# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:07:09 2022
#   Inital geometry file: a 280 line input string
#   Ligand name: methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
#
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
 MRB  MRB  'methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate'  ligand  121  59  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MRB
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
 MRB  C15   C  CH1   0  -0.378  -13.3560   -7.4043  -25.3860
 MRB  C17   C  CR16  0  -0.298  -11.2960   -6.9477  -23.9918
 MRB  C20   C  CR16  0  -0.241  -12.1683   -4.3952  -23.3692
 MRB  C21   C  CR16  0  -0.329  -12.9382   -5.2181  -24.1833
 MRB  C22   C  CH3   0  -0.655  -13.8259   -8.6199  -24.5880
 MRB  C26   C  CH2   0  -0.568  -14.8089   -9.2779  -30.6018
 MRB  C02   C  C     0   0.621  -15.2513   -5.3299  -30.3096
 MRB  C04   C  CH1   0  -0.145  -13.1930   -4.1914  -30.9468
 MRB  C05   C  CT    0  -0.124  -12.6961   -3.3111  -32.1249
 MRB  C06   C  CH3   0  -0.677  -13.3622   -1.9332  -32.1983
 MRB  C07   C  CH3   0  -0.635  -12.9712   -4.0754  -33.4254
 MRB  C08   C  CH3   0  -0.656  -11.1910   -3.1061  -31.9886
 MRB  C09   C  C     0   0.499  -12.8630   -3.7043  -29.5219
 MRB  C11   C  CH1   0  -0.195  -11.0716   -5.2282  -29.0371
 MRB  C12   C  C     0   0.564  -11.5124   -6.5835  -28.4868
 MRB  C14   C  CH1   0  -0.135  -12.5650   -7.7726  -26.6608
 MRB  C16   C  CR6   0   0.152  -12.5115   -6.5009  -24.5106
 MRB  C18   C  CR16  0  -0.238  -10.5246   -6.1302  -23.1797
 MRB  C19   C  CR16  0  -0.270  -10.9570   -4.8470  -22.8669
 MRB  C23   C  C     0   0.548  -13.2212   -8.9223  -27.4256
 MRB  C25   C  CH1   0  -0.154  -14.8913   -9.5574  -29.0980
 MRB  C27   C  C     0   0.590  -13.4062   -9.1658  -31.1416
 MRB  C29   C  CH3   0  -0.425  -11.2862  -10.1880  -31.2128
 MRB  C31   C  CR5   0   0.083  -16.3334   -9.6079  -28.6681
 MRB  C33   C  CR15  0  -0.022  -18.4773  -10.0711  -28.6752
 MRB  C34   C  CR15  0  -0.506  -18.4288   -9.4324  -27.4782
 MRB  C38   C  CT    0  -0.086   -9.6669   -4.8598  -28.4348
 MRB  C39   C  CH3   0  -0.648   -9.2440   -3.4990  -28.9903
 MRB  C40   C  CH3   0  -0.655   -9.7150   -4.7772  -26.9083
 MRB  C41   C  CH3   0  -0.638   -8.5993   -5.8745  -28.8516
 MRB  C42   C  CH1   0  -0.234  -16.7788   -5.2800  -30.2589
 MRB  C43   C  CH2   0  -0.427  -17.4656   -5.0339  -31.5987
 MRB  C44   C  CH2   0  -0.583  -18.9717   -5.2129  -31.4848
 MRB  C46   C  CH3   0  -0.769  -19.3521   -6.2931  -34.0301
 MRB  C48   C  C     0   0.541  -17.4972   -4.5220  -28.0107
 MRB  C49   C  CH1   0  -0.164  -17.4109   -3.3391  -27.0416
 MRB  C50   C  CH1   0  -0.272  -18.5817   -2.3388  -27.1356
 MRB  C51   C  CH3   0  -0.677  -19.9171   -2.9283  -27.5506
 MRB  C52   C  CH2   0  -0.472  -18.0505   -1.2511  -28.0668
 MRB  C53   C  CH2   0  -0.291  -16.5740   -1.1536  -27.7112
 MRB  C55   C  C     0   0.553  -15.0163   -3.0761  -27.1998
 MRB  C56   C  CH2   0  -0.430  -13.8249   -2.2892  -27.7283
 MRB  N03   N  NH1   0  -0.656  -14.6279   -4.4020  -31.0480
 MRB  N10   N  N     0  -0.450  -12.0031   -4.1874  -28.7184
 MRB  N13   N  NH1   0  -0.650  -12.3631   -6.5789  -27.4465
 MRB  N24   N  NH1   0  -0.678  -14.1742   -8.5830  -28.3136
 MRB  N32   N  N     0  -0.392  -17.2878  -10.1633  -29.3394
 MRB  N47   N  NH1   0  -0.627  -17.1063   -4.2628  -29.2793
 MRB  N54   N  NT    0  -0.487  -16.2390   -2.5209  -27.3065
 MRB  N57   N  NH1   0  -0.640  -13.6350   -2.6514  -29.1147
 MRB  O28   O  O2    0  -0.447  -12.6270  -10.1504  -30.7218
 MRB  O30   O  O     0  -0.444  -13.0444   -8.3106  -31.9105
 MRB  O36   O  O     0  -0.478  -12.9131  -10.0753  -27.1708
 MRB  O37   O  O     0  -0.482  -11.0594   -7.6302  -28.9314
 MRB  O58   O  O     0  -0.481  -14.8827   -4.2271  -26.8011
 MRB  O59   O  O     0  -0.460  -17.9188   -5.6028  -27.6435
 MRB  S35   S  S2    0   0.244  -16.8260   -8.9177  -27.1653
 MRB  S45   S  S2    0  -0.027  -19.8652   -4.8819  -33.0243
 MRB  H151  H  HCH1  0   0.266  -14.2440   -6.8460  -25.7011
 MRB  H171  H  HCR6  0   0.252  -10.9390   -7.9457  -24.2195
 MRB  H201  H  HCR6  0   0.251  -12.5178   -3.3986  -23.1309
 MRB  H211  H  HCR6  0   0.259  -13.8790   -4.8545  -24.5753
 MRB  H222  H  HCH3  0   0.242  -14.2902   -8.2870  -23.6601
 MRB  H221  H  HCH3  0   0.237  -14.5696   -9.2038  -25.1290
 MRB  H223  H  HCH3  0   0.232  -12.9987   -9.2818  -24.3313
 MRB  H261  H  HCH2  0   0.280  -15.3450   -8.3643  -30.8517
 MRB  H262  H  HCH2  0   0.295  -15.3079  -10.0936  -31.1317
 MRB  H041  H  HCH1  0   0.287  -12.7141   -5.1643  -31.0715
 MRB  H063  H  HCH3  0   0.238  -13.1112   -1.3082  -31.3413
 MRB  H062  H  HCH3  0   0.248  -13.0076   -1.4145  -33.0900
 MRB  H061  H  HCH3  0   0.232  -14.4510   -1.9773  -32.2802
 MRB  H072  H  HCH3  0   0.232  -12.5188   -5.0685  -33.3999
 MRB  H073  H  HCH3  0   0.231  -14.0369   -4.1981  -33.6228
 MRB  H071  H  HCH3  0   0.236  -12.5440   -3.5346  -34.2710
 MRB  H083  H  HCH3  0   0.243  -10.9379   -2.5477  -31.0876
 MRB  H082  H  HCH3  0   0.234  -10.6500   -4.0543  -31.9642
 MRB  H081  H  HCH3  0   0.242  -10.8164   -2.5392  -32.8423
 MRB  H111  H  HCH1  0   0.239  -10.9131   -5.3760  -30.1132
 MRB  H141  H  HCH1  0   0.268  -11.5932   -8.1747  -26.3575
 MRB  H181  H  HCR6  0   0.252   -9.5832   -6.4957  -22.7898
 MRB  H191  H  HCR6  0   0.252  -10.3548   -4.2075  -22.2345
 MRB  H251  H  HCH1  0   0.298  -14.4508  -10.5340  -28.8882
 MRB  H291  H  HCH3  0   0.247  -10.8207  -11.0470  -30.7385
 MRB  H293  H  HCH3  0   0.236  -11.2655  -10.3181  -32.2946
 MRB  H292  H  HCH3  0   0.242  -10.7412   -9.2852  -30.9448
 MRB  H331  H  HCR5  0   0.270  -19.3711  -10.4894  -29.1159
 MRB  H341  H  HCR5  0   0.304  -19.2363   -9.2369  -26.7907
 MRB  H391  H  HCH3  0   0.226   -8.2851   -3.2077  -28.5576
 MRB  H393  H  HCH3  0   0.227   -9.1187   -3.5388  -30.0733
 MRB  H392  H  HCH3  0   0.228   -9.9672   -2.7169  -28.7606
 MRB  H402  H  HCH3  0   0.224   -8.7487   -4.4422  -26.5261
 MRB  H401  H  HCH3  0   0.227  -10.4701   -4.0684  -26.5663
 MRB  H403  H  HCH3  0   0.230   -9.9253   -5.7427  -26.4450
 MRB  H411  H  HCH3  0   0.219   -7.6155   -5.5041  -28.5565
 MRB  H412  H  HCH3  0   0.229   -8.7322   -6.8489  -28.3850
 MRB  H413  H  HCH3  0   0.219   -8.5841   -6.0175  -29.9342
 MRB  H421  H  HCH1  0   0.292  -17.1041   -6.2418  -29.8599
 MRB  H432  H  HCH2  0   0.264  -17.0565   -5.7360  -32.3289
 MRB  H431  H  HCH2  0   0.243  -17.2554   -4.0268  -31.9698
 MRB  H441  H  HCH2  0   0.289  -19.3852   -4.5126  -30.7565
 MRB  H442  H  HCH2  0   0.270  -19.2166   -6.2200  -31.1387
 MRB  H462  H  HCH3  0   0.275  -19.9079   -6.2433  -34.9647
 MRB  H463  H  HCH3  0   0.262  -18.2889   -6.2657  -34.2611
 MRB  H461  H  HCH3  0   0.261  -19.5917   -7.2322  -33.5329
 MRB  H491  H  HCH1  0   0.288  -17.3702   -3.7789  -26.0434
 MRB  H501  H  HCH1  0   0.263  -18.6909   -1.9051  -26.1372
 MRB  H511  H  HCH3  0   0.239  -20.2315   -3.7283  -26.8800
 MRB  H513  H  HCH3  0   0.244  -20.6874   -2.1575  -27.5275
 MRB  H512  H  HCH3  0   0.232  -19.8842   -3.3281  -28.5658
 MRB  H522  H  HCH2  0   0.268  -18.5660   -0.3013  -27.9314
 MRB  H521  H  HCH2  0   0.240  -18.1786   -1.5438  -29.1128
 MRB  H532  H  HCH2  0   0.266  -15.9716   -0.8214  -28.5560
 MRB  H531  H  HCH2  0   0.260  -16.4090   -0.4587  -26.8844
 MRB  H561  H  HCH2  0   0.286  -12.9387   -2.5641  -27.1622
 MRB  H562  H  HCH2  0   0.282  -13.9525   -1.2103  -27.6470
 MRB  H031  H  HNH1  0   0.418  -15.1770   -3.7605  -31.5991
 MRB  H131  H  HNH1  0   0.408  -12.7462   -5.6957  -27.1367
 MRB  H241  H  HNH1  0   0.439  -14.3241   -7.6050  -28.5467
 MRB  H471  H  HNH1  0   0.408  -16.7738   -3.3349  -29.4922
 MRB  H571  H  HNH1  0   0.405  -14.3601   -2.3444  -29.7422
 MRB  O01   O  O     0  -0.482  -14.6241   -6.1232  -29.6243

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
 MRB  C46  S45   single    1.807  0.020  1.807
 MRB  C07  C05   single    1.533  0.020  1.533
 MRB  S45  C44   single    1.811  0.020  1.811
 MRB  C06  C05   single    1.532  0.020  1.532
 MRB  C05  C08   single    1.525  0.020  1.525
 MRB  C05  C04   single    1.552  0.020  1.552
 MRB  C43  C44   single    1.521  0.020  1.521
 MRB  C43  C42   single    1.526  0.020  1.526
 MRB  C29  O28   single    1.428  0.020  1.428
 MRB  C04  N03   single    1.454  0.020  1.454
 MRB  C04  C09   single    1.542  0.020  1.542
 MRB  N03  C02   single    1.340  0.020  1.340
 MRB  C02  C42   single    1.529  0.020  1.529
 MRB  C02  O01   double    1.222  0.020  1.222
 MRB  C42  N47   single    1.450  0.020  1.450
 MRB  O28  C27   single    1.324  0.020  1.324
 MRB  O30  C27   double    1.206  0.020  1.206
 MRB  C27  C26   single    1.507  0.020  1.507
 MRB  C26  C25   single    1.532  0.020  1.532
 MRB  C09  N57   single    1.368  0.020  1.368
 MRB  C09  N10   double    1.272  0.020  1.272
 MRB  N47  C48   single    1.353  0.020  1.353
 MRB  N57  C56   single    1.445  0.020  1.445
 MRB  N32  C33   aromatic  1.365  0.020  1.365
 MRB  N32  C31   aromatic  1.292  0.020  1.292
 MRB  C11  N10   single    1.433  0.020  1.433
 MRB  C11  C38   single    1.572  0.020  1.572
 MRB  C11  C12   single    1.528  0.020  1.528
 MRB  C39  C38   single    1.529  0.020  1.529
 MRB  C41  C38   single    1.531  0.020  1.531
 MRB  O37  C12   double    1.224  0.020  1.224
 MRB  C25  C31   single    1.506  0.020  1.506
 MRB  C25  N24   single    1.442  0.020  1.442
 MRB  C33  C34   aromatic  1.358  0.020  1.358
 MRB  C38  C40   single    1.530  0.020  1.530
 MRB  C12  N13   single    1.344  0.020  1.344
 MRB  C31  S35   aromatic  1.725  0.020  1.725
 MRB  C48  O59   double    1.217  0.020  1.217
 MRB  C48  C49   single    1.532  0.020  1.532
 MRB  C52  C53   single    1.522  0.020  1.522
 MRB  C52  C50   single    1.527  0.020  1.527
 MRB  N24  C23   single    1.346  0.020  1.346
 MRB  C53  N54   single    1.465  0.020  1.465
 MRB  C56  C55   single    1.523  0.020  1.523
 MRB  C51  C50   single    1.518  0.020  1.518
 MRB  N54  C55   single    1.347  0.020  1.347
 MRB  N54  C49   single    1.454  0.020  1.454
 MRB  C55  O58   double    1.225  0.020  1.225
 MRB  N13  C14   single    1.443  0.020  1.443
 MRB  C50  C49   single    1.543  0.020  1.543
 MRB  C34  S35   aromatic  1.712  0.020  1.712
 MRB  C23  O36   double    1.220  0.020  1.220
 MRB  C23  C14   single    1.529  0.020  1.529
 MRB  C14  C15   single    1.545  0.020  1.545
 MRB  C15  C16   single    1.515  0.020  1.515
 MRB  C15  C22   single    1.528  0.020  1.528
 MRB  C16  C21   aromatic  1.391  0.020  1.391
 MRB  C16  C17   aromatic  1.395  0.020  1.395
 MRB  C21  C20   aromatic  1.390  0.020  1.390
 MRB  C17  C18   aromatic  1.387  0.020  1.387
 MRB  C20  C19   aromatic  1.387  0.020  1.387
 MRB  C18  C19   aromatic  1.390  0.020  1.390
 MRB  C15  H151  single    0.970  0.020  1.090
 MRB  C17  H171  single    0.930  0.020  1.080
 MRB  C20  H201  single    0.930  0.020  1.080
 MRB  C21  H211  single    0.930  0.020  1.080
 MRB  C22  H222  single    0.970  0.020  1.090
 MRB  C22  H221  single    0.970  0.020  1.090
 MRB  C22  H223  single    0.970  0.020  1.090
 MRB  C26  H261  single    0.970  0.020  1.090
 MRB  C26  H262  single    0.970  0.020  1.090
 MRB  C04  H041  single    0.970  0.020  1.090
 MRB  C06  H063  single    0.970  0.020  1.090
 MRB  C06  H062  single    0.970  0.020  1.090
 MRB  C06  H061  single    0.970  0.020  1.090
 MRB  C07  H072  single    0.970  0.020  1.090
 MRB  C07  H073  single    0.970  0.020  1.090
 MRB  C07  H071  single    0.970  0.020  1.090
 MRB  C08  H083  single    0.970  0.020  1.090
 MRB  C08  H082  single    0.970  0.020  1.090
 MRB  C08  H081  single    0.970  0.020  1.090
 MRB  C11  H111  single    0.970  0.020  1.090
 MRB  C14  H141  single    0.970  0.020  1.090
 MRB  C18  H181  single    0.930  0.020  1.080
 MRB  C19  H191  single    0.930  0.020  1.080
 MRB  C25  H251  single    0.970  0.020  1.090
 MRB  C29  H291  single    0.970  0.020  1.090
 MRB  C29  H293  single    0.970  0.020  1.090
 MRB  C29  H292  single    0.970  0.020  1.090
 MRB  C33  H331  single    0.930  0.020  1.080
 MRB  C34  H341  single    0.930  0.020  1.080
 MRB  C39  H391  single    0.970  0.020  1.090
 MRB  C39  H393  single    0.970  0.020  1.090
 MRB  C39  H392  single    0.970  0.020  1.090
 MRB  C40  H402  single    0.970  0.020  1.090
 MRB  C40  H401  single    0.970  0.020  1.090
 MRB  C40  H403  single    0.970  0.020  1.090
 MRB  C41  H411  single    0.970  0.020  1.090
 MRB  C41  H412  single    0.970  0.020  1.090
 MRB  C41  H413  single    0.970  0.020  1.090
 MRB  C42  H421  single    0.970  0.020  1.090
 MRB  C43  H432  single    0.970  0.020  1.090
 MRB  C43  H431  single    0.970  0.020  1.090
 MRB  C44  H441  single    0.970  0.020  1.090
 MRB  C44  H442  single    0.970  0.020  1.090
 MRB  C46  H462  single    0.970  0.020  1.090
 MRB  C46  H463  single    0.970  0.020  1.090
 MRB  C46  H461  single    0.970  0.020  1.090
 MRB  C49  H491  single    0.970  0.020  1.090
 MRB  C50  H501  single    0.970  0.020  1.090
 MRB  C51  H511  single    0.970  0.020  1.090
 MRB  C51  H513  single    0.970  0.020  1.090
 MRB  C51  H512  single    0.970  0.020  1.090
 MRB  C52  H522  single    0.970  0.020  1.090
 MRB  C52  H521  single    0.970  0.020  1.090
 MRB  C53  H532  single    0.970  0.020  1.090
 MRB  C53  H531  single    0.970  0.020  1.090
 MRB  C56  H561  single    0.970  0.020  1.090
 MRB  C56  H562  single    0.970  0.020  1.090
 MRB  N03  H031  single    0.860  0.020  1.020
 MRB  N13  H131  single    0.860  0.020  1.020
 MRB  N24  H241  single    0.860  0.020  1.020
 MRB  N47  H471  single    0.860  0.020  1.020
 MRB  N57  H571  single    0.890  0.020  1.040

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
 MRB  H151  C15  C16   108.31  3.000
 MRB  H151  C15  C14   107.41  3.000
 MRB  C16   C15  C14   109.49  3.000
 MRB  H151  C15  C22   107.84  3.000
 MRB  C16   C15  C22   110.12  3.000
 MRB  C14   C15  C22   113.50  3.000
 MRB  H171  C17  C18   118.85  3.000
 MRB  H171  C17  C16   120.24  3.000
 MRB  C18   C17  C16   120.91  3.000
 MRB  H201  C20  C19   120.13  3.000
 MRB  H201  C20  C21   119.67  3.000
 MRB  C19   C20  C21   120.20  3.000
 MRB  H211  C21  C16   119.43  3.000
 MRB  H211  C21  C20   119.65  3.000
 MRB  C16   C21  C20   120.92  3.000
 MRB  H223  C22  H221  108.03  3.000
 MRB  H223  C22  H222  107.96  3.000
 MRB  H221  C22  H222  107.20  3.000
 MRB  H223  C22  C15   111.88  3.000
 MRB  H221  C22  C15   112.14  3.000
 MRB  H222  C22  C15   109.43  3.000
 MRB  H262  C26  H261  106.87  3.000
 MRB  H262  C26  C27   107.86  3.000
 MRB  H261  C26  C27   108.29  3.000
 MRB  H262  C26  C25   108.37  3.000
 MRB  H261  C26  C25   110.62  3.000
 MRB  C27   C26  C25   114.53  3.000
 MRB  O01   C02  N03   121.34  3.000
 MRB  O01   C02  C42   121.03  3.000
 MRB  N03   C02  C42   117.42  3.000
 MRB  H041  C04  N03   107.22  3.000
 MRB  H041  C04  C09   107.05  3.000
 MRB  N03   C04  C09   108.74  3.000
 MRB  H041  C04  C05   106.16  3.000
 MRB  C09   C04  C05   116.98  3.000
 MRB  N03   C04  C05   110.20  3.000
 MRB  C08   C05  C07   108.66  3.000
 MRB  C08   C05  C06   108.21  3.000
 MRB  C07   C05  C06   109.24  3.000
 MRB  C08   C05  C04   108.92  3.000
 MRB  C06   C05  C04   114.03  3.000
 MRB  C07   C05  C04   107.67  3.000
 MRB  H061  C06  H062  106.37  3.000
 MRB  H061  C06  H063  108.15  3.000
 MRB  H062  C06  H063  107.17  3.000
 MRB  H061  C06  C05   113.61  3.000
 MRB  H062  C06  C05   109.00  3.000
 MRB  H063  C06  C05   112.20  3.000
 MRB  H071  C07  H073  107.35  3.000
 MRB  H071  C07  H072  107.86  3.000
 MRB  H073  C07  H072  107.87  3.000
 MRB  H071  C07  C05   109.88  3.000
 MRB  H073  C07  C05   112.64  3.000
 MRB  H072  C07  C05   111.05  3.000
 MRB  H081  C08  H082  107.37  3.000
 MRB  H081  C08  H083  107.51  3.000
 MRB  H082  C08  H083  108.15  3.000
 MRB  H081  C08  C05   109.80  3.000
 MRB  H082  C08  C05   111.98  3.000
 MRB  H083  C08  C05   111.84  3.000
 MRB  N57   C09  N10   119.07  3.000
 MRB  N10   C09  C04   127.48  3.000
 MRB  N57   C09  C04   113.43  3.000
 MRB  H111  C11  N10   114.19  3.000
 MRB  H111  C11  C38   106.15  3.000
 MRB  N10   C11  C38   109.00  3.000
 MRB  H111  C11  C12   105.98  3.000
 MRB  C38   C11  C12   109.13  3.000
 MRB  N10   C11  C12   112.13  3.000
 MRB  O37   C12  N13   121.22  3.000
 MRB  N13   C12  C11   117.29  3.000
 MRB  O37   C12  C11   121.40  3.000
 MRB  H141  C14  N13   109.29  3.000
 MRB  H141  C14  C23   104.09  3.000
 MRB  N13   C14  C23   114.19  3.000
 MRB  H141  C14  C15   108.27  3.000
 MRB  C23   C14  C15   111.86  3.000
 MRB  N13   C14  C15   108.88  3.000
 MRB  C21   C16  C17   118.37  3.000
 MRB  C17   C16  C15   120.63  3.000
 MRB  C21   C16  C15   120.99  3.000
 MRB  H181  C18  C19   120.09  3.000
 MRB  H181  C18  C17   119.71  3.000
 MRB  C19   C18  C17   120.20  3.000
 MRB  H191  C19  C18   120.26  3.000
 MRB  H191  C19  C20   120.34  3.000
 MRB  C18   C19  C20   119.40  3.000
 MRB  O36   C23  N24   123.69  3.000
 MRB  O36   C23  C14   119.85  3.000
 MRB  N24   C23  C14   116.38  3.000
 MRB  H251  C25  N24   107.42  3.000
 MRB  H251  C25  C31   107.55  3.000
 MRB  N24   C25  C31   110.10  3.000
 MRB  H251  C25  C26   109.29  3.000
 MRB  N24   C25  C26   112.58  3.000
 MRB  C31   C25  C26   109.75  3.000
 MRB  O30   C27  O28   123.58  3.000
 MRB  O30   C27  C26   124.09  3.000
 MRB  O28   C27  C26   112.26  3.000
 MRB  H292  C29  H293  109.52  3.000
 MRB  H292  C29  H291  109.52  3.000
 MRB  H293  C29  H291  109.33  3.000
 MRB  H292  C29  O28   111.33  3.000
 MRB  H293  C29  O28   111.23  3.000
 MRB  H291  C29  O28   105.84  3.000
 MRB  S35   C31  N32   114.42  3.000
 MRB  S35   C31  C25   120.58  3.000
 MRB  N32   C31  C25   124.99  3.000
 MRB  H331  C33  N32   119.73  3.000
 MRB  H331  C33  C34   124.83  3.000
 MRB  N32   C33  C34   115.44  3.000
 MRB  H341  C34  S35   122.00  3.000
 MRB  H341  C34  C33   128.36  3.000
 MRB  S35   C34  C33   109.63  3.000
 MRB  C41   C38  C40   109.24  3.000
 MRB  C40   C38  C39   108.85  3.000
 MRB  C41   C38  C39   107.34  3.000
 MRB  C40   C38  C11   111.52  3.000
 MRB  C41   C38  C11   111.32  3.000
 MRB  C39   C38  C11   108.45  3.000
 MRB  H392  C39  H393  108.16  3.000
 MRB  H392  C39  H391  107.93  3.000
 MRB  H393  C39  H391  107.60  3.000
 MRB  H392  C39  C38   112.24  3.000
 MRB  H393  C39  C38   111.09  3.000
 MRB  H391  C39  C38   109.66  3.000
 MRB  H403  C40  H401  107.96  3.000
 MRB  H403  C40  H402  107.06  3.000
 MRB  H401  C40  H402  107.68  3.000
 MRB  H403  C40  C38   112.46  3.000
 MRB  H401  C40  C38   111.70  3.000
 MRB  H402  C40  C38   109.77  3.000
 MRB  H413  C41  H412  108.03  3.000
 MRB  H413  C41  H411  107.45  3.000
 MRB  H412  C41  H411  107.33  3.000
 MRB  H413  C41  C38   111.50  3.000
 MRB  H412  C41  C38   113.05  3.000
 MRB  H411  C41  C38   109.26  3.000
 MRB  H421  C42  N47   107.71  3.000
 MRB  H421  C42  C43   109.22  3.000
 MRB  N47   C42  C43   112.25  3.000
 MRB  H421  C42  C02   106.33  3.000
 MRB  N47   C42  C02   105.72  3.000
 MRB  C43   C42  C02   115.20  3.000
 MRB  H431  C43  H432  107.04  3.000
 MRB  H431  C43  C44   108.91  3.000
 MRB  H432  C43  C44   110.19  3.000
 MRB  H431  C43  C42   111.10  3.000
 MRB  H432  C43  C42   108.35  3.000
 MRB  C44   C43  C42   111.16  3.000
 MRB  H442  C44  H441  107.16  3.000
 MRB  H442  C44  S45   109.10  3.000
 MRB  H441  C44  S45   105.25  3.000
 MRB  H442  C44  C43   110.73  3.000
 MRB  H441  C44  C43   110.46  3.000
 MRB  S45   C44  C43   113.80  3.000
 MRB  H461  C46  H463  109.47  3.000
 MRB  H461  C46  H462  108.61  3.000
 MRB  H463  C46  H462  108.38  3.000
 MRB  H461  C46  S45   110.91  3.000
 MRB  H463  C46  S45   112.08  3.000
 MRB  H462  C46  S45   107.29  3.000
 MRB  O59   C48  N47   123.60  3.000
 MRB  O59   C48  C49   120.97  3.000
 MRB  N47   C48  C49   115.42  3.000
 MRB  H491  C49  N54   111.31  3.000
 MRB  H491  C49  C50   110.20  3.000
 MRB  N54   C49  C50   103.64  3.000
 MRB  H491  C49  C48   105.64  3.000
 MRB  C50   C49  C48   114.80  3.000
 MRB  N54   C49  C48   111.40  3.000
 MRB  H501  C50  C52   107.99  3.000
 MRB  H501  C50  C51   108.40  3.000
 MRB  C52   C50  C51   114.58  3.000
 MRB  H501  C50  C49   106.09  3.000
 MRB  C51   C50  C49   115.63  3.000
 MRB  C52   C50  C49   103.59  3.000
 MRB  H512  C51  H513  107.46  3.000
 MRB  H512  C51  H511  108.18  3.000
 MRB  H513  C51  H511  107.58  3.000
 MRB  H512  C51  C50   111.72  3.000
 MRB  H513  C51  C50   109.96  3.000
 MRB  H511  C51  C50   111.76  3.000
 MRB  H521  C52  H522  107.27  3.000
 MRB  H521  C52  C53   110.75  3.000
 MRB  H522  C52  C53   111.98  3.000
 MRB  H521  C52  C50   110.60  3.000
 MRB  H522  C52  C50   112.37  3.000
 MRB  C53   C52  C50   103.93  3.000
 MRB  H531  C53  H532  108.02  3.000
 MRB  H531  C53  N54   110.49  3.000
 MRB  H532  C53  N54   111.87  3.000
 MRB  H531  C53  C52   111.35  3.000
 MRB  H532  C53  C52   112.01  3.000
 MRB  N54   C53  C52   103.10  3.000
 MRB  O58   C55  N54   120.79  3.000
 MRB  O58   C55  C56   120.87  3.000
 MRB  N54   C55  C56   118.02  3.000
 MRB  H562  C56  H561  107.88  3.000
 MRB  H562  C56  N57   109.58  3.000
 MRB  H561  C56  N57   109.21  3.000
 MRB  H562  C56  C55   113.22  3.000
 MRB  H561  C56  C55   109.06  3.000
 MRB  N57   C56  C55   107.84  3.000
 MRB  H031  N03  C04   118.90  3.000
 MRB  H031  N03  C02   119.24  3.000
 MRB  C04   N03  C02   121.42  3.000
 MRB  C11   N10  C09   125.09  3.000
 MRB  H131  N13  C14   120.17  3.000
 MRB  H131  N13  C12   118.68  3.000
 MRB  C14   N13  C12   120.48  3.000
 MRB  H241  N24  C25   116.88  3.000
 MRB  H241  N24  C23   119.88  3.000
 MRB  C25   N24  C23   122.72  3.000
 MRB  C33   N32  C31   111.20  3.000
 MRB  H471  N47  C48   118.01  3.000
 MRB  H471  N47  C42   115.37  3.000
 MRB  C48   N47  C42   124.38  3.000
 MRB  C55   N54  C53   127.89  3.000
 MRB  C55   N54  C49   119.03  3.000
 MRB  C53   N54  C49   113.04  3.000
 MRB  H571  N57  C56   115.26  3.000
 MRB  H571  N57  C09   117.10  3.000
 MRB  C56   N57  C09   123.55  3.000
 MRB  C29   O28  C27   117.58  3.000
 MRB  C34   S35  C31    89.31  3.000
 MRB  C46   S45  C44   100.97  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
 MRB  CONST_01  C20   C21  C16  C17     0.00   0.0  0
 MRB  CONST_02  C20   C19  C18  C17     0.00   0.0  0
 MRB  CONST_03  C18   C17  C16  C21     0.00   0.0  0
 MRB  CONST_04  C18   C19  C20  C21     0.00   0.0  0
 MRB  CONST_05  C19   C20  C21  C16     0.00   0.0  0
 MRB  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 MRB  CONST_07  C34   C33  N32  C31     0.00   0.0  0
 MRB  CONST_08  C33   C34  S35  C31     0.00   0.0  0
 MRB  CONST_09  S35   C31  N32  C33     0.00   0.0  0
 MRB  CONST_10  N32   C31  S35  C34     0.00   0.0  0
 MRB  CONST_11  S35   C34  C33  N32     0.00   0.0  0
 MRB  CONST_12  C42   C02  N03  C04   180.00   0.0  0
 MRB  CONST_14  C56   C55  N54  C49   180.00   0.0  0
 MRB  CONST_15  C56   C55  N54  C53     0.00   0.0  0
 MRB  CONST_17  C20   C21  C16  C15   180.00   0.0  0
 MRB  CONST_18  C18   C17  C16  C15   180.00   0.0  0
 MRB  CONST_19  C33   N32  C31  C25   180.00   0.0  0
 MRB  CONST_20  C34   S35  C31  C25   180.00   0.0  0
 MRB  CONST_21  O01   C02  N03  C04     0.00   0.0  0
 MRB  CONST_23  O58   C55  N54  C49     0.00   0.0  0
 MRB  CONST_24  O58   C55  N54  C53   180.00   0.0  0
 MRB  CONST_26  H211  C21  C16  C17   180.00   0.0  0
 MRB  CONST_27  H191  C19  C18  C17   180.00   0.0  0
 MRB  CONST_28  H181  C18  C19  C20   180.00   0.0  0
 MRB  CONST_29  H171  C17  C16  C21   180.00   0.0  0
 MRB  CONST_30  H201  C20  C21  C16   180.00   0.0  0
 MRB  CONST_31  H331  C33  N32  C31   180.00   0.0  0
 MRB  CONST_32  H341  C34  S35  C31   180.00   0.0  0
 MRB  CONST_33  H031  N03  C02  C42     0.00   0.0  0
 MRB  CONST_34  H471  N47  C48  C49     0.00   0.0  0
 MRB  CONST_35  H571  N57  C09  C04     0.00   0.0  0
 MRB  CONST_36  C11   N10  C09  C04     0.00   0.0  0
 MRB  CONST_37  N57   C09  N10  C11   180.00   0.0  0
 MRB  CONST_39  O37   C12  N13  C14     0.00   0.0  0
 MRB  CONST_40  C25   N24  C23  C14   180.00   0.0  0
 MRB  CONST_41  O36   C23  N24  C25     0.00   0.0  0
 MRB  CONST_42  H131  N13  C12  C11     0.00   0.0  0
 MRB  CONST_43  H241  N24  C23  C14     0.00   0.0  0
 MRB  Var_01    C55   C56  N57  C09   -88.40  30.0  1
 MRB  Var_02    C52   C53  N54  C49   -15.33  30.0  3
 MRB  Var_03    N54   C53  C52  C50    31.24  30.0  1
 MRB  Var_04    N57   C56  C55  N54   -90.18  30.0  1
 MRB  Var_05    S45   C44  C43  C42   178.03  30.0  3
 MRB  Var_06    H072  C07  C05  C04   -55.00  30.0  3
 MRB  Var_07    H063  C06  C05  C04    65.43  30.0  3
 MRB  Var_08    H083  C08  C05  C04   -64.13  30.0  3
 MRB  Var_09    O28   C27  C26  C25    47.14  30.0  1
 MRB  Var_10    H391  C39  C38  C11   178.07  30.0  3
 MRB  Var_11    H411  C41  C38  C11   170.83  30.0  3
 MRB  Var_12    H402  C40  C38  C11  -175.47  30.0  3
 MRB  Var_13    H291  C29  O28  C27   178.94  30.0  3
 MRB  Var_14    H462  C46  S45  C44   175.04  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
 MRB  chir_01  C15  C14  C16  C22  positiv
 MRB  chir_02  C04  C05  N03  C09  positiv
 MRB  chir_03  C11  N10  C38  C12  negativ
 MRB  chir_04  C14  N13  C23  C15  positiv
 MRB  chir_05  C25  N24  C31  C26  negativ
 MRB  chir_06  C42  C43  C02  N47  negativ
 MRB  chir_07  C49  N54  C48  C50  positiv
 MRB  chir_08  C50  C49  C51  C52  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
 MRB  plan-1  C04   0.020
 MRB  plan-1  C09   0.020
 MRB  plan-1  C11   0.020
 MRB  plan-1  C56   0.020
 MRB  plan-1  N10   0.020
 MRB  plan-1  N57   0.020
 MRB  plan-1  H571  0.020
 MRB  plan-2  C26   0.020
 MRB  plan-2  C27   0.020
 MRB  plan-2  O28   0.020
 MRB  plan-2  O30   0.020
 MRB  plan-3  C25   0.020
 MRB  plan-3  C31   0.020
 MRB  plan-3  C33   0.020
 MRB  plan-3  C34   0.020
 MRB  plan-3  N32   0.020
 MRB  plan-3  S35   0.020
 MRB  plan-3  H331  0.020
 MRB  plan-3  H341  0.020
 MRB  plan-4  C15   0.020
 MRB  plan-4  C17   0.020
 MRB  plan-4  C20   0.020
 MRB  plan-4  C21   0.020
 MRB  plan-4  C16   0.020
 MRB  plan-4  C18   0.020
 MRB  plan-4  C19   0.020
 MRB  plan-4  H171  0.020
 MRB  plan-4  H201  0.020
 MRB  plan-4  H211  0.020
 MRB  plan-4  H181  0.020
 MRB  plan-4  H191  0.020
 MRB  plan-5  C11   0.020
 MRB  plan-5  C12   0.020
 MRB  plan-5  C14   0.020
 MRB  plan-5  N13   0.020
 MRB  plan-5  O37   0.020
 MRB  plan-5  H131  0.020
 MRB  plan-6  C14   0.020
 MRB  plan-6  C23   0.020
 MRB  plan-6  C25   0.020
 MRB  plan-6  N24   0.020
 MRB  plan-6  O36   0.020
 MRB  plan-6  H241  0.020
 MRB  plan-7  C42   0.020
 MRB  plan-7  C48   0.020
 MRB  plan-7  C49   0.020
 MRB  plan-7  N47   0.020
 MRB  plan-7  O59   0.020
 MRB  plan-7  H471  0.020
 MRB  plan-8  C49   0.020
 MRB  plan-8  C53   0.020
 MRB  plan-8  C55   0.020
 MRB  plan-8  C56   0.020
 MRB  plan-8  N54   0.020
 MRB  plan-8  O58   0.020
 MRB  plan-9  C02   0.020
 MRB  plan-9  C04   0.020
 MRB  plan-9  C42   0.020
 MRB  plan-9  N03   0.020
 MRB  plan-9  H031  0.020
 MRB  plan-9  O01   0.020

