# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:20:33 2022
#   Inital geometry file: a 257 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis{(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl}hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)NCc3ccccn3)C(=O)NCc4ccccn4
#
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
 MS3  MS3  '(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis{(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl}hexanediamide (non-preferred name)'  ligand  108  56  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MS3
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
 MS3  C01   C  CR6   0   0.083    0.4328  -4.6092  -2.5828
 MS3  C02   C  CR16  0  -0.310    0.6597  -5.3289  -3.7497
 MS3  C03   C  CR16  0  -0.242   -0.3983  -5.9016  -4.4476
 MS3  C04   C  CR16  0  -0.263   -1.6972  -5.7511  -3.9845
 MS3  C05   C  CR16  0  -0.248   -1.9334  -5.0309  -2.8181
 MS3  C06   C  CR16  0  -0.300   -0.8761  -4.4655  -2.1228
 MS3  C07   C  CR6   0   0.089   -0.1583   3.6633  -1.7308
 MS3  C08   C  CR16  0  -0.310   -0.5853   4.6397  -2.6221
 MS3  C09   C  CR16  0  -0.240    0.3243   5.5216  -3.1954
 MS3  C10   C  CR16  0  -0.265    1.6731   5.4258  -2.8865
 MS3  C11   C  CR16  0  -0.239    2.1087   4.4470  -1.9993
 MS3  C12   C  CR16  0  -0.292    1.1993   3.5730  -1.4254
 MS3  O14   O  O2    0  -0.485   -0.7061   1.3950  -1.3552
 MS3  C15   C  CH1   0  -0.066   -1.1402   0.4380  -0.4404
 MS3  C16   C  CH1   0  -0.015   -0.3162  -0.8378  -0.6805
 MS3  C17   C  CH1   0  -0.042    1.1899  -0.5518  -0.6464
 MS3  C18   C  CH1   0  -0.050    2.0196  -1.8368  -0.8826
 MS3  C19   C  C     0   0.524    3.4764  -1.5184  -1.2707
 MS3  O20   O  O     0  -0.480    3.9745  -1.9992  -2.2750
 MS3  N21   N  NH1   0  -0.633    4.1277  -0.7053  -0.4249
 MS3  C22   C  CH1   0  -0.221    5.4764  -0.2433  -0.6167
 MS3  C23   C  CH1   0  -0.227    5.5347   1.2185  -1.1219
 MS3  C24   C  CH3   0  -0.656    4.8259   1.3566  -2.4634
 MS3  C25   C  CH3   0  -0.682    4.9722   2.2081  -0.1070
 MS3  C26   C  C     0   0.570    6.2368  -0.3817   0.6990
 MS3  O27   O  O     0  -0.481    5.6672  -0.4971   1.7730
 MS3  N28   N  NH1   0  -0.622    7.5722  -0.3380   0.5862
 MS3  C29   C  CH2   0  -0.352    8.4243  -0.2539   1.7453
 MS3  O30   O  O2    0  -0.485    1.4150  -2.5708  -1.8988
 MS3  C31   C  CH2   0  -0.212    1.5676  -3.9747  -1.8308
 MS3  O32   O  OH1   0  -0.658    1.5817   0.0773   0.5569
 MS3  O33   O  OH1   0  -0.653   -0.6935  -1.8464   0.2251
 MS3  N36   N  NH1   0  -0.629   -3.3244  -0.0977   0.4632
 MS3  C37   C  CH1   0  -0.212   -4.7180  -0.4611   0.4878
 MS3  C38   C  CH1   0  -0.222   -4.9398  -1.9762   0.7060
 MS3  C39   C  CH3   0  -0.673   -4.3479  -2.7856  -0.4425
 MS3  C40   C  CH3   0  -0.670   -4.3890  -2.4589   2.0429
 MS3  C41   C  C     0   0.570   -5.4124   0.3537   1.5768
 MS3  O42   O  O     0  -0.495   -4.7904   0.8926   2.4827
 MS3  N43   N  NH1   0  -0.653   -6.7427   0.3981   1.4762
 MS3  C44   C  CH2   0  -0.285   -7.5759   1.0772   2.4320
 MS3  C45   C  CR6   0   0.226   -9.0299   0.9359   2.0596
 MS3  C46   C  CR16  0  -0.328  -10.0116   1.4784   2.8845
 MS3  C47   C  CR16  0  -0.145  -11.3372   1.3438   2.5153
 MS3  C48   C  CR16  0  -0.335  -11.6426   0.6739   1.3364
 MS3  C49   C  CR16  0  -0.059  -10.5977   0.1680   0.5851
 MS3  N50   N  N     0  -0.456   -9.3211   0.2956   0.9377
 MS3  C51   C  CR6   0   0.249    8.3010   1.0624   2.4756
 MS3  C52   C  CR16  0  -0.337    8.2505   1.1020   3.8639
 MS3  C53   C  CR16  0  -0.151    8.1708   2.3326   4.4966
 MS3  C54   C  CR16  0  -0.328    8.1346   3.4810   3.7204
 MS3  C55   C  CR16  0  -0.079    8.1847   3.3369   2.3418
 MS3  N56   N  N     0  -0.414    8.2702   2.1618   1.7310
 MS3  H2    H  HCR6  0   0.252    1.6714  -5.4444  -4.1204
 MS3  H3    H  HCR6  0   0.256   -0.2058  -6.4600  -5.3546
 MS3  H4    H  HCR6  0   0.256   -2.5230  -6.1927  -4.5274
 MS3  H5    H  HCR6  0   0.256   -2.9446  -4.9116  -2.4494
 MS3  H6    H  HCR6  0   0.264   -1.0669  -3.9092  -1.2132
 MS3  H8    H  HCR6  0   0.253   -1.6365   4.7131  -2.8752
 MS3  H9    H  HCR6  0   0.257   -0.0227   6.2790  -3.8866
 MS3  H10   H  HCR6  0   0.257    2.3834   6.1095  -3.3330
 MS3  H11   H  HCR6  0   0.252    3.1601   4.3703  -1.7527
 MS3  H12   H  HCR6  0   0.248    1.5434   2.8179  -0.7284
 MS3  H131  H  HCH2  0   0.233   -2.1441   2.8914  -1.4705
 MS3  H132  H  HCH2  0   0.229   -1.1591   2.8931  -0.0070
 MS3  H15   H  HCH1  0   0.239   -0.9758   0.7893   0.5914
 MS3  H16   H  HCH1  0   0.272   -0.5634  -1.2159  -1.6737
 MS3  H17   H  HCH1  0   0.272    1.4081   0.1669  -1.4394
 MS3  H18   H  HCH1  0   0.245    2.0343  -2.4101   0.0588
 MS3  H21   H  HNH1  0   0.398    3.6197  -0.3467   0.3700
 MS3  H22   H  HCH1  0   0.288    5.9483  -0.8806  -1.3680
 MS3  H23   H  HCH1  0   0.236    6.5927   1.4545  -1.2745
 MS3  H241  H  HCH3  0   0.236    4.9567   2.3663  -2.8544
 MS3  H242  H  HCH3  0   0.233    5.2169   0.6582  -3.2038
 MS3  H243  H  HCH3  0   0.218    3.7528   1.1802  -2.3667
 MS3  H251  H  HCH3  0   0.218    3.9314   1.9862   0.1387
 MS3  H252  H  HCH3  0   0.247    5.5474   2.2238   0.8181
 MS3  H253  H  HCH3  0   0.238    4.9998   3.2189  -0.5165
 MS3  H28   H  HNH1  0   0.408    7.9844  -0.1736  -0.3173
 MS3  H291  H  HCH2  0   0.261    8.2171  -1.0788   2.4286
 MS3  H292  H  HCH2  0   0.281    9.4522  -0.3820   1.4033
 MS3  H311  H  HCH2  0   0.227    2.5271  -4.2892  -2.2531
 MS3  H312  H  HCH2  0   0.222    1.5493  -4.3030  -0.7840
 MS3  H32   H  HOH1  0   0.451    1.4068  -0.5078   1.3035
 MS3  H33   H  HOH1  0   0.445   -0.6904  -1.5118   1.1281
 MS3  H36   H  HNH1  0   0.395   -2.8896   0.0902   1.3534
 MS3  H37   H  HCH1  0   0.288   -5.1508  -0.1924  -0.4789
 MS3  H38   H  HCH1  0   0.234   -6.0231  -2.1335   0.7022
 MS3  H391  H  HCH3  0   0.235   -3.2605  -2.7016  -0.4640
 MS3  H392  H  HCH3  0   0.232   -4.5940  -3.8419  -0.3213
 MS3  H393  H  HCH3  0   0.230   -4.7312  -2.4584  -1.4094
 MS3  H401  H  HCH3  0   0.235   -4.8522  -1.9612   2.8952
 MS3  H402  H  HCH3  0   0.239   -4.5662  -3.5288   2.1555
 MS3  H403  H  HCH3  0   0.219   -3.3102  -2.3024   2.1061
 MS3  H43   H  HNH1  0   0.407   -7.2218  -0.0209   0.6907
 MS3  H441  H  HCH2  0   0.267   -7.4194   0.6766   3.4378
 MS3  H442  H  HCH2  0   0.267   -7.3227   2.1411   2.4827
 MS3  H46   H  HCR6  0   0.271   -9.7354   1.9929   3.7959
 MS3  H47   H  HCR6  0   0.277  -12.1227   1.7536   3.1365
 MS3  H48   H  HCR6  0   0.274  -12.6645   0.5466   1.0079
 MS3  H49   H  HCR6  0   0.268  -10.7908  -0.3625  -0.3401
 MS3  H52   H  HCR6  0   0.266    8.2684   0.1844   4.4373
 MS3  H53   H  HCR6  0   0.273    8.1288   2.3927   5.5762
 MS3  H54   H  HCR6  0   0.269    8.0666   4.4637   4.1663
 MS3  H55   H  HCR6  0   0.261    8.1558   4.2112   1.7007
 MS3  C34   C  C     0   0.536   -2.6220   0.1138  -0.6585
 MS3  O35   O  O     0  -0.483   -3.0824   0.0434  -1.7857
 MS3  C13   C  CH2   0  -0.215   -1.1309   2.7157  -1.0903

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
 MS3  C01  C02   aromatic  1.390  0.020  1.390
 MS3  C01  C06   aromatic  1.395  0.020  1.395
 MS3  C01  C31   single    1.502  0.020  1.502
 MS3  C02  C03   aromatic  1.391  0.020  1.391
 MS3  C02  H2    single    0.930  0.020  1.080
 MS3  C03  C04   aromatic  1.387  0.020  1.387
 MS3  C03  H3    single    0.930  0.020  1.080
 MS3  C04  C05   aromatic  1.391  0.020  1.391
 MS3  C04  H4    single    0.930  0.020  1.080
 MS3  C05  C06   aromatic  1.386  0.020  1.386
 MS3  C05  H5    single    0.930  0.020  1.080
 MS3  C06  H6    single    0.930  0.020  1.080
 MS3  C07  C08   aromatic  1.389  0.020  1.389
 MS3  C07  C12   aromatic  1.394  0.020  1.394
 MS3  C07  C13   single    1.501  0.020  1.501
 MS3  C08  C09   aromatic  1.391  0.020  1.391
 MS3  C08  H8    single    0.930  0.020  1.080
 MS3  C09  C10   aromatic  1.387  0.020  1.387
 MS3  C09  H9    single    0.930  0.020  1.080
 MS3  C10  C11   aromatic  1.391  0.020  1.391
 MS3  C10  H10   single    0.930  0.020  1.080
 MS3  C11  C12   aromatic  1.386  0.020  1.386
 MS3  C11  H11   single    0.930  0.020  1.080
 MS3  C12  H12   single    0.930  0.020  1.080
 MS3  C13  O14   single    1.412  0.020  1.412
 MS3  C13  H131  single    0.970  0.020  1.090
 MS3  C13  H132  single    0.970  0.020  1.090
 MS3  O14  C15   single    1.393  0.020  1.393
 MS3  C15  C16   single    1.538  0.020  1.538
 MS3  C15  C34   single    1.532  0.020  1.532
 MS3  C15  H15   single    0.970  0.020  1.090
 MS3  C16  C17   single    1.533  0.020  1.533
 MS3  C16  O33   single    1.407  0.020  1.407
 MS3  C16  H16   single    0.970  0.020  1.090
 MS3  C17  C18   single    1.548  0.020  1.548
 MS3  C17  O32   single    1.413  0.020  1.413
 MS3  C17  H17   single    0.970  0.020  1.090
 MS3  C18  C19   single    1.541  0.020  1.541
 MS3  C18  O30   single    1.392  0.020  1.392
 MS3  C18  H18   single    0.970  0.020  1.090
 MS3  C19  O20   double    1.220  0.020  1.220
 MS3  C19  N21   single    1.342  0.020  1.342
 MS3  N21  C22   single    1.438  0.020  1.438
 MS3  N21  H21   single    0.860  0.020  1.020
 MS3  C22  C23   single    1.548  0.020  1.548
 MS3  C22  C26   single    1.526  0.020  1.526
 MS3  C22  H22   single    0.970  0.020  1.090
 MS3  C23  C24   single    1.524  0.020  1.524
 MS3  C23  C25   single    1.525  0.020  1.525
 MS3  C23  H23   single    0.970  0.020  1.090
 MS3  C24  H241  single    0.970  0.020  1.090
 MS3  C24  H242  single    0.970  0.020  1.090
 MS3  C24  H243  single    0.970  0.020  1.090
 MS3  C25  H251  single    0.970  0.020  1.090
 MS3  C25  H252  single    0.970  0.020  1.090
 MS3  C25  H253  single    0.970  0.020  1.090
 MS3  C26  O27   double    1.221  0.020  1.221
 MS3  C26  N28   single    1.341  0.020  1.341
 MS3  N28  C29   single    1.441  0.020  1.441
 MS3  N28  H28   single    0.860  0.020  1.020
 MS3  C29  C51   single    1.510  0.020  1.510
 MS3  C29  H291  single    0.970  0.020  1.090
 MS3  C29  H292  single    0.970  0.020  1.090
 MS3  O30  C31   single    1.414  0.020  1.414
 MS3  C31  H311  single    0.970  0.020  1.090
 MS3  C31  H312  single    0.970  0.020  1.090
 MS3  O32  H32   single    0.850  0.020  0.980
 MS3  O33  H33   single    0.850  0.020  0.980
 MS3  C34  O35   double    1.220  0.020  1.220
 MS3  C34  N36   single    1.340  0.020  1.340
 MS3  N36  C37   single    1.440  0.020  1.440
 MS3  N36  H36   single    0.860  0.020  1.020
 MS3  C37  C38   single    1.547  0.020  1.547
 MS3  C37  C41   single    1.527  0.020  1.527
 MS3  C37  H37   single    0.970  0.020  1.090
 MS3  C38  C39   single    1.525  0.020  1.525
 MS3  C38  C40   single    1.524  0.020  1.524
 MS3  C38  H38   single    0.970  0.020  1.090
 MS3  C39  H391  single    0.970  0.020  1.090
 MS3  C39  H392  single    0.970  0.020  1.090
 MS3  C39  H393  single    0.970  0.020  1.090
 MS3  C40  H401  single    0.970  0.020  1.090
 MS3  C40  H402  single    0.970  0.020  1.090
 MS3  C40  H403  single    0.970  0.020  1.090
 MS3  C41  O42   double    1.224  0.020  1.224
 MS3  C41  N43   single    1.335  0.020  1.335
 MS3  N43  C44   single    1.438  0.020  1.438
 MS3  N43  H43   single    0.860  0.020  1.020
 MS3  C44  C45   single    1.508  0.020  1.508
 MS3  C44  H441  single    0.970  0.020  1.090
 MS3  C44  H442  single    0.970  0.020  1.090
 MS3  C45  C46   aromatic  1.392  0.020  1.392
 MS3  C45  N50   aromatic  1.324  0.020  1.324
 MS3  C46  C47   aromatic  1.383  0.020  1.383
 MS3  C46  H46   single    0.930  0.020  1.080
 MS3  C47  C48   aromatic  1.390  0.020  1.390
 MS3  C47  H47   single    0.930  0.020  1.080
 MS3  C48  C49   aromatic  1.383  0.020  1.383
 MS3  C48  H48   single    0.930  0.020  1.080
 MS3  C49  N50   aromatic  1.331  0.020  1.331
 MS3  C49  H49   single    0.930  0.020  1.080
 MS3  C51  C52   aromatic  1.390  0.020  1.390
 MS3  C51  N56   aromatic  1.328  0.020  1.328
 MS3  C52  C53   aromatic  1.386  0.020  1.386
 MS3  C52  H52   single    0.930  0.020  1.080
 MS3  C53  C54   aromatic  1.387  0.020  1.387
 MS3  C53  H53   single    0.930  0.020  1.080
 MS3  C54  C55   aromatic  1.387  0.020  1.387
 MS3  C54  H54   single    0.930  0.020  1.080
 MS3  C55  N56   aromatic  1.327  0.020  1.327
 MS3  C55  H55   single    0.930  0.020  1.080

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
 MS3  C31   C01  C06   120.02  3.000
 MS3  C31   C01  C02   121.05  3.000
 MS3  C06   C01  C02   118.92  3.000
 MS3  H2    C02  C03   119.65  3.000
 MS3  H2    C02  C01   119.66  3.000
 MS3  C03   C02  C01   120.69  3.000
 MS3  H3    C03  C04   120.15  3.000
 MS3  H3    C03  C02   119.84  3.000
 MS3  C04   C03  C02   120.01  3.000
 MS3  H4    C04  C05   120.15  3.000
 MS3  H4    C04  C03   120.18  3.000
 MS3  C05   C04  C03   119.67  3.000
 MS3  H5    C05  C06   119.78  3.000
 MS3  H5    C05  C04   120.07  3.000
 MS3  C06   C05  C04   120.15  3.000
 MS3  H6    C06  C05   119.76  3.000
 MS3  H6    C06  C01   119.69  3.000
 MS3  C05   C06  C01   120.56  3.000
 MS3  C13   C07  C12   119.76  3.000
 MS3  C13   C07  C08   121.21  3.000
 MS3  C12   C07  C08   119.03  3.000
 MS3  H8    C08  C09   119.69  3.000
 MS3  H8    C08  C07   119.71  3.000
 MS3  C09   C08  C07   120.61  3.000
 MS3  H9    C09  C10   120.15  3.000
 MS3  H9    C09  C08   119.82  3.000
 MS3  C10   C09  C08   120.03  3.000
 MS3  H10   C10  C11   120.14  3.000
 MS3  H10   C10  C09   120.18  3.000
 MS3  C11   C10  C09   119.69  3.000
 MS3  H11   C11  C12   119.89  3.000
 MS3  H11   C11  C10   119.96  3.000
 MS3  C12   C11  C10   120.16  3.000
 MS3  H12   C12  C11   119.83  3.000
 MS3  H12   C12  C07   119.68  3.000
 MS3  C11   C12  C07   120.49  3.000
 MS3  C15   O14  C13   115.18  3.000
 MS3  H15   C15  C34   110.17  3.000
 MS3  H15   C15  C16   109.31  3.000
 MS3  C34   C15  C16   108.69  3.000
 MS3  H15   C15  O14   110.45  3.000
 MS3  C34   C15  O14   110.68  3.000
 MS3  C16   C15  O14   107.48  3.000
 MS3  H16   C16  O33   106.06  3.000
 MS3  H16   C16  C17   107.90  3.000
 MS3  O33   C16  C17   112.50  3.000
 MS3  H16   C16  C15   107.96  3.000
 MS3  O33   C16  C15   110.52  3.000
 MS3  C17   C16  C15   111.60  3.000
 MS3  H17   C17  O32   105.66  3.000
 MS3  H17   C17  C18   109.17  3.000
 MS3  O32   C17  C18   110.54  3.000
 MS3  H17   C17  C16   107.62  3.000
 MS3  O32   C17  C16   111.98  3.000
 MS3  C18   C17  C16   111.61  3.000
 MS3  H18   C18  O30   110.80  3.000
 MS3  H18   C18  C19   108.06  3.000
 MS3  O30   C18  C19   109.62  3.000
 MS3  H18   C18  C17   107.97  3.000
 MS3  O30   C18  C17   108.45  3.000
 MS3  C19   C18  C17   111.94  3.000
 MS3  N21   C19  O20   124.03  3.000
 MS3  N21   C19  C18   115.17  3.000
 MS3  O20   C19  C18   120.79  3.000
 MS3  H21   N21  C22   117.57  3.000
 MS3  H21   N21  C19   117.87  3.000
 MS3  C22   N21  C19   124.45  3.000
 MS3  H22   C22  C26   108.95  3.000
 MS3  H22   C22  C23   108.07  3.000
 MS3  C26   C22  C23   110.39  3.000
 MS3  H22   C22  N21   108.02  3.000
 MS3  C26   C22  N21   108.85  3.000
 MS3  C23   C22  N21   112.47  3.000
 MS3  H23   C23  C25   108.02  3.000
 MS3  H23   C23  C24   107.90  3.000
 MS3  C25   C23  C24   110.83  3.000
 MS3  H23   C23  C22   106.59  3.000
 MS3  C25   C23  C22   112.44  3.000
 MS3  C24   C23  C22   110.82  3.000
 MS3  H243  C24  H242  108.01  3.000
 MS3  H243  C24  H241  107.42  3.000
 MS3  H242  C24  H241  107.85  3.000
 MS3  H243  C24  C23   111.38  3.000
 MS3  H242  C24  C23   111.90  3.000
 MS3  H241  C24  C23   110.11  3.000
 MS3  H253  C25  H252  106.98  3.000
 MS3  H253  C25  H251  107.26  3.000
 MS3  H252  C25  H251  108.36  3.000
 MS3  H253  C25  C23   110.01  3.000
 MS3  H252  C25  C23   112.32  3.000
 MS3  H251  C25  C23   111.67  3.000
 MS3  N28   C26  O27   122.79  3.000
 MS3  N28   C26  C22   114.89  3.000
 MS3  O27   C26  C22   122.31  3.000
 MS3  H28   N28  C29   118.05  3.000
 MS3  H28   N28  C26   119.25  3.000
 MS3  C29   N28  C26   121.54  3.000
 MS3  H292  C29  H291  106.65  3.000
 MS3  H292  C29  C51   109.33  3.000
 MS3  H291  C29  C51   109.92  3.000
 MS3  H292  C29  N28   107.34  3.000
 MS3  H291  C29  N28   110.32  3.000
 MS3  C51   C29  N28   113.05  3.000
 MS3  C31   O30  C18   116.21  3.000
 MS3  H312  C31  H311  107.26  3.000
 MS3  H312  C31  O30   109.95  3.000
 MS3  H311  C31  O30   111.19  3.000
 MS3  H312  C31  C01   109.80  3.000
 MS3  H311  C31  C01   110.35  3.000
 MS3  O30   C31  C01   108.29  3.000
 MS3  H32   O32  C17   109.80  3.000
 MS3  H33   O33  C16   110.71  3.000
 MS3  H36   N36  C37   116.69  3.000
 MS3  H36   N36  C34   118.91  3.000
 MS3  C37   N36  C34   124.14  3.000
 MS3  H37   C37  C41   108.64  3.000
 MS3  H37   C37  C38   108.00  3.000
 MS3  C41   C37  C38   110.91  3.000
 MS3  H37   C37  N36   107.82  3.000
 MS3  C41   C37  N36   108.51  3.000
 MS3  C38   C37  N36   112.85  3.000
 MS3  H38   C38  C40   108.37  3.000
 MS3  H38   C38  C39   107.78  3.000
 MS3  C40   C38  C39   110.62  3.000
 MS3  H38   C38  C37   106.39  3.000
 MS3  C40   C38  C37   112.47  3.000
 MS3  C39   C38  C37   110.98  3.000
 MS3  H393  C39  H392  108.04  3.000
 MS3  H393  C39  H391  108.05  3.000
 MS3  H392  C39  H391  107.55  3.000
 MS3  H393  C39  C38   111.85  3.000
 MS3  H392  C39  C38   110.04  3.000
 MS3  H391  C39  C38   111.16  3.000
 MS3  H403  C40  H402  107.17  3.000
 MS3  H403  C40  H401  108.00  3.000
 MS3  H402  C40  H401  107.34  3.000
 MS3  H403  C40  C38   111.25  3.000
 MS3  H402  C40  C38   110.04  3.000
 MS3  H401  C40  C38   112.80  3.000
 MS3  N43   C41  O42   123.20  3.000
 MS3  N43   C41  C37   114.66  3.000
 MS3  O42   C41  C37   122.12  3.000
 MS3  H43   N43  C44   115.94  3.000
 MS3  H43   N43  C41   121.13  3.000
 MS3  C44   N43  C41   122.89  3.000
 MS3  H442  C44  H441  106.27  3.000
 MS3  H442  C44  C45   109.00  3.000
 MS3  H441  C44  C45   109.32  3.000
 MS3  H442  C44  N43   110.83  3.000
 MS3  H441  C44  N43   110.80  3.000
 MS3  C45   C44  N43   110.51  3.000
 MS3  N50   C45  C46   122.37  3.000
 MS3  N50   C45  C44   117.82  3.000
 MS3  C46   C45  C44   119.81  3.000
 MS3  H46   C46  C47   121.05  3.000
 MS3  H46   C46  C45   120.27  3.000
 MS3  C47   C46  C45   118.67  3.000
 MS3  H47   C47  C48   120.66  3.000
 MS3  H47   C47  C46   120.38  3.000
 MS3  C48   C47  C46   118.96  3.000
 MS3  H48   C48  C49   120.41  3.000
 MS3  H48   C48  C47   121.49  3.000
 MS3  C49   C48  C47   118.10  3.000
 MS3  H49   C49  N50   116.36  3.000
 MS3  H49   C49  C48   120.55  3.000
 MS3  N50   C49  C48   123.09  3.000
 MS3  C49   N50  C45   118.81  3.000
 MS3  N56   C51  C52   122.38  3.000
 MS3  N56   C51  C29   116.89  3.000
 MS3  C52   C51  C29   120.72  3.000
 MS3  H52   C52  C53   120.79  3.000
 MS3  H52   C52  C51   120.30  3.000
 MS3  C53   C52  C51   118.91  3.000
 MS3  H53   C53  C54   120.76  3.000
 MS3  H53   C53  C52   120.46  3.000
 MS3  C54   C53  C52   118.77  3.000
 MS3  H54   C54  C55   120.43  3.000
 MS3  H54   C54  C53   121.57  3.000
 MS3  C55   C54  C53   118.00  3.000
 MS3  H55   C55  N56   116.32  3.000
 MS3  H55   C55  C54   120.19  3.000
 MS3  N56   C55  C54   123.49  3.000
 MS3  C55   N56  C51   118.45  3.000
 MS3  N36   C34  O35   124.51  3.000
 MS3  N36   C34  C15   114.90  3.000
 MS3  O35   C34  C15   120.58  3.000
 MS3  H132  C13  H131  107.00  3.000
 MS3  H132  C13  O14   110.11  3.000
 MS3  H131  C13  O14   111.27  3.000
 MS3  H132  C13  C07   109.60  3.000
 MS3  H131  C13  C07   110.46  3.000
 MS3  O14   C13  C07   108.38  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
 MS3  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 MS3  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 MS3  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 MS3  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 MS3  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 MS3  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 MS3  CONST_07  C10   C09  C08  C07     0.00   0.0  0
 MS3  CONST_08  C10   C11  C12  C07     0.00   0.0  0
 MS3  CONST_09  C11   C12  C07  C08     0.00   0.0  0
 MS3  CONST_10  C11   C10  C09  C08     0.00   0.0  0
 MS3  CONST_11  C12   C07  C08  C09     0.00   0.0  0
 MS3  CONST_12  C12   C11  C10  C09     0.00   0.0  0
 MS3  CONST_13  C48   C47  C46  C45     0.00   0.0  0
 MS3  CONST_14  C48   C49  N50  C45     0.00   0.0  0
 MS3  CONST_15  C49   N50  C45  C46     0.00   0.0  0
 MS3  CONST_16  C49   C48  C47  C46     0.00   0.0  0
 MS3  CONST_17  N50   C45  C46  C47     0.00   0.0  0
 MS3  CONST_18  N50   C49  C48  C47     0.00   0.0  0
 MS3  CONST_19  C54   C53  C52  C51     0.00   0.0  0
 MS3  CONST_20  C54   C55  N56  C51     0.00   0.0  0
 MS3  CONST_21  C55   N56  C51  C52     0.00   0.0  0
 MS3  CONST_22  C55   C54  C53  C52     0.00   0.0  0
 MS3  CONST_23  N56   C51  C52  C53     0.00   0.0  0
 MS3  CONST_24  N56   C55  C54  C53     0.00   0.0  0
 MS3  CONST_25  C31   C01  C02  C03   180.00   0.0  0
 MS3  CONST_26  C31   C01  C06  C05   180.00   0.0  0
 MS3  CONST_27  C13   C07  C08  C09   180.00   0.0  0
 MS3  CONST_28  C13   C07  C12  C11   180.00   0.0  0
 MS3  CONST_29  C53   C52  C51  C29   180.00   0.0  0
 MS3  CONST_30  C55   N56  C51  C29   180.00   0.0  0
 MS3  CONST_31  C47   C46  C45  C44   180.00   0.0  0
 MS3  CONST_32  C49   N50  C45  C44   180.00   0.0  0
 MS3  CONST_33  H3    C03  C02  C01   180.00   0.0  0
 MS3  CONST_34  H5    C05  C06  C01   180.00   0.0  0
 MS3  CONST_35  H6    C06  C01  C02   180.00   0.0  0
 MS3  CONST_36  H4    C04  C03  C02   180.00   0.0  0
 MS3  CONST_37  H2    C02  C03  C04   180.00   0.0  0
 MS3  CONST_38  H9    C09  C08  C07   180.00   0.0  0
 MS3  CONST_39  H11   C11  C12  C07   180.00   0.0  0
 MS3  CONST_40  H12   C12  C07  C08   180.00   0.0  0
 MS3  CONST_41  H10   C10  C09  C08   180.00   0.0  0
 MS3  CONST_42  H8    C08  C09  C10   180.00   0.0  0
 MS3  CONST_43  H47   C47  C46  C45   180.00   0.0  0
 MS3  CONST_44  H49   C49  N50  C45   180.00   0.0  0
 MS3  CONST_45  H48   C48  C47  C46   180.00   0.0  0
 MS3  CONST_46  H46   C46  C47  C48   180.00   0.0  0
 MS3  CONST_47  H53   C53  C52  C51   180.00   0.0  0
 MS3  CONST_48  H55   C55  N56  C51   180.00   0.0  0
 MS3  CONST_49  H54   C54  C53  C52   180.00   0.0  0
 MS3  CONST_50  H52   C52  C53  C54   180.00   0.0  0
 MS3  CONST_51  C37   N36  C34  C15   180.00   0.0  0
 MS3  CONST_52  C22   N21  C19  C18   180.00   0.0  0
 MS3  CONST_53  C22   N21  C19  O20     0.00   0.0  0
 MS3  CONST_54  C29   N28  C26  C22   180.00   0.0  0
 MS3  CONST_55  C29   N28  C26  O27     0.00   0.0  0
 MS3  CONST_56  C37   N36  C34  O35     0.00   0.0  0
 MS3  CONST_57  C44   N43  C41  C37   180.00   0.0  0
 MS3  CONST_58  C44   N43  C41  O42     0.00   0.0  0
 MS3  CONST_59  H36   N36  C34  C15     0.00   0.0  0
 MS3  CONST_60  H21   N21  C19  C18     0.00   0.0  0
 MS3  CONST_61  H28   N28  C26  C22     0.00   0.0  0
 MS3  CONST_62  H43   N43  C41  C37     0.00   0.0  0
 MS3  Var_01    O30   C31  C01  C02   113.90  30.0  2
 MS3  Var_02    O14   C13  C07  C08   125.03  30.0  2
 MS3  Var_03    C52   C51  C29  N28   137.54  30.0  2
 MS3  Var_04    C46   C45  C44  N43   177.54  30.0  2
 MS3  Var_05    C51   C29  N28  C26   -67.63  30.0  3
 MS3  Var_06    C45   C44  N43  C41  -179.25  30.0  3
 MS3  Var_07    H241  C24  C23  C22  -174.53  30.0  3
 MS3  Var_08    H251  C25  C23  C22   -59.01  30.0  3
 MS3  Var_09    H391  C39  C38  C37    66.27  30.0  3
 MS3  Var_10    H401  C40  C38  C37    60.15  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
 MS3  chir_01  C15  O14  C16  C34  positiv
 MS3  chir_02  C16  O33  C15  C17  negativ
 MS3  chir_03  C17  O32  C18  C16  negativ
 MS3  chir_04  C18  O30  C17  C19  positiv
 MS3  chir_05  C22  N21  C23  C26  negativ
 MS3  chir_06  C37  N36  C38  C41  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
 MS3  plan-1  C01  0.020
 MS3  plan-1  C02  0.020
 MS3  plan-1  C03  0.020
 MS3  plan-1  C04  0.020
 MS3  plan-1  C05  0.020
 MS3  plan-1  C06  0.020
 MS3  plan-1  C31  0.020
 MS3  plan-1  H2   0.020
 MS3  plan-1  H3   0.020
 MS3  plan-1  H4   0.020
 MS3  plan-1  H5   0.020
 MS3  plan-1  H6   0.020
 MS3  plan-2  C07  0.020
 MS3  plan-2  C08  0.020
 MS3  plan-2  C09  0.020
 MS3  plan-2  C10  0.020
 MS3  plan-2  C11  0.020
 MS3  plan-2  C12  0.020
 MS3  plan-2  H8   0.020
 MS3  plan-2  H9   0.020
 MS3  plan-2  H10  0.020
 MS3  plan-2  H11  0.020
 MS3  plan-2  H12  0.020
 MS3  plan-2  C13  0.020
 MS3  plan-3  C44  0.020
 MS3  plan-3  C45  0.020
 MS3  plan-3  C46  0.020
 MS3  plan-3  C47  0.020
 MS3  plan-3  C48  0.020
 MS3  plan-3  C49  0.020
 MS3  plan-3  N50  0.020
 MS3  plan-3  H46  0.020
 MS3  plan-3  H47  0.020
 MS3  plan-3  H48  0.020
 MS3  plan-3  H49  0.020
 MS3  plan-4  C29  0.020
 MS3  plan-4  C51  0.020
 MS3  plan-4  C52  0.020
 MS3  plan-4  C53  0.020
 MS3  plan-4  C54  0.020
 MS3  plan-4  C55  0.020
 MS3  plan-4  N56  0.020
 MS3  plan-4  H52  0.020
 MS3  plan-4  H53  0.020
 MS3  plan-4  H54  0.020
 MS3  plan-4  H55  0.020
 MS3  plan-5  C18  0.020
 MS3  plan-5  C19  0.020
 MS3  plan-5  O20  0.020
 MS3  plan-5  N21  0.020
 MS3  plan-5  C22  0.020
 MS3  plan-5  H21  0.020
 MS3  plan-6  C22  0.020
 MS3  plan-6  C26  0.020
 MS3  plan-6  O27  0.020
 MS3  plan-6  N28  0.020
 MS3  plan-6  C29  0.020
 MS3  plan-6  H28  0.020
 MS3  plan-7  C37  0.020
 MS3  plan-7  C41  0.020
 MS3  plan-7  O42  0.020
 MS3  plan-7  N43  0.020
 MS3  plan-7  C44  0.020
 MS3  plan-7  H43  0.020
 MS3  plan-8  C15  0.020
 MS3  plan-8  N36  0.020
 MS3  plan-8  C37  0.020
 MS3  plan-8  H36  0.020
 MS3  plan-8  C34  0.020
 MS3  plan-8  O35  0.020

