# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 09:16:49 2022
#   Inital geometry file: a 223 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
#
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
 XUM  XUM  "diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  97  50  .  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_XUM
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
 XUM  C10   C  CH1   0  -0.099   5.6825   0.3748  -14.5028
 XUM  C13   C  CH2   0  -0.201   1.0083  -2.1875  -11.9614
 XUM  C15   C  CH1   0   0.328   2.0856  -3.1127  -10.1804
 XUM  C17   C  CH2   0  -0.183   4.3587  -3.2318  -10.4027
 XUM  C20   C  CR16  0  -0.311   7.4184  -2.0030  -12.5583
 XUM  C21   C  CR16  0  -0.318   7.5510  -2.4044  -11.2398
 XUM  C22   C  CR6   0   0.368   7.5709  -1.4537  -10.2251
 XUM  C24   C  CR16  0  -0.287   7.3879   0.2789  -11.8785
 XUM  C26   C  CH3   0  -0.649   2.6310   4.4328  -17.7246
 XUM  C28   C  CH2   0  -0.500   7.2567  -1.0709   -7.8994
 XUM  C01   C  CR56  0   0.322   9.8348   5.8055  -17.9280
 XUM  C02   C  CR56  0   0.320   8.7361   6.5475  -17.5116
 XUM  C03   C  CR16  0  -0.335   7.8184   6.0564  -16.6221
 XUM  C04   C  CR6   0  -0.195   8.0504   4.7529  -16.1557
 XUM  C05   C  CR16  0  -0.256   9.1470   4.0067  -16.5605
 XUM  C06   C  CR16  0  -0.329  10.0675   4.5314  -17.4710
 XUM  C08   C  CH2   0  -0.356   6.1608   1.9146  -16.5175
 XUM  C09   C  CH1   0   0.058   5.3435   0.7506  -15.9528
 XUM  C11   C  C     0   0.758   3.8270  -0.2389  -13.0078
 XUM  C12   C  CH1   0   0.014   2.1042  -1.1812  -11.6620
 XUM  C14   C  CH1   0  -0.418   2.5810  -1.6476  -10.2774
 XUM  C16   C  CH2   0  -0.474   4.0841  -1.7799  -10.0404
 XUM  C18   C  CH2   0  -0.528   7.0786  -0.2389  -14.3286
 XUM  C19   C  CR6   0   0.128   7.3181  -0.6575  -12.9043
 XUM  C23   C  CR16  0  -0.352   7.5132  -0.1027  -10.5483
 XUM  C25   C  CH1   0  -0.261   3.4342   3.5510  -16.7742
 XUM  C27   C  CH3   0  -0.653   2.8441   3.5772  -15.3704
 XUM  C29   C  CH2   0  -0.167   8.4299  -4.2976   -6.5676
 XUM  C30   C  CH2   0  -0.179   7.5987  -0.4984   -4.5862
 XUM  C31   C  CH3   0  -0.684   9.7985  -4.6792   -6.0614
 XUM  C32   C  CH3   0  -0.680   6.9854   0.7181   -3.9384
 XUM  C33   C  CH2   0   0.066   9.8327   7.7278  -19.0380
 XUM  N34   N  N     0  -0.564   5.7760   3.2087  -15.9513
 XUM  N35   N  NH1   0  -0.666   4.6844  -0.5467  -13.9966
 XUM  O36   O  OS    0  -0.643   6.1763   5.1102  -14.3709
 XUM  O37   O  OS    0  -0.640   7.5944   3.0465  -14.2353
 XUM  O38   O  OH1   0  -0.667   5.5454  -0.3297  -16.8373
 XUM  O39   O  O     0  -0.510   3.7019   0.8533  -12.4924
 XUM  O40   O  O2    0  -0.493   3.1044  -1.3175  -12.6681
 XUM  O41   O  O2    0  -0.496   1.4619  -3.4045  -11.4106
 XUM  O42   O  O2    0  -0.490   3.1882  -3.9261   -9.9858
 XUM  O43   O  O     0  -0.476   8.7777   7.7686  -18.0866
 XUM  O45   O  O     0  -0.471  10.5776   6.5431  -18.7729
 XUM  O46   O  O2    0  -0.603   8.1588  -2.9474   -6.1493
 XUM  O47   O  O2    0  -0.581   6.5622  -1.2194   -5.2787
 XUM  O48   O  O     0  -0.687   5.6269  -3.0276   -6.8196
 XUM  P49   P  P     0   1.427   6.8052  -2.1814   -6.5250
 XUM  S50   S  S     0   1.362   6.8822   4.0285  -15.0379
 XUM  H101  H  HCH1  0   0.260   5.6166   1.2806  -13.9006
 XUM  H132  H  HCH2  0   0.252   0.8174  -2.3200  -13.0269
 XUM  H131  H  HCH2  0   0.222   0.0762  -1.8546  -11.4870
 XUM  H151  H  HCH1  0   0.220   1.3836  -3.2905   -9.3572
 XUM  H171  H  HCH2  0   0.230   5.2102  -3.6537   -9.8694
 XUM  H172  H  HCH2  0   0.213   4.5328  -3.3572  -11.4761
 XUM  H201  H  HCR6  0   0.249   7.3735  -2.7588  -13.3338
 XUM  H211  H  HCR6  0   0.263   7.6063  -3.4567  -10.9898
 XUM  H241  H  HCR6  0   0.253   7.3345   1.3357  -12.1114
 XUM  H262  H  HCH3  0   0.234   1.5904   4.1099  -17.7668
 XUM  H263  H  HCH3  0   0.219   2.6424   5.4746  -17.3960
 XUM  H261  H  HCH3  0   0.230   3.0305   4.3981  -18.7395
 XUM  H281  H  HCH2  0   0.275   8.0601  -0.3771   -7.6276
 XUM  H282  H  HCH2  0   0.269   6.3721  -0.4743   -8.1498
 XUM  H031  H  HCR6  0   0.299   6.9764   6.6481  -16.2905
 XUM  H051  H  HCR6  0   0.288   9.3152   3.0128  -16.1702
 XUM  H061  H  HCR6  0   0.287  10.9286   3.9588  -17.7861
 XUM  H071  H  HCH2  0   0.250   5.2653   4.0332  -17.8138
 XUM  H072  H  HCH2  0   0.261   4.8999   5.0554  -16.4319
 XUM  H081  H  HCH2  0   0.276   7.2292   1.7278  -16.3983
 XUM  H082  H  HCH2  0   0.273   5.9839   1.9564  -17.5952
 XUM  H091  H  HCH1  0   0.239   4.2891   1.0524  -15.9520
 XUM  H121  H  HCH1  0   0.267   1.7261  -0.1598  -11.6448
 XUM  H141  H  HCH1  0   0.287   2.1088  -1.0212   -9.5202
 XUM  H162  H  HCH2  0   0.255   4.2990  -1.6203   -8.9826
 XUM  H161  H  HCH2  0   0.256   4.6971  -1.0763  -10.6002
 XUM  H182  H  HCH2  0   0.247   7.1786  -1.1041  -14.9868
 XUM  H181  H  HCH2  0   0.262   7.8289   0.4873  -14.6434
 XUM  H231  H  HCR6  0   0.279   7.5536   0.6630   -9.7843
 XUM  H251  H  HCH1  0   0.234   3.3901   2.5280  -17.1616
 XUM  H273  H  HCH3  0   0.229   3.3869   2.9291  -14.6820
 XUM  H271  H  HCH3  0   0.217   2.8658   4.5903  -14.9621
 XUM  H272  H  HCH3  0   0.229   1.8046   3.2468  -15.3831
 XUM  H291  H  HCH2  0   0.231   8.3907  -4.3642   -7.6564
 XUM  H292  H  HCH2  0   0.234   7.6682  -4.9650   -6.1614
 XUM  H301  H  HCH2  0   0.242   8.0412  -1.1587   -3.8389
 XUM  H302  H  HCH2  0   0.232   8.3914  -0.1978   -5.2756
 XUM  H311  H  HCH3  0   0.237  10.0167  -5.7052   -6.3569
 XUM  H312  H  HCH3  0   0.236  10.5728  -4.0369   -6.4803
 XUM  H313  H  HCH3  0   0.236   9.8502  -4.6250   -4.9740
 XUM  H321  H  HCH3  0   0.237   7.7559   1.2592   -3.3892
 XUM  H323  H  HCH3  0   0.236   6.5650   1.3946   -4.6824
 XUM  H322  H  HCH3  0   0.237   6.2017   0.4436   -3.2325
 XUM  H331  H  HCH2  0   0.252  10.4742   8.6004  -18.9178
 XUM  H332  H  HCH2  0   0.242   9.4211   7.6862  -20.0515
 XUM  H351  H  HNH1  0   0.398   4.7400  -1.5127  -14.2840
 XUM  H381  H  HOH1  0   0.454   4.8395  -0.9715  -16.7125
 XUM  O44   O  O2    0  -0.488   7.6355  -1.9265   -8.9546
 XUM  C07   C  CH2   0  -0.286   4.8855   4.0243  -16.7861

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
 XUM  C33  O45   single    1.424  0.020  1.424
 XUM  C33  O43   single    1.421  0.020  1.421
 XUM  O45  C01   single    1.345  0.020  1.345
 XUM  C01  C06   aromatic  1.373  0.020  1.373
 XUM  C01  C02   aromatic  1.390  0.020  1.390
 XUM  O43  C02   single    1.350  0.020  1.350
 XUM  C26  C25   single    1.525  0.020  1.525
 XUM  C06  C05   aromatic  1.397  0.020  1.397
 XUM  C02  C03   aromatic  1.369  0.020  1.369
 XUM  O38  C09   single    1.411  0.020  1.411
 XUM  C07  C25   single    1.527  0.020  1.527
 XUM  C07  N34   single    1.468  0.020  1.468
 XUM  C25  C27   single    1.523  0.020  1.523
 XUM  C05  C04   aromatic  1.387  0.020  1.387
 XUM  C08  C09   single    1.530  0.020  1.530
 XUM  C08  N34   single    1.464  0.020  1.464
 XUM  C03  C04   aromatic  1.404  0.020  1.404
 XUM  C04  S50   single    1.772  0.020  1.772
 XUM  C09  C10   single    1.536  0.020  1.536
 XUM  N34  S50   single    1.652  0.020  1.652
 XUM  S50  O37   double    1.455  0.020  1.455
 XUM  S50  O36   double    1.454  0.020  1.454
 XUM  C10  C18   single    1.535  0.020  1.535
 XUM  C10  N35   single    1.450  0.020  1.450
 XUM  C18  C19   single    1.504  0.020  1.504
 XUM  N35  C11   single    1.345  0.020  1.345
 XUM  C11  O40   single    1.342  0.020  1.342
 XUM  C11  O39   double    1.214  0.020  1.214
 XUM  C19  C20   aromatic  1.393  0.020  1.393
 XUM  C19  C24   aromatic  1.391  0.020  1.391
 XUM  O40  C12   single    1.425  0.020  1.425
 XUM  C20  C21   aromatic  1.385  0.020  1.385
 XUM  C13  O41   single    1.411  0.020  1.411
 XUM  C13  C12   single    1.518  0.020  1.518
 XUM  O41  C15   single    1.410  0.020  1.410
 XUM  C24  C23   aromatic  1.389  0.020  1.389
 XUM  C12  C14   single    1.537  0.020  1.537
 XUM  O42  C17   single    1.423  0.020  1.423
 XUM  O42  C15   single    1.384  0.020  1.384
 XUM  C17  C16   single    1.521  0.020  1.521
 XUM  C21  C22   aromatic  1.391  0.020  1.391
 XUM  C15  C14   single    1.550  0.020  1.550
 XUM  C14  C16   single    1.527  0.020  1.527
 XUM  C23  C22   aromatic  1.390  0.020  1.390
 XUM  C22  O44   single    1.357  0.020  1.357
 XUM  O44  C28   single    1.410  0.020  1.410
 XUM  C28  P49   single    1.824  0.020  1.824
 XUM  C29  C31   single    1.508  0.020  1.508
 XUM  C29  O46   single    1.439  0.020  1.439
 XUM  P49  O46   single    1.600  0.020  1.600
 XUM  P49  O48   double    1.480  0.020  1.480
 XUM  P49  O47   single    1.593  0.020  1.593
 XUM  O47  C30   single    1.440  0.020  1.440
 XUM  C30  C32   single    1.509  0.020  1.509
 XUM  C10  H101  single    0.970  0.020  1.090
 XUM  C13  H132  single    0.970  0.020  1.090
 XUM  C13  H131  single    0.970  0.020  1.090
 XUM  C15  H151  single    0.970  0.020  1.090
 XUM  C17  H171  single    0.970  0.020  1.090
 XUM  C17  H172  single    0.970  0.020  1.090
 XUM  C20  H201  single    0.930  0.020  1.080
 XUM  C21  H211  single    0.930  0.020  1.080
 XUM  C24  H241  single    0.930  0.020  1.080
 XUM  C26  H262  single    0.970  0.020  1.090
 XUM  C26  H263  single    0.970  0.020  1.090
 XUM  C26  H261  single    0.970  0.020  1.090
 XUM  C28  H281  single    0.970  0.020  1.090
 XUM  C28  H282  single    0.970  0.020  1.090
 XUM  C03  H031  single    0.930  0.020  1.080
 XUM  C05  H051  single    0.930  0.020  1.080
 XUM  C06  H061  single    0.930  0.020  1.080
 XUM  C07  H071  single    0.970  0.020  1.090
 XUM  C07  H072  single    0.970  0.020  1.090
 XUM  C08  H081  single    0.970  0.020  1.090
 XUM  C08  H082  single    0.970  0.020  1.090
 XUM  C09  H091  single    0.970  0.020  1.090
 XUM  C12  H121  single    0.970  0.020  1.090
 XUM  C14  H141  single    0.970  0.020  1.090
 XUM  C16  H162  single    0.970  0.020  1.090
 XUM  C16  H161  single    0.970  0.020  1.090
 XUM  C18  H182  single    0.970  0.020  1.090
 XUM  C18  H181  single    0.970  0.020  1.090
 XUM  C23  H231  single    0.930  0.020  1.080
 XUM  C25  H251  single    0.970  0.020  1.090
 XUM  C27  H273  single    0.970  0.020  1.090
 XUM  C27  H271  single    0.970  0.020  1.090
 XUM  C27  H272  single    0.970  0.020  1.090
 XUM  C29  H291  single    0.970  0.020  1.090
 XUM  C29  H292  single    0.970  0.020  1.090
 XUM  C30  H301  single    0.970  0.020  1.090
 XUM  C30  H302  single    0.970  0.020  1.090
 XUM  C31  H311  single    0.970  0.020  1.090
 XUM  C31  H312  single    0.970  0.020  1.090
 XUM  C31  H313  single    0.970  0.020  1.090
 XUM  C32  H321  single    0.970  0.020  1.090
 XUM  C32  H323  single    0.970  0.020  1.090
 XUM  C32  H322  single    0.970  0.020  1.090
 XUM  C33  H331  single    0.970  0.020  1.090
 XUM  C33  H332  single    0.970  0.020  1.090
 XUM  N35  H351  single    0.860  0.020  1.020
 XUM  O38  H381  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
 XUM  H101  C10  N35   107.09  3.000
 XUM  H101  C10  C18   108.94  3.000
 XUM  N35   C10  C18   109.41  3.000
 XUM  H101  C10  C09   107.76  3.000
 XUM  N35   C10  C09   109.46  3.000
 XUM  C18   C10  C09   113.94  3.000
 XUM  H131  C13  H132  108.09  3.000
 XUM  H131  C13  O41   111.47  3.000
 XUM  H132  C13  O41   109.45  3.000
 XUM  H131  C13  C12   109.07  3.000
 XUM  H132  C13  C12   113.56  3.000
 XUM  O41   C13  C12   105.24  3.000
 XUM  H151  C15  O42   108.01  3.000
 XUM  H151  C15  O41   109.78  3.000
 XUM  O42   C15  O41   110.70  3.000
 XUM  H151  C15  C14   113.89  3.000
 XUM  O42   C15  C14   108.05  3.000
 XUM  O41   C15  C14   106.41  3.000
 XUM  H172  C17  H171  108.13  3.000
 XUM  H172  C17  O42   111.23  3.000
 XUM  H171  C17  O42   108.08  3.000
 XUM  H172  C17  C16   111.81  3.000
 XUM  H171  C17  C16   113.20  3.000
 XUM  O42   C17  C16   104.32  3.000
 XUM  H201  C20  C19   119.53  3.000
 XUM  H201  C20  C21   118.90  3.000
 XUM  C19   C20  C21   121.56  3.000
 XUM  H211  C21  C22   119.67  3.000
 XUM  H211  C21  C20   120.42  3.000
 XUM  C22   C21  C20   119.88  3.000
 XUM  O44   C22  C23   123.93  3.000
 XUM  O44   C22  C21   116.47  3.000
 XUM  C23   C22  C21   119.61  3.000
 XUM  H241  C24  C23   118.56  3.000
 XUM  H241  C24  C19   119.72  3.000
 XUM  C23   C24  C19   121.72  3.000
 XUM  H261  C26  H263  107.83  3.000
 XUM  H261  C26  H262  107.70  3.000
 XUM  H263  C26  H262  107.70  3.000
 XUM  H261  C26  C25   111.62  3.000
 XUM  H263  C26  C25   111.00  3.000
 XUM  H262  C26  C25   110.83  3.000
 XUM  H282  C28  H281  107.69  3.000
 XUM  H282  C28  P49   107.69  3.000
 XUM  H281  C28  P49   112.34  3.000
 XUM  H282  C28  O44   112.09  3.000
 XUM  H281  C28  O44   111.89  3.000
 XUM  P49   C28  O44   105.12  3.000
 XUM  O45   C01  C06   128.61  3.000
 XUM  C06   C01  C02   121.98  3.000
 XUM  O45   C01  C02   109.39  3.000
 XUM  O43   C02  C03   128.43  3.000
 XUM  C03   C02  C01   122.22  3.000
 XUM  O43   C02  C01   109.32  3.000
 XUM  H031  C03  C04   122.34  3.000
 XUM  H031  C03  C02   121.67  3.000
 XUM  C04   C03  C02   115.98  3.000
 XUM  S50   C04  C05   119.05  3.000
 XUM  S50   C04  C03   118.70  3.000
 XUM  C05   C04  C03   122.24  3.000
 XUM  H051  C05  C06   118.57  3.000
 XUM  H051  C05  C04   120.82  3.000
 XUM  C06   C05  C04   120.61  3.000
 XUM  H061  C06  C05   121.05  3.000
 XUM  H061  C06  C01   121.96  3.000
 XUM  C05   C06  C01   116.98  3.000
 XUM  H082  C08  H081  105.83  3.000
 XUM  H082  C08  N34   107.76  3.000
 XUM  H081  C08  N34   111.50  3.000
 XUM  H082  C08  C09   107.85  3.000
 XUM  H081  C08  C09   110.63  3.000
 XUM  N34   C08  C09   112.91  3.000
 XUM  H091  C09  O38   110.42  3.000
 XUM  H091  C09  C08   107.72  3.000
 XUM  O38   C09  C08   105.94  3.000
 XUM  H091  C09  C10   106.19  3.000
 XUM  C08   C09  C10   114.62  3.000
 XUM  O38   C09  C10   111.90  3.000
 XUM  O40   C11  O39   124.06  3.000
 XUM  O39   C11  N35   125.72  3.000
 XUM  O40   C11  N35   110.22  3.000
 XUM  H121  C12  O40   110.15  3.000
 XUM  H121  C12  C14   112.21  3.000
 XUM  O40   C12  C14   112.90  3.000
 XUM  H121  C12  C13   111.98  3.000
 XUM  C14   C12  C13   101.57  3.000
 XUM  O40   C12  C13   107.70  3.000
 XUM  H141  C14  C16   111.61  3.000
 XUM  H141  C14  C12   108.48  3.000
 XUM  C16   C14  C12   118.12  3.000
 XUM  H141  C14  C15   111.18  3.000
 XUM  C16   C14  C15   102.89  3.000
 XUM  C12   C14  C15   104.13  3.000
 XUM  H161  C16  H162  107.05  3.000
 XUM  H161  C16  C14   114.74  3.000
 XUM  H162  C16  C14   109.37  3.000
 XUM  H161  C16  C17   113.13  3.000
 XUM  H162  C16  C17   109.56  3.000
 XUM  C14   C16  C17   102.91  3.000
 XUM  H181  C18  H182  106.89  3.000
 XUM  H181  C18  C19   110.44  3.000
 XUM  H182  C18  C19   109.62  3.000
 XUM  H181  C18  C10   109.07  3.000
 XUM  H182  C18  C10   109.38  3.000
 XUM  C19   C18  C10   111.32  3.000
 XUM  C18   C19  C24   121.28  3.000
 XUM  C24   C19  C20   117.62  3.000
 XUM  C18   C19  C20   121.04  3.000
 XUM  H231  C23  C24   119.00  3.000
 XUM  H231  C23  C22   121.45  3.000
 XUM  C24   C23  C22   119.55  3.000
 XUM  H251  C25  C27   109.06  3.000
 XUM  H251  C25  C07   108.98  3.000
 XUM  C27   C25  C07   111.73  3.000
 XUM  H251  C25  C26   107.37  3.000
 XUM  C27   C25  C26   111.13  3.000
 XUM  C07   C25  C26   108.46  3.000
 XUM  H272  C27  H271  107.71  3.000
 XUM  H272  C27  H273  107.57  3.000
 XUM  H271  C27  H273  107.78  3.000
 XUM  H272  C27  C25   110.69  3.000
 XUM  H271  C27  C25   110.65  3.000
 XUM  H273  C27  C25   112.27  3.000
 XUM  H292  C29  H291  107.99  3.000
 XUM  H292  C29  O46   109.52  3.000
 XUM  H291  C29  O46   109.90  3.000
 XUM  H292  C29  C31   110.71  3.000
 XUM  H291  C29  C31   110.60  3.000
 XUM  O46   C29  C31   108.11  3.000
 XUM  H302  C30  H301  107.73  3.000
 XUM  H302  C30  O47   110.89  3.000
 XUM  H301  C30  O47   108.56  3.000
 XUM  H302  C30  C32   110.12  3.000
 XUM  H301  C30  C32   111.02  3.000
 XUM  O47   C30  C32   108.52  3.000
 XUM  H313  C31  H312  108.69  3.000
 XUM  H313  C31  H311  107.93  3.000
 XUM  H312  C31  H311  107.96  3.000
 XUM  H313  C31  C29   111.42  3.000
 XUM  H312  C31  C29   111.50  3.000
 XUM  H311  C31  C29   109.21  3.000
 XUM  H322  C32  H323  108.74  3.000
 XUM  H322  C32  H321  107.88  3.000
 XUM  H323  C32  H321  107.97  3.000
 XUM  H322  C32  C30   111.55  3.000
 XUM  H323  C32  C30   111.35  3.000
 XUM  H321  C32  C30   109.22  3.000
 XUM  H332  C33  H331  110.73  3.000
 XUM  H332  C33  O45   109.71  3.000
 XUM  H331  C33  O45   109.73  3.000
 XUM  H332  C33  O43   109.99  3.000
 XUM  H331  C33  O43   109.89  3.000
 XUM  O45   C33  O43   106.71  3.000
 XUM  S50   N34  C08   118.45  3.000
 XUM  S50   N34  C07   116.41  3.000
 XUM  C08   N34  C07   115.51  3.000
 XUM  H351  N35  C11   117.62  3.000
 XUM  H351  N35  C10   118.11  3.000
 XUM  C11   N35  C10   123.39  3.000
 XUM  H381  O38  C09   108.94  3.000
 XUM  C12   O40  C11   118.67  3.000
 XUM  C15   O41  C13   107.72  3.000
 XUM  C17   O42  C15   109.10  3.000
 XUM  C33   O43  C02   106.38  3.000
 XUM  C33   O45  C01   106.51  3.000
 XUM  P49   O46  C29   122.70  3.000
 XUM  P49   O47  C30   124.67  3.000
 XUM  O48   P49  O47   112.30  3.000
 XUM  O47   P49  O46   103.56  3.000
 XUM  O48   P49  O46   116.52  3.000
 XUM  O47   P49  C28   105.05  3.000
 XUM  O48   P49  C28   113.28  3.000
 XUM  O46   P49  C28   105.01  3.000
 XUM  O37   S50  O36   119.14  3.000
 XUM  O36   S50  N34   107.32  3.000
 XUM  O37   S50  N34   107.33  3.000
 XUM  O36   S50  C04   107.79  3.000
 XUM  O37   S50  C04   107.53  3.000
 XUM  N34   S50  C04   107.19  3.000
 XUM  C28   O44  C22   118.44  3.000
 XUM  H072  C07  H071  107.00  3.000
 XUM  H072  C07  N34   109.43  3.000
 XUM  H071  C07  N34   109.13  3.000
 XUM  H072  C07  C25   107.65  3.000
 XUM  H071  C07  C25   109.84  3.000
 XUM  N34   C07  C25   113.58  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
 XUM  CONST_01  C23   C24  C19  C20     0.00   0.0  0
 XUM  CONST_02  C23   C22  C21  C20     0.00   0.0  0
 XUM  CONST_03  C24   C19  C20  C21     0.00   0.0  0
 XUM  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 XUM  CONST_05  C19   C20  C21  C22     0.00   0.0  0
 XUM  CONST_06  C19   C24  C23  C22     0.00   0.0  0
 XUM  CONST_07  C04   C05  C06  C01     0.00   0.0  0
 XUM  CONST_08  C04   C03  C02  C01     0.00   0.0  0
 XUM  CONST_09  C05   C06  C01  C02     0.00   0.0  0
 XUM  CONST_10  C05   C04  C03  C02     0.00   0.0  0
 XUM  CONST_11  C06   C01  C02  C03     0.00   0.0  0
 XUM  CONST_12  C06   C05  C04  C03     0.00   0.0  0
 XUM  CONST_13  O44   C22  C21  C20   180.00   0.0  0
 XUM  CONST_14  C18   C19  C20  C21   180.00   0.0  0
 XUM  CONST_15  O44   C22  C23  C24   180.00   0.0  0
 XUM  CONST_16  S50   C04  C03  C02   180.00   0.0  0
 XUM  CONST_17  S50   C04  C05  C06   180.00   0.0  0
 XUM  CONST_18  C23   C24  C19  C18   180.00   0.0  0
 XUM  CONST_19  H241  C24  C19  C20   180.00   0.0  0
 XUM  CONST_20  H231  C23  C22  C21   180.00   0.0  0
 XUM  CONST_21  H201  C20  C21  C22   180.00   0.0  0
 XUM  CONST_22  H241  C24  C23  C22   180.00   0.0  0
 XUM  CONST_23  H201  C20  C19  C24   180.00   0.0  0
 XUM  CONST_24  H051  C05  C06  C01   180.00   0.0  0
 XUM  CONST_25  H031  C03  C02  C01   180.00   0.0  0
 XUM  CONST_26  H061  C06  C01  C02   180.00   0.0  0
 XUM  CONST_27  H051  C05  C04  C03   180.00   0.0  0
 XUM  CONST_28  H061  C06  C05  C04   180.00   0.0  0
 XUM  CONST_29  H031  C03  C04  C05   180.00   0.0  0
 XUM  CONST_30  H211  C21  C20  C19   180.00   0.0  0
 XUM  CONST_31  H231  C23  C24  C19   180.00   0.0  0
 XUM  CONST_32  H211  C21  C22  C23   180.00   0.0  0
 XUM  CONST_33  H031  C03  C02  O43     0.00   0.0  0
 XUM  CONST_34  H061  C06  C01  O45     0.00   0.0  0
 XUM  Var_01    C12   C13  O41  C15    39.53  30.0  1
 XUM  Var_02    C16   C17  O42  C15    34.76  30.0  1
 XUM  Var_03    O43   C33  O45  C01    12.57  30.0  1
 XUM  Var_04    C33   O43  C02  C01     8.20  30.0  1
 XUM  Var_05    C33   O45  C01  C02    -7.72  30.0  1
 XUM  Var_06    O45   C33  O43  C02   -12.72  30.0  1
 XUM  Var_07    C33   O43  C02  C03  -173.64  30.0  1
 XUM  Var_08    C33   O45  C01  C06   173.82  30.0  1
 XUM  Var_09    O42   C17  C16  C14   -34.66  30.0  1
 XUM  Var_10    H132  C13  O41  C15   161.91  30.0  1
 XUM  Var_11    H131  C13  O41  C15   -78.57  30.0  1
 XUM  Var_12    H171  C17  O42  C15   155.50  30.0  1
 XUM  Var_13    H172  C17  O42  C15   -85.94  30.0  1
 XUM  Var_14    H331  C33  O45  C01   131.58  30.0  1
 XUM  Var_15    H332  C33  O45  C01  -106.56  30.0  1
 XUM  Var_16    H331  C33  O43  C02  -131.63  30.0  1
 XUM  Var_17    H332  C33  O43  C02   106.22  30.0  1
 XUM  Var_18    H171  C17  C16  C14  -151.92  30.0  1
 XUM  Var_19    H172  C17  C16  C14    85.65  30.0  1
 XUM  Var_20    H162  C16  C17  O42    81.60  30.0  1
 XUM  Var_21    H161  C16  C17  O42  -159.05  30.0  1
 XUM  Var_22    C20   C19  C18  C10   111.49  30.0  2
 XUM  Var_23    C24   C19  C18  C10   -65.62  30.0  2
 XUM  Var_24    C28   O44  C22  C21  -161.08  30.0  2
 XUM  Var_25    C23   C22  O44  C28    18.33  30.0  2
 XUM  Var_26    N34   S50  C04  C03    91.68  30.0  2
 XUM  Var_27    O37   S50  C04  C03  -153.19  30.0  2
 XUM  Var_28    O36   S50  C04  C03   -23.57  30.0  2
 XUM  Var_29    N34   S50  C04  C05   -87.08  30.0  2
 XUM  Var_30    O37   S50  C04  C05    28.05  30.0  2
 XUM  Var_31    O36   S50  C04  C05   157.67  30.0  2
 XUM  Var_32    H182  C18  C19  C20    -9.66  30.0  2
 XUM  Var_33    H181  C18  C19  C20  -127.19  30.0  2
 XUM  Var_34    H182  C18  C19  C24   173.23  30.0  2
 XUM  Var_35    H181  C18  C19  C24    55.70  30.0  2
 XUM  Var_36    P49   C28  O44  C22   157.04  30.0  3
 XUM  Var_37    C07   N34  S50  C04   -68.23  30.0  1
 XUM  Var_38    C08   N34  S50  C04    76.45  30.0  1
 XUM  Var_39    N35   C11  O40  C12  -177.98  30.0  1
 XUM  Var_40    O39   C11  O40  C12     1.45  30.0  1
 XUM  Var_41    H281  C28  O44  C22   -80.76  30.0  3
 XUM  Var_42    H282  C28  O44  C22    40.34  30.0  3
 XUM  Var_43    O40   C11  N35  C10  -174.45  30.0  2
 XUM  Var_44    O39   C11  N35  C10     6.14  30.0  2
 XUM  Var_45    N34   C07  C25  C26  -177.33  30.0  2
 XUM  Var_46    C29   O46  P49  C28  -101.76  30.0  3
 XUM  Var_47    C30   O47  P49  C28   -70.25  30.0  3
 XUM  Var_48    C09   C08  N34  C07   -99.75  30.0  3
 XUM  Var_49    O37   S50  N34  C07   176.50  30.0  3
 XUM  Var_50    O36   S50  N34  C07    47.33  30.0  3
 XUM  Var_51    C25   C07  N34  C08    76.48  30.0  2
 XUM  Var_52    O37   S50  N34  C08   -38.82  30.0  3
 XUM  Var_53    O36   S50  N34  C08  -167.99  30.0  3
 XUM  Var_54    S50   N34  C08  C09   115.26  30.0  3
 XUM  Var_55    S50   N34  C07  C25  -137.79  30.0  3
 XUM  Var_56    N34   C07  C25  C27    59.84  30.0  2
 XUM  Var_57    O48   P49  O46  C29    24.47  30.0  2
 XUM  Var_58    O47   P49  O46  C29   148.29  30.0  2
 XUM  Var_59    O46   P49  O47  C30    39.67  30.0  2
 XUM  Var_60    O48   P49  O47  C30   166.20  30.0  2
 XUM  Var_61    P49   O46  C29  C31   178.81  30.0  3
 XUM  Var_62    P49   O47  C30  C32   154.56  30.0  1
 XUM  Var_63    O46   P49  C28  O44    63.95  30.0  3
 XUM  Var_64    O48   P49  C28  O44   -64.27  30.0  3
 XUM  Var_65    O47   P49  C28  O44   172.82  30.0  3
 XUM  Var_66    H071  C07  C25  C26   -54.81  30.0  2
 XUM  Var_67    H072  C07  C25  C26    61.35  30.0  2
 XUM  Var_68    H273  C27  C25  C26   178.30  30.0  3
 XUM  Var_69    H271  C27  C25  C26   -61.24  30.0  3
 XUM  Var_70    H272  C27  C25  C26    58.08  30.0  3
 XUM  Var_71    H262  C26  C25  C07   178.44  30.0  3
 XUM  Var_72    H263  C26  C25  C07   -61.93  30.0  3
 XUM  Var_73    H261  C26  C25  C07    58.40  30.0  3
 XUM  Var_74    H273  C27  C25  C07   -60.41  30.0  3
 XUM  Var_75    H271  C27  C25  C07    60.05  30.0  3
 XUM  Var_76    H272  C27  C25  C07   179.37  30.0  3
 XUM  Var_77    H081  C08  N34  C07   134.96  30.0  3
 XUM  Var_78    H082  C08  N34  C07    19.24  30.0  3
 XUM  Var_79    H071  C07  N34  C08   -46.43  30.0  2
 XUM  Var_80    H072  C07  N34  C08  -163.20  30.0  2
 XUM  Var_81    H262  C26  C25  C27   -58.38  30.0  3
 XUM  Var_82    H263  C26  C25  C27    61.26  30.0  3
 XUM  Var_83    H261  C26  C25  C27  -178.42  30.0  3
 XUM  Var_84    H071  C07  C25  C27  -177.64  30.0  2
 XUM  Var_85    H072  C07  C25  C27   -61.47  30.0  2
 XUM  Var_86    H251  C25  C07  N34   -60.74  30.0  3
 XUM  Var_87    H351  N35  C11  O39   175.13  30.0  2
 XUM  Var_88    H351  N35  C11  O40    -5.46  30.0  2
 XUM  Var_89    H311  C31  C29  O46   179.22  30.0  3
 XUM  Var_90    H312  C31  C29  O46   -61.55  30.0  3
 XUM  Var_91    H313  C31  C29  O46    60.09  30.0  3
 XUM  Var_92    H281  C28  P49  O46   -57.96  30.0  1
 XUM  Var_93    H282  C28  P49  O46  -176.38  30.0  1
 XUM  Var_94    H281  C28  P49  O47    50.91  30.0  1
 XUM  Var_95    H282  C28  P49  O47   -67.51  30.0  1
 XUM  Var_96    H321  C32  C30  O47   178.57  30.0  3
 XUM  Var_97    H323  C32  C30  O47   -62.28  30.0  3
 XUM  Var_98    H322  C32  C30  O47    59.41  30.0  3
 XUM  Var_99    H281  C28  P49  O48   173.82  30.0  1
 XUM  Var_100   H282  C28  P49  O48    55.41  30.0  1
 XUM  Var_101   H291  C29  O46  P49    58.00  30.0  2
 XUM  Var_102   H292  C29  O46  P49   -60.48  30.0  2
 XUM  Var_103   H301  C30  O47  P49   -84.67  30.0  3
 XUM  Var_104   H302  C30  O47  P49    33.49  30.0  3
 XUM  Var_105   H071  C07  N34  S50    99.29  30.0  2
 XUM  Var_106   H072  C07  N34  S50   -17.48  30.0  2
 XUM  Var_107   H081  C08  N34  S50   -10.03  30.0  3
 XUM  Var_108   H082  C08  N34  S50  -125.75  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
 XUM  chir_01  C10  C09  C18  N35  positiv
 XUM  chir_02  C15  O41  O42  C14  negativ
 XUM  chir_03  C09  O38  C08  C10  positiv
 XUM  chir_04  C12  O40  C13  C14  negativ
 XUM  chir_05  C14  C12  C15  C16  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
 XUM  plan-1  C20   0.020
 XUM  plan-1  C21   0.020
 XUM  plan-1  C22   0.020
 XUM  plan-1  C24   0.020
 XUM  plan-1  C18   0.020
 XUM  plan-1  C19   0.020
 XUM  plan-1  C23   0.020
 XUM  plan-1  H201  0.020
 XUM  plan-1  H211  0.020
 XUM  plan-1  H241  0.020
 XUM  plan-1  H231  0.020
 XUM  plan-1  O44   0.020
 XUM  plan-2  C01   0.020
 XUM  plan-2  C02   0.020
 XUM  plan-2  C03   0.020
 XUM  plan-2  C04   0.020
 XUM  plan-2  C05   0.020
 XUM  plan-2  C06   0.020
 XUM  plan-2  O43   0.020
 XUM  plan-2  O45   0.020
 XUM  plan-2  S50   0.020
 XUM  plan-2  H031  0.020
 XUM  plan-2  H051  0.020
 XUM  plan-2  H061  0.020
 XUM  plan-3  C11   0.020
 XUM  plan-3  N35   0.020
 XUM  plan-3  O39   0.020
 XUM  plan-3  O40   0.020

