# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 21 22:23:11 2022
#   Inital geometry file: a 417 line input string
#   Ligand name: N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O
#
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
 J96  J96  'N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid'  ligand  187  91  .  2022-05-27  2022-05-27
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J96
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
 J96  O23  O  O      0  -0.438  -25.8517    9.4904   -6.5359
 J96  C12  C  C      0   0.508  -26.4029    8.5841   -7.1530
 J96  N2   N  NH1    0  -0.592  -25.8134    8.0215   -8.2246
 J96  C11  C  CH2    0  -0.360  -26.2680    6.9351   -9.0769
 J96  C10  C  CH2    0  -0.484  -27.4575    7.2446   -9.9777
 J96  C9   C  CH2    0  -0.441  -28.0141    5.9903  -10.6539
 J96  C8   C  CH2    0  -0.454  -27.0993    5.2849  -11.6768
 J96  C1   C  CH1    0  -0.281  -26.8268    3.8147  -11.3429
 J96  N    N  NH1    0  -0.558  -26.0727    3.6513  -10.1197
 J96  C2   C  C      0   0.682  -24.7460    3.9275  -10.0493
 J96  O6   O  O      0  -0.533  -24.0985    4.2906  -11.0322
 J96  N1   N  NH1    0  -0.680  -24.1790    3.7675   -8.8237
 J96  C3   C  CH1    0  -0.162  -22.8761    4.3142   -8.4931
 J96  C7   C  C      0   0.397  -22.4249    3.7288   -7.1381
 J96  O5   O  O      0  -0.521  -23.3293    3.4451   -6.3227
 J96  O4   O  OC    -1  -0.701  -21.1974    3.6764   -6.9375
 J96  C4   C  CH2    0  -0.456  -22.9052    5.8513   -8.4349
 J96  C5   C  CH2    0  -0.495  -21.5577    6.5468   -8.3991
 J96  C6   C  C      0   0.334  -21.6147    8.0852   -8.4960
 J96  O3   O  O      0  -0.485  -22.7303    8.6359   -8.6507
 J96  O2   O  OC    -1  -0.780  -20.5190    8.6749   -8.4349
 J96  C    C  C      0   0.378  -26.2351    2.9601  -12.5052
 J96  O1   O  OC    -1  -0.760  -26.3136    3.4362  -13.6551
 J96  O    O  O      0  -0.359  -25.8171    1.8306  -12.1924
 J96  C13  C  CH2    0  -0.657  -27.8030    8.1418   -6.7335
 J96  C14  C  CR6    0  -0.073  -28.0666    6.6633   -6.6661
 J96  C19  C  CR6    0   0.368  -27.2266    5.8303   -5.9120
 J96  C18  C  CR16   0  -0.371  -27.4202    4.4526   -5.9083
 J96  C17  C  CR16   0  -0.267  -28.4845    3.9031   -6.6162
 J96  C16  C  CR16   0  -0.291  -29.3533    4.7168   -7.3223
 J96  C15  C  CR16   0  -0.169  -29.1339    6.0898   -7.3387
 J96  O7   O  O2     0  -0.506  -26.2496    6.4586   -5.2285
 J96  C20  C  CH2    0  -0.157  -25.3014    5.6938   -4.5112
 J96  C21  C  CH2    0  -0.318  -24.4119    6.6674   -3.7545
 J96  N3   N  NH1    0  -0.568  -23.3815    5.9402   -3.0564
 J96  C22  C  C      0   0.565  -22.1022    5.8753   -3.4689
 J96  O22  O  O      0  -0.521  -21.6747    6.5214   -4.4133
 J96  C23  C  CH2    0  -0.615  -21.2166    4.9525   -2.6597
 J96  C24  C  CH2    0  -0.113  -20.0963    4.3742   -3.5049
 J96  O8   O  O2     0  -0.524  -19.3645    3.4763   -2.7067
 J96  C25  C  CH2    0  -0.171  -18.2838    2.9053   -3.3959
 J96  C26  C  CH2    0  -0.165  -17.5971    1.9296   -2.4612
 J96  O9   O  O2     0  -0.546  -16.4864    1.4014   -3.1379
 J96  C27  C  CH2    0  -0.161  -15.7565    0.4826   -2.3675
 J96  C28  C  CH2    0  -0.175  -14.5337    0.0846   -3.1698
 J96  O10  O  O2     0  -0.458  -13.7980   -0.8390   -2.4110
 J96  C29  C  CH2    0  -0.149  -12.5935   -1.2108   -3.0290
 J96  C30  C  CH2    0  -0.134  -11.8889   -2.2110   -2.1334
 J96  O11  O  O2     0  -0.423  -10.6565   -2.5120   -2.7342
 J96  C31  C  CH2    0  -0.190   -9.8930   -3.4503   -2.0204
 J96  C32  C  CH2    0  -0.171   -8.5696   -3.5923   -2.7464
 J96  O12  O  O2     0  -0.483   -7.7833   -4.5344   -2.0639
 J96  C33  C  CH2    0  -0.195   -6.5129   -4.6873   -2.6432
 J96  C34  C  CH2    0  -0.162   -5.7335   -5.7116   -1.8412
 J96  O13  O  O2     0  -0.513   -4.4583   -5.8046   -2.4221
 J96  C35  C  CH2    0  -0.154   -3.6164   -6.7418   -1.8018
 J96  C36  C  CH2    0  -0.206   -2.2913   -6.7065   -2.5381
 J96  O14  O  O2     0  -0.467   -1.4261   -7.6393   -1.9439
 J96  C37  C  CH2    0  -0.192   -0.1761   -7.6976   -2.5819
 J96  C38  C  CH2    0  -0.203    0.6708   -8.7427   -1.8820
 J96  O15  O  O2     0  -0.527    1.9047   -8.7922   -2.5495
 J96  C39  C  CH2    0  -0.196    2.8044   -9.7258   -2.0089
 J96  C40  C  CH2    0  -0.157    4.0558   -9.6933   -2.8648
 J96  O16  O  O2     0  -0.392    4.9829  -10.6042   -2.3315
 J96  C41  C  CH2    0  -0.161    6.1639  -10.6825   -3.0887
 J96  C42  C  CH2    0  -0.150    7.1003  -11.6695   -2.4174
 J96  O17  O  O2     0  -0.516    8.2612  -11.7420   -3.2040
 J96  C43  C  CH2    0  -0.138    9.2494  -12.5936   -2.6828
 J96  C44  C  CH2    0  -0.194   10.4030  -12.5983   -3.6666
 J96  O18  O  O2     0  -0.448   11.4306  -13.4005   -3.1436
 J96  C45  C  CH2    0  -0.177   12.5256  -13.5054   -4.0177
 J96  C46  C  CH2    0  -0.218   13.6107  -14.3143   -3.3330
 J96  O19  O  O2     0  -0.535   14.6758  -14.4367   -4.2403
 J96  C47  C  CH2    0  -0.158   15.7987  -15.0947   -3.7118
 J96  C48  C  CH2    0  -0.338   16.8421  -15.1940   -4.8163
 J96  N4   N  NH1    0  -0.578   18.0755  -15.7770   -4.3446
 J96  C49  C  C      0   0.561   18.3093  -17.0999   -4.2659
 J96  O21  O  O      0  -0.567   17.4844  -17.9405   -4.5948
 J96  C50  C  CH2    0  -0.543   19.6881  -17.4707   -3.7606
 J96  C51  C  CH2    0  -0.408   19.6796  -18.6520   -2.7994
 J96  C52  C  CH2    0  -0.411   21.0867  -19.0127   -2.3420
 J96  C53  C  CH2    0  -0.427   21.0966  -20.1637   -1.3465
 J96  C54  C  CR15   0  -0.390   22.4958  -20.5203   -0.8633
 J96  C57  C  C      0  -0.081   22.5310  -21.5497    0.2879
 J96  C56  C  C      0  -0.025   23.4150  -22.7555   -0.0862
 J96  C55  C  CH2    0  -0.548   23.3705  -22.8972   -1.6066
 J96  S    S  S2     0  -0.057   23.5449  -21.2045   -2.2122
 J96  N6   N  NR15   0  -0.574   21.2758  -22.2155    0.5589
 J96  C58  C  CR5    0   0.587   21.4608  -23.5323    0.8804
 J96  O20  O  O      0  -0.434   20.6143  -24.2938    1.3116
 J96  N5   N  NR15   0  -0.719   22.7728  -23.8293    0.6305
 J96  H22  H  HNH1   0   0.371  -24.8431    8.3080   -8.3632
 J96  H20  H  HCH2   0   0.247  -25.4160    6.6916   -9.7069
 J96  H21  H  HCH2   0   0.272  -26.4711    6.0362   -8.4939
 J96  H18  H  HCH2   0   0.249  -28.2595    7.7030   -9.3965
 J96  H19  H  HCH2   0   0.269  -27.1641    7.9850  -10.7283
 J96  H16  H  HCH2   0   0.179  -28.3032    5.2889   -9.8644
 J96  H17  H  HCH2   0   0.249  -28.9505    6.2649  -11.1452
 J96  H14  H  HCH2   0   0.226  -27.5680    5.3189  -12.6591
 J96  H15  H  HCH2   0   0.259  -26.1497    5.8149  -11.7827
 J96  H    H  HCH1   0   0.264  -27.8003    3.3523  -11.1335
 J96  H6   H  HNH1   0   0.383  -26.5730    3.4284   -9.2759
 J96  H7   H  HNH1   0   0.349  -24.7598    3.5751   -8.0214
 J96  H1   H  HCH1   0   0.205  -22.1614    4.0054   -9.2588
 J96  H8   H  HCH2   0   0.218  -23.4378    6.2034   -9.3179
 J96  H9   H  HCH2   0   0.227  -23.5111    6.1467   -7.5723
 J96  H10  H  HCH2   0   0.154  -21.0069    6.2841   -7.4949
 J96  H11  H  HCH2   0   0.215  -20.9368    6.1851   -9.2281
 J96  H23  H  HCH2   0   0.242  -27.9783    8.5978   -5.7570
 J96  H24  H  HCH2   0   0.298  -28.5244    8.6010   -7.4140
 J96  H28  H  HCR6   0   0.246  -26.7610    3.7948   -5.3580
 J96  H27  H  HCR6   0   0.271  -28.6251    2.8299   -6.6068
 J96  H26  H  HCR6   0   0.221  -30.1892    4.2931   -7.8625
 J96  H25  H  HCR6   0   0.266  -29.7926    6.7296   -7.9150
 J96  H29  H  HCH2   0   0.186  -25.7997    5.0224   -3.8020
 J96  H30  H  HCH2   0   0.266  -24.6970    5.0823   -5.1909
 J96  H31  H  HCH2   0   0.229  -23.9450    7.3691   -4.4437
 J96  H32  H  HCH2   0   0.270  -25.0032    7.2433   -3.0408
 J96  H33  H  HNH1   0   0.392  -23.6661    5.3616   -2.2816
 J96  H34  H  HCH2   0   0.304  -20.7979    5.5217   -1.8234
 J96  H35  H  HCH2   0   0.245  -21.8087    4.1458   -2.2213
 J96  H36  H  HCH2   0   0.178  -20.5107    3.8613   -4.3825
 J96  H37  H  HCH2   0   0.233  -19.4490    5.1776   -3.8774
 J96  H38  H  HCH2   0   0.244  -18.6256    2.3820   -4.3002
 J96  H39  H  HCH2   0   0.186  -17.5689    3.6758   -3.7180
 J96  H40  H  HCH2   0   0.188  -17.2903    2.4500   -1.5427
 J96  H41  H  HCH2   0   0.248  -18.2960    1.1346   -2.1660
 J96  H42  H  HCH2   0   0.244  -15.4480    0.9287   -1.4115
 J96  H43  H  HCH2   0   0.243  -16.3611   -0.4045   -2.1323
 J96  H44  H  HCH2   0   0.230  -14.8416   -0.3478   -4.1324
 J96  H45  H  HCH2   0   0.180  -13.9326    0.9770   -3.3939
 J96  H46  H  HCH2   0   0.180  -12.7774   -1.6527   -4.0183
 J96  H47  H  HCH2   0   0.159  -11.9487   -0.3341   -3.1841
 J96  H48  H  HCH2   0   0.137  -11.7454   -1.7769   -1.1341
 J96  H49  H  HCH2   0   0.183  -12.5052   -3.1129   -2.0143
 J96  H50  H  HCH2   0   0.204   -9.7228   -3.1160   -0.9876
 J96  H51  H  HCH2   0   0.201  -10.4053   -4.4212   -1.9689
 J96  H52  H  HCH2   0   0.169   -8.7481   -3.9048   -3.7851
 J96  H53  H  HCH2   0   0.208   -8.0646   -2.6167   -2.7866
 J96  H54  H  HCH2   0   0.197   -6.5950   -5.0126   -3.6899
 J96  H55  H  HCH2   0   0.281   -5.9688   -3.7319   -2.6472
 J96  H56  H  HCH2   0   0.193   -5.6682   -5.3901   -0.7923
 J96  H57  H  HCH2   0   0.258   -6.2513   -6.6805   -1.8569
 J96  H58  H  HCH2   0   0.195   -3.4668   -6.4949   -0.7415
 J96  H59  H  HCH2   0   0.190   -4.0457   -7.7523   -1.8464
 J96  H60  H  HCH2   0   0.271   -2.4542   -6.9374   -3.6005
 J96  H61  H  HCH2   0   0.214   -1.8677   -5.6934   -2.4905
 J96  H62  H  HCH2   0   0.253   -0.2887   -7.9553   -3.6445
 J96  H63  H  HCH2   0   0.165    0.3288   -6.7219   -2.5417
 J96  H64  H  HCH2   0   0.202    0.8030   -8.4677   -0.8263
 J96  H65  H  HCH2   0   0.238    0.1646   -9.7177   -1.9084
 J96  H66  H  HCH2   0   0.191    3.0504   -9.4743   -0.9679
 J96  H67  H  HCH2   0   0.234    2.3760  -10.7377   -2.0105
 J96  H68  H  HCH2   0   0.115    3.7976   -9.9499   -3.9020
 J96  H69  H  HCH2   0   0.187    4.4718   -8.6760   -2.8806
 J96  H70  H  HCH2   0   0.216    5.9500  -11.0052   -4.1175
 J96  H71  H  HCH2   0   0.229    6.6485   -9.6984   -3.1589
 J96  H72  H  HCH2   0   0.188    7.3328  -11.3266   -1.3996
 J96  H73  H  HCH2   0   0.212    6.6134  -12.6510   -2.3330
 J96  H74  H  HCH2   0   0.239    9.5915  -12.2412   -1.6998
 J96  H75  H  HCH2   0   0.163    8.8660  -13.6151   -2.5511
 J96  H76  H  HCH2   0   0.186   10.0565  -12.9790   -4.6376
 J96  H77  H  HCH2   0   0.241   10.7564  -11.5709   -3.8336
 J96  H78  H  HCH2   0   0.220   12.2290  -13.9875   -4.9599
 J96  H79  H  HCH2   0   0.209   12.9137  -12.5106   -4.2780
 J96  H80  H  HCH2   0   0.254   13.9293  -13.8019   -2.4145
 J96  H81  H  HCH2   0   0.228   13.2193  -15.2991   -3.0424
 J96  H82  H  HCH2   0   0.174   16.2109  -14.5422   -2.8559
 J96  H83  H  HCH2   0   0.243   15.5366  -16.0995   -3.3541
 J96  H84  H  HCH2   0   0.217   16.4496  -15.7842   -5.6454
 J96  H85  H  HCH2   0   0.281   17.0666  -14.1998   -5.2036
 J96  H86  H  HNH1   0   0.420   18.7845  -15.1457   -4.0110
 J96  H87  H  HCH2   0   0.257   20.3022  -17.7174   -4.6336
 J96  H88  H  HCH2   0   0.245   20.1693  -16.6106   -3.2881
 J96  H89  H  HCH2   0   0.195   19.0630  -18.4115   -1.9281
 J96  H90  H  HCH2   0   0.167   19.2168  -19.5170   -3.2797
 J96  H91  H  HCH2   0   0.243   21.6944  -19.2718   -3.2148
 J96  H92  H  HCH2   0   0.233   21.5600  -18.1358   -1.8873
 J96  H93  H  HCH2   0   0.229   20.4904  -19.8760   -0.4804
 J96  H94  H  HCH2   0   0.265   20.6168  -21.0426   -1.7843
 J96  H2   H  HCR5   0   0.323   22.9916  -19.6076   -0.5267
 J96  H4   H  H      0   0.264   22.9082  -21.0579    1.1900
 J96  H3   H  H      0   0.292   24.4452  -22.6085    0.2385
 J96  H96  H  HCH2   0   0.238   24.1890  -23.5056   -1.9898
 J96  H95  H  HCH2   0   0.285   22.4275  -23.3382   -1.9352
 J96  H98  H  HNR5   0   0.408   20.5156  -21.7189    0.9964
 J96  H97  H  HNR5   0   0.358   23.0444  -24.7889    0.4818

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
 J96  O23  C12  double    1.227  0.020  1.227
 J96  C12  N2   single    1.346  0.020  1.346
 J96  C12  C13  single    1.527  0.020  1.527
 J96  N2   C11  single    1.454  0.020  1.454
 J96  C11  C10  single    1.524  0.020  1.524
 J96  C10  C9   single    1.530  0.020  1.530
 J96  C9   C8   single    1.543  0.020  1.543
 J96  C8   C1   single    1.532  0.020  1.532
 J96  C1   N    single    1.446  0.020  1.446
 J96  C1   C    single    1.559  0.020  1.559
 J96  N    C2   single    1.357  0.020  1.357
 J96  C2   O6   double    1.232  0.020  1.232
 J96  C2   N1   single    1.360  0.020  1.360
 J96  N1   C3   single    1.451  0.020  1.451
 J96  C3   C7   single    1.543  0.020  1.543
 J96  C3   C4   single    1.539  0.020  1.539
 J96  C7   O5   deloc     1.250  0.020  1.250
 J96  C7   O4   deloc     1.245  0.020  1.245
 J96  C4   C5   single    1.517  0.020  1.517
 J96  C5   C6   single    1.542  0.020  1.542
 J96  C6   O3   deloc     1.254  0.020  1.254
 J96  C6   O2   deloc     1.246  0.020  1.246
 J96  C    O1   deloc     1.247  0.020  1.247
 J96  C    O    deloc     1.244  0.020  1.244
 J96  C13  C14  single    1.503  0.020  1.503
 J96  C14  C19  aromatic  1.403  0.020  1.403
 J96  C14  C15  aromatic  1.386  0.020  1.386
 J96  C19  C18  aromatic  1.391  0.020  1.391
 J96  C19  O7   single    1.348  0.020  1.348
 J96  C18  C17  aromatic  1.391  0.020  1.391
 J96  C17  C16  aromatic  1.384  0.020  1.384
 J96  C16  C15  aromatic  1.390  0.020  1.390
 J96  O7   C20  single    1.414  0.020  1.414
 J96  C20  C21  single    1.520  0.020  1.520
 J96  C21  N3   single    1.442  0.020  1.442
 J96  N3   C22  single    1.346  0.020  1.346
 J96  C22  O22  double    1.221  0.020  1.221
 J96  C22  C23  single    1.513  0.020  1.513
 J96  C23  C24  single    1.518  0.020  1.518
 J96  C24  O8   single    1.407  0.020  1.407
 J96  O8   C25  single    1.403  0.020  1.403
 J96  C25  C26  single    1.516  0.020  1.516
 J96  C26  O9   single    1.404  0.020  1.404
 J96  O9   C27  single    1.404  0.020  1.404
 J96  C27  C28  single    1.516  0.020  1.516
 J96  C28  O10  single    1.404  0.020  1.404
 J96  O10  C29  single    1.404  0.020  1.404
 J96  C29  C30  single    1.516  0.020  1.516
 J96  C30  O11  single    1.404  0.020  1.404
 J96  O11  C31  single    1.405  0.020  1.405
 J96  C31  C32  single    1.516  0.020  1.516
 J96  C32  O12  single    1.404  0.020  1.404
 J96  O12  C33  single    1.405  0.020  1.405
 J96  C33  C34  single    1.517  0.020  1.517
 J96  C34  O13  single    1.404  0.020  1.404
 J96  O13  C35  single    1.404  0.020  1.404
 J96  C35  C36  single    1.516  0.020  1.516
 J96  C36  O14  single    1.404  0.020  1.404
 J96  O14  C37  single    1.405  0.020  1.405
 J96  C37  C38  single    1.516  0.020  1.516
 J96  C38  O15  single    1.404  0.020  1.404
 J96  O15  C39  single    1.405  0.020  1.405
 J96  C39  C40  single    1.517  0.020  1.517
 J96  C40  O16  single    1.405  0.020  1.405
 J96  O16  C41  single    1.405  0.020  1.405
 J96  C41  C42  single    1.517  0.020  1.517
 J96  C42  O17  single    1.404  0.020  1.404
 J96  O17  C43  single    1.405  0.020  1.405
 J96  C43  C44  single    1.516  0.020  1.516
 J96  C44  O18  single    1.405  0.020  1.405
 J96  O18  C45  single    1.405  0.020  1.405
 J96  C45  C46  single    1.517  0.020  1.517
 J96  C46  O19  single    1.404  0.020  1.404
 J96  O19  C47  single    1.405  0.020  1.405
 J96  C47  C48  single    1.523  0.020  1.523
 J96  C48  N4   single    1.444  0.020  1.444
 J96  N4   C49  single    1.346  0.020  1.346
 J96  C49  O21  double    1.223  0.020  1.223
 J96  C49  C50  single    1.515  0.020  1.515
 J96  C50  C51  single    1.523  0.020  1.523
 J96  C51  C52  single    1.523  0.020  1.523
 J96  C52  C53  single    1.522  0.020  1.522
 J96  C53  C54  single    1.523  0.020  1.523
 J96  C54  C57  single    1.545  0.020  1.545
 J96  C54  S    single    1.841  0.020  1.841
 J96  C57  C56  single    1.541  0.020  1.541
 J96  C57  N6   single    1.446  0.020  1.446
 J96  C56  C55  single    1.528  0.020  1.528
 J96  C56  N5   single    1.442  0.020  1.442
 J96  C55  S    single    1.806  0.020  1.806
 J96  N6   C58  single    1.368  0.020  1.368
 J96  C58  O20  double    1.218  0.020  1.218
 J96  C58  N5   single    1.368  0.020  1.368
 J96  N2   H22  single    0.860  0.020  1.020
 J96  C11  H20  single    0.970  0.020  1.090
 J96  C11  H21  single    0.970  0.020  1.090
 J96  C10  H18  single    0.970  0.020  1.090
 J96  C10  H19  single    0.970  0.020  1.090
 J96  C9   H16  single    0.970  0.020  1.090
 J96  C9   H17  single    0.970  0.020  1.090
 J96  C8   H14  single    0.970  0.020  1.090
 J96  C8   H15  single    0.970  0.020  1.090
 J96  C1   H    single    0.970  0.020  1.090
 J96  N    H6   single    0.860  0.020  1.020
 J96  N1   H7   single    0.890  0.020  1.040
 J96  C3   H1   single    0.970  0.020  1.090
 J96  C4   H8   single    0.970  0.020  1.090
 J96  C4   H9   single    0.970  0.020  1.090
 J96  C5   H10  single    0.970  0.020  1.090
 J96  C5   H11  single    0.970  0.020  1.090
 J96  C13  H23  single    0.970  0.020  1.090
 J96  C13  H24  single    0.970  0.020  1.090
 J96  C18  H28  single    0.930  0.020  1.080
 J96  C17  H27  single    0.930  0.020  1.080
 J96  C16  H26  single    0.930  0.020  1.080
 J96  C15  H25  single    0.930  0.020  1.080
 J96  C20  H29  single    0.970  0.020  1.090
 J96  C20  H30  single    0.970  0.020  1.090
 J96  C21  H31  single    0.970  0.020  1.090
 J96  C21  H32  single    0.970  0.020  1.090
 J96  N3   H33  single    0.860  0.020  1.020
 J96  C23  H34  single    0.970  0.020  1.090
 J96  C23  H35  single    0.970  0.020  1.090
 J96  C24  H36  single    0.970  0.020  1.090
 J96  C24  H37  single    0.970  0.020  1.090
 J96  C25  H38  single    0.970  0.020  1.090
 J96  C25  H39  single    0.970  0.020  1.090
 J96  C26  H40  single    0.970  0.020  1.090
 J96  C26  H41  single    0.970  0.020  1.090
 J96  C27  H42  single    0.970  0.020  1.090
 J96  C27  H43  single    0.970  0.020  1.090
 J96  C28  H44  single    0.970  0.020  1.090
 J96  C28  H45  single    0.970  0.020  1.090
 J96  C29  H46  single    0.970  0.020  1.090
 J96  C29  H47  single    0.970  0.020  1.090
 J96  C30  H48  single    0.970  0.020  1.090
 J96  C30  H49  single    0.970  0.020  1.090
 J96  C31  H50  single    0.970  0.020  1.090
 J96  C31  H51  single    0.970  0.020  1.090
 J96  C32  H52  single    0.970  0.020  1.090
 J96  C32  H53  single    0.970  0.020  1.090
 J96  C33  H54  single    0.970  0.020  1.090
 J96  C33  H55  single    0.970  0.020  1.090
 J96  C34  H56  single    0.970  0.020  1.090
 J96  C34  H57  single    0.970  0.020  1.090
 J96  C35  H58  single    0.970  0.020  1.090
 J96  C35  H59  single    0.970  0.020  1.090
 J96  C36  H60  single    0.970  0.020  1.090
 J96  C36  H61  single    0.970  0.020  1.090
 J96  C37  H62  single    0.970  0.020  1.090
 J96  C37  H63  single    0.970  0.020  1.090
 J96  C38  H64  single    0.970  0.020  1.090
 J96  C38  H65  single    0.970  0.020  1.090
 J96  C39  H66  single    0.970  0.020  1.090
 J96  C39  H67  single    0.970  0.020  1.090
 J96  C40  H68  single    0.970  0.020  1.090
 J96  C40  H69  single    0.970  0.020  1.090
 J96  C41  H70  single    0.970  0.020  1.090
 J96  C41  H71  single    0.970  0.020  1.090
 J96  C42  H72  single    0.970  0.020  1.090
 J96  C42  H73  single    0.970  0.020  1.090
 J96  C43  H74  single    0.970  0.020  1.090
 J96  C43  H75  single    0.970  0.020  1.090
 J96  C44  H76  single    0.970  0.020  1.090
 J96  C44  H77  single    0.970  0.020  1.090
 J96  C45  H78  single    0.970  0.020  1.090
 J96  C45  H79  single    0.970  0.020  1.090
 J96  C46  H80  single    0.970  0.020  1.090
 J96  C46  H81  single    0.970  0.020  1.090
 J96  C47  H82  single    0.970  0.020  1.090
 J96  C47  H83  single    0.970  0.020  1.090
 J96  C48  H84  single    0.970  0.020  1.090
 J96  C48  H85  single    0.970  0.020  1.090
 J96  N4   H86  single    0.860  0.020  1.020
 J96  C50  H87  single    0.970  0.020  1.090
 J96  C50  H88  single    0.970  0.020  1.090
 J96  C51  H89  single    0.970  0.020  1.090
 J96  C51  H90  single    0.970  0.020  1.090
 J96  C52  H91  single    0.970  0.020  1.090
 J96  C52  H92  single    0.970  0.020  1.090
 J96  C53  H93  single    0.970  0.020  1.090
 J96  C53  H94  single    0.970  0.020  1.090
 J96  C54  H2   single    0.970  0.020  1.090
 J96  C57  H4   single    0.970  0.020  1.090
 J96  C56  H3   single    0.970  0.020  1.090
 J96  C55  H96  single    0.970  0.020  1.090
 J96  C55  H95  single    0.970  0.020  1.090
 J96  N6   H98  single    0.890  0.020  1.040
 J96  N5   H97  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
 J96  C13  C12  N2   119.94  3.000
 J96  C13  C12  O23  119.18  3.000
 J96  N2   C12  O23  120.81  3.000
 J96  H22  N2   C11  115.29  3.000
 J96  H22  N2   C12  114.01  3.000
 J96  C11  N2   C12  129.94  3.000
 J96  H21  C11  H20  105.73  3.000
 J96  H21  C11  C10  109.76  3.000
 J96  H20  C11  C10  108.34  3.000
 J96  H21  C11  N2   111.15  3.000
 J96  H20  C11  N2   105.19  3.000
 J96  C10  C11  N2   116.03  3.000
 J96  H19  C10  H18  106.14  3.000
 J96  H19  C10  C9   110.43  3.000
 J96  H18  C10  C9   108.20  3.000
 J96  H19  C10  C11  109.49  3.000
 J96  H18  C10  C11  110.13  3.000
 J96  C9   C10  C11  112.26  3.000
 J96  H17  C9   H16  105.01  3.000
 J96  H17  C9   C8   108.97  3.000
 J96  H16  C9   C8   109.98  3.000
 J96  H17  C9   C10  107.73  3.000
 J96  H16  C9   C10  107.61  3.000
 J96  C8   C9   C10  116.88  3.000
 J96  H15  C8   H14  105.75  3.000
 J96  H15  C8   C1   109.39  3.000
 J96  H14  C8   C1   107.64  3.000
 J96  H15  C8   C9   110.97  3.000
 J96  H14  C8   C9   109.18  3.000
 J96  C1   C8   C9   113.56  3.000
 J96  H    C1   C    104.35  3.000
 J96  H    C1   N    104.68  3.000
 J96  C    C1   N    111.76  3.000
 J96  H    C1   C8   106.74  3.000
 J96  C    C1   C8   115.53  3.000
 J96  N    C1   C8   112.67  3.000
 J96  H6   N    C2   119.20  3.000
 J96  H6   N    C1   118.37  3.000
 J96  C2   N    C1   122.05  3.000
 J96  N1   C2   O6   122.32  3.000
 J96  N1   C2   N    115.49  3.000
 J96  O6   C2   N    122.18  3.000
 J96  H7   N1   C3   114.04  3.000
 J96  H7   N1   C2   119.94  3.000
 J96  C3   N1   C2   122.37  3.000
 J96  H1   C3   C4   108.75  3.000
 J96  H1   C3   C7   108.48  3.000
 J96  C4   C3   C7   110.57  3.000
 J96  H1   C3   N1   108.74  3.000
 J96  C4   C3   N1   111.59  3.000
 J96  C7   C3   N1   108.64  3.000
 J96  O4   C7   O5   126.77  3.000
 J96  O4   C7   C3   116.46  3.000
 J96  O5   C7   C3   116.56  3.000
 J96  H9   C4   H8   106.31  3.000
 J96  H9   C4   C5   110.45  3.000
 J96  H8   C4   C5   107.77  3.000
 J96  H9   C4   C3   108.05  3.000
 J96  H8   C4   C3   107.54  3.000
 J96  C5   C4   C3   116.24  3.000
 J96  H11  C5   H10  105.14  3.000
 J96  H11  C5   C6   107.59  3.000
 J96  H10  C5   C6   108.12  3.000
 J96  H11  C5   C4   109.50  3.000
 J96  H10  C5   C4   110.96  3.000
 J96  C6   C5   C4   115.02  3.000
 J96  O2   C6   O3   125.50  3.000
 J96  O2   C6   C5   115.88  3.000
 J96  O3   C6   C5   118.60  3.000
 J96  O    C    O1   126.84  3.000
 J96  O    C    C1   115.95  3.000
 J96  O1   C    C1   117.01  3.000
 J96  H24  C13  H23  105.99  3.000
 J96  H24  C13  C14  108.99  3.000
 J96  H23  C13  C14  110.03  3.000
 J96  H24  C13  C12  108.21  3.000
 J96  H23  C13  C12  105.78  3.000
 J96  C14  C13  C12  117.25  3.000
 J96  C15  C14  C19  118.44  3.000
 J96  C15  C14  C13  121.35  3.000
 J96  C19  C14  C13  120.20  3.000
 J96  O7   C19  C18  124.14  3.000
 J96  O7   C19  C14  115.45  3.000
 J96  C18  C19  C14  120.41  3.000
 J96  H28  C18  C17  119.00  3.000
 J96  H28  C18  C19  121.25  3.000
 J96  C17  C18  C19  119.75  3.000
 J96  H27  C17  C16  120.38  3.000
 J96  H27  C17  C18  119.12  3.000
 J96  C16  C17  C18  120.50  3.000
 J96  H26  C16  C15  120.18  3.000
 J96  H26  C16  C17  120.64  3.000
 J96  C15  C16  C17  119.18  3.000
 J96  H25  C15  C16  119.55  3.000
 J96  H25  C15  C14  118.80  3.000
 J96  C16  C15  C14  121.63  3.000
 J96  C20  O7   C19  119.43  3.000
 J96  H30  C20  H29  108.07  3.000
 J96  H30  C20  C21  110.08  3.000
 J96  H29  C20  C21  109.65  3.000
 J96  H30  C20  O7   110.92  3.000
 J96  H29  C20  O7   110.77  3.000
 J96  C21  C20  O7   107.36  3.000
 J96  H32  C21  H31  107.83  3.000
 J96  H32  C21  N3   109.68  3.000
 J96  H31  C21  N3   108.97  3.000
 J96  H32  C21  C20  110.27  3.000
 J96  H31  C21  C20  110.40  3.000
 J96  N3   C21  C20  109.64  3.000
 J96  H33  N3   C22  118.45  3.000
 J96  H33  N3   C21  117.39  3.000
 J96  C22  N3   C21  123.73  3.000
 J96  C23  C22  O22  122.08  3.000
 J96  C23  C22  N3   114.94  3.000
 J96  O22  C22  N3   122.98  3.000
 J96  H35  C23  H34  106.53  3.000
 J96  H35  C23  C24  110.01  3.000
 J96  H34  C23  C24  109.94  3.000
 J96  H35  C23  C22  110.35  3.000
 J96  H34  C23  C22  108.37  3.000
 J96  C24  C23  C22  111.50  3.000
 J96  H37  C24  H36  107.07  3.000
 J96  H37  C24  O8   110.69  3.000
 J96  H36  C24  O8   110.59  3.000
 J96  H37  C24  C23  110.21  3.000
 J96  H36  C24  C23  110.15  3.000
 J96  O8   C24  C23  108.13  3.000
 J96  C25  O8   C24  112.44  3.000
 J96  H39  C25  H38  107.15  3.000
 J96  H39  C25  C26  109.71  3.000
 J96  H38  C25  C26  109.99  3.000
 J96  H39  C25  O8   111.07  3.000
 J96  H38  C25  O8   110.99  3.000
 J96  C26  C25  O8   107.94  3.000
 J96  H41  C26  H40  107.19  3.000
 J96  H41  C26  O9   111.13  3.000
 J96  H40  C26  O9   111.11  3.000
 J96  H41  C26  C25  110.07  3.000
 J96  H40  C26  C25  109.69  3.000
 J96  O9   C26  C25  107.66  3.000
 J96  C27  O9   C26  113.15  3.000
 J96  H43  C27  H42  107.21  3.000
 J96  H43  C27  C28  110.19  3.000
 J96  H42  C27  C28  109.91  3.000
 J96  H43  C27  O9   111.09  3.000
 J96  H42  C27  O9   110.96  3.000
 J96  C28  C27  O9   107.51  3.000
 J96  H45  C28  H44  107.10  3.000
 J96  H45  C28  O10  110.97  3.000
 J96  H44  C28  O10  111.19  3.000
 J96  H45  C28  C27  109.63  3.000
 J96  H44  C28  C27  109.93  3.000
 J96  O10  C28  C27  108.03  3.000
 J96  C29  O10  C28  112.70  3.000
 J96  H47  C29  H46  106.97  3.000
 J96  H47  C29  C30  109.68  3.000
 J96  H46  C29  C30  110.13  3.000
 J96  H47  C29  O10  110.75  3.000
 J96  H46  C29  O10  111.05  3.000
 J96  C30  C29  O10  108.26  3.000
 J96  H49  C30  H48  107.39  3.000
 J96  H49  C30  O11  111.27  3.000
 J96  H48  C30  O11  111.05  3.000
 J96  H49  C30  C29  110.17  3.000
 J96  H48  C30  C29  109.71  3.000
 J96  O11  C30  C29  107.26  3.000
 J96  C31  O11  C30  113.76  3.000
 J96  H51  C31  H50  107.27  3.000
 J96  H51  C31  C32  110.28  3.000
 J96  H50  C31  C32  110.08  3.000
 J96  H51  C31  O11  111.14  3.000
 J96  H50  C31  O11  111.01  3.000
 J96  C32  C31  O11  107.08  3.000
 J96  H53  C32  H52  107.00  3.000
 J96  H53  C32  O12  110.86  3.000
 J96  H52  C32  O12  111.07  3.000
 J96  H53  C32  C31  109.59  3.000
 J96  H52  C32  C31  109.71  3.000
 J96  O12  C32  C31  108.59  3.000
 J96  C33  O12  C32  112.27  3.000
 J96  H55  C33  H54  106.90  3.000
 J96  H55  C33  C34  109.54  3.000
 J96  H54  C33  C34  110.00  3.000
 J96  H55  C33  O12  110.76  3.000
 J96  H54  C33  O12  110.94  3.000
 J96  C34  C33  O12  108.67  3.000
 J96  H57  C34  H56  107.44  3.000
 J96  H57  C34  O13  111.32  3.000
 J96  H56  C34  O13  111.11  3.000
 J96  H57  C34  C33  110.23  3.000
 J96  H56  C34  C33  109.74  3.000
 J96  O13  C34  C33  107.01  3.000
 J96  C35  O13  C34  113.95  3.000
 J96  H59  C35  H58  107.40  3.000
 J96  H59  C35  C36  110.07  3.000
 J96  H58  C35  C36  110.14  3.000
 J96  H59  C35  O13  111.20  3.000
 J96  H58  C35  O13  110.97  3.000
 J96  C36  C35  O13  107.09  3.000
 J96  H61  C36  H60  107.01  3.000
 J96  H61  C36  O14  110.89  3.000
 J96  H60  C36  O14  111.14  3.000
 J96  H61  C36  C35  109.71  3.000
 J96  H60  C36  C35  109.56  3.000
 J96  O14  C36  C35  108.51  3.000
 J96  C37  O14  C36  112.57  3.000
 J96  H63  C37  H62  106.89  3.000
 J96  H63  C37  C38  109.77  3.000
 J96  H62  C37  C38  109.98  3.000
 J96  H63  C37  O14  110.81  3.000
 J96  H62  C37  O14  110.95  3.000
 J96  C38  C37  O14  108.42  3.000
 J96  H65  C38  H64  107.49  3.000
 J96  H65  C38  O15  111.23  3.000
 J96  H64  C38  O15  111.09  3.000
 J96  H65  C38  C37  110.07  3.000
 J96  H64  C38  C37  109.76  3.000
 J96  O15  C38  C37  107.20  3.000
 J96  C39  O15  C38  113.79  3.000
 J96  H67  C39  H66  107.43  3.000
 J96  H67  C39  C40  109.91  3.000
 J96  H66  C39  C40  110.18  3.000
 J96  H67  C39  O15  111.21  3.000
 J96  H66  C39  O15  110.85  3.000
 J96  C40  C39  O15  107.28  3.000
 J96  H69  C40  H68  106.94  3.000
 J96  H69  C40  O16  110.84  3.000
 J96  H68  C40  O16  111.22  3.000
 J96  H69  C40  C39  109.89  3.000
 J96  H68  C40  C39  109.49  3.000
 J96  O16  C40  C39  108.45  3.000
 J96  C41  O16  C40  112.72  3.000
 J96  H71  C41  H70  106.79  3.000
 J96  H71  C41  C42  109.79  3.000
 J96  H70  C41  C42  110.08  3.000
 J96  H71  C41  O16  110.79  3.000
 J96  H70  C41  O16  110.93  3.000
 J96  C42  C41  O16  108.46  3.000
 J96  H73  C42  H72  107.54  3.000
 J96  H73  C42  O17  111.30  3.000
 J96  H72  C42  O17  111.10  3.000
 J96  H73  C42  C41  109.97  3.000
 J96  H72  C42  C41  109.72  3.000
 J96  O17  C42  C41  107.22  3.000
 J96  C43  O17  C42  113.89  3.000
 J96  H75  C43  H74  107.43  3.000
 J96  H75  C43  C44  109.90  3.000
 J96  H74  C43  C44  110.16  3.000
 J96  H75  C43  O17  111.26  3.000
 J96  H74  C43  O17  110.88  3.000
 J96  C44  C43  O17  107.24  3.000
 J96  H77  C44  H76  106.91  3.000
 J96  H77  C44  O18  110.80  3.000
 J96  H76  C44  O18  111.21  3.000
 J96  H77  C44  C43  109.90  3.000
 J96  H76  C44  C43  109.54  3.000
 J96  O18  C44  C43  108.47  3.000
 J96  C45  O18  C44  112.41  3.000
 J96  H79  C45  H78  106.82  3.000
 J96  H79  C45  C46  109.69  3.000
 J96  H78  C45  C46  110.25  3.000
 J96  H79  C45  O18  110.79  3.000
 J96  H78  C45  O18  110.84  3.000
 J96  C46  C45  O18  108.45  3.000
 J96  H81  C46  H80  107.46  3.000
 J96  H81  C46  O19  111.28  3.000
 J96  H80  C46  O19  111.15  3.000
 J96  H81  C46  C45  110.03  3.000
 J96  H80  C46  C45  109.64  3.000
 J96  O19  C46  C45  107.30  3.000
 J96  C47  O19  C46  113.83  3.000
 J96  H83  C47  H82  107.20  3.000
 J96  H83  C47  C48  109.89  3.000
 J96  H82  C47  C48  109.92  3.000
 J96  H83  C47  O19  111.12  3.000
 J96  H82  C47  O19  110.93  3.000
 J96  C48  C47  O19  107.78  3.000
 J96  H85  C48  H84  107.30  3.000
 J96  H85  C48  N4   107.96  3.000
 J96  H84  C48  N4   109.71  3.000
 J96  H85  C48  C47  109.84  3.000
 J96  H84  C48  C47  109.88  3.000
 J96  N4   C48  C47  112.02  3.000
 J96  H86  N4   C49  118.36  3.000
 J96  H86  N4   C48  117.19  3.000
 J96  C49  N4   C48  124.38  3.000
 J96  C50  C49  O21  122.38  3.000
 J96  C50  C49  N4   114.73  3.000
 J96  O21  C49  N4   122.88  3.000
 J96  H88  C50  H87  105.96  3.000
 J96  H88  C50  C51  109.88  3.000
 J96  H87  C50  C51  109.36  3.000
 J96  H88  C50  C49  110.63  3.000
 J96  H87  C50  C49  107.43  3.000
 J96  C51  C50  C49  113.29  3.000
 J96  H90  C51  H89  106.58  3.000
 J96  H90  C51  C52  109.63  3.000
 J96  H89  C51  C52  109.49  3.000
 J96  H90  C51  C50  109.82  3.000
 J96  H89  C51  C50  109.59  3.000
 J96  C52  C51  C50  111.60  3.000
 J96  H92  C52  H91  106.30  3.000
 J96  H92  C52  C53  109.34  3.000
 J96  H91  C52  C53  109.82  3.000
 J96  H92  C52  C51  109.52  3.000
 J96  H91  C52  C51  109.24  3.000
 J96  C53  C52  C51  112.43  3.000
 J96  H94  C53  H93  106.56  3.000
 J96  H94  C53  C54  110.01  3.000
 J96  H93  C53  C54  108.60  3.000
 J96  H94  C53  C52  110.08  3.000
 J96  H93  C53  C52  108.36  3.000
 J96  C54  C53  C52  113.00  3.000
 J96  H2   C54  S    106.13  3.000
 J96  H2   C54  C57  108.48  3.000
 J96  S    C54  C57  106.59  3.000
 J96  H2   C54  C53  108.62  3.000
 J96  S    C54  C53  112.22  3.000
 J96  C57  C54  C53  114.42  3.000
 J96  H4   C57  N6   110.58  3.000
 J96  H4   C57  C56  110.72  3.000
 J96  N6   C57  C56  100.55  3.000
 J96  H4   C57  C54  108.82  3.000
 J96  N6   C57  C54  115.25  3.000
 J96  C56  C57  C54  110.70  3.000
 J96  H3   C56  N5   111.92  3.000
 J96  H3   C56  C55  109.66  3.000
 J96  N5   C56  C55  114.37  3.000
 J96  H3   C56  C57  111.36  3.000
 J96  N5   C56  C57  101.92  3.000
 J96  C55  C56  C57  107.31  3.000
 J96  H95  C55  H96  108.51  3.000
 J96  H95  C55  S    111.17  3.000
 J96  H96  C55  S    109.44  3.000
 J96  H95  C55  C56  111.24  3.000
 J96  H96  C55  C56  112.33  3.000
 J96  S    C55  C56  104.12  3.000
 J96  C55  S    C54   92.73  3.000
 J96  H98  N6   C58  118.31  3.000
 J96  H98  N6   C57  120.60  3.000
 J96  C58  N6   C57  111.69  3.000
 J96  N5   C58  O20  126.55  3.000
 J96  N5   C58  N6   107.20  3.000
 J96  O20  C58  N6   126.24  3.000
 J96  H97  N5   C58  119.46  3.000
 J96  H97  N5   C56  121.03  3.000
 J96  C58  N5   C56  110.86  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
 J96  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 J96  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 J96  CONST_03  C16  C15  C14  C19     0.00   0.0  0
 J96  CONST_04  C16  C17  C18  C19     0.00   0.0  0
 J96  CONST_05  C15  C14  C19  C18     0.00   0.0  0
 J96  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 J96  CONST_07  N5   C58  N6   C57     0.00   0.0  0
 J96  CONST_08  N6   C58  N5   C56     0.00   0.0  0
 J96  CONST_09  C18  C19  C14  C13   180.00   0.0  0
 J96  CONST_10  C16  C15  C14  C13   180.00   0.0  0
 J96  CONST_11  O7   C19  C18  C17   180.00   0.0  0
 J96  CONST_12  O7   C19  C14  C15   180.00   0.0  0
 J96  CONST_13  O20  C58  N6   C57   180.00   0.0  0
 J96  CONST_14  O20  C58  N5   C56   180.00   0.0  0
 J96  CONST_15  H28  C18  C19  C14   180.00   0.0  0
 J96  CONST_16  H26  C16  C15  C14   180.00   0.0  0
 J96  CONST_17  H25  C15  C14  C19   180.00   0.0  0
 J96  CONST_18  H27  C17  C18  C19   180.00   0.0  0
 J96  CONST_21  C11  N2   C12  O23   180.00   0.0  0
 J96  CONST_22  C13  C12  N2   C11     0.00   0.0  0
 J96  CONST_23  O6   C2   N    C1      0.00   0.0  0
 J96  CONST_25  O22  C22  N3   C21     0.00   0.0  0
 J96  CONST_26  C23  C22  N3   C21   180.00   0.0  0
 J96  CONST_27  O21  C49  N4   C48     0.00   0.0  0
 J96  CONST_28  C50  C49  N4   C48   180.00   0.0  0
 J96  CONST_29  N1   C2   N    C1    180.00   0.0  0
 J96  CONST_31  H22  N2   C12  O23     0.00   0.0  0
 J96  CONST_32  H6   N    C2   O6    180.00   0.0  0
 J96  CONST_33  H7   N1   C2   O6    180.00   0.0  0
 J96  CONST_34  H33  N3   C22  O22   180.00   0.0  0
 J96  CONST_35  H86  N4   C49  O21   180.00   0.0  0
 J96  Var_01    C56  C55  S    C54   -38.43  30.0  1
 J96  Var_02    C19  C14  C13  C12    53.25  30.0  2
 J96  Var_03    C14  C13  C12  O23  -136.10  30.0  3
 J96  Var_04    C21  C20  O7   C19  -175.20  30.0  3
 J96  Var_05    C54  C53  C52  C51  -179.07  30.0  3
 J96  Var_06    C10  C11  N2   C12    69.80  30.0  3
 J96  Var_07    C9   C10  C11  N2   -170.18  30.0  3
 J96  Var_08    C8   C9   C10  C11   -66.05  30.0  3
 J96  Var_09    C1   C8   C9   C10   122.98  30.0  3
 J96  Var_10    C6   C5   C4   C3    173.64  30.0  3
 J96  Var_11    O3   C6   C5   C4     -2.93  30.0  3
 J96  Var_12    N3   C21  C20  O7   -177.14  30.0  3
 J96  Var_13    C22  N3   C21  C20   103.74  30.0  3
 J96  Var_14    C24  C23  C22  N3    150.76  30.0  3
 J96  Var_15    O8   C24  C23  C22  -176.86  30.0  3
 J96  Var_16    C26  C25  O8   C24  -178.27  30.0  3
 J96  Var_17    O9   C26  C25  O8   -177.72  30.0  3
 J96  Var_18    C28  C27  O9   C26  -175.37  30.0  3
 J96  Var_19    O10  C28  C27  O9   -179.77  30.0  3
 J96  Var_20    C30  C29  O10  C28  -179.63  30.0  3
 J96  Var_21    O11  C30  C29  O10  -176.83  30.0  3
 J96  Var_22    C32  C31  O11  C30  -176.32  30.0  3
 J96  Var_23    O12  C32  C31  O11  -179.51  30.0  3
 J96  Var_24    C34  C33  O12  C32   179.66  30.0  3
 J96  Var_25    O13  C34  C33  O12  -178.11  30.0  3
 J96  Var_26    C36  C35  O13  C34  -179.54  30.0  3
 J96  Var_27    O14  C36  C35  O13  -179.76  30.0  3
 J96  Var_28    C38  C37  O14  C36  -179.15  30.0  3
 J96  Var_29    O15  C38  C37  O14   179.24  30.0  3
 J96  Var_30    C40  C39  O15  C38   177.95  30.0  3
 J96  Var_31    O16  C40  C39  O15   179.04  30.0  3
 J96  Var_32    C42  C41  O16  C40   179.04  30.0  3
 J96  Var_33    O17  C42  C41  O16   179.17  30.0  3
 J96  Var_34    C44  C43  O17  C42   177.98  30.0  3
 J96  Var_35    O18  C44  C43  O17   177.62  30.0  3
 J96  Var_36    C46  C45  O18  C44   176.54  30.0  3
 J96  Var_37    O19  C46  C45  O18   178.34  30.0  3
 J96  Var_38    C48  C47  O19  C46   178.05  30.0  3
 J96  Var_39    N4   C48  C47  O19   176.05  30.0  3
 J96  Var_40    C49  N4   C48  C47    84.68  30.0  3
 J96  Var_41    C51  C50  C49  N4    139.36  30.0  3
 J96  Var_42    C52  C51  C50  C49   178.63  30.0  3
 J96  Var_43    C53  C52  C51  C50   178.21  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
 J96  chir_01  C1   C8   N    C    positiv
 J96  chir_02  C3   N1   C7   C4   positiv
 J96  chir_03  C54  C53  C57  S    negativ
 J96  chir_04  C57  N6   C56  C54  negativ
 J96  chir_05  C56  N5   C57  C55  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
 J96  plan-1  C13  0.020
 J96  plan-1  C14  0.020
 J96  plan-1  C19  0.020
 J96  plan-1  C18  0.020
 J96  plan-1  C17  0.020
 J96  plan-1  C16  0.020
 J96  plan-1  C15  0.020
 J96  plan-1  O7   0.020
 J96  plan-1  H28  0.020
 J96  plan-1  H27  0.020
 J96  plan-1  H26  0.020
 J96  plan-1  H25  0.020
 J96  plan-2  C57  0.020
 J96  plan-2  C56  0.020
 J96  plan-2  N6   0.020
 J96  plan-2  C58  0.020
 J96  plan-2  O20  0.020
 J96  plan-2  N5   0.020
 J96  plan-2  H98  0.020
 J96  plan-2  H97  0.020
 J96  plan-3  C3   0.020
 J96  plan-3  C7   0.020
 J96  plan-3  O5   0.020
 J96  plan-3  O4   0.020
 J96  plan-4  C5   0.020
 J96  plan-4  C6   0.020
 J96  plan-4  O3   0.020
 J96  plan-4  O2   0.020
 J96  plan-5  C1   0.020
 J96  plan-5  C    0.020
 J96  plan-5  O1   0.020
 J96  plan-5  O    0.020
 J96  plan-6  O23  0.020
 J96  plan-6  C12  0.020
 J96  plan-6  N2   0.020
 J96  plan-6  C11  0.020
 J96  plan-6  C13  0.020
 J96  plan-6  H22  0.020
 J96  plan-7  C1   0.020
 J96  plan-7  N    0.020
 J96  plan-7  C2   0.020
 J96  plan-7  O6   0.020
 J96  plan-7  N1   0.020
 J96  plan-7  C3   0.020
 J96  plan-7  H6   0.020
 J96  plan-7  H7   0.020
 J96  plan-8  C21  0.020
 J96  plan-8  N3   0.020
 J96  plan-8  C22  0.020
 J96  plan-8  O22  0.020
 J96  plan-8  C23  0.020
 J96  plan-8  H33  0.020
 J96  plan-9  C48  0.020
 J96  plan-9  N4   0.020
 J96  plan-9  C49  0.020
 J96  plan-9  O21  0.020
 J96  plan-9  C50  0.020
 J96  plan-9  H86  0.020

