13  N15  C16     0.00   0.0  0
 FVP  CONST_33  C58  C56  N55  C54   180.00   0.0  0
 FVP  CONST_34  H54  N55  C56  C58     0.00   0.0  0
 FVP  CONST_35  H56  O25  C23  C19   180.00   0.0  0
 FVP  CONST_36  O57  C56  N55  C54     0.00   0.0  0
 FVP  CONST_37  H50  N15  C13  C12     0.00   0.0  0
 FVP  CONST_38  H50  N15  C13  O14   180.00   0.0  0
 FVP  CONST_39  H54  N55  C56  O57   180.00   0.0  0
 FVP  CONST_40  H56  O25  C23  O24     0.00   0.0  0
 FVP  Var_01    C07  C08  C09  C10    54.94  30.0  1
 FVP  Var_02    C09  C10  C11  C06    56.27  30.0  1
 FVP  Var_03    C09  C08  C07  C06   -55.83  30.0  1
 FVP  Var_04    C11  C10  C09  C08   -55.17  30.0  1
 FVP  Var_05    H12  C08  C09  C10   -65.76  30.0  1
 FVP  Var_06    H13  C08  C09  C10   177.36  30.0  1
 FVP  Var_07    H1   C10  C11  C06   178.89  30.0  1
 FVP  Var_08    H2   C10  C11  C06   -64.68  30.0  1
 FVP  Var_09    H12  C08  C07  C06    64.99  30.0  1
 FVP  Var_10    H13  C08  C07  C06  -178.53  30.0  1
 FVP  Var_11    H14  C09  C08  C07   -65.58  30.0  1
 FVP  Var_12    H15  C09  C08  C07   177.61  30.0  1
 FVP  Var_13    H1   C10  C09  C08  -177.53  30.0  1
 FVP  Var_14    H2   C10  C09  C08    65.64  30.0  1
 FVP  Var_15    H16  C11  C10  C09   -64.40  30.0  1
 FVP  Var_16    H17  C11  C10  C09   178.69  30.0  1
 FVP  Var_17    H10  C07  C08  C09  -178.05  30.0  1
 FVP  Var_18    H11  C07  C08  C09    64.70  30.0  1
 FVP  Var_19    H14  C09  C10  C11    65.40  30.0  1
 FVP  Var_20    H15  C09  C10  C11  -177.88  30.0  1
 FVP  Var_21    N05  N01  C12  C13    89.88  30.0  2
 FVP  Var_22    C02  N01  C12  C13   -85.85  30.0  2
 FVP  Var_23    C19  O26  C27  C28  -159.38  30.0  3
 FVP  Var_24    O57  C56  C58  C59   -25.64  30.0  2
 FVP  Var_25    N55  C56  C58  C59   154.51  30.0  2
 FVP  Var_26    O57  C56  C58  C63   152.36  30.0  2
 FVP  Var_27    N55  C56  C58  C63   -27.49  30.0  2
 FVP  Var_28    H18  C12  N01  C02   150.41  30.0  1
 FVP  Var_29    H19  C12  N01  C02    33.60  30.0  1
 FVP  Var_30    H47  C66  C60  C59   119.75  30.0  2
 FVP  Var_31    H48  C66  C60  C59  -120.34  30.0  2
 FVP  Var_32    H49  C66  C60  C59    -0.32  30.0  2
 FVP  Var_33    H47  C66  C60  C61   -60.17  30.0  2
 FVP  Var_34    H48  C66  C60  C61    59.74  30.0  2
 FVP  Var_35    H49  C66  C60  C61   179.76  30.0  2
 FVP  Var_36    H44  C64  C62  C61    58.96  30.0  2
 FVP  Var_37    H45  C64  C62  C61   178.52  30.0  2
 FVP  Var_38    H46  C64  C62  C61   -61.98  30.0  2
 FVP  Var_39    H44  C64  C62  C63  -120.51  30.0  2
 FVP  Var_40    H45  C64  C62  C63    -0.95  30.0  2
 FVP  Var_41    H46  C64  C62  C63   118.54  30.0  2
 FVP  Var_42    H18  C12  N01  N05   -33.85  30.0  1
 FVP  Var_43    H19  C12  N01  N05  -150.67  30.0  1
 FVP  Var_44    C45  C44  O43  C38    92.21  30.0  1
 FVP  Var_45    O14  C13  C12  N01    31.07  30.0  1
 FVP  Var_46    N15  C13  C12  N01  -150.64  30.0  1
 FVP  Var_47    H21  C27  O26  C19    80.54  30.0  2
 FVP  Var_48    H22  C27  O26  C19   -39.92  30.0  2
 FVP  Var_49    H34  C44  O43  C38   -31.69  30.0  1
 FVP  Var_50    H35  C44  O43  C38  -148.15  30.0  1
 FVP  Var_51    C56  N55  C54  C53    82.03  30.0  3
 FVP  Var_52    O43  C44  C45  N46    57.96  30.0  3
 FVP  Var_53    H51  N46  C45  C44  -178.92  30.0  3
 FVP  Var_54    H52  N46  C45  C44   -63.53  30.0  3
 FVP  Var_55    H54  N55  C54  C53   -84.34  30.0  3
 FVP  Var_56    H40  C54  N55  C56   -40.56  30.0  1
 FVP  Var_57    H41  C54  N55  C56  -156.88  30.0  1
 FVP  Var_58    H18  C12  C13  N15   -29.01  30.0  3
 FVP  Var_59    H19  C12  C13  N15    89.59  30.0  3
 FVP  Var_60    H34  C44  C45  N46  -177.58  30.0  3
 FVP  Var_61    H35  C44  C45  N46   -60.10  30.0  3
 FVP  Var_62    H18  C12  C13  O14   152.70  30.0  3
 FVP  Var_63    H19  C12  C13  O14   -88.70  30.0  3
 FVP  Var_64    H36  C45  C44  O43   176.22  30.0  2
 FVP  Var_65    H37  C45  C44  O43   -68.76  30.0  2

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
 FVP  chir_01  C17  O18  C16  C52  positiv
 FVP  chir_02  C21  O22  C16  C20  positiv
 FVP  chir_03  C28  O33  C27  C29  positiv
 FVP  chir_04  C06  C03  C11  C07  positiv
 FVP  chir_05  C16  C21  C17  N15  positiv
 FVP  chir_06  C19  O18  C23  C20  negativ
 FVP  chir_07  C29  O51  C30  C28  positiv
 FVP  chir_08  C30  O50  C31  C29  positiv
 FVP  chir_09  C31  O49  C30  C32  positiv
 FVP  chir_10  C32  O33  O34  C31  negativ
 FVP  chir_11  C35  O34  C36  C40  negativ
 FVP  chir_12  C36  O48  C37  C35  positiv
 FVP  chir_13  C37  O47  C38  C36  negativ
 FVP  chir_14  C38  O39  O43  C37  negativ
 FVP  chir_15  C40  O39  C41  C35  positiv
 FVP  chir_16  C52  C17  O68  C53  positiv
 FVP  chir_17  C53  O67  C52  C54  negativ

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
 FVP  plan-1  C02  0.020
 FVP  plan-1  C03  0.020
 FVP  plan-1  C06  0.020
 FVP  plan-1  N01  0.020
 FVP  plan-1  N04  0.020
 FVP  plan-1  N05  0.020
 FVP  plan-1  H8   0.020
 FVP  plan-1  C12  0.020
 FVP  plan-2  C13  0.020
 FVP  plan-2  C16  0.020
 FVP  plan-2  N15  0.020
 FVP  plan-2  O14  0.020
 FVP  plan-2  H50  0.020
 FVP  plan-2  C12  0.020
 FVP  plan-3  C54  0.020
 FVP  plan-3  C58  0.020
 FVP  plan-3  N55  0.020
 FVP  plan-3  O57  0.020
 FVP  plan-3  H54  0.020
 FVP  plan-3  C56  0.020
 FVP  plan-4  C58  0.020
 FVP  plan-4  C59  0.020
 FVP  plan-4  C60  0.020
 FVP  plan-4  C61  0.020
 FVP  plan-4  C62  0.020
 FVP  plan-4  C63  0.020
 FVP  plan-4  C64  0.020
 FVP  plan-4  C66  0.020
 FVP  plan-4  O65  0.020
 FVP  plan-4  H42  0.020
 FVP  plan-4  H43  0.020
 FVP  plan-4  C56  0.020
 FVP  plan-5  C19  0.020
 FVP  plan-5  C23  0.020
 FVP  plan-5  O24  0.020
 FVP  plan-5  O25  0.020
 FVP  plan-5  H56  0.020

