# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 14:43:29 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3
#
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
 0IU  0IU  (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide  ligand  98  45  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0IU
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
 0IU  C1    C  CH3   0  -0.519  -4.2730   4.0716   2.3695
 0IU  C2    C  CH3   0  -0.531  -3.8074   2.1784   3.8719
 0IU  C     C  C     0   0.560  -3.6659   1.9341   1.4270
 0IU  O     O  O     0  -0.475  -3.8339   2.3515   0.2922
 0IU  N     N  NT    0  -0.451  -3.8049   2.7084   2.5225
 0IU  N1    N  NT    0  -0.445  -3.1484  -0.2749   0.4473
 0IU  C3    C  C     0   0.618  -1.9522  -0.5039  -0.1478
 0IU  O1    O  O     0  -0.487  -1.8176  -1.2847  -1.0763
 0IU  CA    C  CH2   0  -0.488  -3.2721   0.4753   1.6704
 0IU  CB    C  CH1   0  -0.196  -4.4268  -0.8142  -0.0382
 0IU  CG2   C  CH3   0  -0.669  -4.5866  -0.9139  -1.5506
 0IU  CG    C  CR6   0   0.167  -4.7821  -2.1078   0.6662
 0IU  CD1   C  CR16  0  -0.324  -5.9108  -2.1671   1.4776
 0IU  CD2   C  CR16  0  -0.304  -4.0062  -3.2579   0.5180
 0IU  CE1   C  CR16  0  -0.240  -6.2639  -3.3438   2.1292
 0IU  CE2   C  CR16  0  -0.239  -4.3543  -4.4325   1.1679
 0IU  CZ    C  CR16  0  -0.269  -5.4842  -4.4803   1.9773
 0IU  C4    C  C     0   0.575   1.7598   0.2373   0.3923
 0IU  O2    O  O     0  -0.483   1.8074   0.7750   1.4878
 0IU  CA1   C  CH1   0  -0.375   0.4870   0.1916  -0.4391
 0IU  CN    C  CH2   0  -0.607  -0.7501   0.2105   0.4532
 0IU  CB1   C  CH2   0  -0.514   0.5214   1.4085  -1.3888
 0IU  CG1   C  CR5   0   0.362  -0.5861   1.3993  -2.3868
 0IU  CD21  C  CR15  0  -0.550  -1.7086   2.1490  -2.3098
 0IU  SE2   S  S2    0   0.139  -2.7412   1.7966  -3.6522
 0IU  CE11  C  CR5   0   0.261  -1.5570   0.6443  -4.2113
 0IU  ND1   N  N     0  -0.443  -0.5023   0.5556  -3.4662
 0IU  NZ    N  NH2   0  -0.821  -1.7334  -0.0213  -5.3800
 0IU  C11   C  CH1   0   0.039   5.0195   0.7929  -0.4247
 0IU  C21   C  CH1   0  -0.116   4.1892  -0.2820   0.3005
 0IU  C31   C  CH2   0  -0.423   4.8284  -1.6626   0.1778
 0IU  C1'   C  CH1   0  -0.220   4.0991  -2.7899   0.9064
 0IU  C2'   C  CH2   0  -0.413   4.8258  -4.1151   0.6681
 0IU  C3'   C  CH2   0  -0.431   4.1588  -5.2821   1.3875
 0IU  C4'   C  CH2   0  -0.427   4.0277  -5.0048   2.8809
 0IU  C5'   C  CH2   0  -0.428   3.2876  -3.6954   3.1285
 0IU  C6'   C  CH2   0  -0.428   3.9541  -2.5282   2.4059
 0IU  N2    N  NH1   0  -0.654   2.8336  -0.3026  -0.2190
 0IU  O11   O  OH1   0  -0.661   4.9991   0.5959  -1.8208
 0IU  C12   C  CH1   0  -0.006   4.5966   2.2192  -0.0309
 0IU  C22   C  CH2   0  -0.436   5.3137   3.2870  -0.8498
 0IU  C32   C  CH1   0  -0.223   4.9489   4.7269  -0.4774
 0IU  C41   C  CH3   0  -0.653   5.7717   5.6980  -1.3186
 0IU  C5    C  CH3   0  -0.666   3.4578   5.0007  -0.6497
 0IU  O12   O  OH1   0  -0.659   4.7877   2.4084   1.3559
 0IU  H11   H  HCH3  0   0.242  -3.8890   4.6743   3.1909
 0IU  H12   H  HCH3  0   0.254  -3.9169   4.4978   1.4362
 0IU  H13   H  HCH3  0   0.238  -5.3644   4.1309   2.3848
 0IU  H21   H  HCH3  0   0.245  -4.7977   1.8282   4.1739
 0IU  H22   H  HCH3  0   0.262  -3.1009   1.3613   3.9897
 0IU  H23   H  HCH3  0   0.256  -3.5026   2.9635   4.5611
 0IU  HA2   H  HCH2  0   0.309  -2.3584   0.4237   2.2607
 0IU  HA3   H  HCH2  0   0.302  -4.0292  -0.0069   2.2972
 0IU  HB    H  HCH1  0   0.263  -5.1652  -0.0714   0.2741
 0IU  HG21  H  HCH3  0   0.237  -4.0433  -1.7449  -1.9888
 0IU  HG22  H  HCH3  0   0.228  -5.6478  -1.0511  -1.7628
 0IU  HG23  H  HCH3  0   0.251  -4.2620   0.0064  -2.0344
 0IU  HD1   H  HCR6  0   0.251  -6.5279  -1.2841   1.6012
 0IU  HD2   H  HCR6  0   0.257  -3.1269  -3.2393  -0.1126
 0IU  HE1   H  HCR6  0   0.254  -7.1455  -3.3674   2.7568
 0IU  HE2   H  HCR6  0   0.253  -3.7423  -5.3165   1.0411
 0IU  HZ    H  HCR6  0   0.255  -5.7526  -5.3982   2.4845
 0IU  HA    H  HCH1  0   0.277   0.4863  -0.7157  -1.0475
 0IU  HN2   H  HCH2  0   0.270  -0.9988   1.2408   0.7130
 0IU  HN3   H  HCH2  0   0.291  -0.5264  -0.2897   1.4011
 0IU  HB1   H  HCH2  0   0.257   0.4786   2.3241  -0.7943
 0IU  HB2   H  HCH2  0   0.249   1.4732   1.4233  -1.9281
 0IU  HD21  H  HCR5  0   0.285  -2.0048   2.8435  -1.5417
 0IU  HNZ1  H  HNH2  0   0.400  -2.6731  -0.1574  -5.7137
 0IU  HNZ2  H  HNH2  0   0.397  -1.1356  -0.8214  -5.5158
 0IU  H121  H  HCH1  0   0.228   6.0669   0.6653  -0.1250
 0IU  H2    H  HCH1  0   0.262   4.1316  -0.0057   1.3523
 0IU  H31   H  HCH2  0   0.228   4.9297  -1.9239  -0.8813
 0IU  H32   H  HCH2  0   0.225   5.8489  -1.5887   0.5688
 0IU  H1'   H  HCH1  0   0.207   3.0894  -2.8880   0.4866
 0IU  H2'1  H  HCH2  0   0.222   4.8812  -4.3159  -0.4060
 0IU  H2'2  H  HCH2  0   0.203   5.8612  -4.0193   1.0175
 0IU  H3'1  H  HCH2  0   0.207   3.1633  -5.4511   0.9618
 0IU  H3'2  H  HCH2  0   0.224   4.7271  -6.2004   1.2189
 0IU  H4'1  H  HCH2  0   0.224   3.5154  -5.8317   3.3794
 0IU  H4'2  H  HCH2  0   0.206   5.0272  -4.9437   3.3252
 0IU  H5'1  H  HCH2  0   0.207   2.2539  -3.7933   2.7783
 0IU  H5'2  H  HCH2  0   0.224   3.2323  -3.4874   4.2000
 0IU  H6'1  H  HCH2  0   0.203   4.9490  -2.3540   2.8353
 0IU  H6'2  H  HCH2  0   0.230   3.3779  -1.6162   2.5810
 0IU  HN22  H  HNH1  0   0.394   2.6709  -0.8231  -1.0674
 0IU  HO1   H  HOH1  0   0.436   4.1062   0.7629  -2.1415
 0IU  H122  H  HCH1  0   0.220   3.5170   2.3198  -0.1918
 0IU  H211  H  HCH2  0   0.221   6.3981   3.1514  -0.7438
 0IU  H221  H  HCH2  0   0.221   5.0927   3.1391  -1.9103
 0IU  H3    H  HCH1  0   0.214   5.2086   4.8920   0.5731
 0IU  H41   H  HCH3  0   0.211   5.5572   5.5747  -2.3833
 0IU  H42   H  HCH3  0   0.225   5.5537   6.7347  -1.0561
 0IU  H43   H  HCH3  0   0.223   6.8426   5.5395  -1.1775
 0IU  H51   H  HCH3  0   0.228   3.2269   6.0475  -0.4457
 0IU  H52   H  HCH3  0   0.213   3.1364   4.7837  -1.6721
 0IU  H53   H  HCH3  0   0.227   2.8451   4.3997   0.0233
 0IU  HO11  H  HOH1  0   0.441   5.7361   2.4596   1.5199

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
 0IU  C1    N     single    1.449  0.020  1.449
 0IU  C1    H11   single    0.970  0.020  1.090
 0IU  C1    H12   single    0.970  0.020  1.090
 0IU  C1    H13   single    0.970  0.020  1.090
 0IU  C2    N     single    1.450  0.020  1.450
 0IU  C2    H21   single    0.970  0.020  1.090
 0IU  C2    H22   single    0.970  0.020  1.090
 0IU  C2    H23   single    0.970  0.020  1.090
 0IU  C     O     double    1.221  0.020  1.221
 0IU  C     N     single    1.349  0.020  1.349
 0IU  N1    C3    single    1.356  0.020  1.356
 0IU  N1    CA    single    1.440  0.020  1.440
 0IU  N1    CB    single    1.470  0.020  1.470
 0IU  C3    O1    double    1.221  0.020  1.221
 0IU  CA    HA2   single    0.970  0.020  1.090
 0IU  CA    HA3   single    0.970  0.020  1.090
 0IU  CB    CG2   single    1.524  0.020  1.524
 0IU  CB    CG    single    1.515  0.020  1.515
 0IU  CB    HB    single    0.970  0.020  1.090
 0IU  CG2   HG21  single    0.970  0.020  1.090
 0IU  CG2   HG22  single    0.970  0.020  1.090
 0IU  CG2   HG23  single    0.970  0.020  1.090
 0IU  CG    CD1   aromatic  1.391  0.020  1.391
 0IU  CG    CD2   aromatic  1.395  0.020  1.395
 0IU  CD1   CE1   aromatic  1.391  0.020  1.391
 0IU  CD1   HD1   single    0.930  0.020  1.080
 0IU  CD2   CE2   aromatic  1.387  0.020  1.387
 0IU  CD2   HD2   single    0.930  0.020  1.080
 0IU  CE1   CZ    aromatic  1.387  0.020  1.387
 0IU  CE1   HE1   single    0.930  0.020  1.080
 0IU  CE2   CZ    aromatic  1.391  0.020  1.391
 0IU  CE2   HE2   single    0.930  0.020  1.080
 0IU  CZ    HZ    single    0.930  0.020  1.080
 0IU  C4    O2    double    1.221  0.020  1.221
 0IU  C4    CA1   single    1.521  0.020  1.521
 0IU  CA1   CN    single    1.525  0.020  1.525
 0IU  CA1   CB1   single    1.544  0.020  1.544
 0IU  CA1   HA    single    0.970  0.020  1.090
 0IU  CN    HN2   single    0.970  0.020  1.090
 0IU  CN    HN3   single    0.970  0.020  1.090
 0IU  CB1   CG1   single    1.491  0.020  1.491
 0IU  CB1   HB1   single    0.970  0.020  1.090
 0IU  CB1   HB2   single    0.970  0.020  1.090
 0IU  CG1   CD21  aromatic  1.352  0.020  1.352
 0IU  CG1   ND1   aromatic  1.373  0.020  1.373
 0IU  CD21  SE2   aromatic  1.730  0.020  1.730
 0IU  CD21  HD21  single    0.930  0.020  1.080
 0IU  SE2   CE11  aromatic  1.744  0.020  1.744
 0IU  CE11  ND1   aromatic  1.294  0.020  1.294
 0IU  CE11  NZ    single    1.357  0.020  1.357
 0IU  NZ    HNZ1  single    0.890  0.020  1.040
 0IU  NZ    HNZ2  single    0.890  0.020  1.040
 0IU  C11   C21   single    1.540  0.020  1.540
 0IU  C11   O11   single    1.410  0.020  1.410
 0IU  C11   H121  single    0.970  0.020  1.090
 0IU  C21   C31   single    1.526  0.020  1.526
 0IU  C21   N2    single    1.452  0.020  1.452
 0IU  C21   H2    single    0.970  0.020  1.090
 0IU  C31   C1'   single    1.528  0.020  1.528
 0IU  C31   H31   single    0.970  0.020  1.090
 0IU  C31   H32   single    0.970  0.020  1.090
 0IU  C1'   C2'   single    1.530  0.020  1.530
 0IU  C1'   C6'   single    1.529  0.020  1.529
 0IU  C1'   H1'   single    0.970  0.020  1.090
 0IU  C2'   C3'   single    1.525  0.020  1.525
 0IU  C2'   H2'1  single    0.970  0.020  1.090
 0IU  C2'   H2'2  single    0.970  0.020  1.090
 0IU  C3'   C4'   single    1.525  0.020  1.525
 0IU  C3'   H3'1  single    0.970  0.020  1.090
 0IU  C3'   H3'2  single    0.970  0.020  1.090
 0IU  C4'   C5'   single    1.524  0.020  1.524
 0IU  C4'   H4'1  single    0.970  0.020  1.090
 0IU  C4'   H4'2  single    0.970  0.020  1.090
 0IU  C5'   C6'   single    1.526  0.020  1.526
 0IU  C5'   H5'1  single    0.970  0.020  1.090
 0IU  C5'   H5'2  single    0.970  0.020  1.090
 0IU  C6'   H6'1  single    0.970  0.020  1.090
 0IU  C6'   H6'2  single    0.970  0.020  1.090
 0IU  N2    HN22  single    0.860  0.020  1.020
 0IU  O11   HO1   single    0.850  0.020  0.980
 0IU  C12   C22   single    1.525  0.020  1.525
 0IU  C12   O12   single    1.413  0.020  1.413
 0IU  C12   H122  single    0.970  0.020  1.090
 0IU  C22   C32   single    1.531  0.020  1.531
 0IU  C22   H211  single    0.970  0.020  1.090
 0IU  C22   H221  single    0.970  0.020  1.090
 0IU  C32   C41   single    1.526  0.020  1.526
 0IU  C32   C5    single    1.526  0.020  1.526
 0IU  C32   H3    single    0.970  0.020  1.090
 0IU  C41   H41   single    0.970  0.020  1.090
 0IU  C41   H42   single    0.970  0.020  1.090
 0IU  C41   H43   single    0.970  0.020  1.090
 0IU  C5    H51   single    0.970  0.020  1.090
 0IU  C5    H52   single    0.970  0.020  1.090
 0IU  C5    H53   single    0.970  0.020  1.090
 0IU  O12   HO11  single    0.850  0.020  0.980
 0IU  C     CA    single    1.530  0.020  1.530
 0IU  C3    CN    single    1.522  0.020  1.522
 0IU  C4    N2    single    1.348  0.020  1.348
 0IU  C11   C12   single    1.539  0.020  1.539

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
 0IU  H13   C1    H12   108.55  3.000
 0IU  H13   C1    H11   108.15  3.000
 0IU  H12   C1    H11   108.39  3.000
 0IU  H13   C1    N     111.84  3.000
 0IU  H12   C1    N     110.73  3.000
 0IU  H11   C1    N     109.09  3.000
 0IU  H23   C2    H22   106.96  3.000
 0IU  H23   C2    H21   108.05  3.000
 0IU  H22   C2    H21   108.56  3.000
 0IU  H23   C2    N     108.98  3.000
 0IU  H22   C2    N     112.00  3.000
 0IU  H21   C2    N     112.08  3.000
 0IU  CA    C     N     116.40  3.000
 0IU  CA    C     O     120.61  3.000
 0IU  N     C     O     122.99  3.000
 0IU  C     N     C2    123.12  3.000
 0IU  C     N     C1    119.18  3.000
 0IU  C2    N     C1    116.20  3.000
 0IU  CB    N1    CA    113.39  3.000
 0IU  CB    N1    C3    124.09  3.000
 0IU  CA    N1    C3    122.46  3.000
 0IU  CN    C3    O1    120.90  3.000
 0IU  CN    C3    N1    116.38  3.000
 0IU  O1    C3    N1    122.64  3.000
 0IU  HA3   CA    HA2   104.42  3.000
 0IU  HA3   CA    N1    108.43  3.000
 0IU  HA2   CA    N1    111.32  3.000
 0IU  HA3   CA    C     109.45  3.000
 0IU  HA2   CA    C     110.32  3.000
 0IU  N1    CA    C     112.56  3.000
 0IU  HB    CB    CG    106.80  3.000
 0IU  HB    CB    CG2   104.90  3.000
 0IU  CG    CB    CG2   112.39  3.000
 0IU  HB    CB    N1    104.11  3.000
 0IU  CG    CB    N1    111.32  3.000
 0IU  CG2   CB    N1    116.29  3.000
 0IU  HG23  CG2   HG22  108.04  3.000
 0IU  HG23  CG2   HG21  108.57  3.000
 0IU  HG22  CG2   HG21  108.19  3.000
 0IU  HG23  CG2   CB    110.74  3.000
 0IU  HG22  CG2   CB    107.65  3.000
 0IU  HG21  CG2   CB    113.47  3.000
 0IU  CD2   CG    CD1   118.55  3.000
 0IU  CD2   CG    CB    121.60  3.000
 0IU  CD1   CG    CB    119.85  3.000
 0IU  HD1   CD1   CE1   119.42  3.000
 0IU  HD1   CD1   CG    119.56  3.000
 0IU  CE1   CD1   CG    121.02  3.000
 0IU  HD2   CD2   CE2   119.44  3.000
 0IU  HD2   CD2   CG    119.97  3.000
 0IU  CE2   CD2   CG    120.59  3.000
 0IU  HE1   CE1   CZ    120.24  3.000
 0IU  HE1   CE1   CD1   119.80  3.000
 0IU  CZ    CE1   CD1   119.96  3.000
 0IU  HE2   CE2   CZ    119.96  3.000
 0IU  HE2   CE2   CD2   119.66  3.000
 0IU  CZ    CE2   CD2   120.39  3.000
 0IU  HZ    CZ    CE2   120.22  3.000
 0IU  HZ    CZ    CE1   120.28  3.000
 0IU  CE2   CZ    CE1   119.50  3.000
 0IU  N2    C4    CA1   113.99  3.000
 0IU  N2    C4    O2    123.50  3.000
 0IU  CA1   C4    O2    122.42  3.000
 0IU  HA    CA1   CB1   108.18  3.000
 0IU  HA    CA1   CN    109.61  3.000
 0IU  CB1   CA1   CN    111.60  3.000
 0IU  HA    CA1   C4    109.26  3.000
 0IU  CB1   CA1   C4    107.09  3.000
 0IU  CN    CA1   C4    111.01  3.000
 0IU  HN3   CN    HN2   105.77  3.000
 0IU  HN3   CN    CA1   109.58  3.000
 0IU  HN2   CN    CA1   109.62  3.000
 0IU  HN3   CN    C3    106.79  3.000
 0IU  HN2   CN    C3    110.92  3.000
 0IU  CA1   CN    C3    113.81  3.000
 0IU  HB2   CB1   HB1   106.92  3.000
 0IU  HB2   CB1   CG1   108.44  3.000
 0IU  HB1   CB1   CG1   109.89  3.000
 0IU  HB2   CB1   CA1   109.47  3.000
 0IU  HB1   CB1   CA1   108.96  3.000
 0IU  CG1   CB1   CA1   112.98  3.000
 0IU  ND1   CG1   CD21  115.87  3.000
 0IU  ND1   CG1   CB1   119.00  3.000
 0IU  CD21  CG1   CB1   125.12  3.000
 0IU  HD21  CD21  SE2   121.37  3.000
 0IU  HD21  CD21  CG1   128.79  3.000
 0IU  SE2   CD21  CG1   109.78  3.000
 0IU  CE11  SE2   CD21   88.74  3.000
 0IU  NZ    CE11  ND1   124.63  3.000
 0IU  NZ    CE11  SE2   120.80  3.000
 0IU  ND1   CE11  SE2   114.45  3.000
 0IU  CE11  ND1   CG1   111.15  3.000
 0IU  HNZ2  NZ    HNZ1  113.69  3.000
 0IU  HNZ2  NZ    CE11  115.37  3.000
 0IU  HNZ1  NZ    CE11  118.25  3.000
 0IU  H121  C11   C12   107.48  3.000
 0IU  C12   C11   O11   112.26  3.000
 0IU  H121  C11   O11   105.55  3.000
 0IU  C12   C11   C21   112.23  3.000
 0IU  H121  C11   C21   107.76  3.000
 0IU  O11   C11   C21   111.16  3.000
 0IU  H2    C21   N2    107.44  3.000
 0IU  H2    C21   C31   109.22  3.000
 0IU  N2    C21   C31   110.45  3.000
 0IU  H2    C21   C11   107.84  3.000
 0IU  N2    C21   C11   110.18  3.000
 0IU  C31   C21   C11   111.58  3.000
 0IU  H32   C31   H31   105.97  3.000
 0IU  H32   C31   C1'   108.93  3.000
 0IU  H31   C31   C1'   109.22  3.000
 0IU  H32   C31   C21   107.48  3.000
 0IU  H31   C31   C21   109.40  3.000
 0IU  C1'   C31   C21   115.42  3.000
 0IU  H1'   C1'   C6'   107.64  3.000
 0IU  H1'   C1'   C2'   107.45  3.000
 0IU  C6'   C1'   C2'   110.25  3.000
 0IU  H1'   C1'   C31   108.82  3.000
 0IU  C6'   C1'   C31   112.75  3.000
 0IU  C2'   C1'   C31   109.76  3.000
 0IU  H2'2  C2'   H2'1  106.32  3.000
 0IU  H2'2  C2'   C3'   109.24  3.000
 0IU  H2'1  C2'   C3'   110.18  3.000
 0IU  H2'2  C2'   C1'   108.85  3.000
 0IU  H2'1  C2'   C1'   109.63  3.000
 0IU  C3'   C2'   C1'   112.43  3.000
 0IU  H3'2  C3'   H3'1  106.43  3.000
 0IU  H3'2  C3'   C4'   110.40  3.000
 0IU  H3'1  C3'   C4'   109.30  3.000
 0IU  H3'2  C3'   C2'   110.05  3.000
 0IU  H3'1  C3'   C2'   109.40  3.000
 0IU  C4'   C3'   C2'   111.14  3.000
 0IU  H4'2  C4'   H4'1  106.55  3.000
 0IU  H4'2  C4'   C5'   109.22  3.000
 0IU  H4'1  C4'   C5'   110.38  3.000
 0IU  H4'2  C4'   C3'   109.20  3.000
 0IU  H4'1  C4'   C3'   110.46  3.000
 0IU  C5'   C4'   C3'   110.92  3.000
 0IU  H5'2  C5'   H5'1  106.41  3.000
 0IU  H5'2  C5'   C6'   109.92  3.000
 0IU  H5'1  C5'   C6'   109.21  3.000
 0IU  H5'2  C5'   C4'   110.32  3.000
 0IU  H5'1  C5'   C4'   109.23  3.000
 0IU  C6'   C5'   C4'   111.60  3.000
 0IU  H6'2  C6'   H6'1  106.43  3.000
 0IU  H6'2  C6'   C5'   109.40  3.000
 0IU  H6'1  C6'   C5'   109.39  3.000
 0IU  H6'2  C6'   C1'   110.48  3.000
 0IU  H6'1  C6'   C1'   108.96  3.000
 0IU  C5'   C6'   C1'   112.01  3.000
 0IU  HN22  N2    C21   117.31  3.000
 0IU  HN22  N2    C4    117.36  3.000
 0IU  C21   N2    C4    125.15  3.000
 0IU  HO1   O11   C11   108.59  3.000
 0IU  H122  C12   O12   105.37  3.000
 0IU  H122  C12   C22   108.67  3.000
 0IU  O12   C12   C22   111.70  3.000
 0IU  H122  C12   C11   108.55  3.000
 0IU  O12   C12   C11   109.77  3.000
 0IU  C22   C12   C11   112.48  3.000
 0IU  H221  C22   H211  106.05  3.000
 0IU  H221  C22   C32   108.35  3.000
 0IU  H211  C22   C32   109.14  3.000
 0IU  H221  C22   C12   109.34  3.000
 0IU  H211  C22   C12   109.04  3.000
 0IU  C32   C22   C12   114.57  3.000
 0IU  H3    C32   C5    108.25  3.000
 0IU  H3    C32   C41   107.77  3.000
 0IU  C5    C32   C41   110.52  3.000
 0IU  H3    C32   C22   108.58  3.000
 0IU  C5    C32   C22   111.97  3.000
 0IU  C41   C32   C22   109.63  3.000
 0IU  H43   C41   H42   107.62  3.000
 0IU  H43   C41   H41   107.58  3.000
 0IU  H42   C41   H41   107.60  3.000
 0IU  H43   C41   C32   111.43  3.000
 0IU  H42   C41   C32   111.36  3.000
 0IU  H41   C41   C32   111.06  3.000
 0IU  H53   C5    H52   107.61  3.000
 0IU  H53   C5    H51   107.12  3.000
 0IU  H52   C5    H51   107.64  3.000
 0IU  H53   C5    C32   112.36  3.000
 0IU  H52   C5    C32   110.93  3.000
 0IU  H51   C5    C32   110.97  3.000
 0IU  HO11  O12   C12   107.90  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
 0IU  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 0IU  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 0IU  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 0IU  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 0IU  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 0IU  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 0IU  CONST_07  CE11  SE2   CD21  CG1      0.00   0.0  0
 0IU  CONST_08  SE2   CE11  ND1   CG1      0.00   0.0  0
 0IU  CONST_09  CE11  ND1   CG1   CD21     0.00   0.0  0
 0IU  CONST_10  ND1   CE11  SE2   CD21     0.00   0.0  0
 0IU  CONST_11  ND1   CG1   CD21  SE2      0.00   0.0  0
 0IU  CONST_12  CE1   CD1   CG    CB     180.00   0.0  0
 0IU  CONST_13  CE2   CD2   CG    CB     180.00   0.0  0
 0IU  CONST_14  SE2   CD21  CG1   CB1    180.00   0.0  0
 0IU  CONST_15  CE11  ND1   CG1   CB1    180.00   0.0  0
 0IU  CONST_16  NZ    CE11  ND1   CG1    180.00   0.0  0
 0IU  CONST_17  NZ    CE11  SE2   CD21   180.00   0.0  0
 0IU  CONST_18  HE1   CE1   CD1   CG     180.00   0.0  0
 0IU  CONST_19  HE2   CE2   CD2   CG     180.00   0.0  0
 0IU  CONST_20  HD2   CD2   CG    CD1    180.00   0.0  0
 0IU  CONST_21  HZ    CZ    CE1   CD1    180.00   0.0  0
 0IU  CONST_22  HD1   CD1   CG    CD2    180.00   0.0  0
 0IU  CONST_23  HD21  CD21  SE2   CE11   180.00   0.0  0
 0IU  CONST_25  HNZ2  NZ    CE11  SE2    180.00   0.0  0
 0IU  CONST_26  O     C     N     C1       0.00   0.0  0
 0IU  CONST_27  CA    C     N     C1     180.00   0.0  0
 0IU  CONST_28  O     C     N     C2     180.00   0.0  0
 0IU  CONST_29  CA    C     N     C2       0.00   0.0  0
 0IU  CONST_30  CA    N1    C3    O1     180.00   0.0  0
 0IU  CONST_31  CB    N1    C3    O1       0.00   0.0  0
 0IU  CONST_32  CN    C3    N1    CA       0.00   0.0  0
 0IU  CONST_33  CN    C3    N1    CB     180.00   0.0  0
 0IU  CONST_34  C21   N2    C4    O2       0.00   0.0  0
 0IU  CONST_35  C21   N2    C4    CA1    180.00   0.0  0
 0IU  CONST_36  HN22  N2    C4    O2     180.00   0.0  0
 0IU  Var_01    C4'   C3'   C2'   C1'    -55.47  30.0  1
 0IU  Var_02    C4'   C5'   C6'   C1'     55.33  30.0  1
 0IU  Var_03    C5'   C4'   C3'   C2'     55.20  30.0  1
 0IU  Var_04    C6'   C5'   C4'   C3'    -55.36  30.0  1
 0IU  Var_05    CD21  CG1   CB1   CA1    102.18  30.0  2
 0IU  Var_06    C3    N1    CA    C       98.29  30.0  1
 0IU  Var_07    N1    CA    C     O       -0.36  30.0  3
 0IU  Var_08    CA1   CN    C3    N1    -165.97  30.0  3
 0IU  Var_09    C41   C32   C22   C12    177.53  30.0  3
 0IU  Var_10    H21   C2    N     C1      81.14  30.0  3
 0IU  Var_11    H11   C1    N     C2      40.61  30.0  3
 0IU  Var_12    H41   C41   C32   C22     61.68  30.0  3
 0IU  Var_13    H51   C5    C32   C22   -176.15  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0IU  chir_01  CB   N1   CG2  CG   negativ
 0IU  chir_02  CA1  C4   CN   CB1  negativ
 0IU  chir_03  C11  O11  C21  C12  positiv
 0IU  chir_04  C21  N2   C31  C11  negativ
 0IU  chir_05  C1'  C31  C2'  C6'  negativ
 0IU  chir_06  C12  O12  C22  C11  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0IU  plan-1  CB1   0.020
 0IU  plan-1  CG1   0.020
 0IU  plan-1  CD21  0.020
 0IU  plan-1  SE2   0.020
 0IU  plan-1  CE11  0.020
 0IU  plan-1  ND1   0.020
 0IU  plan-1  NZ    0.020
 0IU  plan-1  HD21  0.020
 0IU  plan-2  CB    0.020
 0IU  plan-2  CG    0.020
 0IU  plan-2  CD1   0.020
 0IU  plan-2  CD2   0.020
 0IU  plan-2  CE1   0.020
 0IU  plan-2  CE2   0.020
 0IU  plan-2  CZ    0.020
 0IU  plan-2  HD1   0.020
 0IU  plan-2  HD2   0.020
 0IU  plan-2  HE1   0.020
 0IU  plan-2  HE2   0.020
 0IU  plan-2  HZ    0.020
 0IU  plan-3  C1    0.020
 0IU  plan-3  C2    0.020
 0IU  plan-3  C     0.020
 0IU  plan-3  O     0.020
 0IU  plan-3  N     0.020
 0IU  plan-3  CA    0.020
 0IU  plan-4  N1    0.020
 0IU  plan-4  C3    0.020
 0IU  plan-4  O1    0.020
 0IU  plan-4  CA    0.020
 0IU  plan-4  CB    0.020
 0IU  plan-4  CN    0.020
 0IU  plan-5  C4    0.020
 0IU  plan-5  O2    0.020
 0IU  plan-5  CA1   0.020
 0IU  plan-5  C21   0.020
 0IU  plan-5  N2    0.020
 0IU  plan-5  HN22  0.020
 0IU  plan-6  CE11  0.020
 0IU  plan-6  NZ    0.020
 0IU  plan-6  HNZ1  0.020
 0IU  plan-6  HNZ2  0.020

