# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 09:19:45 2020
#   Inital geometry file: a 271 line input string
#   Ligand name: (2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)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
 A70  A70  (2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide  ligand  123  53  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A70
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
 A70  N1    N  NT    0  -0.488    5.5881  -0.5774   1.9101
 A70  C     C  C     0   0.715    4.4618  -1.3348   1.8069
 A70  O     O  O     0  -0.507    4.2678  -2.3316   2.4905
 A70  C2    C  CH2   0  -0.311    6.5010  -0.7805   3.0195
 A70  C3    C  CH2   0  -0.280    7.7866  -1.4471   2.5629
 A70  N4    N  NT    0  -0.414    8.4030  -0.6737   1.5029
 A70  CM    C  CH3   0  -0.518    9.6712  -1.2358   1.0984
 A70  C5    C  CH2   0  -0.267    7.4956  -0.5408   0.3829
 A70  C6    C  CH2   0  -0.343    6.1983   0.1363   0.8003
 A70  C1    C  CH2   0  -0.375    3.1190   0.4877   0.8453
 A70  C21   C  CH2   0  -0.276    2.6301   0.8227  -0.5372
 A70  N     N  NT    0  -0.535    3.5375  -0.9021   0.8675
 A70  C31   C  CH1   0  -0.128    2.4766  -1.8381   0.5353
 A70  C4    C  C     0   0.553    1.3186  -1.2139  -0.2385
 A70  O1    O  O     0  -0.472    0.2764  -1.8426  -0.3047
 A70  C'    C  CH2   0  -0.556    3.0435  -2.9797  -0.3428
 A70  C1'   C  CR6   0   0.166    2.1641  -4.1951  -0.4140
 A70  C2'   C  CR16  0  -0.299    1.5049  -4.5586  -1.5833
 A70  C3'   C  CR16  0  -0.248    0.7130  -5.6984  -1.6317
 A70  C4'   C  CR16  0  -0.274    0.5651  -6.4925  -0.5029
 A70  C5'   C  CR16  0  -0.241    1.2201  -6.1410   0.6715
 A70  C6'   C  CR16  0  -0.310    2.0149  -5.0048   0.7112
 A70  C11   C  CH1   0  -0.251    0.5271   0.5149  -1.7682
 A70  N2    N  NT    0  -0.459    1.5431  -0.0668  -0.9157
 A70  C7    C  C     0   0.594   -0.5328   1.2076  -0.8988
 A70  O2    O  O     0  -0.469   -0.5585   1.0667   0.3112
 A70  C22   C  CH2   0  -0.426   -0.0694  -0.4275  -2.8222
 A70  C32   C  CH2   0  -0.418    0.9949  -1.1450  -3.6407
 A70  C41   C  CH2   0  -0.432    0.3966  -2.1077  -4.6587
 A70  C51   C  CH3   0  -0.665    1.4582  -2.8479  -5.4603
 A70  C12   C  CH1   0   0.054   -3.7774   2.5195  -1.2854
 A70  C23   C  CH1   0  -0.132   -2.3294   2.9032  -0.9521
 A70  C33   C  CH2   0  -0.412   -1.9962   4.3497  -1.3202
 A70  C1'1  C  CH1   0  -0.225   -0.5867   4.7900  -0.9255
 A70  C2'1  C  CH2   0  -0.412   -0.2881   6.2022  -1.4338
 A70  C3'1  C  CH2   0  -0.431    1.1294   6.6437  -1.0815
 A70  C4'1  C  CH2   0  -0.427    1.3868   6.5534   0.4190
 A70  C5'1  C  CH2   0  -0.430    1.0768   5.1563   0.9441
 A70  C6'1  C  CH2   0  -0.431   -0.3403   4.7239   0.5822
 A70  N21   N  NH1   0  -0.648   -1.3873   1.9926  -1.5814
 A70  O11   O  OH1   0  -0.663   -4.0732   2.7258  -2.6532
 A70  C13   C  CH2   0  -0.457   -4.0933   1.0993  -0.8117
 A70  C24   C  CH1   0  -0.368   -5.5657   0.8537  -0.4638
 A70  C8    C  C     0   0.567   -5.6940  -0.5074   0.2019
 A70  O3    O  O     0  -0.505   -5.2134  -1.5225  -0.2895
 A70  C1'2  C  CH1   0  -0.227   -6.5641   1.0055  -1.6325
 A70  C2'2  C  CH3   0  -0.652   -6.3101   0.0715  -2.8112
 A70  C3'2  C  CH3   0  -0.662   -8.0059   0.8618  -1.1497
 A70  C14   C  CH2   0  -0.245   -6.6298  -1.6981   2.1532
 A70  N3    N  NH1   0  -0.636   -6.3687  -0.5145   1.3625
 A70  C25   C  CH2   0  -0.451   -7.9374  -1.5604   2.9182
 A70  C34   C  CH2   0  -0.424   -8.2116  -2.7593   3.8164
 A70  C42   C  CH3   0  -0.661   -9.5208  -2.6268   4.5818
 A70  H21   H  HCH2  0   0.240    6.7375   0.1974   3.4508
 A70  H22   H  HCH2  0   0.261    6.0194  -1.3759   3.7906
 A70  H31   H  HCH2  0   0.241    8.4765  -1.5091   3.4079
 A70  H32   H  HCH2  0   0.196    7.5685  -2.4807   2.2415
 A70  HM1   H  HCH3  0   0.193    9.5869  -2.2588   0.6999
 A70  HM2   H  HCH3  0   0.234   10.1246  -0.6137   0.3254
 A70  HM3   H  HCH3  0   0.234   10.3541  -1.2649   1.9485
 A70  H51   H  HCH2  0   0.244    7.9688   0.0652  -0.3936
 A70  H52   H  HCH2  0   0.193    7.2554  -1.5200  -0.0691
 A70  H61   H  HCH2  0   0.271    5.5318   0.1568  -0.0578
 A70  H62   H  HCH2  0   0.243    6.3983   1.1706   1.0960
 A70  H11   H  HCH2  0   0.295    3.9373   1.1496   1.1146
 A70  H12   H  HCH2  0   0.264    2.3152   0.6641   1.5720
 A70  H211  H  HCH2  0   0.251    2.2604   1.8501  -0.5359
 A70  H221  H  HCH2  0   0.257    3.4474   0.7694  -1.2626
 A70  H3    H  HCH1  0   0.276    2.0380  -2.2650   1.4428
 A70  H'1   H  HCH2  0   0.257    3.2528  -2.5904  -1.3422
 A70  H'2   H  HCH2  0   0.274    4.0058  -3.2750   0.0776
 A70  H2'   H  HCR6  0   0.238    1.6074  -3.9456  -2.4709
 A70  H3'   H  HCR6  0   0.250    0.2096  -5.9651  -2.5525
 A70  H4'   H  HCR6  0   0.252   -0.0524  -7.3808  -0.5377
 A70  H5'   H  HCR6  0   0.251    1.1157  -6.7565   1.5561
 A70  H6'   H  HCR6  0   0.245    2.5321  -4.7395   1.6270
 A70  H1    H  HCH1  0   0.289    1.0388   1.3031  -2.3317
 A70  H212  H  HCH2  0   0.248   -0.7393  -1.1488  -2.3587
 A70  H222  H  HCH2  0   0.232   -0.6792   0.1737  -3.5018
 A70  H311  H  HCH2  0   0.219    1.6245  -0.4095  -4.1531
 A70  H321  H  HCH2  0   0.219    1.6629  -1.7004  -2.9769
 A70  H41   H  HCH2  0   0.214   -0.2385  -2.8312  -4.1367
 A70  H42   H  HCH2  0   0.222   -0.2631  -1.5605  -5.3389
 A70  H511  H  HCH3  0   0.221    2.0869  -2.1536  -6.0201
 A70  H521  H  HCH3  0   0.215    2.1141  -3.4272  -4.8068
 A70  H53   H  HCH3  0   0.230    1.0100  -3.5403  -6.1737
 A70  H121  H  HCH1  0   0.231   -4.4157   3.2225  -0.7377
 A70  H2    H  HCH1  0   0.262   -2.2213   2.7776   0.1250
 A70  H312  H  HCH2  0   0.228   -2.1269   4.4866  -2.3984
 A70  H322  H  HCH2  0   0.224   -2.7307   5.0028  -0.8362
 A70  H1'   H  HCH1  0   0.202    0.1299   4.1161  -1.4146
 A70  H2'1  H  HCH2  0   0.222   -0.4371   6.2477  -2.5169
 A70  H2'2  H  HCH2  0   0.204   -1.0074   6.9030  -0.9921
 A70  H3'1  H  HCH2  0   0.207    1.8470   6.0055  -1.6088
 A70  H3'2  H  HCH2  0   0.224    1.3051   7.6627  -1.4357
 A70  H4'1  H  HCH2  0   0.224    2.4213   6.8252   0.6434
 A70  H4'2  H  HCH2  0   0.207    0.7549   7.2822   0.9384
 A70  H5'1  H  HCH2  0   0.205    1.7896   4.4417   0.5154
 A70  H5'2  H  HCH2  0   0.225    1.2160   5.1174   2.0274
 A70  H6'1  H  HCH2  0   0.204   -1.0622   5.3780   1.0870
 A70  H6'2  H  HCH2  0   0.235   -0.5164   3.7160   0.9628
 A70  HN22  H  HNH1  0   0.394   -1.1994   2.1438  -2.5614
 A70  HO1   H  HOH1  0   0.438   -3.7273   1.9844  -3.1602
 A70  H122  H  HCH2  0   0.231   -3.7380   0.3700  -1.5452
 A70  H13   H  HCH2  0   0.250   -3.5071   0.9051   0.0917
 A70  H24   H  HCH1  0   0.247   -5.8416   1.6186   0.2721
 A70  H1'1  H  HCH1  0   0.239   -6.4446   2.0303  -1.9931
 A70  H2'3  H  HCH3  0   0.220   -6.5063  -0.9696  -2.5548
 A70  H2'4  H  HCH3  0   0.223   -6.9689   0.3360  -3.6402
 A70  H2'5  H  HCH3  0   0.216   -5.2868   0.1338  -3.1805
 A70  H3'3  H  HCH3  0   0.224   -8.2166   1.5204  -0.3048
 A70  H3'4  H  HCH3  0   0.231   -8.7029   1.1191  -1.9488
 A70  H3'5  H  HCH3  0   0.220   -8.2311  -0.1604  -0.8382
 A70  H111  H  HCH2  0   0.236   -6.6756  -2.5613   1.4888
 A70  H123  H  HCH2  0   0.227   -5.8060  -1.8774   2.8530
 A70  HN21  H  HNH1  0   0.393   -6.6936   0.3654   1.7298
 A70  H213  H  HCH2  0   0.223   -7.9106  -0.6511   3.5289
 A70  H223  H  HCH2  0   0.225   -8.7583  -1.4346   2.2053
 A70  H313  H  HCH2  0   0.218   -8.2291  -3.6714   3.2125
 A70  H323  H  HCH2  0   0.217   -7.3864  -2.8777   4.5250
 A70  H411  H  HCH3  0   0.228   -9.6893  -3.4856   5.2325
 A70  H421  H  HCH3  0   0.218   -9.5207  -1.7325   5.2075
 A70  H43   H  HCH3  0   0.218  -10.3724  -2.5538   3.9031

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
 A70  N1    C     single    1.361  0.020  1.361
 A70  N1    C2    single    1.451  0.020  1.451
 A70  N1    C6    single    1.454  0.020  1.454
 A70  C     O     double    1.224  0.020  1.224
 A70  C2    C3    single    1.518  0.020  1.518
 A70  C2    H21   single    0.970  0.020  1.090
 A70  C2    H22   single    0.970  0.020  1.090
 A70  C3    N4    single    1.450  0.020  1.450
 A70  C3    H31   single    0.970  0.020  1.090
 A70  C3    H32   single    0.970  0.020  1.090
 A70  N4    CM    single    1.445  0.020  1.445
 A70  N4    C5    single    1.448  0.020  1.448
 A70  CM    HM1   single    0.970  0.020  1.090
 A70  CM    HM2   single    0.970  0.020  1.090
 A70  CM    HM3   single    0.970  0.020  1.090
 A70  C5    C6    single    1.522  0.020  1.522
 A70  C5    H51   single    0.970  0.020  1.090
 A70  C5    H52   single    0.970  0.020  1.090
 A70  C6    H61   single    0.970  0.020  1.090
 A70  C6    H62   single    0.970  0.020  1.090
 A70  C1    C21   single    1.504  0.020  1.504
 A70  C1    N     single    1.452  0.020  1.452
 A70  C1    H11   single    0.970  0.020  1.090
 A70  C1    H12   single    0.970  0.020  1.090
 A70  C21   H211  single    0.970  0.020  1.090
 A70  C21   H221  single    0.970  0.020  1.090
 A70  N2    C21   single    1.455  0.020  1.455
 A70  N     C31   single    1.453  0.020  1.453
 A70  C31   C4    single    1.526  0.020  1.526
 A70  C31   C'    single    1.548  0.020  1.548
 A70  C31   H3    single    0.970  0.020  1.090
 A70  C4    O1    double    1.219  0.020  1.219
 A70  C'    C1'   single    1.502  0.020  1.502
 A70  C'    H'1   single    0.970  0.020  1.090
 A70  C'    H'2   single    0.970  0.020  1.090
 A70  C1'   C2'   aromatic  1.391  0.020  1.391
 A70  C1'   C6'   aromatic  1.394  0.020  1.394
 A70  C2'   C3'   aromatic  1.389  0.020  1.389
 A70  C2'   H2'   single    0.930  0.020  1.080
 A70  C3'   C4'   aromatic  1.388  0.020  1.388
 A70  C3'   H3'   single    0.930  0.020  1.080
 A70  C4'   C5'   aromatic  1.390  0.020  1.390
 A70  C4'   H4'   single    0.930  0.020  1.080
 A70  C5'   C6'   aromatic  1.387  0.020  1.387
 A70  C5'   H5'   single    0.930  0.020  1.080
 A70  C6'   H6'   single    0.930  0.020  1.080
 A70  C11   N2    single    1.448  0.020  1.448
 A70  C11   C7    single    1.536  0.020  1.536
 A70  C11   C22   single    1.535  0.020  1.535
 A70  C11   H1    single    0.970  0.020  1.090
 A70  C7    O2    double    1.218  0.020  1.218
 A70  C22   C32   single    1.522  0.020  1.522
 A70  C22   H212  single    0.970  0.020  1.090
 A70  C22   H222  single    0.970  0.020  1.090
 A70  C32   C41   single    1.524  0.020  1.524
 A70  C32   H311  single    0.970  0.020  1.090
 A70  C32   H321  single    0.970  0.020  1.090
 A70  C41   C51   single    1.522  0.020  1.522
 A70  C41   H41   single    0.970  0.020  1.090
 A70  C41   H42   single    0.970  0.020  1.090
 A70  C51   H511  single    0.970  0.020  1.090
 A70  C51   H521  single    0.970  0.020  1.090
 A70  C51   H53   single    0.970  0.020  1.090
 A70  C12   C23   single    1.535  0.020  1.535
 A70  C12   O11   single    1.415  0.020  1.415
 A70  C12   H121  single    0.970  0.020  1.090
 A70  C23   C33   single    1.529  0.020  1.529
 A70  C23   N21   single    1.454  0.020  1.454
 A70  C23   H2    single    0.970  0.020  1.090
 A70  C33   C1'1  single    1.529  0.020  1.529
 A70  C33   H312  single    0.970  0.020  1.090
 A70  C33   H322  single    0.970  0.020  1.090
 A70  C1'1  C2'1  single    1.530  0.020  1.530
 A70  C1'1  C6'1  single    1.529  0.020  1.529
 A70  C1'1  H1'   single    0.970  0.020  1.090
 A70  C2'1  C3'1  single    1.526  0.020  1.526
 A70  C2'1  H2'1  single    0.970  0.020  1.090
 A70  C2'1  H2'2  single    0.970  0.020  1.090
 A70  C3'1  C4'1  single    1.525  0.020  1.525
 A70  C3'1  H3'1  single    0.970  0.020  1.090
 A70  C3'1  H3'2  single    0.970  0.020  1.090
 A70  C4'1  C5'1  single    1.524  0.020  1.524
 A70  C4'1  H4'1  single    0.970  0.020  1.090
 A70  C4'1  H4'2  single    0.970  0.020  1.090
 A70  C5'1  C6'1  single    1.525  0.020  1.525
 A70  C5'1  H5'1  single    0.970  0.020  1.090
 A70  C5'1  H5'2  single    0.970  0.020  1.090
 A70  C6'1  H6'1  single    0.970  0.020  1.090
 A70  C6'1  H6'2  single    0.970  0.020  1.090
 A70  N21   HN22  single    0.890  0.020  1.040
 A70  O11   HO1   single    0.850  0.020  0.980
 A70  C13   C24   single    1.533  0.020  1.533
 A70  C13   H122  single    0.970  0.020  1.090
 A70  C13   H13   single    0.970  0.020  1.090
 A70  C24   C8    single    1.521  0.020  1.521
 A70  C24   C1'2  single    1.545  0.020  1.545
 A70  C24   H24   single    0.970  0.020  1.090
 A70  C8    O3    double    1.226  0.020  1.226
 A70  C1'2  C2'2  single    1.525  0.020  1.525
 A70  C1'2  C3'2  single    1.527  0.020  1.527
 A70  C1'2  H1'1  single    0.970  0.020  1.090
 A70  C2'2  H2'3  single    0.970  0.020  1.090
 A70  C2'2  H2'4  single    0.970  0.020  1.090
 A70  C2'2  H2'5  single    0.970  0.020  1.090
 A70  C3'2  H3'3  single    0.970  0.020  1.090
 A70  C3'2  H3'4  single    0.970  0.020  1.090
 A70  C3'2  H3'5  single    0.970  0.020  1.090
 A70  C14   N3    single    1.447  0.020  1.447
 A70  C14   C25   single    1.521  0.020  1.521
 A70  C14   H111  single    0.970  0.020  1.090
 A70  C14   H123  single    0.970  0.020  1.090
 A70  N3    HN21  single    0.860  0.020  1.020
 A70  C25   C34   single    1.523  0.020  1.523
 A70  C25   H213  single    0.970  0.020  1.090
 A70  C25   H223  single    0.970  0.020  1.090
 A70  C34   C42   single    1.522  0.020  1.522
 A70  C34   H313  single    0.970  0.020  1.090
 A70  C34   H323  single    0.970  0.020  1.090
 A70  C42   H411  single    0.970  0.020  1.090
 A70  C42   H421  single    0.970  0.020  1.090
 A70  C42   H43   single    0.970  0.020  1.090
 A70  C     N     single    1.387  0.020  1.387
 A70  C4    N2    single    1.351  0.020  1.351
 A70  C7    N21   single    1.346  0.020  1.346
 A70  C12   C13   single    1.530  0.020  1.530
 A70  C8    N3    single    1.342  0.020  1.342

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
 A70  C6    N1    C2    112.86  3.000
 A70  C6    N1    C     124.24  3.000
 A70  C2    N1    C     120.04  3.000
 A70  N     C     O     121.78  3.000
 A70  N     C     N1    115.41  3.000
 A70  O     C     N1    122.81  3.000
 A70  H22   C2    H21   107.80  3.000
 A70  H22   C2    C3    110.37  3.000
 A70  H21   C2    C3    109.13  3.000
 A70  H22   C2    N1    109.90  3.000
 A70  H21   C2    N1    108.18  3.000
 A70  C3    C2    N1    111.36  3.000
 A70  H32   C3    H31   107.26  3.000
 A70  H32   C3    N4    111.75  3.000
 A70  H31   C3    N4    109.11  3.000
 A70  H32   C3    C2    109.34  3.000
 A70  H31   C3    C2    109.08  3.000
 A70  N4    C3    C2    110.23  3.000
 A70  C5    N4    CM    111.67  3.000
 A70  C5    N4    C3    110.38  3.000
 A70  CM    N4    C3    111.74  3.000
 A70  HM3   CM    HM2   107.90  3.000
 A70  HM3   CM    HM1   107.77  3.000
 A70  HM2   CM    HM1   107.77  3.000
 A70  HM3   CM    N4    109.98  3.000
 A70  HM2   CM    N4    109.96  3.000
 A70  HM1   CM    N4    113.29  3.000
 A70  H52   C5    H51   107.15  3.000
 A70  H52   C5    C6    108.74  3.000
 A70  H51   C5    C6    108.50  3.000
 A70  H52   C5    N4    111.80  3.000
 A70  H51   C5    N4    109.22  3.000
 A70  C6    C5    N4    111.29  3.000
 A70  H62   C6    H61   107.92  3.000
 A70  H62   C6    C5    109.81  3.000
 A70  H61   C6    C5    108.34  3.000
 A70  H62   C6    N1    109.54  3.000
 A70  H61   C6    N1    110.77  3.000
 A70  C5    C6    N1    110.41  3.000
 A70  H12   C1    H11   106.82  3.000
 A70  H12   C1    N     110.78  3.000
 A70  H11   C1    N     111.25  3.000
 A70  H12   C1    C21   109.54  3.000
 A70  H11   C1    C21   109.69  3.000
 A70  N     C1    C21   108.72  3.000
 A70  H221  C21   H211  107.44  3.000
 A70  H221  C21   N2    110.85  3.000
 A70  H211  C21   N2    108.82  3.000
 A70  N2    C21   C1    110.23  3.000
 A70  H221  C21   C1    110.84  3.000
 A70  H211  C21   C1    108.57  3.000
 A70  C31   N     C1    113.75  3.000
 A70  C31   N     C     116.13  3.000
 A70  C1    N     C     120.07  3.000
 A70  H3    C31   C'    109.23  3.000
 A70  H3    C31   C4    106.01  3.000
 A70  C'    C31   C4    106.97  3.000
 A70  H3    C31   N     110.74  3.000
 A70  C'    C31   N     109.72  3.000
 A70  C4    C31   N     113.98  3.000
 A70  N2    C4    O1    123.56  3.000
 A70  N2    C4    C31   118.38  3.000
 A70  O1    C4    C31   117.73  3.000
 A70  H'2   C'    H'1   106.26  3.000
 A70  H'2   C'    C1'   108.41  3.000
 A70  H'1   C'    C1'   110.92  3.000
 A70  H'2   C'    C31   107.70  3.000
 A70  H'1   C'    C31   109.04  3.000
 A70  C1'   C'    C31   114.16  3.000
 A70  C6'   C1'   C2'   118.43  3.000
 A70  C6'   C1'   C'    119.63  3.000
 A70  C2'   C1'   C'    121.93  3.000
 A70  H2'   C2'   C3'   119.31  3.000
 A70  H2'   C2'   C1'   119.75  3.000
 A70  C3'   C2'   C1'   120.94  3.000
 A70  H3'   C3'   C4'   120.07  3.000
 A70  H3'   C3'   C2'   119.80  3.000
 A70  C4'   C3'   C2'   120.13  3.000
 A70  H4'   C4'   C5'   120.24  3.000
 A70  H4'   C4'   C3'   120.28  3.000
 A70  C5'   C4'   C3'   119.49  3.000
 A70  H5'   C5'   C6'   119.83  3.000
 A70  H5'   C5'   C4'   120.07  3.000
 A70  C6'   C5'   C4'   120.09  3.000
 A70  H6'   C6'   C5'   119.85  3.000
 A70  H6'   C6'   C1'   119.23  3.000
 A70  C5'   C6'   C1'   120.93  3.000
 A70  H1    C11   C22   105.67  3.000
 A70  H1    C11   C7    106.79  3.000
 A70  C22   C11   C7    113.42  3.000
 A70  H1    C11   N2    105.31  3.000
 A70  C22   C11   N2    115.49  3.000
 A70  C7    C11   N2    109.39  3.000
 A70  C11   N2    C4    121.30  3.000
 A70  C4    N2    C21   120.87  3.000
 A70  C11   N2    C21   115.58  3.000
 A70  N21   C7    O2    123.89  3.000
 A70  N21   C7    C11   114.46  3.000
 A70  O2    C7    C11   121.64  3.000
 A70  H222  C22   H212  106.62  3.000
 A70  H222  C22   C32   108.35  3.000
 A70  H212  C22   C32   110.30  3.000
 A70  H222  C22   C11   107.83  3.000
 A70  H212  C22   C11   110.72  3.000
 A70  C32   C22   C11   112.76  3.000
 A70  H321  C32   H311  105.90  3.000
 A70  H321  C32   C41   108.94  3.000
 A70  H311  C32   C41   109.72  3.000
 A70  H321  C32   C22   109.89  3.000
 A70  H311  C32   C22   109.69  3.000
 A70  C41   C32   C22   112.49  3.000
 A70  H42   C41   H41   106.08  3.000
 A70  H42   C41   C51   109.65  3.000
 A70  H41   C41   C51   109.52  3.000
 A70  H42   C41   C32   109.64  3.000
 A70  H41   C41   C32   109.07  3.000
 A70  C51   C41   C32   112.66  3.000
 A70  H53   C51   H521  107.55  3.000
 A70  H53   C51   H511  107.77  3.000
 A70  H521  C51   H511  107.36  3.000
 A70  H53   C51   C41   111.50  3.000
 A70  H521  C51   C41   111.20  3.000
 A70  H511  C51   C41   111.26  3.000
 A70  H121  C12   C13   108.69  3.000
 A70  C13   C12   O11   113.05  3.000
 A70  H121  C12   O11   105.54  3.000
 A70  C13   C12   C23   111.08  3.000
 A70  H121  C12   C23   106.29  3.000
 A70  O11   C12   C23   111.76  3.000
 A70  H2    C23   N21   106.94  3.000
 A70  H2    C23   C33   108.98  3.000
 A70  N21   C23   C33   110.31  3.000
 A70  H2    C23   C12   106.22  3.000
 A70  N21   C23   C12   111.16  3.000
 A70  C33   C23   C12   112.94  3.000
 A70  H322  C33   H312  106.29  3.000
 A70  H322  C33   C1'1  109.42  3.000
 A70  H312  C33   C1'1  109.17  3.000
 A70  H322  C33   C23   108.15  3.000
 A70  H312  C33   C23   109.23  3.000
 A70  C1'1  C33   C23   114.28  3.000
 A70  H1'   C1'1  C6'1  107.90  3.000
 A70  H1'   C1'1  C2'1  106.92  3.000
 A70  C6'1  C1'1  C2'1  109.63  3.000
 A70  H1'   C1'1  C33   108.05  3.000
 A70  C6'1  C1'1  C33   113.00  3.000
 A70  C2'1  C1'1  C33   111.10  3.000
 A70  H2'2  C2'1  H2'1  106.42  3.000
 A70  H2'2  C2'1  C3'1  109.35  3.000
 A70  H2'1  C2'1  C3'1  110.06  3.000
 A70  H2'2  C2'1  C1'1  109.14  3.000
 A70  H2'1  C2'1  C1'1  109.91  3.000
 A70  C3'1  C2'1  C1'1  111.81  3.000
 A70  H3'2  C3'1  H3'1  106.37  3.000
 A70  H3'2  C3'1  C4'1  110.30  3.000
 A70  H3'1  C3'1  C4'1  109.18  3.000
 A70  H3'2  C3'1  C2'1  110.13  3.000
 A70  H3'1  C3'1  C2'1  109.20  3.000
 A70  C4'1  C3'1  C2'1  111.52  3.000
 A70  H4'2  C4'1  H4'1  106.45  3.000
 A70  H4'2  C4'1  C5'1  109.22  3.000
 A70  H4'1  C4'1  C5'1  110.47  3.000
 A70  H4'2  C4'1  C3'1  109.25  3.000
 A70  H4'1  C4'1  C3'1  110.30  3.000
 A70  C5'1  C4'1  C3'1  111.03  3.000
 A70  H5'2  C5'1  H5'1  106.35  3.000
 A70  H5'2  C5'1  C6'1  110.09  3.000
 A70  H5'1  C5'1  C6'1  109.05  3.000
 A70  H5'2  C5'1  C4'1  110.37  3.000
 A70  H5'1  C5'1  C4'1  109.29  3.000
 A70  C6'1  C5'1  C4'1  111.53  3.000
 A70  H6'2  C6'1  H6'1  106.49  3.000
 A70  H6'2  C6'1  C5'1  109.20  3.000
 A70  H6'1  C6'1  C5'1  109.46  3.000
 A70  H6'2  C6'1  C1'1  110.96  3.000
 A70  H6'1  C6'1  C1'1  108.78  3.000
 A70  C5'1  C6'1  C1'1  111.80  3.000
 A70  HN22  N21   C23   116.56  3.000
 A70  HN22  N21   C7    117.49  3.000
 A70  C23   N21   C7    123.86  3.000
 A70  HO1   O11   C12   108.78  3.000
 A70  H13   C13   H122  105.14  3.000
 A70  H13   C13   C24   107.39  3.000
 A70  H122  C13   C24   110.94  3.000
 A70  H13   C13   C12   108.04  3.000
 A70  H122  C13   C12   110.13  3.000
 A70  C24   C13   C12   114.67  3.000
 A70  H24   C24   C1'2  106.06  3.000
 A70  H24   C24   C8    108.02  3.000
 A70  C1'2  C24   C8    111.39  3.000
 A70  H24   C24   C13   106.39  3.000
 A70  C1'2  C24   C13   115.68  3.000
 A70  C8    C24   C13   108.90  3.000
 A70  N3    C8    O3    122.63  3.000
 A70  N3    C8    C24   115.19  3.000
 A70  O3    C8    C24   122.18  3.000
 A70  H1'1  C1'2  C3'2  107.20  3.000
 A70  H1'1  C1'2  C2'2  107.52  3.000
 A70  C3'2  C1'2  C2'2  110.11  3.000
 A70  H1'1  C1'2  C24   105.73  3.000
 A70  C3'2  C1'2  C24   111.20  3.000
 A70  C2'2  C1'2  C24   114.64  3.000
 A70  H2'5  C2'2  H2'4  107.20  3.000
 A70  H2'5  C2'2  H2'3  107.65  3.000
 A70  H2'4  C2'2  H2'3  107.55  3.000
 A70  H2'5  C2'2  C1'2  112.53  3.000
 A70  H2'4  C2'2  C1'2  109.76  3.000
 A70  H2'3  C2'2  C1'2  111.91  3.000
 A70  H3'5  C3'2  H3'4  107.33  3.000
 A70  H3'5  C3'2  H3'3  107.70  3.000
 A70  H3'4  C3'2  H3'3  107.53  3.000
 A70  H3'5  C3'2  C1'2  111.90  3.000
 A70  H3'4  C3'2  C1'2  110.44  3.000
 A70  H3'3  C3'2  C1'2  111.72  3.000
 A70  H123  C14   H111  106.94  3.000
 A70  H123  C14   C25   109.87  3.000
 A70  H111  C14   C25   110.00  3.000
 A70  H123  C14   N3    110.31  3.000
 A70  H111  C14   N3    108.79  3.000
 A70  C25   C14   N3    110.84  3.000
 A70  HN21  N3    C14   117.20  3.000
 A70  HN21  N3    C8    118.21  3.000
 A70  C14   N3    C8    124.56  3.000
 A70  H223  C25   H213  106.62  3.000
 A70  H223  C25   C34   109.85  3.000
 A70  H213  C25   C34   109.21  3.000
 A70  H223  C25   C14   109.12  3.000
 A70  H213  C25   C14   109.54  3.000
 A70  C34   C25   C14   112.34  3.000
 A70  H323  C34   H313  106.22  3.000
 A70  H323  C34   C42   109.41  3.000
 A70  H313  C34   C42   109.65  3.000
 A70  H323  C34   C25   109.35  3.000
 A70  H313  C34   C25   109.49  3.000
 A70  C42   C34   C25   112.52  3.000
 A70  H43   C42   H421  107.56  3.000
 A70  H43   C42   H411  107.65  3.000
 A70  H421  C42   H411  107.65  3.000
 A70  H43   C42   C34   111.36  3.000
 A70  H421  C42   C34   111.06  3.000
 A70  H411  C42   C34   111.37  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
 A70  CONST_01  C4'   C3'   C2'   C1'      0.00   0.0  0
 A70  CONST_02  C4'   C5'   C6'   C1'      0.00   0.0  0
 A70  CONST_03  C5'   C6'   C1'   C2'      0.00   0.0  0
 A70  CONST_04  C5'   C4'   C3'   C2'      0.00   0.0  0
 A70  CONST_05  C6'   C1'   C2'   C3'      0.00   0.0  0
 A70  CONST_06  C6'   C5'   C4'   C3'      0.00   0.0  0
 A70  CONST_08  C3'   C2'   C1'   C'     180.00   0.0  0
 A70  CONST_09  C5'   C6'   C1'   C'     180.00   0.0  0
 A70  CONST_11  C31   N     C     N1     180.00   0.0  0
 A70  CONST_12  N     C     N1    C2     180.00   0.0  0
 A70  CONST_15  C11   N2    C4    C31    180.00   0.0  0
 A70  CONST_16  H3'   C3'   C2'   C1'    180.00   0.0  0
 A70  CONST_17  H5'   C5'   C6'   C1'    180.00   0.0  0
 A70  CONST_18  H6'   C6'   C1'   C2'    180.00   0.0  0
 A70  CONST_19  H4'   C4'   C3'   C2'    180.00   0.0  0
 A70  CONST_20  H2'   C2'   C3'   C4'    180.00   0.0  0
 A70  CONST_21  C2    N1    C     O        0.00   0.0  0
 A70  CONST_24  C31   N     C     O        0.00   0.0  0
 A70  CONST_25  C11   N2    C4    O1       0.00   0.0  0
 A70  CONST_26  C23   N21   C7    C11    180.00   0.0  0
 A70  CONST_27  C23   N21   C7    O2       0.00   0.0  0
 A70  CONST_28  C14   N3    C8    C24    180.00   0.0  0
 A70  CONST_29  C14   N3    C8    O3       0.00   0.0  0
 A70  CONST_30  HN22  N21   C7    C11      0.00   0.0  0
 A70  CONST_31  HN21  N3    C8    C24      0.00   0.0  0
 A70  Var_01    N4    C3    C2    N1      55.72  30.0  1
 A70  Var_02    N4    C5    C6    N1     -55.13  30.0  1
 A70  Var_03    C5    C6    N1    C2      52.62  30.0  1
 A70  Var_04    C5    N4    C3    C2     -58.57  30.0  1
 A70  Var_05    C6    N1    C2    C3     -53.47  30.0  1
 A70  Var_06    C6    C5    N4    C3      58.84  30.0  1
 A70  Var_07    C4    N2    C21   C1     -16.24  30.0  1
 A70  Var_08    C31   N     C1    C21    -60.01  30.0  1
 A70  Var_09    N2    C21   C1    N       57.53  30.0  1
 A70  Var_10    C4'1  C3'1  C2'1  C1'1   -55.86  30.0  1
 A70  Var_11    C4'1  C5'1  C6'1  C1'1    56.01  30.0  1
 A70  Var_12    C5'1  C4'1  C3'1  C2'1    54.34  30.0  1
 A70  Var_13    C6'1  C5'1  C4'1  C3'1   -54.42  30.0  1
 A70  Var_14    C2'   C1'   C'    C31    111.17  30.0  2
 A70  Var_15    HM1   CM    N4    C3      61.27  30.0  3
 A70  Var_16    C41   C32   C22   C11    178.40  30.0  3
 A70  Var_17    C51   C41   C32   C22   -178.86  30.0  3
 A70  Var_18    C25   C14   N3    C8    -149.70  30.0  1
 A70  Var_19    C42   C34   C25   C14   -179.88  30.0  3
 A70  Var_20    C34   C25   C14   N3    -177.15  30.0  3
 A70  Var_21    H511  C51   C41   C32    -60.37  30.0  3
 A70  Var_22    H2'3  C2'2  C1'2  C24     68.34  30.0  3
 A70  Var_23    H3'3  C3'2  C1'2  C24     51.82  30.0  3
 A70  Var_24    H411  C42   C34   C25   -178.93  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
 A70  chir_01  C31   N    C4    C'    negativ
 A70  chir_02  C11   N2   C7    C22   positiv
 A70  chir_03  C12   O11  C23   C13   positiv
 A70  chir_04  C23   N21  C33   C12   negativ
 A70  chir_05  C1'1  C33  C2'1  C6'1  negativ
 A70  chir_06  C24   C13  C8    C1'2  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
 A70  plan-1  C21   0.020
 A70  plan-1  C31   0.020
 A70  plan-1  C4    0.020
 A70  plan-1  O1    0.020
 A70  plan-1  C11   0.020
 A70  plan-1  N2    0.020
 A70  plan-2  N1    0.020
 A70  plan-2  C     0.020
 A70  plan-2  O     0.020
 A70  plan-2  C2    0.020
 A70  plan-2  C6    0.020
 A70  plan-2  C1    0.020
 A70  plan-2  N     0.020
 A70  plan-2  C31   0.020
 A70  plan-3  C'    0.020
 A70  plan-3  C1'   0.020
 A70  plan-3  C2'   0.020
 A70  plan-3  C3'   0.020
 A70  plan-3  C4'   0.020
 A70  plan-3  C5'   0.020
 A70  plan-3  C6'   0.020
 A70  plan-3  H2'   0.020
 A70  plan-3  H3'   0.020
 A70  plan-3  H4'   0.020
 A70  plan-3  H5'   0.020
 A70  plan-3  H6'   0.020
 A70  plan-4  C11   0.020
 A70  plan-4  C7    0.020
 A70  plan-4  O2    0.020
 A70  plan-4  C23   0.020
 A70  plan-4  N21   0.020
 A70  plan-4  HN22  0.020
 A70  plan-5  C24   0.020
 A70  plan-5  C8    0.020
 A70  plan-5  O3    0.020
 A70  plan-5  C14   0.020
 A70  plan-5  N3    0.020
 A70  plan-5  HN21  0.020

