# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 13:27:41 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (1R,2S,4R,5R,8R,9S,11R)-2-({[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-6-hydroxy-10-methoxy-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]dec-7-yl]oxy}methyl)-9-formyl-5-methyl-13-(1-methylethyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@@H](CCCCCCCC(O)=O)C(=O)O6
#
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
 MOU  MOU  '(1R,2S,4R,5R,8R,9S,11R)-2-({[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-6-hydroxy-10-methoxy-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]dec-7-yl]oxy}methyl)-9-formyl-5-methyl-13-(1-methylethyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid (non-preferred name)'  ligand  101  49  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOU
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
 MOU  C     C  CR5    0   0.432   2.0904  -0.9484  -0.7852
 MOU  O     O  O      0  -0.459   2.8815   0.1800  -1.1282
 MOU  C1    C  CR5    0   0.530   4.0962   0.0727  -0.5894
 MOU  C2    C  CR15   0  -0.126   4.2155  -1.2915   0.0444
 MOU  O3    O  O      0  -0.500   2.9737  -1.8940  -0.2508
 MOU  C4    C  C      0   0.250   0.3302  -6.9354  -3.5315
 MOU  C5    C  C1     0  -0.289   1.0952  -5.9658  -4.0350
 MOU  C6    C  CH1    0  -0.258   0.2017  -5.0172  -4.7894
 MOU  C7    C  CH2    0  -0.433  -0.1959  -5.8846  -6.0235
 MOU  C8    C  CT     0  -0.136  -1.2891  -6.8067  -5.4496
 MOU  C9    C  CT     0  -0.257  -1.1175  -6.5791  -3.8792
 MOU  C10   C  CT     0  -0.043  -1.0536  -5.0238  -3.8663
 MOU  C13   C  CH2    0  -0.424  -2.3362  -4.3310  -4.3675
 MOU  C14   C  CH1    0  -0.227  -2.6812  -6.3112  -5.8571
 MOU  C15   C  CH1    0  -0.221  -2.7907  -4.8018  -5.7290
 MOU  C16   C  CH1    0  -0.217  -4.2091  -4.5028  -6.2376
 MOU  C17   C  CH2    0  -0.434  -4.3908  -5.5614  -7.3650
 MOU  C18   C  CH2    0  -0.442  -3.1855  -6.5256  -7.2820
 MOU  C19   C  CH3    0  -0.680  -5.2947  -4.5928  -5.1717
 MOU  C20   C  CH1    0  -0.317   0.7635  -8.1482  -2.7625
 MOU  C21   C  CH3    0  -0.656   2.1660  -8.6019  -3.1491
 MOU  C22   C  CH3    0  -0.661   0.6834  -7.8814  -1.2546
 MOU  C26   C  CH2    0  -0.137  -0.7511  -4.4347  -2.4858
 MOU  O27   O  O2     0  -0.494  -0.1426  -3.1609  -2.6770
 MOU  C28   C  CH1    0   0.330   0.5058  -2.6567  -1.5848
 MOU  O29   O  O2     0  -0.507  -0.4452  -2.1685  -0.6661
 MOU  C30   C  CH1    0   0.014   0.1205  -1.7125   0.5489
 MOU  C31   C  CH1    0   0.071   1.0503  -0.5276   0.2522
 MOU  C32   C  CH1    0  -0.030   1.4282  -1.5276  -2.0385
 MOU  O33   O  OH1    0  -0.658   0.6635  -0.5595  -2.6967
 MOU  C34   C  CH3    0  -0.690  -1.0114  -1.3410   1.4826
 MOU  O35   O  O2     0  -0.497   1.7309  -0.1130   1.4050
 MOU  C36   C  CH3    0  -0.411   1.4166   1.1897   1.8494
 MOU  O37   O  O      0  -0.409   4.9171   0.9403  -0.6562
 MOU  C38   C  CH2    0  -0.444   5.3687  -2.0965  -0.5321
 MOU  C39   C  CH2    0  -0.421   5.5178  -3.4633   0.1235
 MOU  C40   C  CH2    0  -0.414   6.6327  -4.2885  -0.5070
 MOU  C41   C  CH2    0  -0.411   6.8521  -5.6269   0.1861
 MOU  C42   C  CH2    0  -0.410   7.9411  -6.4689  -0.4672
 MOU  C43   C  CH2    0  -0.403   8.1924  -7.7905   0.2473
 MOU  C44   C  CH2    0  -0.574   9.3262  -8.6004  -0.3649
 MOU  C45   C  C      0   0.405   9.0578  -9.1578  -1.7749
 MOU  O46   O  OC    -1  -0.630  10.0598  -9.3644  -2.4922
 MOU  O47   O  O      0  -0.613   7.8725  -9.3993  -2.0808
 MOU  H441  H  HCH2   0   0.228   9.5444  -9.4588   0.2829
 MOU  H442  H  HCH2   0   0.201  10.2449  -8.0056  -0.3779
 MOU  H431  H  HCH2   0   0.201   7.2769  -8.3874   0.2447
 MOU  H432  H  HCH2   0   0.199   8.4221  -7.5864   1.2986
 MOU  H421  H  HCH2   0   0.210   7.6704  -6.6664  -1.5088
 MOU  H422  H  HCH2   0   0.197   8.8723  -5.8910  -0.4961
 MOU  H411  H  HCH2   0   0.204   7.1104  -5.4505   1.2362
 MOU  H412  H  HCH2   0   0.205   5.9132  -6.1918   0.1962
 MOU  H401  H  HCH2   0   0.210   7.5653  -3.7139  -0.4898
 MOU  H402  H  HCH2   0   0.211   6.4007  -4.4586  -1.5639
 MOU  H391  H  HCH2   0   0.224   4.5784  -4.0192   0.0540
 MOU  H392  H  HCH2   0   0.219   5.7198  -3.3276   1.1912
 MOU  H381  H  HCH2   0   0.239   5.2312  -2.2054  -1.6124
 MOU  H382  H  HCH2   0   0.244   6.2855  -1.5194  -0.3856
 MOU  H2    H  HCR5   0   0.286   4.3455  -1.1724   1.1272
 MOU  H32   H  HCH1   0   0.253   2.2138  -1.9495  -2.6807
 MOU  H33   H  HOH1   0   0.463   1.2537   0.0211  -3.1867
 MOU  H28   H  HCH1   0   0.192   1.1186  -3.4341  -1.0922
 MOU  H261  H  HCH2   0   0.222  -0.0819  -5.0752  -1.9058
 MOU  H262  H  HCH2   0   0.217  -1.6776  -4.3331  -1.9179
 MOU  H131  H  HCH2   0   0.222  -2.1843  -3.2473  -4.3658
 MOU  H132  H  HCH2   0   0.227  -3.1130  -4.5363  -3.6250
 MOU  H15   H  HCH1   0   0.227  -2.1246  -4.3599  -6.4770
 MOU  H16   H  HCH1   0   0.219  -4.2447  -3.4950  -6.6606
 MOU  H191  H  HCH3   0   0.224  -5.1814  -3.8127  -4.4174
 MOU  H192  H  HCH3   0   0.228  -6.2834  -4.4753  -5.6191
 MOU  H193  H  HCH3   0   0.217  -5.2855  -5.5547  -4.6533
 MOU  H171  H  HCH2   0   0.227  -4.4618  -5.0943  -8.3484
 MOU  H172  H  HCH2   0   0.224  -5.3235  -6.1114  -7.2174
 MOU  H181  H  HCH2   0   0.228  -3.4699  -7.5563  -7.5004
 MOU  H182  H  HCH2   0   0.217  -2.4102  -6.2472  -8.0031
 MOU  H14   H  HCH1   0   0.235  -3.4152  -6.7761  -5.1878
 MOU  H71   H  HCH2   0   0.241  -0.5514  -5.3032  -6.8747
 MOU  H72   H  HCH2   0   0.246   0.6705  -6.4430  -6.3759
 MOU  H6    H  HCH1   0   0.221   0.6238  -4.0463  -5.0440
 MOU  H5    H  H      0   0.223   2.1769  -5.9235  -4.0456
 MOU  H20   H  HCH1   0   0.226   0.0658  -8.9575  -2.9905
 MOU  H211  H  HCH3   0   0.210   2.9118  -7.8368  -2.9226
 MOU  H212  H  HCH3   0   0.229   2.2242  -8.8221  -4.2149
 MOU  H213  H  HCH3   0   0.221   2.4481  -9.5011  -2.5983
 MOU  H221  H  HCH3   0   0.234  -0.3096  -7.5492  -0.9532
 MOU  H222  H  HCH3   0   0.210   1.3940  -7.1030  -0.9674
 MOU  H223  H  HCH3   0   0.222   0.9254  -8.7820  -0.6862
 MOU  H30   H  HCH1   0   0.223   0.7137  -2.5160   1.0110
 MOU  H341  H  HCH3   0   0.240  -0.6228  -1.0291   2.4511
 MOU  H342  H  HCH3   0   0.230  -1.6149  -0.5286   1.0746
 MOU  H343  H  HCH3   0   0.248  -1.6613  -2.1999   1.6530
 MOU  H31   H  HCH1   0   0.241   0.4482   0.2830  -0.1785
 MOU  H361  H  HCH3   0   0.239   2.0528   1.4040   2.7067
 MOU  H362  H  HCH3   0   0.216   0.3724   1.2782   2.1633
 MOU  H363  H  HCH3   0   0.217   1.6082   1.9431   1.0795
 MOU  C11   C  C1     0   0.204  -1.1392  -8.2617  -5.7993
 MOU  O12   O  O      0  -0.404  -0.0841  -8.8285  -5.9663
 MOU  H11   H  H      0   0.182  -2.0853  -8.8107  -5.9360
 MOU  C23   C  C      0   0.431  -2.1632  -7.3137  -3.0421
 MOU  O24   O  O      0  -0.593  -2.4235  -8.4830  -3.4027
 MOU  O25   O  OC    -1  -0.578  -2.6473  -6.7233  -2.0583

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
 MOU  C    O3    single  1.400  0.020  1.400
 MOU  C    O     single  1.420  0.020  1.420
 MOU  C    C32   single  1.531  0.020  1.531
 MOU  C    C31   single  1.528  0.020  1.528
 MOU  O    C1    single  1.333  0.020  1.333
 MOU  C1   C2    single  1.509  0.020  1.509
 MOU  C1   O37   double  1.196  0.020  1.196
 MOU  C2   C38   single  1.520  0.020  1.520
 MOU  C2   H2    single  0.970  0.020  1.090
 MOU  C2   O3    single  1.411  0.020  1.411
 MOU  C4   C5    double  1.334  0.020  1.334
 MOU  C4   C20   single  1.500  0.020  1.500
 MOU  C4   C9    single  1.531  0.020  1.531
 MOU  C5   C6    single  1.506  0.020  1.506
 MOU  C5   H5    single  0.930  0.020  1.080
 MOU  C6   C7    single  1.560  0.020  1.560
 MOU  C6   C10   single  1.558  0.020  1.558
 MOU  C6   H6    single  0.970  0.020  1.090
 MOU  C7   C8    single  1.541  0.020  1.541
 MOU  C7   H71   single  0.970  0.020  1.090
 MOU  C7   H72   single  0.970  0.020  1.090
 MOU  C8   C14   single  1.533  0.020  1.533
 MOU  C8   C11   single  1.504  0.020  1.504
 MOU  C8   C9    single  1.596  0.020  1.596
 MOU  C9   C10   single  1.557  0.020  1.557
 MOU  C9   C23   single  1.528  0.020  1.528
 MOU  C10  C26   single  1.531  0.020  1.531
 MOU  C10  C13   single  1.542  0.020  1.542
 MOU  C11  H11   single  0.930  0.020  1.080
 MOU  C11  O12   double  1.209  0.020  1.209
 MOU  C13  H131  single  0.970  0.020  1.090
 MOU  C13  H132  single  0.970  0.020  1.090
 MOU  C13  C15   single  1.511  0.020  1.511
 MOU  C14  C18   single  1.527  0.020  1.527
 MOU  C14  C15   single  1.519  0.020  1.519
 MOU  C14  H14   single  0.970  0.020  1.090
 MOU  C15  H15   single  0.970  0.020  1.090
 MOU  C15  C16   single  1.536  0.020  1.536
 MOU  C16  H16   single  0.970  0.020  1.090
 MOU  C16  C19   single  1.524  0.020  1.524
 MOU  C16  C17   single  1.557  0.020  1.557
 MOU  C17  H171  single  0.970  0.020  1.090
 MOU  C17  H172  single  0.970  0.020  1.090
 MOU  C17  C18   single  1.546  0.020  1.546
 MOU  C18  H181  single  0.970  0.020  1.090
 MOU  C18  H182  single  0.970  0.020  1.090
 MOU  C19  H191  single  0.970  0.020  1.090
 MOU  C19  H192  single  0.970  0.020  1.090
 MOU  C19  H193  single  0.970  0.020  1.090
 MOU  C20  H20   single  0.970  0.020  1.090
 MOU  C20  C21   single  1.524  0.020  1.524
 MOU  C20  C22   single  1.533  0.020  1.533
 MOU  C21  H211  single  0.970  0.020  1.090
 MOU  C21  H212  single  0.970  0.020  1.090
 MOU  C21  H213  single  0.970  0.020  1.090
 MOU  C22  H221  single  0.970  0.020  1.090
 MOU  C22  H222  single  0.970  0.020  1.090
 MOU  C22  H223  single  0.970  0.020  1.090
 MOU  C23  O24   deloc   1.251  0.020  1.251
 MOU  C23  O25   deloc   1.245  0.020  1.245
 MOU  C26  O27   single  1.425  0.020  1.425
 MOU  C26  H261  single  0.970  0.020  1.090
 MOU  C26  H262  single  0.970  0.020  1.090
 MOU  O27  C28   single  1.367  0.020  1.367
 MOU  C28  C32   single  1.527  0.020  1.527
 MOU  C28  H28   single  0.970  0.020  1.090
 MOU  C28  O29   single  1.409  0.020  1.409
 MOU  O29  C30   single  1.416  0.020  1.416
 MOU  C30  H30   single  0.970  0.020  1.090
 MOU  C30  C34   single  1.514  0.020  1.514
 MOU  C30  C31   single  1.535  0.020  1.535
 MOU  C31  H31   single  0.970  0.020  1.090
 MOU  C31  O35   single  1.401  0.020  1.401
 MOU  C32  H32   single  0.970  0.020  1.090
 MOU  C32  O33   single  1.398  0.020  1.398
 MOU  O33  H33   single  0.850  0.020  0.980
 MOU  C34  H341  single  0.970  0.020  1.090
 MOU  C34  H342  single  0.970  0.020  1.090
 MOU  C34  H343  single  0.970  0.020  1.090
 MOU  O35  C36   single  1.412  0.020  1.412
 MOU  C36  H361  single  0.970  0.020  1.090
 MOU  C36  H362  single  0.970  0.020  1.090
 MOU  C36  H363  single  0.970  0.020  1.090
 MOU  C38  C39   single  1.523  0.020  1.523
 MOU  C38  H381  single  0.970  0.020  1.090
 MOU  C38  H382  single  0.970  0.020  1.090
 MOU  C39  C40   single  1.524  0.020  1.524
 MOU  C39  H391  single  0.970  0.020  1.090
 MOU  C39  H392  single  0.970  0.020  1.090
 MOU  C40  C41   single  1.523  0.020  1.523
 MOU  C40  H401  single  0.970  0.020  1.090
 MOU  C40  H402  single  0.970  0.020  1.090
 MOU  C41  C42   single  1.524  0.020  1.524
 MOU  C41  H411  single  0.970  0.020  1.090
 MOU  C41  H412  single  0.970  0.020  1.090
 MOU  C42  C43   single  1.523  0.020  1.523
 MOU  C42  H421  single  0.970  0.020  1.090
 MOU  C42  H422  single  0.970  0.020  1.090
 MOU  C43  C44   single  1.522  0.020  1.522
 MOU  C43  H431  single  0.970  0.020  1.090
 MOU  C43  H432  single  0.970  0.020  1.090
 MOU  C44  C45   single  1.540  0.020  1.540
 MOU  C44  H441  single  0.970  0.020  1.090
 MOU  C44  H442  single  0.970  0.020  1.090
 MOU  C45  O46   deloc   1.249  0.020  1.249
 MOU  C45  O47   deloc   1.248  0.020  1.248

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
 MOU  C32   C    C31   111.43  3.000
 MOU  C31   C    O3    110.88  3.000
 MOU  C32   C    O3    109.26  3.000
 MOU  C31   C    O     108.92  3.000
 MOU  C32   C    O     110.11  3.000
 MOU  O3    C    O     106.11  3.000
 MOU  C1    O    C     110.24  3.000
 MOU  O37   C1   C2    128.67  3.000
 MOU  O37   C1   O     122.98  3.000
 MOU  C2    C1   O     108.33  3.000
 MOU  H2    C2   C38   110.00  3.000
 MOU  H2    C2   O3    110.92  3.000
 MOU  C38   C2   O3    111.23  3.000
 MOU  O3    C2   C1    103.21  3.000
 MOU  H2    C2   C1    109.01  3.000
 MOU  C38   C2   C1    112.30  3.000
 MOU  C2    O3   C     110.28  3.000
 MOU  C20   C4   C9    125.30  3.000
 MOU  C9    C4   C5    106.71  3.000
 MOU  C20   C4   C5    127.99  3.000
 MOU  H5    C5   C6    124.29  3.000
 MOU  H5    C5   C4    127.25  3.000
 MOU  C6    C5   C4    107.86  3.000
 MOU  H6    C6   C10   117.04  3.000
 MOU  H6    C6   C7    114.18  3.000
 MOU  C10   C6   C7    105.13  3.000
 MOU  H6    C6   C5    116.67  3.000
 MOU  C10   C6   C5    100.29  3.000
 MOU  C7    C6   C5    101.38  3.000
 MOU  H72   C7   H71   106.26  3.000
 MOU  H72   C7   C8    112.21  3.000
 MOU  H71   C7   C8    112.24  3.000
 MOU  H72   C7   C6    109.77  3.000
 MOU  H71   C7   C6    113.84  3.000
 MOU  C8    C7   C6    102.64  3.000
 MOU  C14   C8   C11   109.97  3.000
 MOU  C11   C8   C9    110.86  3.000
 MOU  C14   C8   C9    108.25  3.000
 MOU  C9    C8   C7    101.82  3.000
 MOU  C11   C8   C7    114.93  3.000
 MOU  C14   C8   C7    110.60  3.000
 MOU  C23   C9   C10   120.26  3.000
 MOU  C23   C9   C8    113.38  3.000
 MOU  C10   C9   C8     98.92  3.000
 MOU  C23   C9   C4    114.26  3.000
 MOU  C10   C9   C4    101.06  3.000
 MOU  C8    C9   C4    106.98  3.000
 MOU  C26   C10  C13   106.54  3.000
 MOU  C13   C10  C9    114.34  3.000
 MOU  C26   C10  C9    113.58  3.000
 MOU  C13   C10  C6    118.41  3.000
 MOU  C26   C10  C6    111.93  3.000
 MOU  C9    C10  C6     91.85  3.000
 MOU  H132  C13  H131  106.46  3.000
 MOU  H132  C13  C15   109.85  3.000
 MOU  H131  C13  C15   110.60  3.000
 MOU  C15   C13  C10   113.79  3.000
 MOU  H132  C13  C10   106.61  3.000
 MOU  H131  C13  C10   109.21  3.000
 MOU  H14   C14  C18   106.80  3.000
 MOU  H14   C14  C15   108.76  3.000
 MOU  C18   C14  C15   101.22  3.000
 MOU  H14   C14  C8    107.97  3.000
 MOU  C15   C14  C8    111.37  3.000
 MOU  C18   C14  C8    120.18  3.000
 MOU  H15   C15  C16   104.89  3.000
 MOU  C16   C15  C14   103.42  3.000
 MOU  H15   C15  C14   107.44  3.000
 MOU  C16   C15  C13   121.04  3.000
 MOU  H15   C15  C13   107.87  3.000
 MOU  C14   C15  C13   111.35  3.000
 MOU  H16   C16  C19   107.56  3.000
 MOU  C19   C16  C17   112.53  3.000
 MOU  H16   C16  C17   110.04  3.000
 MOU  C17   C16  C15   102.43  3.000
 MOU  C19   C16  C15   114.49  3.000
 MOU  H16   C16  C15   109.72  3.000
 MOU  H172  C17  H171  106.37  3.000
 MOU  H172  C17  C18   110.14  3.000
 MOU  H171  C17  C18   111.48  3.000
 MOU  C18   C17  C16   107.11  3.000
 MOU  H172  C17  C16   110.12  3.000
 MOU  H171  C17  C16   111.67  3.000
 MOU  H182  C18  H181  107.04  3.000
 MOU  H182  C18  C17   110.99  3.000
 MOU  H181  C18  C17   112.03  3.000
 MOU  H182  C18  C14   110.19  3.000
 MOU  H181  C18  C14   113.92  3.000
 MOU  C17   C18  C14   102.71  3.000
 MOU  H193  C19  H192  107.27  3.000
 MOU  H193  C19  H191  107.49  3.000
 MOU  H192  C19  H191  107.48  3.000
 MOU  H193  C19  C16   112.20  3.000
 MOU  H192  C19  C16   110.62  3.000
 MOU  H191  C19  C16   111.55  3.000
 MOU  H20   C20  C22   107.50  3.000
 MOU  C22   C20  C21   110.45  3.000
 MOU  H20   C20  C21   108.31  3.000
 MOU  C22   C20  C4    110.39  3.000
 MOU  C21   C20  C4    112.12  3.000
 MOU  H20   C20  C4    107.90  3.000
 MOU  H213  C21  H212  108.26  3.000
 MOU  H213  C21  H211  107.21  3.000
 MOU  H212  C21  H211  107.93  3.000
 MOU  H213  C21  C20   110.80  3.000
 MOU  H212  C21  C20   110.94  3.000
 MOU  H211  C21  C20   111.55  3.000
 MOU  H223  C22  H222  107.86  3.000
 MOU  H223  C22  H221  108.03  3.000
 MOU  H222  C22  H221  107.63  3.000
 MOU  H223  C22  C20   110.90  3.000
 MOU  H222  C22  C20   110.39  3.000
 MOU  H221  C22  C20   111.87  3.000
 MOU  H262  C26  H261  107.35  3.000
 MOU  H262  C26  O27   110.44  3.000
 MOU  H261  C26  O27   109.49  3.000
 MOU  H262  C26  C10   109.71  3.000
 MOU  H261  C26  C10   111.96  3.000
 MOU  O27   C26  C10   107.90  3.000
 MOU  C28   O27  C26   115.17  3.000
 MOU  H28   C28  C32   108.51  3.000
 MOU  H28   C28  O29   109.10  3.000
 MOU  C32   C28  O29   110.19  3.000
 MOU  O29   C28  O27   109.18  3.000
 MOU  H28   C28  O27   111.07  3.000
 MOU  C32   C28  O27   108.78  3.000
 MOU  C30   O29  C28   113.66  3.000
 MOU  H30   C30  C34   108.86  3.000
 MOU  C34   C30  C31   112.51  3.000
 MOU  H30   C30  C31   108.56  3.000
 MOU  C31   C30  O29   108.95  3.000
 MOU  C34   C30  O29   108.04  3.000
 MOU  H30   C30  O29   109.91  3.000
 MOU  H31   C31  O35   111.76  3.000
 MOU  O35   C31  C30   111.31  3.000
 MOU  H31   C31  C30   108.27  3.000
 MOU  O35   C31  C     108.02  3.000
 MOU  H31   C31  C     108.08  3.000
 MOU  C30   C31  C     109.33  3.000
 MOU  H32   C32  O33   112.44  3.000
 MOU  O33   C32  C28   108.75  3.000
 MOU  H32   C32  C28   108.76  3.000
 MOU  O33   C32  C     111.10  3.000
 MOU  H32   C32  C     108.32  3.000
 MOU  C28   C32  C     107.32  3.000
 MOU  H33   O33  C32   108.79  3.000
 MOU  H343  C34  H342  108.38  3.000
 MOU  H343  C34  H341  107.42  3.000
 MOU  H342  C34  H341  108.46  3.000
 MOU  H343  C34  C30   110.42  3.000
 MOU  H342  C34  C30   111.45  3.000
 MOU  H341  C34  C30   110.60  3.000
 MOU  C36   O35  C31   115.07  3.000
 MOU  H363  C36  H362  108.26  3.000
 MOU  H363  C36  H361  108.43  3.000
 MOU  H362  C36  H361  108.41  3.000
 MOU  H363  C36  O35   112.02  3.000
 MOU  H362  C36  O35   112.18  3.000
 MOU  H361  C36  O35   107.42  3.000
 MOU  H382  C38  H381  106.87  3.000
 MOU  H382  C38  C39   109.51  3.000
 MOU  H381  C38  C39   110.36  3.000
 MOU  H382  C38  C2    107.81  3.000
 MOU  H381  C38  C2    109.38  3.000
 MOU  C39   C38  C2    112.72  3.000
 MOU  H392  C39  H391  106.46  3.000
 MOU  H392  C39  C40   109.61  3.000
 MOU  H391  C39  C40   109.08  3.000
 MOU  H392  C39  C38   109.06  3.000
 MOU  H391  C39  C38   110.16  3.000
 MOU  C40   C39  C38   112.30  3.000
 MOU  H402  C40  H401  106.08  3.000
 MOU  H402  C40  C41   109.46  3.000
 MOU  H401  C40  C41   109.34  3.000
 MOU  H402  C40  C39   109.17  3.000
 MOU  H401  C40  C39   109.41  3.000
 MOU  C41   C40  C39   113.14  3.000
 MOU  H412  C41  H411  106.03  3.000
 MOU  H412  C41  C42   109.36  3.000
 MOU  H411  C41  C42   109.35  3.000
 MOU  H412  C41  C40   109.50  3.000
 MOU  H411  C41  C40   109.18  3.000
 MOU  C42   C41  C40   113.17  3.000
 MOU  H422  C42  H421  106.27  3.000
 MOU  H422  C42  C43   109.24  3.000
 MOU  H421  C42  C43   109.31  3.000
 MOU  H422  C42  C41   109.09  3.000
 MOU  H421  C42  C41   109.33  3.000
 MOU  C43   C42  C41   113.34  3.000
 MOU  H432  C43  H431  106.24  3.000
 MOU  H432  C43  C44   109.21  3.000
 MOU  H431  C43  C44   109.42  3.000
 MOU  H432  C43  C42   108.85  3.000
 MOU  H431  C43  C42   109.55  3.000
 MOU  C44   C43  C42   113.32  3.000
 MOU  H442  C44  H441  105.38  3.000
 MOU  H442  C44  C45   109.40  3.000
 MOU  H441  C44  C45   106.98  3.000
 MOU  H442  C44  C43   109.93  3.000
 MOU  H441  C44  C43   109.09  3.000
 MOU  C45   C44  C43   115.54  3.000
 MOU  O47   C45  O46   126.09  3.000
 MOU  O47   C45  C44   117.40  3.000
 MOU  O46   C45  C44   116.48  3.000
 MOU  H11   C11  O12   119.88  3.000
 MOU  O12   C11  C8    124.93  3.000
 MOU  H11   C11  C8    115.15  3.000
 MOU  O25   C23  O24   126.16  3.000
 MOU  O25   C23  C9    118.10  3.000
 MOU  O24   C23  C9    115.72  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
 MOU  Var_01  C2    C1   O    C       6.67  30.0  1
 MOU  Var_02  C9    C4   C5   C6     -3.68  30.0  2
 MOU  Var_03  C16   C17  C18  C14    20.27  30.0  1
 MOU  Var_04  C21   C20  C4   C5    -28.92  30.0  3
 MOU  Var_05  C40   C39  C38  C2    177.22  30.0  3
 MOU  Var_06  H211  C21  C20  C4     62.26  30.0  3
 MOU  Var_07  H221  C22  C20  C4     55.09  30.0  3
 MOU  Var_08  H261  C26  O27  C28   -41.36  30.0  1
 MOU  Var_09  H361  C36  O35  C31  -176.64  30.0  3
 MOU  Var_10  C41   C40  C39  C38   176.67  30.0  3
 MOU  Var_11  C42   C41  C40  C39   178.43  30.0  3
 MOU  Var_12  C43   C42  C41  C40   178.29  30.0  3
 MOU  Var_13  C44   C43  C42  C41  -177.19  30.0  3
 MOU  Var_14  C45   C44  C43  C42   -67.66  30.0  3
 MOU  Var_15  O46   C45  C44  C43   153.71  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
 MOU  chir_01  C    O    C32  C31  positiv
 MOU  chir_02  C2   O3   C38  C1   negativ
 MOU  chir_03  C6   C5   C7   C10  negativ
 MOU  chir_04  C8   C14  C11  C9   positiv
 MOU  chir_05  C9   C10  C8   C4   negativ
 MOU  chir_06  C10  C13  C9   C6   negativ
 MOU  chir_07  C14  C8   C18  C15  positiv
 MOU  chir_08  C15  C13  C14  C16  negativ
 MOU  chir_09  C16  C15  C19  C17  positiv
 MOU  chir_10  C28  O27  O29  C32  positiv
 MOU  chir_11  C30  O29  C34  C31  positiv
 MOU  chir_12  C31  O35  C    C30  negativ
 MOU  chir_13  C32  O33  C    C28  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
 MOU  plan-1  C44  0.020
 MOU  plan-1  C45  0.020
 MOU  plan-1  O46  0.020
 MOU  plan-1  O47  0.020
 MOU  plan-2  C9   0.020
 MOU  plan-2  C23  0.020
 MOU  plan-2  O24  0.020
 MOU  plan-2  O25  0.020
 MOU  plan-3  O    0.020
 MOU  plan-3  C1   0.020
 MOU  plan-3  C2   0.020
 MOU  plan-3  O37  0.020
 MOU  plan-4  C8   0.020
 MOU  plan-4  C11  0.020
 MOU  plan-4  O12  0.020
 MOU  plan-4  H11  0.020

