# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 16:21:08 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(cc5)[C@H](C)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
 YUM  YUM  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate"  ligand  93  48  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YUM
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
 YUM  C13   C  CH1   0   0.060  19.8357  -0.5559  14.8007
 YUM  C15   C  CH1   0  -0.092  19.4219  -0.2000  16.2296
 YUM  C17   C  C     0   0.759  21.1892   0.3484  17.8394
 YUM  C20   C  CH1   0   0.018  22.8646   1.1814  19.2963
 YUM  C21   C  CH2   0  -0.204  23.9854   2.1953  19.1535
 YUM  C24   C  CH1   0   0.326  22.8036   2.9904  20.9281
 YUM  C26   C  CH2   0  -0.185  20.5672   3.2176  20.5389
 YUM  C28   C  CH2   0  -0.530  18.0202   0.4206  16.3353
 YUM  C01   C  CR6   0   0.102  16.3245  -6.5514  12.6535
 YUM  C02   C  CR16  0  -0.288  17.3370  -7.0499  13.4673
 YUM  C03   C  CR16  0  -0.225  17.9391  -6.2447  14.4212
 YUM  C04   C  CR6   0  -0.190  17.5276  -4.9263  14.5627
 YUM  C05   C  CR16  0  -0.226  16.5080  -4.4134  13.7690
 YUM  C06   C  CR16  0  -0.286  15.9176  -5.2296  12.8193
 YUM  C11   C  CH2   0  -0.280  20.4842  -3.8221  14.1423
 YUM  C12   C  CH2   0  -0.360  19.0921  -1.7576  14.2049
 YUM  C23   C  CH1   0  -0.416  22.2754   1.5559  20.6663
 YUM  C25   C  CH2   0  -0.475  20.7609   1.7298  20.7814
 YUM  C29   C  CR6   0   0.129  17.7008   0.8270  17.7467
 YUM  C30   C  CR16  0  -0.308  17.6492   2.1724  18.1043
 YUM  C31   C  CR16  0  -0.327  17.4231   2.5664  19.4107
 YUM  C32   C  CR6   0   0.369  17.2521   1.6108  20.4097
 YUM  C33   C  CR16  0  -0.361  17.2653   0.2613  20.0691
 YUM  C34   C  CR16  0  -0.288  17.4931  -0.1135  18.7493
 YUM  C36   C  CH1   0  -0.260  21.9149  -3.3205  14.3208
 YUM  C37   C  CH3   0  -0.656  22.3307  -3.3143  15.7847
 YUM  C38   C  CH3   0  -0.649  22.8424  -4.1987  13.4881
 YUM  C39   C  CH1   0   0.000  15.6256  -7.4289  11.6460
 YUM  C40   C  CH2   0  -0.256  17.2875   1.2285  22.7734
 YUM  C41   C  CH3   0  -0.690  14.4199  -8.1058  12.2917
 YUM  C42   C  CR5   0   0.320  17.7516   2.0764  23.9083
 YUM  C43   C  CR15  0  -0.543  17.0735   2.3178  25.0578
 YUM  C45   C  CR5   0   0.060  19.2473   3.3867  24.8677
 YUM  C47   C  CH3   0  -0.727  20.5074   4.1519  25.0679
 YUM  N10   N  N     0  -0.571  19.4719  -3.0196  14.8374
 YUM  N16   N  NH1   0  -0.656  20.4041   0.6927  16.8064
 YUM  N46   N  N     0  -0.380  18.9742   2.6856  23.8180
 YUM  O08   O  OS    0  -0.644  19.0853  -4.7120  16.6421
 YUM  O09   O  OS    0  -0.643  17.3900  -2.9062  16.2292
 YUM  O14   O  OH1   0  -0.669  19.6319   0.5847  14.0001
 YUM  O18   O  O     0  -0.514  21.2214  -0.7445  18.3702
 YUM  O19   O  O2    0  -0.493  21.9562   1.3832  18.2169
 YUM  O22   O  O2    0  -0.497  23.5058   3.3710  19.7663
 YUM  O27   O  O2    0  -0.492  21.7136   3.8195  21.1315
 YUM  O35   O  O2    0  -0.476  17.0824   2.0866  21.6629
 YUM  O48   O  OH1   0  -0.661  16.5552  -8.3654  11.1540
 YUM  S07   S  S     0   1.365  18.3577  -3.8635  15.7133
 YUM  S44   S  S2    0   0.214  17.9991   3.3456  26.0709
 YUM  H131  H  HCH1  0   0.234  20.9016  -0.8098  14.8475
 YUM  H151  H  HCH1  0   0.265  19.4418  -1.1151  16.8207
 YUM  H201  H  HCH1  0   0.264  23.2426   0.1600  19.2787
 YUM  H211  H  HCH2  0   0.222  24.8794   1.8138  19.6633
 YUM  H212  H  HCH2  0   0.252  24.2517   2.4082  18.1176
 YUM  H241  H  HCH1  0   0.221  23.4584   3.0707  21.8038
 YUM  H261  H  HCH2  0   0.213  20.5021   3.4532  19.4713
 YUM  H262  H  HCH2  0   0.230  19.6825   3.6190  21.0309
 YUM  H281  H  HCH2  0   0.251  17.9551   1.2952  15.6863
 YUM  H282  H  HCH2  0   0.259  17.2877  -0.3006  15.9704
 YUM  H031  H  HCR6  0   0.281  18.7216  -6.6520  15.0467
 YUM  H051  H  HCR6  0   0.282  16.1701  -3.3916  13.8806
 YUM  H061  H  HCR6  0   0.264  15.1271  -4.8281  12.1965
 YUM  H111  H  HCH2  0   0.252  20.2311  -3.8627  13.0773
 YUM  H112  H  HCH2  0   0.257  20.4486  -4.8494  14.5091
 YUM  H122  H  HCH2  0   0.276  18.0145  -1.5978  14.2498
 YUM  H121  H  HCH2  0   0.264  19.3447  -1.8293  13.1422
 YUM  H231  H  HCH1  0   0.284  22.6547   0.8556  21.4105
 YUM  H251  H  HCH2  0   0.258  20.4452   1.4908  21.7977
 YUM  H252  H  HCH2  0   0.255  20.1706   1.1086  20.1119
 YUM  H301  H  HCR6  0   0.246  17.7981   2.9327  17.3463
 YUM  H311  H  HCR6  0   0.258  17.4032   3.6178  19.6698
 YUM  H331  H  HCR6  0   0.275  17.1016  -0.5088  20.8117
 YUM  H341  H  HCR6  0   0.247  17.5055  -1.1694  18.5049
 YUM  H361  H  HCH1  0   0.232  21.9876  -2.3020  13.9262
 YUM  H371  H  HCH3  0   0.227  23.3508  -2.9442  15.8957
 YUM  H373  H  HCH3  0   0.234  21.6819  -2.6843  16.3919
 YUM  H372  H  HCH3  0   0.216  22.2972  -4.3247  16.1987
 YUM  H381  H  HCH3  0   0.234  23.8729  -3.8494  13.5574
 YUM  H383  H  HCH3  0   0.219  22.8186  -5.2340  13.8364
 YUM  H382  H  HCH3  0   0.229  22.5601  -4.1946  12.4339
 YUM  H391  H  HCH1  0   0.222  15.2590  -6.7860  10.8333
 YUM  H401  H  HCH2  0   0.244  18.0542   0.4797  22.5497
 YUM  H402  H  HCH2  0   0.247  16.3666   0.6993  23.0353
 YUM  H412  H  HCH3  0   0.240  13.8966  -8.7355  11.5688
 YUM  H411  H  HCH3  0   0.234  14.7273  -8.7277  13.1338
 YUM  H413  H  HCH3  0   0.238  13.7091  -7.3648  12.6574
 YUM  H431  H  HCR5  0   0.306  16.1005   1.9530  25.3479
 YUM  H472  H  HCH3  0   0.263  21.1014   4.1113  24.1571
 YUM  H471  H  HCH3  0   0.264  20.3079   5.1962  25.3074
 YUM  H473  H  HCH3  0   0.266  21.0969   3.7344  25.8849
 YUM  H161  H  HNH1  0   0.396  20.4551   1.6361  16.4534
 YUM  H141  H  HOH1  0   0.457  20.1136   0.4764  13.1740
 YUM  H481  H  HOH1  0   0.455  16.0823  -9.0037  10.6102
 YUM  H021  H  HCR6  0   0.264  17.6656  -8.0752  13.3666

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
 YUM  C13  C15   single    1.530  0.020  1.530
 YUM  C13  C12   single    1.534  0.020  1.534
 YUM  C13  O14   single    1.408  0.020  1.408
 YUM  C15  C28   single    1.536  0.020  1.536
 YUM  C15  N16   single    1.447  0.020  1.447
 YUM  C17  N16   single    1.342  0.020  1.342
 YUM  C17  O18   double    1.215  0.020  1.215
 YUM  C17  O19   single    1.342  0.020  1.342
 YUM  C20  C21   single    1.518  0.020  1.518
 YUM  C20  C23   single    1.538  0.020  1.538
 YUM  C20  O19   single    1.425  0.020  1.425
 YUM  C21  O22   single    1.410  0.020  1.410
 YUM  C24  C23   single    1.551  0.020  1.551
 YUM  C24  O22   single    1.410  0.020  1.410
 YUM  C24  O27   single    1.385  0.020  1.385
 YUM  C26  C25   single    1.520  0.020  1.520
 YUM  C26  O27   single    1.424  0.020  1.424
 YUM  C28  C29   single    1.503  0.020  1.503
 YUM  C01  C02   aromatic  1.391  0.020  1.391
 YUM  C01  C06   aromatic  1.393  0.020  1.393
 YUM  C01  C39   single    1.508  0.020  1.508
 YUM  C02  C03   aromatic  1.386  0.020  1.386
 YUM  C03  C04   aromatic  1.388  0.020  1.388
 YUM  C04  C05   aromatic  1.390  0.020  1.390
 YUM  C04  S07   single    1.773  0.020  1.773
 YUM  C05  C06   aromatic  1.384  0.020  1.384
 YUM  C11  C36   single    1.526  0.020  1.526
 YUM  C11  N10   single    1.467  0.020  1.467
 YUM  C12  N10   single    1.462  0.020  1.462
 YUM  C23  C25   single    1.529  0.020  1.529
 YUM  C29  C30   aromatic  1.393  0.020  1.393
 YUM  C29  C34   aromatic  1.390  0.020  1.390
 YUM  C30  C31   aromatic  1.383  0.020  1.383
 YUM  C31  C32   aromatic  1.393  0.020  1.393
 YUM  C32  C33   aromatic  1.392  0.020  1.392
 YUM  C32  O35   single    1.351  0.020  1.351
 YUM  C33  C34   aromatic  1.391  0.020  1.391
 YUM  C36  C37   single    1.522  0.020  1.522
 YUM  C36  C38   single    1.525  0.020  1.525
 YUM  C39  C41   single    1.526  0.020  1.526
 YUM  C39  O48   single    1.408  0.020  1.408
 YUM  C40  C42   single    1.491  0.020  1.491
 YUM  C40  O35   single    1.418  0.020  1.418
 YUM  C42  C43   aromatic  1.356  0.020  1.356
 YUM  C42  N46   aromatic  1.369  0.020  1.369
 YUM  C43  S44   aromatic  1.715  0.020  1.715
 YUM  C45  C47   single    1.488  0.020  1.488
 YUM  C45  N46   aromatic  1.291  0.020  1.291
 YUM  C45  S44   aromatic  1.734  0.020  1.734
 YUM  N10  S07   single    1.649  0.020  1.649
 YUM  O08  S07   double    1.453  0.020  1.453
 YUM  O09  S07   double    1.456  0.020  1.456
 YUM  C13  H131  single    0.970  0.020  1.090
 YUM  C15  H151  single    0.970  0.020  1.090
 YUM  C20  H201  single    0.970  0.020  1.090
 YUM  C21  H211  single    0.970  0.020  1.090
 YUM  C21  H212  single    0.970  0.020  1.090
 YUM  C24  H241  single    0.970  0.020  1.090
 YUM  C26  H261  single    0.970  0.020  1.090
 YUM  C26  H262  single    0.970  0.020  1.090
 YUM  C28  H281  single    0.970  0.020  1.090
 YUM  C28  H282  single    0.970  0.020  1.090
 YUM  C02  H021  single    0.930  0.020  1.080
 YUM  C03  H031  single    0.930  0.020  1.080
 YUM  C05  H051  single    0.930  0.020  1.080
 YUM  C06  H061  single    0.930  0.020  1.080
 YUM  C11  H111  single    0.970  0.020  1.090
 YUM  C11  H112  single    0.970  0.020  1.090
 YUM  C12  H122  single    0.970  0.020  1.090
 YUM  C12  H121  single    0.970  0.020  1.090
 YUM  C23  H231  single    0.970  0.020  1.090
 YUM  C25  H251  single    0.970  0.020  1.090
 YUM  C25  H252  single    0.970  0.020  1.090
 YUM  C30  H301  single    0.930  0.020  1.080
 YUM  C31  H311  single    0.930  0.020  1.080
 YUM  C33  H331  single    0.930  0.020  1.080
 YUM  C34  H341  single    0.930  0.020  1.080
 YUM  C36  H361  single    0.970  0.020  1.090
 YUM  C37  H371  single    0.970  0.020  1.090
 YUM  C37  H373  single    0.970  0.020  1.090
 YUM  C37  H372  single    0.970  0.020  1.090
 YUM  C38  H381  single    0.970  0.020  1.090
 YUM  C38  H383  single    0.970  0.020  1.090
 YUM  C38  H382  single    0.970  0.020  1.090
 YUM  C39  H391  single    0.970  0.020  1.090
 YUM  C40  H401  single    0.970  0.020  1.090
 YUM  C40  H402  single    0.970  0.020  1.090
 YUM  C41  H412  single    0.970  0.020  1.090
 YUM  C41  H411  single    0.970  0.020  1.090
 YUM  C41  H413  single    0.970  0.020  1.090
 YUM  C43  H431  single    0.930  0.020  1.080
 YUM  C47  H472  single    0.970  0.020  1.090
 YUM  C47  H471  single    0.970  0.020  1.090
 YUM  C47  H473  single    0.970  0.020  1.090
 YUM  N16  H161  single    0.860  0.020  1.020
 YUM  O14  H141  single    0.850  0.020  0.980
 YUM  O48  H481  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
 YUM  H131  C13  O14   110.63  3.000
 YUM  H131  C13  C12   107.84  3.000
 YUM  O14   C13  C12   110.09  3.000
 YUM  H131  C13  C15   106.08  3.000
 YUM  O14   C13  C15   107.67  3.000
 YUM  C12   C13  C15   114.46  3.000
 YUM  H151  C15  N16   106.82  3.000
 YUM  H151  C15  C28   108.58  3.000
 YUM  N16   C15  C28   110.04  3.000
 YUM  H151  C15  C13   107.84  3.000
 YUM  N16   C15  C13   109.40  3.000
 YUM  C28   C15  C13   113.89  3.000
 YUM  O19   C17  O18   123.73  3.000
 YUM  O19   C17  N16   110.66  3.000
 YUM  O18   C17  N16   125.61  3.000
 YUM  H201  C20  O19   109.98  3.000
 YUM  H201  C20  C23   112.07  3.000
 YUM  O19   C20  C23   113.33  3.000
 YUM  H201  C20  C21   111.63  3.000
 YUM  O19   C20  C21   107.75  3.000
 YUM  C23   C20  C21   101.78  3.000
 YUM  H212  C21  H211  108.06  3.000
 YUM  H212  C21  O22   109.46  3.000
 YUM  H211  C21  O22   111.42  3.000
 YUM  H212  C21  C20   113.58  3.000
 YUM  H211  C21  C20   109.00  3.000
 YUM  O22   C21  C20   105.36  3.000
 YUM  H241  C24  O27   108.00  3.000
 YUM  H241  C24  O22   109.94  3.000
 YUM  O27   C24  O22   110.58  3.000
 YUM  H241  C24  C23   113.95  3.000
 YUM  O27   C24  C23   108.09  3.000
 YUM  O22   C24  C23   106.27  3.000
 YUM  H262  C26  H261  108.23  3.000
 YUM  H262  C26  O27   108.07  3.000
 YUM  H261  C26  O27   111.26  3.000
 YUM  H262  C26  C25   113.10  3.000
 YUM  H261  C26  C25   111.95  3.000
 YUM  O27   C26  C25   104.17  3.000
 YUM  H282  C28  H281  106.91  3.000
 YUM  H282  C28  C29   110.50  3.000
 YUM  H281  C28  C29   109.22  3.000
 YUM  H282  C28  C15   108.82  3.000
 YUM  H281  C28  C15   109.71  3.000
 YUM  C29   C28  C15   111.57  3.000
 YUM  C39   C01  C06   119.76  3.000
 YUM  C39   C01  C02   121.31  3.000
 YUM  C06   C01  C02   118.88  3.000
 YUM  H021  C02  C03   118.88  3.000
 YUM  H021  C02  C01   120.42  3.000
 YUM  C03   C02  C01   120.70  3.000
 YUM  H031  C03  C04   120.88  3.000
 YUM  H031  C03  C02   119.58  3.000
 YUM  C04   C03  C02   119.54  3.000
 YUM  S07   C04  C05   119.53  3.000
 YUM  S07   C04  C03   119.78  3.000
 YUM  C05   C04  C03   120.64  3.000
 YUM  H051  C05  C06   119.62  3.000
 YUM  H051  C05  C04   121.24  3.000
 YUM  C06   C05  C04   119.14  3.000
 YUM  H061  C06  C05   119.14  3.000
 YUM  H061  C06  C01   119.76  3.000
 YUM  C05   C06  C01   121.10  3.000
 YUM  H112  C11  H111  106.52  3.000
 YUM  H112  C11  N10   109.46  3.000
 YUM  H111  C11  N10   108.75  3.000
 YUM  H112  C11  C36   107.49  3.000
 YUM  H111  C11  C36   110.02  3.000
 YUM  N10   C11  C36   114.31  3.000
 YUM  H121  C12  H122  106.12  3.000
 YUM  H121  C12  N10   107.67  3.000
 YUM  H122  C12  N10   111.44  3.000
 YUM  H121  C12  C13   108.46  3.000
 YUM  H122  C12  C13   110.38  3.000
 YUM  N10   C12  C13   112.48  3.000
 YUM  H231  C23  C25   111.50  3.000
 YUM  H231  C23  C24   111.13  3.000
 YUM  C25   C23  C24   102.68  3.000
 YUM  H231  C23  C20   108.57  3.000
 YUM  C25   C23  C20   118.32  3.000
 YUM  C24   C23  C20   104.19  3.000
 YUM  H252  C25  H251  106.94  3.000
 YUM  H252  C25  C23   115.24  3.000
 YUM  H251  C25  C23   109.39  3.000
 YUM  H252  C25  C26   113.06  3.000
 YUM  H251  C25  C26   109.04  3.000
 YUM  C23   C25  C26   103.04  3.000
 YUM  C34   C29  C30   117.56  3.000
 YUM  C34   C29  C28   121.74  3.000
 YUM  C30   C29  C28   120.66  3.000
 YUM  H301  C30  C31   118.90  3.000
 YUM  H301  C30  C29   119.53  3.000
 YUM  C31   C30  C29   121.57  3.000
 YUM  H311  C31  C32   119.48  3.000
 YUM  H311  C31  C30   120.36  3.000
 YUM  C32   C31  C30   120.14  3.000
 YUM  O35   C32  C33   124.72  3.000
 YUM  O35   C32  C31   116.05  3.000
 YUM  C33   C32  C31   119.23  3.000
 YUM  H331  C33  C34   118.95  3.000
 YUM  H331  C33  C32   121.37  3.000
 YUM  C34   C33  C32   119.68  3.000
 YUM  H341  C34  C33   118.58  3.000
 YUM  H341  C34  C29   119.65  3.000
 YUM  C33   C34  C29   121.77  3.000
 YUM  H361  C36  C38   107.37  3.000
 YUM  H361  C36  C37   108.95  3.000
 YUM  C38   C36  C37   111.19  3.000
 YUM  H361  C36  C11   109.02  3.000
 YUM  C38   C36  C11   108.48  3.000
 YUM  C37   C36  C11   111.71  3.000
 YUM  H372  C37  H373  107.78  3.000
 YUM  H372  C37  H371  107.69  3.000
 YUM  H373  C37  H371  107.70  3.000
 YUM  H372  C37  C36   110.64  3.000
 YUM  H373  C37  C36   112.08  3.000
 YUM  H371  C37  C36   110.78  3.000
 YUM  H382  C38  H383  107.82  3.000
 YUM  H382  C38  H381  107.74  3.000
 YUM  H383  C38  H381  107.69  3.000
 YUM  H382  C38  C36   111.59  3.000
 YUM  H383  C38  C36   111.00  3.000
 YUM  H381  C38  C36   110.83  3.000
 YUM  H391  C39  O48   110.54  3.000
 YUM  H391  C39  C41   107.99  3.000
 YUM  O48   C39  C41   111.99  3.000
 YUM  H391  C39  C01   107.95  3.000
 YUM  O48   C39  C01   108.33  3.000
 YUM  C41   C39  C01   109.97  3.000
 YUM  H402  C40  H401  107.91  3.000
 YUM  H402  C40  O35   111.01  3.000
 YUM  H401  C40  O35   110.80  3.000
 YUM  H402  C40  C42   110.79  3.000
 YUM  H401  C40  C42   109.06  3.000
 YUM  O35   C40  C42   107.28  3.000
 YUM  H413  C41  H411  108.20  3.000
 YUM  H413  C41  H412  107.55  3.000
 YUM  H411  C41  H412  108.49  3.000
 YUM  H413  C41  C39   110.83  3.000
 YUM  H411  C41  C39   110.91  3.000
 YUM  H412  C41  C39   110.74  3.000
 YUM  N46   C42  C43   115.04  3.000
 YUM  N46   C42  C40   118.75  3.000
 YUM  C43   C42  C40   126.21  3.000
 YUM  H431  C43  S44   122.05  3.000
 YUM  H431  C43  C42   128.22  3.000
 YUM  S44   C43  C42   109.73  3.000
 YUM  S44   C45  N46   113.51  3.000
 YUM  S44   C45  C47   121.90  3.000
 YUM  N46   C45  C47   124.59  3.000
 YUM  H473  C47  H471  107.53  3.000
 YUM  H473  C47  H472  108.53  3.000
 YUM  H471  C47  H472  108.64  3.000
 YUM  H473  C47  C45   111.20  3.000
 YUM  H471  C47  C45   111.55  3.000
 YUM  H472  C47  C45   109.30  3.000
 YUM  S07   N10  C12   119.73  3.000
 YUM  S07   N10  C11   115.97  3.000
 YUM  C12   N10  C11   116.52  3.000
 YUM  H161  N16  C17   118.66  3.000
 YUM  H161  N16  C15   118.15  3.000
 YUM  C17   N16  C15   123.06  3.000
 YUM  C45   N46  C42   112.14  3.000
 YUM  H141  O14  C13   108.93  3.000
 YUM  C20   O19  C17   117.91  3.000
 YUM  C24   O22  C21   107.61  3.000
 YUM  C26   O27  C24   108.64  3.000
 YUM  C40   O35  C32   119.67  3.000
 YUM  H481  O48  C39   108.30  3.000
 YUM  O09   S07  O08   119.36  3.000
 YUM  O09   S07  N10   107.51  3.000
 YUM  O08   S07  N10   107.45  3.000
 YUM  O09   S07  C04   108.24  3.000
 YUM  O08   S07  C04   107.41  3.000
 YUM  N10   S07  C04   106.16  3.000
 YUM  C45   S44  C43    89.59  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
 YUM  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 YUM  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 YUM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 YUM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 YUM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 YUM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 YUM  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 YUM  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 YUM  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 YUM  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 YUM  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 YUM  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 YUM  CONST_13  C45   S44  C43  C42     0.00   0.0  0
 YUM  CONST_14  S44   C45  N46  C42     0.00   0.0  0
 YUM  CONST_15  C45   N46  C42  C43     0.00   0.0  0
 YUM  CONST_16  N46   C45  S44  C43     0.00   0.0  0
 YUM  CONST_17  S44   C43  C42  N46     0.00   0.0  0
 YUM  CONST_18  C31   C30  C29  C28   180.00   0.0  0
 YUM  CONST_19  C33   C34  C29  C28   180.00   0.0  0
 YUM  CONST_20  S07   C04  C03  C02   180.00   0.0  0
 YUM  CONST_21  C39   C01  C02  C03   180.00   0.0  0
 YUM  CONST_22  C39   C01  C06  C05   180.00   0.0  0
 YUM  CONST_23  S07   C04  C05  C06   180.00   0.0  0
 YUM  CONST_24  O35   C32  C31  C30   180.00   0.0  0
 YUM  CONST_25  O35   C32  C33  C34   180.00   0.0  0
 YUM  CONST_26  S44   C43  C42  C40   180.00   0.0  0
 YUM  CONST_27  C45   N46  C42  C40   180.00   0.0  0
 YUM  CONST_28  C47   C45  N46  C42   180.00   0.0  0
 YUM  CONST_29  C47   C45  S44  C43   180.00   0.0  0
 YUM  CONST_30  H031  C03  C02  C01   180.00   0.0  0
 YUM  CONST_31  H051  C05  C06  C01   180.00   0.0  0
 YUM  CONST_32  H061  C06  C01  C02   180.00   0.0  0
 YUM  CONST_33  H051  C05  C04  C03   180.00   0.0  0
 YUM  CONST_34  H021  C02  C03  C04   180.00   0.0  0
 YUM  CONST_35  H061  C06  C05  C04   180.00   0.0  0
 YUM  CONST_36  H031  C03  C04  C05   180.00   0.0  0
 YUM  CONST_37  H021  C02  C01  C06   180.00   0.0  0
 YUM  CONST_38  H311  C31  C30  C29   180.00   0.0  0
 YUM  CONST_39  H331  C33  C34  C29   180.00   0.0  0
 YUM  CONST_40  H341  C34  C29  C30   180.00   0.0  0
 YUM  CONST_41  H331  C33  C32  C31   180.00   0.0  0
 YUM  CONST_42  H301  C30  C31  C32   180.00   0.0  0
 YUM  CONST_43  H341  C34  C33  C32   180.00   0.0  0
 YUM  CONST_44  H311  C31  C32  C33   180.00   0.0  0
 YUM  CONST_45  H301  C30  C29  C34   180.00   0.0  0
 YUM  CONST_46  H431  C43  S44  C45   180.00   0.0  0
 YUM  CONST_47  H431  C43  C42  N46   180.00   0.0  0
 YUM  Var_01    C24   O22  C21  C20    39.85  30.0  1
 YUM  Var_02    C25   C26  O27  C24    36.21  30.0  1
 YUM  Var_03    O27   C26  C25  C23   -35.04  30.0  1
 YUM  Var_04    H211  C21  O22  C24   -78.21  30.0  1
 YUM  Var_05    H212  C21  O22  C24   162.33  30.0  1
 YUM  Var_06    H261  C26  O27  C24   -84.58  30.0  1
 YUM  Var_07    H262  C26  O27  C24   156.73  30.0  1
 YUM  Var_08    H261  C26  C25  C23    85.28  30.0  1
 YUM  Var_09    H262  C26  C25  C23  -152.14  30.0  1
 YUM  Var_10    H251  C25  C26  O27    81.09  30.0  1
 YUM  Var_11    H252  C25  C26  O27  -160.10  30.0  1
 YUM  Var_12    C30   C29  C28  C15   108.51  30.0  2
 YUM  Var_13    C34   C29  C28  C15   -69.21  30.0  2
 YUM  Var_14    N10   S07  C04  C03    96.42  30.0  2
 YUM  Var_15    O08   S07  C04  C03   -18.29  30.0  2
 YUM  Var_16    O09   S07  C04  C03  -148.41  30.0  2
 YUM  Var_17    N10   S07  C04  C05   -80.80  30.0  2
 YUM  Var_18    O08   S07  C04  C05   164.49  30.0  2
 YUM  Var_19    O09   S07  C04  C05    34.37  30.0  2
 YUM  Var_20    C40   O35  C32  C31  -161.77  30.0  2
 YUM  Var_21    C42   C40  O35  C32   150.24  30.0  1
 YUM  Var_22    C40   O35  C32  C33    18.24  30.0  2
 YUM  Var_23    O35   C40  C42  C43   113.58  30.0  2
 YUM  Var_24    O35   C40  C42  N46   -66.44  30.0  2
 YUM  Var_25    H281  C28  C29  C30   -12.95  30.0  2
 YUM  Var_26    H282  C28  C29  C30  -130.29  30.0  2
 YUM  Var_27    H281  C28  C29  C34   169.33  30.0  2
 YUM  Var_28    H282  C28  C29  C34    51.99  30.0  2
 YUM  Var_29    H401  C40  C42  C43  -126.36  30.0  2
 YUM  Var_30    H402  C40  C42  C43    -7.73  30.0  2
 YUM  Var_31    H401  C40  C42  N46    53.62  30.0  2
 YUM  Var_32    H402  C40  C42  N46   172.25  30.0  2
 YUM  Var_33    H472  C47  C45  N46     5.97  30.0  2
 YUM  Var_34    H471  C47  C45  N46   126.13  30.0  2
 YUM  Var_35    H473  C47  C45  N46  -113.82  30.0  2
 YUM  Var_36    H472  C47  C45  S44  -174.91  30.0  2
 YUM  Var_37    H471  C47  C45  S44   -54.76  30.0  2
 YUM  Var_38    H473  C47  C45  S44    65.29  30.0  2
 YUM  Var_39    N16   C17  O19  C20  -179.26  30.0  1
 YUM  Var_40    O18   C17  O19  C20     0.42  30.0  1
 YUM  Var_41    C11   N10  S07  C04   -59.81  30.0  1
 YUM  Var_42    C12   N10  S07  C04    88.42  30.0  1
 YUM  Var_43    H401  C40  O35  C32    31.30  30.0  1
 YUM  Var_44    H402  C40  O35  C32   -88.59  30.0  1
 YUM  Var_45    C11   N10  C12  C13   -97.46  30.0  3
 YUM  Var_46    S07   N10  C12  C13   114.47  30.0  3
 YUM  Var_47    O18   C17  N16  C15     3.52  30.0  1
 YUM  Var_48    O19   C17  N16  C15  -176.80  30.0  1
 YUM  Var_49    O08   S07  N10  C11    54.88  30.0  3
 YUM  Var_50    O09   S07  N10  C11  -175.47  30.0  3
 YUM  Var_51    C36   C11  N10  C12    77.73  30.0  2
 YUM  Var_52    O08   S07  N10  C12  -156.89  30.0  3
 YUM  Var_53    O09   S07  N10  C12   -27.24  30.0  3
 YUM  Var_54    S07   N10  C11  C36  -133.00  30.0  3
 YUM  Var_55    N10   C11  C36  C37    60.13  30.0  2
 YUM  Var_56    N10   C11  C36  C38  -176.97  30.0  2
 YUM  Var_57    H371  C37  C36  C11  -179.43  30.0  3
 YUM  Var_58    H373  C37  C36  C11   -59.11  30.0  3
 YUM  Var_59    H372  C37  C36  C11    61.22  30.0  3
 YUM  Var_60    H381  C38  C36  C11   177.81  30.0  3
 YUM  Var_61    H383  C38  C36  C11   -62.56  30.0  3
 YUM  Var_62    H382  C38  C36  C11    57.73  30.0  3
 YUM  Var_63    H122  C12  N10  C11   137.96  30.0  2
 YUM  Var_64    H121  C12  N10  C11    21.97  30.0  2
 YUM  Var_65    H111  C11  N10  C12   -45.65  30.0  2
 YUM  Var_66    H112  C11  N10  C12  -161.66  30.0  2
 YUM  Var_67    H111  C11  C36  C37  -177.19  30.0  2
 YUM  Var_68    H112  C11  C36  C37   -61.58  30.0  2
 YUM  Var_69    H381  C38  C36  C37   -58.96  30.0  3
 YUM  Var_70    H383  C38  C36  C37    60.66  30.0  3
 YUM  Var_71    H382  C38  C36  C37  -179.04  30.0  3
 YUM  Var_72    H111  C11  C36  C38   -54.28  30.0  2
 YUM  Var_73    H112  C11  C36  C38    61.33  30.0  2
 YUM  Var_74    H371  C37  C36  C38    59.22  30.0  3
 YUM  Var_75    H373  C37  C36  C38   179.54  30.0  3
 YUM  Var_76    H372  C37  C36  C38   -60.14  30.0  3
 YUM  Var_77    H361  C36  C11  N10   -60.34  30.0  3
 YUM  Var_78    H161  N16  C17  O18   179.30  30.0  2
 YUM  Var_79    H161  N16  C17  O19    -1.03  30.0  2
 YUM  Var_80    H111  C11  N10  S07   103.62  30.0  2
 YUM  Var_81    H112  C11  N10  S07   -12.39  30.0  2
 YUM  Var_82    H122  C12  N10  S07   -10.10  30.0  2
 YUM  Var_83    H121  C12  N10  S07  -126.09  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
 YUM  chir_01  C13  C15  C12  O14  negativ
 YUM  chir_02  C15  N16  C28  C13  negativ
 YUM  chir_03  C20  O19  C23  C21  positiv
 YUM  chir_04  C24  O22  O27  C23  negativ
 YUM  chir_05  C23  C25  C24  C20  positiv
 YUM  chir_06  C39  C01  C41  O48  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
 YUM  plan-1  C40   0.020
 YUM  plan-1  C42   0.020
 YUM  plan-1  C43   0.020
 YUM  plan-1  C45   0.020
 YUM  plan-1  C47   0.020
 YUM  plan-1  N46   0.020
 YUM  plan-1  S44   0.020
 YUM  plan-1  H431  0.020
 YUM  plan-2  C01   0.020
 YUM  plan-2  C02   0.020
 YUM  plan-2  C03   0.020
 YUM  plan-2  C04   0.020
 YUM  plan-2  C05   0.020
 YUM  plan-2  C06   0.020
 YUM  plan-2  C39   0.020
 YUM  plan-2  S07   0.020
 YUM  plan-2  H031  0.020
 YUM  plan-2  H051  0.020
 YUM  plan-2  H061  0.020
 YUM  plan-2  H021  0.020
 YUM  plan-3  C28   0.020
 YUM  plan-3  C29   0.020
 YUM  plan-3  C30   0.020
 YUM  plan-3  C31   0.020
 YUM  plan-3  C32   0.020
 YUM  plan-3  C33   0.020
 YUM  plan-3  C34   0.020
 YUM  plan-3  O35   0.020
 YUM  plan-3  H301  0.020
 YUM  plan-3  H311  0.020
 YUM  plan-3  H331  0.020
 YUM  plan-3  H341  0.020
 YUM  plan-4  C17   0.020
 YUM  plan-4  N16   0.020
 YUM  plan-4  O18   0.020
 YUM  plan-4  O19   0.020

