# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 04:21:42 2020
#   Inital geometry file: a 333 line input string
#   Ligand name: (2R)-3-{[(2R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]amino}-4-methyl-1-oxopentan-2-yl]amino}-2-hydroxy-3-oxopropyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](NC(=O)[C@H](O)CO[S](O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)[N@]3[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C3=O)C(C)C
#
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
 A9A  A9A  '(2R)-3-{[(2R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]amino}-4-methyl-1-oxopentan-2-yl]amino}-2-hydroxy-3-oxopropyl hydrogen sulfate'  peptide  143  72  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A9A
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
 A9A  C24   C  C      0   0.503   6.2459   1.4969  -0.2778
 A9A  C25   C  CH1    0  -0.108   7.2565   0.8451   0.6654
 A9A  C26   C  CH2    0  -0.188   6.4495   0.0482   1.6915
 A9A  O66   O  O      0  -0.464   5.8462   0.9403  -1.2859
 A9A  O67   O  OH1    0  -0.689   8.2038   0.0997  -0.0238
 A9A  O68   O  OC2    0  -0.612   7.2941  -0.3080   2.7781
 A9A  S69   S  S      0   1.585   7.2484  -1.8230   3.4031
 A9A  O70   O  OS     0  -0.724   7.7002  -1.5811   4.7688
 A9A  O71   O  OS     0  -0.729   5.8551  -2.2728   3.2815
 A9A  O72   O  OS    -1  -0.724   8.1841  -2.6150   2.5964
 A9A  N23   N  NH1    0  -0.646   5.7958   2.7016   0.1155
 A9A  C22   C  CH1    0  -0.157   4.6776   3.3388  -0.5347
 A9A  C62   C  CH2    0  -0.453   4.3296   4.6236   0.2229
 A9A  C63   C  CH1    0  -0.269   3.1235   5.4038  -0.3038
 A9A  C64   C  CH3    0  -0.652   2.8048   6.5487   0.6535
 A9A  C65   C  CH3    0  -0.651   3.3464   5.9371  -1.7157
 A9A  C21   C  C      0   0.562   3.4725   2.4017  -0.5067
 A9A  O61   O  O      0  -0.473   3.1396   1.8349   0.5193
 A9A  N20   N  NH1    0  -0.627   2.7901   2.3307  -1.6634
 A9A  C17   C  CH1    0  -0.266   1.5877   1.5611  -1.8097
 A9A  C16   C  C      0   0.567   1.7753   0.4606  -2.8432
 A9A  O35   O  O      0  -0.473   2.3428   0.6580  -3.9039
 A9A  C18   C  CH1    0   0.039   0.3963   2.4602  -2.1989
 A9A  O19   O  O2     0  -0.468  -0.0329   3.2304  -1.0632
 A9A  C60   C  CH3    0  -0.732  -0.7749   1.7648  -2.8758
 A9A  N15   N  NH1    0  -0.626   1.2252  -0.7049  -2.4656
 A9A  C14   C  CH1    0  -0.260   1.1884  -1.9014  -3.2776
 A9A  C13   C  C      0   0.580  -0.2485  -2.4238  -3.3801
 A9A  O34   O  O      0  -0.476  -0.7868  -2.5968  -4.4596
 A9A  C53   C  CH2    0  -0.430   2.1564  -2.9749  -2.7694
 A9A  C54   C  CH2    0  -0.428   3.5630  -2.4333  -2.5325
 A9A  C55   C  CH2    0  -0.315   4.5885  -3.5609  -2.4513
 A9A  N56   N  NH1    0  -0.619   5.8936  -3.1436  -2.0026
 A9A  C57   C  C      0   0.587   6.3262  -3.0602  -0.7194
 A9A  N58   N  NH2    0  -0.845   5.5406  -3.6472   0.2371
 A9A  N59   N  N      0  -0.803   7.4790  -2.5193  -0.4785
 A9A  N12   N  NH1    0  -0.632  -0.8350  -2.6979  -2.2008
 A9A  C11   C  CH1    0  -0.189  -2.1722  -3.2082  -2.0453
 A9A  C10   C  C      0   0.602  -3.1649  -2.0575  -1.8223
 A9A  O33   O  O      0  -0.462  -2.9995  -1.0123  -2.4220
 A9A  C49   C  CH2    0  -0.466  -2.2159  -4.2860  -0.9800
 A9A  C50   C  CH2    0  -0.491  -3.6649  -4.6343  -0.7316
 A9A  C51   C  CH1    0   0.175  -4.4275  -3.4355  -0.1968
 A9A  O52   O  OH1    0  -0.639  -4.0347  -3.0974   1.1116
 A9A  N9    N  NT     0  -0.502  -4.2577  -2.2705  -1.0378
 A9A  C8    C  CH1   -1  -0.220  -5.1682  -1.1362  -0.8874
 A9A  C7    C  C      0   0.625  -4.5347  -0.0534   0.0075
 A9A  O32   O  O      0  -0.457  -3.4860  -0.2426   0.5906
 A9A  C45   C  CH2    0  -0.492  -6.5589  -1.5536  -0.3982
 A9A  C46   C  CH1    0  -0.232  -7.3822  -2.3557  -1.4119
 A9A  C47   C  CH3    0  -0.653  -8.6121  -2.9350  -0.7210
 A9A  C48   C  CH3    0  -0.663  -7.7937  -1.5128  -2.6148
 A9A  N6    N  NT     0  -0.451  -5.2139   1.1128   0.1521
 A9A  C5    C  CH1    0  -0.206  -4.7112   2.0790   1.1105
 A9A  C4    C  C      0   0.626  -3.4178   2.6942   0.5762
 A9A  O31   O  O      0  -0.480  -3.3112   2.9477  -0.6123
 A9A  C36   C  CH2    0  -0.584  -4.6901   1.5793   2.5625
 A9A  C37   C  CR6    0   0.144  -6.0073   0.9695   2.9517
 A9A  C38   C  CR16   0  -0.300  -6.1896  -0.4082   2.9611
 A9A  C43   C  CR16   0  -0.294  -7.0985   1.7710   3.2811
 A9A  C39   C  CR16   0  -0.367  -7.4154  -0.9747   3.2812
 A9A  C42   C  CR16   0  -0.324  -8.3302   1.2243   3.6011
 A9A  C40   C  CR6    0   0.336  -8.4962  -0.1590   3.5994
 A9A  C44   C  CH3    0  -0.561  -6.2783   1.5829  -0.7114
 A9A  N3    N  NH1    0  -0.666  -2.4540   3.0367   1.4522
 A9A  C2    C  CH1    0  -0.148  -1.2277   3.6001   0.9411
 A9A  C1    C  C      0   0.620  -0.6233   2.6105  -0.0457
 A9A  O27   O  O      0  -0.426  -0.6664   1.4195   0.1034
 A9A  C28   C  CH1    0  -0.305  -0.2392   3.9711   2.0607
 A9A  C29   C  CH3    0  -0.647  -0.8338   5.0588   2.9517
 A9A  C30   C  CH3    0  -0.663   0.2467   2.7823   2.8841
 A9A  H25   H  HCH1   0   0.251   7.7928   1.6366   1.2027
 A9A  H261  H  HCH2   0   0.237   5.6259   0.6588   2.0725
 A9A  H262  H  HCH2   0   0.230   6.0026  -0.8217   1.2048
 A9A  H67   H  HOH1   0   0.455   7.8213  -0.7535  -0.3447
 A9A  H23   H  HNH1   0   0.404   6.1408   3.1061   0.9720
 A9A  H22   H  HCH1   0   0.268   4.9472   3.5760  -1.5683
 A9A  H621  H  HCH2   0   0.242   4.1505   4.3546   1.2686
 A9A  H622  H  HCH2   0   0.249   5.2104   5.2747   0.2104
 A9A  H63   H  HCH1   0   0.235   2.2516   4.7403  -0.3234
 A9A  H641  H  HCH3   0   0.221   3.6290   7.2644   0.7009
 A9A  H642  H  HCH3   0   0.230   1.9131   7.0889   0.3326
 A9A  H643  H  HCH3   0   0.224   2.6236   6.1840   1.6666
 A9A  H651  H  HCH3   0   0.219   4.2249   6.5857  -1.7515
 A9A  H652  H  HCH3   0   0.221   3.4910   5.1434  -2.4505
 A9A  H653  H  HCH3   0   0.232   2.4878   6.5228  -2.0470
 A9A  H20   H  HNH1   0   0.400   3.2001   2.7289  -2.4938
 A9A  H17   H  HCH1   0   0.302   1.3942   1.1039  -0.8435
 A9A  H18   H  HCH1   0   0.265   0.7719   3.2242  -2.8820
 A9A  H601  H  HCH3   0   0.281  -1.1428   0.8916  -2.3454
 A9A  H602  H  HCH3   0   0.255  -1.5991   2.4699  -2.9762
 A9A  H603  H  HCH3   0   0.241  -0.4845   1.4632  -3.8820
 A9A  H15   H  HNH1   0   0.401   0.8241  -0.7389  -1.5418
 A9A  H14   H  HCH1   0   0.292   1.4870  -1.6125  -4.2848
 A9A  H531  H  HCH2   0   0.235   1.7869  -3.4255  -1.8433
 A9A  H532  H  HCH2   0   0.251   2.1774  -3.7777  -3.5127
 A9A  H541  H  HCH2   0   0.235   3.8501  -1.7536  -3.3389
 A9A  H542  H  HCH2   0   0.236   3.5869  -1.8444  -1.6122
 A9A  H551  H  HCH2   0   0.236   4.2237  -4.3717  -1.8158
 A9A  H552  H  HCH2   0   0.261   4.7063  -4.0104  -3.4392
 A9A  H56   H  HNH1   0   0.385   6.4706  -2.6511  -2.6643
 A9A  H581  H  HNH2   0   0.393   4.5550  -3.7524   0.0643
 A9A  H582  H  HNH2   0   0.384   5.7362  -3.3868   1.1922
 A9A  H59   H  H      0   0.334   7.7261  -2.6301   0.4990
 A9A  H12   H  HNH1   0   0.400  -0.3075  -2.5874  -1.3489
 A9A  H11   H  HCH1   0   0.294  -2.4705  -3.6537  -2.9998
 A9A  H491  H  HCH2   0   0.265  -1.6495  -5.1552  -1.3168
 A9A  H492  H  HCH2   0   0.242  -1.7494  -3.9328  -0.0560
 A9A  H501  H  HCH2   0   0.245  -4.1392  -4.9738  -1.6569
 A9A  H502  H  HCH2   0   0.264  -3.7626  -5.4515  -0.0148
 A9A  H51   H  HCH1   0   0.246  -5.4860  -3.7054  -0.2030
 A9A  H52   H  HOH1   0   0.453  -4.3620  -3.7856   1.7011
 A9A  H8    H  HCH1   0   0.269  -5.2813  -0.7047  -1.8852
 A9A  H451  H  HCH2   0   0.259  -6.4830  -2.0965   0.5453
 A9A  H452  H  HCH2   0   0.274  -7.1248  -0.6598  -0.1342
 A9A  H46   H  HCH1   0   0.223  -6.7819  -3.1937  -1.7841
 A9A  H471  H  HCH3   0   0.216  -9.2277  -2.1423  -0.2889
 A9A  H472  H  HCH3   0   0.229  -9.2338  -3.4925  -1.4230
 A9A  H473  H  HCH3   0   0.227  -8.3328  -3.6122   0.0884
 A9A  H481  H  HCH3   0   0.237  -8.3745  -2.1076  -3.3213
 A9A  H482  H  HCH3   0   0.216  -8.4143  -0.6679  -2.3064
 A9A  H483  H  HCH3   0   0.229  -6.9374  -1.1153  -3.1627
 A9A  H5    H  HCH1   0   0.298  -5.4274   2.9077   1.0942
 A9A  H441  H  HCH3   0   0.264  -6.0358   2.5792  -1.0790
 A9A  H442  H  HCH3   0   0.257  -6.4008   0.9489  -1.5829
 A9A  H443  H  HCH3   0   0.243  -7.2324   1.6331  -0.1828
 A9A  H361  H  HCH2   0   0.268  -3.8871   0.8599   2.7173
 A9A  H362  H  HCH2   0   0.260  -4.4911   2.4398   3.2075
 A9A  H38   H  HCR6   0   0.253  -5.3614  -1.0597   2.7085
 A9A  H43   H  HCR6   0   0.247  -6.9881   2.8497   3.2944
 A9A  H39   H  HCR6   0   0.262  -7.5266  -2.0537   3.2771
 A9A  H42   H  HCR6   0   0.259  -9.1645   1.8659   3.8569
 A9A  H41   H  HOH1   0   0.472  -9.7076  -1.6109   3.8807
 A9A  H3    H  HNH1   0   0.406  -2.4689   2.6668   2.3878
 A9A  H2    H  HCH1   0   0.280  -1.4650   4.5211   0.4018
 A9A  H28   H  HCH1   0   0.258   0.6313   4.3998   1.5524
 A9A  H291  H  HCH3   0   0.221  -1.6924   4.6981   3.5212
 A9A  H292  H  HCH3   0   0.240  -0.0908   5.4064   3.6698
 A9A  H293  H  HCH3   0   0.234  -1.1603   5.9195   2.3664
 A9A  H301  H  HCH3   0   0.239   0.9094   3.1338   3.6753
 A9A  H302  H  HCH3   0   0.216  -0.5730   2.2502   3.3712
 A9A  H303  H  HCH3   0   0.247   0.8059   2.0662   2.2849
 A9A  O41   O  OH1    0  -0.636  -9.7144  -0.6483   3.9162

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
 A9A  C1   C2    single    1.523  0.020  1.523
 A9A  C1   O19   single    1.330  0.020  1.330
 A9A  C1   O27   double    1.201  0.020  1.201
 A9A  C2   N3    single    1.443  0.020  1.443
 A9A  C2   C28   single    1.539  0.020  1.539
 A9A  C2   H2    single    0.970  0.020  1.090
 A9A  N3   C4    single    1.347  0.020  1.347
 A9A  N3   H3    single    0.860  0.020  1.020
 A9A  C4   C5    single    1.529  0.020  1.529
 A9A  C4   O31   double    1.220  0.020  1.220
 A9A  C5   N6    single    1.451  0.020  1.451
 A9A  C5   C36   single    1.536  0.020  1.536
 A9A  C5   H5    single    0.970  0.020  1.090
 A9A  N6   C7    single    1.357  0.020  1.357
 A9A  N6   C44   single    1.449  0.020  1.449
 A9A  C7   C8    single    1.541  0.020  1.541
 A9A  C7   O32   double    1.215  0.020  1.215
 A9A  C8   N9    single    1.462  0.020  1.462
 A9A  C8   C45   single    1.532  0.020  1.532
 A9A  C8   H8    single    0.970  0.020  1.090
 A9A  N9   C10   single    1.362  0.020  1.362
 A9A  N9   C51   single    1.447  0.020  1.447
 A9A  C10  C11   single    1.536  0.020  1.536
 A9A  C10  O33   double    1.216  0.020  1.216
 A9A  C11  N12   single    1.440  0.020  1.440
 A9A  C11  C49   single    1.516  0.020  1.516
 A9A  C11  H11   single    0.970  0.020  1.090
 A9A  N12  C13   single    1.345  0.020  1.345
 A9A  N12  H12   single    0.860  0.020  1.020
 A9A  C13  C14   single    1.532  0.020  1.532
 A9A  C13  O34   double    1.219  0.020  1.219
 A9A  C14  N15   single    1.446  0.020  1.446
 A9A  C14  C53   single    1.532  0.020  1.532
 A9A  C14  H14   single    0.970  0.020  1.090
 A9A  N15  C16   single    1.343  0.020  1.343
 A9A  N15  H15   single    0.860  0.020  1.020
 A9A  C16  C17   single    1.521  0.020  1.521
 A9A  C16  O35   double    1.219  0.020  1.219
 A9A  C17  C18   single    1.543  0.020  1.543
 A9A  C17  N20   single    1.435  0.020  1.435
 A9A  C17  H17   single    0.970  0.020  1.090
 A9A  C18  O19   single    1.438  0.020  1.438
 A9A  C18  C60   single    1.521  0.020  1.521
 A9A  C18  H18   single    0.970  0.020  1.090
 A9A  N20  C21   single    1.345  0.020  1.345
 A9A  N20  H20   single    0.860  0.020  1.020
 A9A  C21  C22   single    1.527  0.020  1.527
 A9A  C21  O61   double    1.218  0.020  1.218
 A9A  C22  N23   single    1.442  0.020  1.442
 A9A  C22  C62   single    1.532  0.020  1.532
 A9A  C22  H22   single    0.970  0.020  1.090
 A9A  N23  C24   single    1.345  0.020  1.345
 A9A  N23  H23   single    0.860  0.020  1.020
 A9A  C24  C25   single    1.528  0.020  1.528
 A9A  C24  O66   double    1.219  0.020  1.219
 A9A  C25  C26   single    1.529  0.020  1.529
 A9A  C25  O67   single    1.389  0.020  1.389
 A9A  C25  H25   single    0.970  0.020  1.090
 A9A  C26  O68   single    1.422  0.020  1.422
 A9A  C26  H261  single    0.970  0.020  1.090
 A9A  C26  H262  single    0.970  0.020  1.090
 A9A  C28  C29   single    1.527  0.020  1.527
 A9A  C28  C30   single    1.526  0.020  1.526
 A9A  C28  H28   single    0.970  0.020  1.090
 A9A  C29  H291  single    0.970  0.020  1.090
 A9A  C29  H292  single    0.970  0.020  1.090
 A9A  C29  H293  single    0.970  0.020  1.090
 A9A  C30  H301  single    0.970  0.020  1.090
 A9A  C30  H302  single    0.970  0.020  1.090
 A9A  C30  H303  single    0.970  0.020  1.090
 A9A  C36  C37   single    1.503  0.020  1.503
 A9A  C36  H361  single    0.970  0.020  1.090
 A9A  C36  H362  single    0.970  0.020  1.090
 A9A  C37  C38   aromatic  1.390  0.020  1.390
 A9A  C37  C43   aromatic  1.393  0.020  1.393
 A9A  C38  C39   aromatic  1.388  0.020  1.388
 A9A  C38  H38   single    0.930  0.020  1.080
 A9A  C39  C40   aromatic  1.391  0.020  1.391
 A9A  C39  H39   single    0.930  0.020  1.080
 A9A  C40  O41   single    1.350  0.020  1.350
 A9A  C40  C42   aromatic  1.393  0.020  1.393
 A9A  O41  H41   single    0.850  0.020  0.980
 A9A  C42  C43   aromatic  1.385  0.020  1.385
 A9A  C42  H42   single    0.930  0.020  1.080
 A9A  C43  H43   single    0.930  0.020  1.080
 A9A  C44  H441  single    0.970  0.020  1.090
 A9A  C44  H442  single    0.970  0.020  1.090
 A9A  C44  H443  single    0.970  0.020  1.090
 A9A  C45  C46   single    1.533  0.020  1.533
 A9A  C45  H451  single    0.970  0.020  1.090
 A9A  C45  H452  single    0.970  0.020  1.090
 A9A  C46  C47   single    1.525  0.020  1.525
 A9A  C46  C48   single    1.525  0.020  1.525
 A9A  C46  H46   single    0.970  0.020  1.090
 A9A  C47  H471  single    0.970  0.020  1.090
 A9A  C47  H472  single    0.970  0.020  1.090
 A9A  C47  H473  single    0.970  0.020  1.090
 A9A  C48  H481  single    0.970  0.020  1.090
 A9A  C48  H482  single    0.970  0.020  1.090
 A9A  C48  H483  single    0.970  0.020  1.090
 A9A  C49  C50   single    1.511  0.020  1.511
 A9A  C49  H491  single    0.970  0.020  1.090
 A9A  C49  H492  single    0.970  0.020  1.090
 A9A  C50  C51   single    1.518  0.020  1.518
 A9A  C50  H501  single    0.970  0.020  1.090
 A9A  C50  H502  single    0.970  0.020  1.090
 A9A  C51  O52   single    1.407  0.020  1.407
 A9A  C51  H51   single    0.970  0.020  1.090
 A9A  O52  H52   single    0.850  0.020  0.980
 A9A  C53  C54   single    1.526  0.020  1.526
 A9A  C53  H531  single    0.970  0.020  1.090
 A9A  C53  H532  single    0.970  0.020  1.090
 A9A  C54  C55   single    1.526  0.020  1.526
 A9A  C54  H541  single    0.970  0.020  1.090
 A9A  C54  H542  single    0.970  0.020  1.090
 A9A  C55  N56   single    1.442  0.020  1.442
 A9A  C55  H551  single    0.970  0.020  1.090
 A9A  C55  H552  single    0.970  0.020  1.090
 A9A  N56  C57   single    1.357  0.020  1.357
 A9A  N56  H56   single    0.860  0.020  1.020
 A9A  C57  N58   single    1.370  0.020  1.370
 A9A  C57  N59   double    1.296  0.020  1.296
 A9A  N58  H581  single    0.890  0.020  1.040
 A9A  N58  H582  single    0.890  0.020  1.040
 A9A  N59  H59   single    0.890  0.020  1.040
 A9A  C60  H601  single    0.970  0.020  1.090
 A9A  C60  H602  single    0.970  0.020  1.090
 A9A  C60  H603  single    0.970  0.020  1.090
 A9A  C62  C63   single    1.530  0.020  1.530
 A9A  C62  H621  single    0.970  0.020  1.090
 A9A  C62  H622  single    0.970  0.020  1.090
 A9A  C63  C64   single    1.526  0.020  1.526
 A9A  C63  C65   single    1.526  0.020  1.526
 A9A  C63  H63   single    0.970  0.020  1.090
 A9A  C64  H641  single    0.970  0.020  1.090
 A9A  C64  H642  single    0.970  0.020  1.090
 A9A  C64  H643  single    0.970  0.020  1.090
 A9A  C65  H651  single    0.970  0.020  1.090
 A9A  C65  H652  single    0.970  0.020  1.090
 A9A  C65  H653  single    0.970  0.020  1.090
 A9A  O67  H67   single    0.850  0.020  0.980
 A9A  O68  S69   single    1.639  0.020  1.639
 A9A  S69  O70   deloc     1.459  0.020  1.459
 A9A  S69  O71   deloc     1.469  0.020  1.469
 A9A  S69  O72   deloc     1.467  0.020  1.467

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
 A9A  N23   C24  O66   122.76  3.000
 A9A  O66   C24  C25   122.18  3.000
 A9A  N23   C24  C25   115.02  3.000
 A9A  H25   C25  O67   107.27  3.000
 A9A  H25   C25  C26   107.78  3.000
 A9A  O67   C25  C26   114.40  3.000
 A9A  H25   C25  C24   108.54  3.000
 A9A  O67   C25  C24   111.95  3.000
 A9A  C26   C25  C24   106.70  3.000
 A9A  H262  C26  H261  106.96  3.000
 A9A  H262  C26  O68   112.58  3.000
 A9A  H261  C26  O68   108.72  3.000
 A9A  H262  C26  C25   109.38  3.000
 A9A  H261  C26  C25   109.88  3.000
 A9A  O68   C26  C25   109.26  3.000
 A9A  H67   O67  C25   111.13  3.000
 A9A  S69   O68  C26   120.42  3.000
 A9A  O72   S69  O71   113.20  3.000
 A9A  O72   S69  O70   114.00  3.000
 A9A  O71   S69  O70   114.96  3.000
 A9A  O72   S69  O68   105.74  3.000
 A9A  O71   S69  O68   106.13  3.000
 A9A  O70   S69  O68   101.24  3.000
 A9A  H23   N23  C22   118.11  3.000
 A9A  H23   N23  C24   119.56  3.000
 A9A  C22   N23  C24   121.57  3.000
 A9A  H22   C22  C21   110.17  3.000
 A9A  H22   C22  C62   109.96  3.000
 A9A  C21   C22  C62   109.05  3.000
 A9A  H22   C22  N23   109.31  3.000
 A9A  C62   C22  N23   108.90  3.000
 A9A  C21   C22  N23   109.43  3.000
 A9A  H622  C62  H621  106.77  3.000
 A9A  H622  C62  C63   109.07  3.000
 A9A  H621  C62  C63   108.98  3.000
 A9A  H622  C62  C22   108.08  3.000
 A9A  H621  C62  C22   107.67  3.000
 A9A  C63   C62  C22   115.89  3.000
 A9A  H63   C63  C65   108.14  3.000
 A9A  H63   C63  C64   107.42  3.000
 A9A  C65   C63  C64   110.41  3.000
 A9A  H63   C63  C62   108.94  3.000
 A9A  C65   C63  C62   112.44  3.000
 A9A  C64   C63  C62   109.35  3.000
 A9A  H643  C64  H642  107.62  3.000
 A9A  H643  C64  H641  107.68  3.000
 A9A  H642  C64  H641  107.76  3.000
 A9A  H643  C64  C63   111.47  3.000
 A9A  H642  C64  C63   110.96  3.000
 A9A  H641  C64  C63   111.17  3.000
 A9A  H653  C65  H652  106.88  3.000
 A9A  H653  C65  H651  107.70  3.000
 A9A  H652  C65  H651  107.65  3.000
 A9A  H653  C65  C63   110.71  3.000
 A9A  H652  C65  C63   112.85  3.000
 A9A  H651  C65  C63   110.81  3.000
 A9A  N20   C21  O61   124.12  3.000
 A9A  O61   C21  C22   121.10  3.000
 A9A  N20   C21  C22   114.66  3.000
 A9A  H20   N20  C17   117.94  3.000
 A9A  H20   N20  C21   118.76  3.000
 A9A  C17   N20  C21   122.77  3.000
 A9A  H17   C17  C18   109.40  3.000
 A9A  H17   C17  C16   108.77  3.000
 A9A  C18   C17  C16   110.21  3.000
 A9A  H17   C17  N20   106.51  3.000
 A9A  C18   C17  N20   111.12  3.000
 A9A  C16   C17  N20   110.73  3.000
 A9A  N15   C16  O35   125.16  3.000
 A9A  O35   C16  C17   122.09  3.000
 A9A  N15   C16  C17   112.72  3.000
 A9A  H18   C18  C60   107.85  3.000
 A9A  H18   C18  O19   102.83  3.000
 A9A  C60   C18  O19   111.51  3.000
 A9A  H18   C18  C17   107.46  3.000
 A9A  C60   C18  C17   116.14  3.000
 A9A  O19   C18  C17   110.09  3.000
 A9A  C1    O19  C18   119.16  3.000
 A9A  H603  C60  H602  107.19  3.000
 A9A  H603  C60  H601  108.59  3.000
 A9A  H602  C60  H601  108.01  3.000
 A9A  H603  C60  C18   109.40  3.000
 A9A  H602  C60  C18   109.13  3.000
 A9A  H601  C60  C18   114.28  3.000
 A9A  H15   N15  C14   118.47  3.000
 A9A  H15   N15  C16   116.75  3.000
 A9A  C14   N15  C16   124.78  3.000
 A9A  H14   C14  C53   108.62  3.000
 A9A  H14   C14  C13   106.59  3.000
 A9A  C53   C14  C13   112.07  3.000
 A9A  H14   C14  N15   107.02  3.000
 A9A  C53   C14  N15   112.17  3.000
 A9A  C13   C14  N15   110.08  3.000
 A9A  N12   C13  O34   123.71  3.000
 A9A  O34   C13  C14   121.46  3.000
 A9A  N12   C13  C14   114.81  3.000
 A9A  H532  C53  H531  106.22  3.000
 A9A  H532  C53  C54   110.38  3.000
 A9A  H531  C53  C54   109.03  3.000
 A9A  H532  C53  C14   107.51  3.000
 A9A  H531  C53  C14   110.85  3.000
 A9A  C54   C53  C14   112.66  3.000
 A9A  H542  C54  H541  106.28  3.000
 A9A  H542  C54  C55   109.79  3.000
 A9A  H541  C54  C55   108.79  3.000
 A9A  H542  C54  C53   110.01  3.000
 A9A  H541  C54  C53   110.38  3.000
 A9A  C55   C54  C53   111.43  3.000
 A9A  H552  C55  H551  104.88  3.000
 A9A  H552  C55  N56   107.64  3.000
 A9A  H551  C55  N56   109.63  3.000
 A9A  H552  C55  C54   109.18  3.000
 A9A  H551  C55  C54   110.77  3.000
 A9A  N56   C55  C54   114.26  3.000
 A9A  H56   N56  C57   114.13  3.000
 A9A  H56   N56  C55   117.13  3.000
 A9A  C57   N56  C55   126.92  3.000
 A9A  N59   C57  N58   124.00  3.000
 A9A  N59   C57  N56   119.02  3.000
 A9A  N58   C57  N56   116.82  3.000
 A9A  H582  N58  H581  112.29  3.000
 A9A  H582  N58  C57   116.05  3.000
 A9A  H581  N58  C57   119.12  3.000
 A9A  H59   N59  C57   110.50  3.000
 A9A  H12   N12  C11   115.69  3.000
 A9A  H12   N12  C13   119.36  3.000
 A9A  C11   N12  C13   124.88  3.000
 A9A  H11   C11  C49   108.39  3.000
 A9A  H11   C11  C10   104.79  3.000
 A9A  C49   C11  C10   114.33  3.000
 A9A  H11   C11  N12   107.65  3.000
 A9A  C49   C11  N12   110.78  3.000
 A9A  C10   C11  N12   110.52  3.000
 A9A  N9    C10  O33   121.83  3.000
 A9A  O33   C10  C11   118.97  3.000
 A9A  N9    C10  C11   119.02  3.000
 A9A  H492  C49  H491  107.26  3.000
 A9A  H492  C49  C50   110.16  3.000
 A9A  H491  C49  C50   111.41  3.000
 A9A  H492  C49  C11   110.59  3.000
 A9A  H491  C49  C11   109.55  3.000
 A9A  C50   C49  C11   107.88  3.000
 A9A  H502  C50  H501  106.52  3.000
 A9A  H502  C50  C51   108.35  3.000
 A9A  H501  C50  C51   108.98  3.000
 A9A  H502  C50  C49   111.50  3.000
 A9A  H501  C50  C49   110.39  3.000
 A9A  C51   C50  C49   110.95  3.000
 A9A  H51   C51  N9    108.02  3.000
 A9A  H51   C51  O52   109.58  3.000
 A9A  N9    C51  O52   108.31  3.000
 A9A  H51   C51  C50   106.84  3.000
 A9A  O52   C51  C50   112.15  3.000
 A9A  N9    C51  C50   111.85  3.000
 A9A  H52   O52  C51   107.60  3.000
 A9A  C8    N9   C51   119.46  3.000
 A9A  C51   N9   C10   123.70  3.000
 A9A  C8    N9   C10   115.95  3.000
 A9A  H8    C8   C45   107.77  3.000
 A9A  H8    C8   C7    107.17  3.000
 A9A  C45   C8   C7    112.28  3.000
 A9A  H8    C8   N9    106.06  3.000
 A9A  C45   C8   N9    112.75  3.000
 A9A  C7    C8   N9    110.41  3.000
 A9A  N6    C7   O32   120.98  3.000
 A9A  O32   C7   C8    121.62  3.000
 A9A  N6    C7   C8    117.37  3.000
 A9A  H452  C45  H451  103.57  3.000
 A9A  H452  C45  C46   108.08  3.000
 A9A  H451  C45  C46   110.42  3.000
 A9A  H452  C45  C8    108.97  3.000
 A9A  H451  C45  C8    110.39  3.000
 A9A  C46   C45  C8    114.77  3.000
 A9A  H46   C46  C48   107.61  3.000
 A9A  H46   C46  C47   107.76  3.000
 A9A  C48   C46  C47   110.46  3.000
 A9A  H46   C46  C45   109.30  3.000
 A9A  C48   C46  C45   112.17  3.000
 A9A  C47   C46  C45   109.41  3.000
 A9A  H473  C47  H472  107.81  3.000
 A9A  H473  C47  H471  107.52  3.000
 A9A  H472  C47  H471  107.70  3.000
 A9A  H473  C47  C46   111.42  3.000
 A9A  H472  C47  C46   111.24  3.000
 A9A  H471  C47  C46   110.97  3.000
 A9A  H483  C48  H482  107.80  3.000
 A9A  H483  C48  H481  106.92  3.000
 A9A  H482  C48  H481  107.57  3.000
 A9A  H483  C48  C46   112.67  3.000
 A9A  H482  C48  C46   110.97  3.000
 A9A  H481  C48  C46   110.68  3.000
 A9A  C44   N6   C5    115.60  3.000
 A9A  C44   N6   C7    125.65  3.000
 A9A  C5    N6   C7    117.98  3.000
 A9A  H5    C5   C36   105.62  3.000
 A9A  H5    C5   C4    104.10  3.000
 A9A  C36   C5   C4    116.73  3.000
 A9A  H5    C5   N6    105.52  3.000
 A9A  C36   C5   N6    114.37  3.000
 A9A  C4    C5   N6    109.29  3.000
 A9A  N3    C4   O31   121.22  3.000
 A9A  O31   C4   C5    119.87  3.000
 A9A  N3    C4   C5    118.72  3.000
 A9A  H362  C36  H361  107.56  3.000
 A9A  H362  C36  C37   109.02  3.000
 A9A  H361  C36  C37   109.96  3.000
 A9A  H362  C36  C5    107.70  3.000
 A9A  H361  C36  C5    111.07  3.000
 A9A  C37   C36  C5    111.40  3.000
 A9A  C43   C37  C38   117.76  3.000
 A9A  C43   C37  C36   120.95  3.000
 A9A  C38   C37  C36   121.27  3.000
 A9A  H38   C38  C39   118.91  3.000
 A9A  H38   C38  C37   119.61  3.000
 A9A  C39   C38  C37   121.48  3.000
 A9A  H43   C43  C42   118.71  3.000
 A9A  H43   C43  C37   119.69  3.000
 A9A  C42   C43  C37   121.60  3.000
 A9A  H39   C39  C40   120.30  3.000
 A9A  H39   C39  C38   119.72  3.000
 A9A  C40   C39  C38   119.98  3.000
 A9A  H42   C42  C40   119.78  3.000
 A9A  H42   C42  C43   120.38  3.000
 A9A  C40   C42  C43   119.84  3.000
 A9A  O41   C40  C42   117.83  3.000
 A9A  C42   C40  C39   119.34  3.000
 A9A  O41   C40  C39   122.83  3.000
 A9A  H443  C44  H442  108.49  3.000
 A9A  H443  C44  H441  108.41  3.000
 A9A  H442  C44  H441  106.78  3.000
 A9A  H443  C44  N6    111.61  3.000
 A9A  H442  C44  N6    111.85  3.000
 A9A  H441  C44  N6    109.53  3.000
 A9A  H3    N3   C2    119.05  3.000
 A9A  H3    N3   C4    120.04  3.000
 A9A  C2    N3   C4    118.50  3.000
 A9A  H2    C2   C28   107.16  3.000
 A9A  H2    C2   C1    108.30  3.000
 A9A  C28   C2   C1    111.91  3.000
 A9A  H2    C2   N3    108.61  3.000
 A9A  C28   C2   N3    112.48  3.000
 A9A  C1    C2   N3    108.25  3.000
 A9A  O27   C1   C2    123.35  3.000
 A9A  O27   C1   O19   124.97  3.000
 A9A  C2    C1   O19   111.67  3.000
 A9A  H28   C28  C30   107.59  3.000
 A9A  H28   C28  C29   107.55  3.000
 A9A  C30   C28  C29   111.36  3.000
 A9A  H28   C28  C2    105.50  3.000
 A9A  C30   C28  C2    114.17  3.000
 A9A  C29   C28  C2    110.26  3.000
 A9A  H293  C29  H292  107.81  3.000
 A9A  H293  C29  H291  107.77  3.000
 A9A  H292  C29  H291  107.32  3.000
 A9A  H293  C29  C28   111.44  3.000
 A9A  H292  C29  C28   110.25  3.000
 A9A  H291  C29  C28   112.05  3.000
 A9A  H303  C30  H302  108.09  3.000
 A9A  H303  C30  H301  107.42  3.000
 A9A  H302  C30  H301  106.84  3.000
 A9A  H303  C30  C28   112.28  3.000
 A9A  H302  C30  C28   112.42  3.000
 A9A  H301  C30  C28   109.52  3.000
 A9A  H41   O41  C40   110.31  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
 A9A  CONST_01  C40   C39  C38  C37     0.00   0.0  0
 A9A  CONST_02  C40   C42  C43  C37     0.00   0.0  0
 A9A  CONST_03  C42   C43  C37  C38     0.00   0.0  0
 A9A  CONST_04  C42   C40  C39  C38     0.00   0.0  0
 A9A  CONST_05  C39   C38  C37  C43     0.00   0.0  0
 A9A  CONST_06  C39   C40  C42  C43     0.00   0.0  0
 A9A  CONST_07  C14   N15  C16  C17   180.00   0.0  0
 A9A  CONST_08  C11   N12  C13  C14   180.00   0.0  0
 A9A  CONST_09  C5    N6   C7   C8    180.00   0.0  0
 A9A  CONST_10  C2    N3   C4   C5    180.00   0.0  0
 A9A  CONST_11  C39   C38  C37  C36   180.00   0.0  0
 A9A  CONST_12  C42   C43  C37  C36   180.00   0.0  0
 A9A  CONST_13  O41   C40  C39  C38   180.00   0.0  0
 A9A  CONST_14  O41   C40  C42  C43   180.00   0.0  0
 A9A  CONST_15  C14   N15  C16  O35     0.00   0.0  0
 A9A  CONST_16  C11   N12  C13  O34     0.00   0.0  0
 A9A  CONST_18  C5    N6   C7   O32     0.00   0.0  0
 A9A  CONST_19  C2    N3   C4   O31     0.00   0.0  0
 A9A  CONST_20  H39   C39  C38  C37   180.00   0.0  0
 A9A  CONST_21  H42   C42  C43  C37   180.00   0.0  0
 A9A  CONST_22  H43   C43  C37  C38   180.00   0.0  0
 A9A  CONST_23  H38   C38  C37  C43   180.00   0.0  0
 A9A  CONST_24  H15   N15  C16  C17     0.00   0.0  0
 A9A  CONST_25  H12   N12  C13  C14     0.00   0.0  0
 A9A  CONST_28  C17   N20  C21  C22   180.00   0.0  0
 A9A  CONST_29  C17   N20  C21  O61     0.00   0.0  0
 A9A  CONST_30  C22   N23  C24  C25   180.00   0.0  0
 A9A  CONST_31  C22   N23  C24  O66     0.00   0.0  0
 A9A  CONST_32  N58   C57  N56  C55     0.00   0.0  0
 A9A  CONST_33  N59   C57  N56  C55   180.00   0.0  0
 A9A  CONST_34  H23   N23  C24  C25     0.00   0.0  0
 A9A  CONST_35  H20   N20  C21  C22     0.00   0.0  0
 A9A  CONST_37  H582  N58  C57  N56   180.00   0.0  0
 A9A  CONST_38  H59   N59  C57  N56   180.00   0.0  0
 A9A  CONST_39  H56   N56  C57  N58   180.00   0.0  0
 A9A  Var_01    C2    C1   O19  C18  -169.78  30.0  1
 A9A  Var_02    C51   C50  C49  C11   -62.59  30.0  1
 A9A  Var_03    C38   C37  C36  C5     99.97  30.0  2
 A9A  Var_04    H441  C44  N6   C7   -125.40  30.0  3
 A9A  Var_05    C55   C54  C53  C14  -162.43  30.0  3
 A9A  Var_06    C47   C46  C45  C8    169.09  30.0  3
 A9A  Var_07    H291  C29  C28  C2     67.31  30.0  3
 A9A  Var_08    H301  C30  C28  C2   -177.84  30.0  3
 A9A  Var_09    O70   S69  O68  C26  -153.87  30.0  3
 A9A  Var_10    C64   C63  C62  C22   172.97  30.0  3
 A9A  Var_11    N56   C55  C54  C53  -169.87  30.0  3
 A9A  Var_12    C57   N56  C55  C54    87.82  30.0  3
 A9A  Var_13    H261  C26  O68  S69   104.14  30.0  1
 A9A  Var_14    H641  C64  C63  C62    63.31  30.0  3
 A9A  Var_15    H651  C65  C63  C62   -58.19  30.0  3
 A9A  Var_16    H471  C47  C46  C45    58.70  30.0  3
 A9A  Var_17    H481  C48  C46  C45   179.80  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
 A9A  chir_01  C25  C24  C26  O67  negativ
 A9A  chir_02  C22  N23  C62  C21  positiv
 A9A  chir_03  C17  N20  C18  C16  negativ
 A9A  chir_04  C18  O19  C17  C60  negativ
 A9A  chir_05  C14  N15  C53  C13  negativ
 A9A  chir_06  C11  N12  C49  C10  negativ
 A9A  chir_07  C51  O52  N9   C50  negativ
 A9A  chir_08  N9   C8   C10  C51  negativ
 A9A  chir_09  C8   N9   C45  C7   negativ
 A9A  chir_10  C5   N6   C36  C4   negativ
 A9A  chir_11  C2   N3   C1   C28  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
 A9A  plan-1   C55   0.020
 A9A  plan-1   N56   0.020
 A9A  plan-1   C57   0.020
 A9A  plan-1   N58   0.020
 A9A  plan-1   N59   0.020
 A9A  plan-1   H56   0.020
 A9A  plan-1   H581  0.020
 A9A  plan-1   H582  0.020
 A9A  plan-1   H59   0.020
 A9A  plan-2   C11   0.020
 A9A  plan-2   C10   0.020
 A9A  plan-2   O33   0.020
 A9A  plan-2   C51   0.020
 A9A  plan-2   N9    0.020
 A9A  plan-2   C8    0.020
 A9A  plan-3   O19   0.020
 A9A  plan-3   C2    0.020
 A9A  plan-3   C1    0.020
 A9A  plan-3   O27   0.020
 A9A  plan-4   C36   0.020
 A9A  plan-4   C37   0.020
 A9A  plan-4   C38   0.020
 A9A  plan-4   C43   0.020
 A9A  plan-4   C39   0.020
 A9A  plan-4   C42   0.020
 A9A  plan-4   C40   0.020
 A9A  plan-4   H38   0.020
 A9A  plan-4   H43   0.020
 A9A  plan-4   H39   0.020
 A9A  plan-4   H42   0.020
 A9A  plan-4   O41   0.020
 A9A  plan-5   C22   0.020
 A9A  plan-5   C21   0.020
 A9A  plan-5   O61   0.020
 A9A  plan-5   N20   0.020
 A9A  plan-5   C17   0.020
 A9A  plan-5   H20   0.020
 A9A  plan-6   C17   0.020
 A9A  plan-6   C16   0.020
 A9A  plan-6   O35   0.020
 A9A  plan-6   N15   0.020
 A9A  plan-6   C14   0.020
 A9A  plan-6   H15   0.020
 A9A  plan-7   C14   0.020
 A9A  plan-7   C13   0.020
 A9A  plan-7   O34   0.020
 A9A  plan-7   N12   0.020
 A9A  plan-7   C11   0.020
 A9A  plan-7   H12   0.020
 A9A  plan-8   C8    0.020
 A9A  plan-8   C7    0.020
 A9A  plan-8   O32   0.020
 A9A  plan-8   N6    0.020
 A9A  plan-8   C5    0.020
 A9A  plan-8   C44   0.020
 A9A  plan-9   C5    0.020
 A9A  plan-9   C4    0.020
 A9A  plan-9   O31   0.020
 A9A  plan-9   N3    0.020
 A9A  plan-9   C2    0.020
 A9A  plan-9   H3    0.020
 A9A  plan-10  C24   0.020
 A9A  plan-10  C25   0.020
 A9A  plan-10  O66   0.020
 A9A  plan-10  N23   0.020
 A9A  plan-10  C22   0.020
 A9A  plan-10  H23   0.020

