# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 03:28:43 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
#
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
 0IW  0IW  Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide  peptide  81  41  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0IW
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
 0IW  N1    N  NT    0  -0.504   4.3912   1.3940  -0.5018
 0IW  C     C  C     0   0.758   3.3663   0.9323   0.2783
 0IW  O     O  O     0  -0.532   3.5097   0.7210   1.4763
 0IW  C2    C  CH2   0  -0.321   4.2649   1.7641  -1.8981
 0IW  C3    C  CH2   0  -0.269   5.5675   1.5000  -2.6346
 0IW  N4    N  NT    0  -0.414   6.6778   2.1761  -2.0009
 0IW  CM    C  CH3   0  -0.517   7.9058   1.9963  -2.7406
 0IW  C5    C  CH2   0  -0.284   6.8075   1.7287  -0.6296
 0IW  C6    C  CH2   0  -0.288   5.5372   2.0029   0.1495
 0IW  N     N  NH1   0  -0.685   2.1879   0.6606  -0.3570
 0IW  CA    C  CH1   0  -0.201   0.9875   0.3985   0.3863
 0IW  C1    C  C     0   0.561   0.1390  -0.6174  -0.3702
 0IW  O1    O  O     0  -0.484   0.1361  -0.6557  -1.5909
 0IW  CB    C  CH2   0  -0.536   0.1366   1.6767   0.5849
 0IW  CG    C  CR6   0   0.146   0.9414   2.7967   1.1742
 0IW  CD1   C  CR16  0  -0.309   1.5925   3.7089   0.3483
 0IW  CD2   C  CR16  0  -0.281   1.1029   2.9099   2.5520
 0IW  CE1   C  CR16  0  -0.232   2.3988   4.7044   0.8841
 0IW  CE2   C  CR16  0  -0.243   1.8978   3.9092   3.0931
 0IW  CZ    C  CR16  0  -0.268   2.5535   4.8069   2.2596
 0IW  C21   C  CH2   0  -0.420  -3.0325  -1.8818   0.2913
 0IW  C31   C  CH1   0  -0.108  -1.6175  -2.3376  -0.0723
 0IW  N2    N  NH1   0  -0.632  -0.6347  -1.3877   0.4109
 0IW  C4    C  CH2   0  -0.408  -1.3408  -3.7347   0.4769
 0IW  C51   C  CH2   0  -0.508   0.0300  -4.2810   0.0791
 0IW  C1'   C  CR6   0   0.136   0.2299  -5.6821   0.5857
 0IW  C2'   C  CR16  0  -0.314  -0.2012  -6.7785  -0.1588
 0IW  C3'   C  CR16  0  -0.250  -0.0561  -8.0714   0.3263
 0IW  C4'   C  CR16  0  -0.284   0.5224  -8.2880   1.5707
 0IW  C5'   C  CR16  0  -0.249   0.9559  -7.2035   2.3222
 0IW  C6'   C  CR16  0  -0.326   0.8096  -5.9124   1.8316
 0IW  C12   C  CR16  0  -0.249  -5.3906   3.9802  -2.0064
 0IW  C22   C  CR16  0  -0.258  -5.8154   2.8113  -2.6254
 0IW  C32   C  CR16  0  -0.249  -5.7033   1.5954  -1.9681
 0IW  C41   C  CR6   0  -0.164  -5.1615   1.5729  -0.6896
 0IW  S1    S  S     0   1.212  -4.9880   0.0215   0.1501
 0IW  O11   O  OS    0  -0.670  -5.9835  -0.9123  -0.3736
 0IW  O2    O  OS    0  -0.671  -4.9592   0.2741   1.5902
 0IW  C52   C  CR16  0  -0.254  -4.7340   2.7333  -0.0572
 0IW  C61   C  CR16  0  -0.258  -4.8515   3.9420  -0.7268
 0IW  H21   H  HCH2  0   0.247   3.5005   1.1717  -2.3971
 0IW  H22   H  HCH2  0   0.232   3.9895   2.8215  -1.9981
 0IW  H31   H  HCH2  0   0.196   5.7285   0.4085  -2.6843
 0IW  H32   H  HCH2  0   0.244   5.4615   1.8583  -3.6609
 0IW  HM1   H  HCH3  0   0.233   7.7906   2.3779  -3.7563
 0IW  HM2   H  HCH3  0   0.234   8.7133   2.5527  -2.2628
 0IW  HM3   H  HCH3  0   0.193   8.2221   0.9434  -2.8097
 0IW  H51   H  HCH2  0   0.194   7.0454   0.6516  -0.5731
 0IW  H52   H  HCH2  0   0.240   7.6318   2.2653  -0.1538
 0IW  H61   H  HCH2  0   0.222   5.3852   3.0869   0.2291
 0IW  H62   H  HCH2  0   0.259   5.6377   1.6088   1.1564
 0IW  H     H  HNH1  0   0.392   2.0383   0.9780  -1.2997
 0IW  HA    H  HCH1  0   0.289   1.2698   0.0041   1.3623
 0IW  HB2   H  HCH2  0   0.262  -0.2718   1.9799  -0.3834
 0IW  HB3   H  HCH2  0   0.255  -0.7107   1.4372   1.2319
 0IW  HD1   H  HCR6  0   0.244   1.4667   3.6403  -0.7262
 0IW  HD2   H  HCR6  0   0.239   0.6021   2.2070   3.2081
 0IW  HE1   H  HCR6  0   0.248   2.9027   5.4019   0.2270
 0IW  HE2   H  HCR6  0   0.249   2.0089   3.9874   4.1673
 0IW  HZ    H  HCR6  0   0.249   3.1755   5.5858   2.6818
 0IW  H11   H  HCH2  0   0.286  -2.6629   0.2374  -0.0518
 0IW  H221  H  HCH2  0   0.306  -3.3678  -0.6038  -1.4401
 0IW  H211  H  HCH2  0   0.252  -3.1247  -1.8145   1.3784
 0IW  H24   H  HCH2  0   0.263  -3.7384  -2.6409  -0.0497
 0IW  H3    H  HCH1  0   0.263  -1.5255  -2.3660  -1.1596
 0IW  HN2   H  HNH1  0   0.401  -0.5301  -1.3068   1.4117
 0IW  H41   H  HCH2  0   0.233  -1.4332  -3.7282   1.5682
 0IW  H42   H  HCH2  0   0.243  -2.1194  -4.4062   0.1055
 0IW  H511  H  HCH2  0   0.241   0.1244  -4.2606  -1.0102
 0IW  H521  H  HCH2  0   0.246   0.8140  -3.6330   0.4770
 0IW  H2'   H  HCR6  0   0.244  -0.6531  -6.6176  -1.1314
 0IW  H3'   H  HCR6  0   0.263  -0.3914  -8.9113  -0.2692
 0IW  H4'   H  HCR6  0   0.262   0.6387  -9.2950   1.9499
 0IW  H5'   H  HCR6  0   0.262   1.4131  -7.3637   3.2905
 0IW  H6'   H  HCR6  0   0.265   1.1545  -5.0713   2.4228
 0IW  H2    H  HCR6  0   0.289  -6.2398   2.8456  -3.6197
 0IW  H33   H  HCR6  0   0.306  -6.0369   0.6847  -2.4472
 0IW  H5    H  HCR6  0   0.308  -4.3221   2.7047   0.9427
 0IW  H6    H  HCR6  0   0.291  -4.5274   4.8545  -0.2455
 0IW  C11   C  CH2   0  -0.604  -3.3646  -0.5434  -0.3503
 0IW  H1    H  HCR6  0   0.287  -5.4848   4.9264  -2.5227

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
 0IW  N1   C     single    1.368  0.020  1.368
 0IW  N1   C2    single    1.450  0.020  1.450
 0IW  N1   C6    single    1.452  0.020  1.452
 0IW  C    O     double    1.231  0.020  1.231
 0IW  C    N     single    1.366  0.020  1.366
 0IW  C2   C3    single    1.519  0.020  1.519
 0IW  C3   N4    single    1.446  0.020  1.446
 0IW  N4   CM    single    1.445  0.020  1.445
 0IW  N4   C5    single    1.448  0.020  1.448
 0IW  C5   C6    single    1.515  0.020  1.515
 0IW  N    CA    single    1.458  0.019  1.458
 0IW  CA   C1    single    1.525  0.020  1.525
 0IW  CA   CB    single    1.521  0.033  1.521
 0IW  C1   O1    double    1.221  0.020  1.221
 0IW  C1   N2    single    1.342  0.020  1.342
 0IW  CB   CG    single    1.500  0.020  1.500
 0IW  CG   CD1   aromatic  1.392  0.020  1.392
 0IW  CG   CD2   aromatic  1.392  0.020  1.392
 0IW  CD1  CE1   aromatic  1.389  0.020  1.389
 0IW  CD2  CE2   aromatic  1.387  0.020  1.387
 0IW  CE1  CZ    aromatic  1.388  0.020  1.388
 0IW  CE2  CZ    aromatic  1.389  0.020  1.389
 0IW  C11  C21   single    1.521  0.020  1.521
 0IW  C11  S1    single    1.790  0.020  1.790
 0IW  C21  C31   single    1.530  0.020  1.530
 0IW  C31  N2    single    1.450  0.020  1.450
 0IW  C31  C4    single    1.526  0.020  1.526
 0IW  C4   C51   single    1.528  0.020  1.528
 0IW  C51  C1'   single    1.503  0.020  1.503
 0IW  C1'  C2'   aromatic  1.394  0.020  1.394
 0IW  C1'  C6'   aromatic  1.393  0.020  1.393
 0IW  C2'  C3'   aromatic  1.389  0.020  1.389
 0IW  C3'  C4'   aromatic  1.389  0.020  1.389
 0IW  C4'  C5'   aromatic  1.389  0.020  1.389
 0IW  C5'  C6'   aromatic  1.389  0.020  1.389
 0IW  C12  C22   aromatic  1.389  0.020  1.389
 0IW  C12  C61   aromatic  1.389  0.020  1.389
 0IW  C22  C32   aromatic  1.387  0.020  1.387
 0IW  C32  C41   aromatic  1.389  0.020  1.389
 0IW  C41  S1    single    1.773  0.020  1.773
 0IW  C41  C52   aromatic  1.389  0.020  1.389
 0IW  S1   O11   double    1.462  0.020  1.462
 0IW  S1   O2    double    1.462  0.020  1.462
 0IW  C52  C61   aromatic  1.387  0.020  1.387
 0IW  C2   H21   single    0.970  0.020  1.090
 0IW  C2   H22   single    0.970  0.020  1.090
 0IW  C3   H31   single    0.970  0.020  1.090
 0IW  C3   H32   single    0.970  0.020  1.090
 0IW  CM   HM1   single    0.970  0.020  1.090
 0IW  CM   HM2   single    0.970  0.020  1.090
 0IW  CM   HM3   single    0.970  0.020  1.090
 0IW  C5   H51   single    0.970  0.020  1.090
 0IW  C5   H52   single    0.970  0.020  1.090
 0IW  C6   H61   single    0.970  0.020  1.090
 0IW  C6   H62   single    0.970  0.020  1.090
 0IW  N    H     single    0.860  0.020  0.860
 0IW  CA   HA    single    0.970  0.020  0.970
 0IW  CB   HB2   single    0.970  0.020  1.090
 0IW  CB   HB3   single    0.970  0.020  1.090
 0IW  CD1  HD1   single    0.930  0.020  1.080
 0IW  CD2  HD2   single    0.930  0.020  1.080
 0IW  CE1  HE1   single    0.930  0.020  1.080
 0IW  CE2  HE2   single    0.930  0.020  1.080
 0IW  CZ   HZ    single    0.930  0.020  1.080
 0IW  C11  H11   single    0.970  0.020  1.090
 0IW  C11  H221  single    0.970  0.020  1.090
 0IW  C21  H211  single    0.970  0.020  1.090
 0IW  C21  H24   single    0.970  0.020  1.090
 0IW  C31  H3    single    0.970  0.020  1.090
 0IW  N2   HN2   single    0.860  0.020  1.020
 0IW  C4   H41   single    0.970  0.020  1.090
 0IW  C4   H42   single    0.970  0.020  1.090
 0IW  C51  H511  single    0.970  0.020  1.090
 0IW  C51  H521  single    0.970  0.020  1.090
 0IW  C2'  H2'   single    0.930  0.020  1.080
 0IW  C3'  H3'   single    0.930  0.020  1.080
 0IW  C4'  H4'   single    0.930  0.020  1.080
 0IW  C5'  H5'   single    0.930  0.020  1.080
 0IW  C6'  H6'   single    0.930  0.020  1.080
 0IW  C12  H1    single    0.930  0.020  1.080
 0IW  C22  H2    single    0.930  0.020  1.080
 0IW  C32  H33   single    0.930  0.020  1.080
 0IW  C52  H5    single    0.930  0.020  1.080
 0IW  C61  H6    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0IW  C6    N1   C2    113.18  3.000
 0IW  C6    N1   C     118.49  3.000
 0IW  C2    N1   C     124.75  3.000
 0IW  N     C    O     121.43  3.000
 0IW  N     C    N1    116.63  3.000
 0IW  O     C    N1    121.88  3.000
 0IW  H22   C2   H21   107.85  3.000
 0IW  H22   C2   C3    109.79  3.000
 0IW  H21   C2   C3    106.58  3.000
 0IW  H22   C2   N1    110.82  3.000
 0IW  H21   C2   N1    111.33  3.000
 0IW  C3    C2   N1    110.35  3.000
 0IW  H32   C3   H31   107.22  3.000
 0IW  H32   C3   N4    109.44  3.000
 0IW  H31   C3   N4    111.71  3.000
 0IW  H32   C3   C2    108.37  3.000
 0IW  H31   C3   C2    108.58  3.000
 0IW  N4    C3   C2    111.38  3.000
 0IW  C5    N4   CM    111.73  3.000
 0IW  C5    N4   C3    109.83  3.000
 0IW  CM    N4   C3    111.72  3.000
 0IW  HM3   CM   HM2   107.60  3.000
 0IW  HM3   CM   HM1   107.83  3.000
 0IW  HM2   CM   HM1   107.91  3.000
 0IW  HM3   CM   N4    113.27  3.000
 0IW  HM2   CM   N4    109.97  3.000
 0IW  HM1   CM   N4    110.08  3.000
 0IW  H52   C5   H51   107.11  3.000
 0IW  H52   C5   C6    108.65  3.000
 0IW  H51   C5   C6    109.32  3.000
 0IW  H52   C5   N4    109.16  3.000
 0IW  H51   C5   N4    111.65  3.000
 0IW  C6    C5   N4    110.84  3.000
 0IW  H62   C6   H61   107.70  3.000
 0IW  H62   C6   C5    109.48  3.000
 0IW  H61   C6   C5    109.40  3.000
 0IW  H62   C6   N1    109.68  3.000
 0IW  H61   C6   N1    109.72  3.000
 0IW  C5    C6   N1    110.80  3.000
 0IW  H     N    CA    114.00  3.000
 0IW  H     N    C     120.09  3.000
 0IW  CA    N    C     111.00  2.800
 0IW  HA    CA   CB    109.00  3.000
 0IW  HA    CA   C1    110.33  3.000
 0IW  CB    CA   C1    107.93  3.000
 0IW  HA    CA   N     110.00  3.000
 0IW  CB    CA   N     110.40  1.500
 0IW  C1    CA   N     109.27  3.000
 0IW  N2    C1   O1    124.21  3.000
 0IW  N2    C1   CA    114.48  3.000
 0IW  O1    C1   CA    121.21  3.000
 0IW  HB3   CB   HB2   107.19  3.000
 0IW  HB3   CB   CG    110.31  3.000
 0IW  HB2   CB   CG    109.94  3.000
 0IW  HB3   CB   CA    108.74  3.000
 0IW  HB2   CB   CA    108.69  3.000
 0IW  CG    CB   CA    111.84  3.000
 0IW  CD2   CG   CD1   118.67  3.000
 0IW  CD2   CG   CB    120.79  3.000
 0IW  CD1   CG   CB    120.48  3.000
 0IW  HD1   CD1  CE1   119.68  3.000
 0IW  HD1   CD1  CG    119.49  3.000
 0IW  CE1   CD1  CG    120.83  3.000
 0IW  HD2   CD2  CE2   119.72  3.000
 0IW  HD2   CD2  CG    119.53  3.000
 0IW  CE2   CD2  CG    120.75  3.000
 0IW  HE1   CE1  CZ    120.13  3.000
 0IW  HE1   CE1  CD1   119.87  3.000
 0IW  CZ    CE1  CD1   120.00  3.000
 0IW  HE2   CE2  CZ    120.00  3.000
 0IW  HE2   CE2  CD2   119.87  3.000
 0IW  CZ    CE2  CD2   120.13  3.000
 0IW  HZ    CZ   CE2   120.14  3.000
 0IW  HZ    CZ   CE1   120.24  3.000
 0IW  CE2   CZ   CE1   119.62  3.000
 0IW  H24   C21  H211  107.40  3.000
 0IW  H24   C21  C31   108.46  3.000
 0IW  H211  C21  C31   109.42  3.000
 0IW  H24   C21  C11   109.83  3.000
 0IW  H211  C21  C11   110.31  3.000
 0IW  C31   C21  C11   111.33  3.000
 0IW  H3    C31  C4    108.62  3.000
 0IW  H3    C31  N2    106.97  3.000
 0IW  C4    C31  N2    110.91  3.000
 0IW  H3    C31  C21   108.81  3.000
 0IW  C4    C31  C21   110.78  3.000
 0IW  N2    C31  C21   110.64  3.000
 0IW  HN2   N2   C31   116.95  3.000
 0IW  HN2   N2   C1    118.10  3.000
 0IW  C31   N2   C1    124.94  3.000
 0IW  H42   C4   H41   106.38  3.000
 0IW  H42   C4   C51   109.32  3.000
 0IW  H41   C4   C51   109.70  3.000
 0IW  H42   C4   C31   108.11  3.000
 0IW  H41   C4   C31   109.74  3.000
 0IW  C51   C4   C31   113.34  3.000
 0IW  H521  C51  H511  106.85  3.000
 0IW  H521  C51  C1'   109.57  3.000
 0IW  H511  C51  C1'   109.98  3.000
 0IW  H521  C51  C4    109.69  3.000
 0IW  H511  C51  C4    109.26  3.000
 0IW  C1'   C51  C4    111.39  3.000
 0IW  C6'   C1'  C2'   118.45  3.000
 0IW  C6'   C1'  C51   120.71  3.000
 0IW  C2'   C1'  C51   120.80  3.000
 0IW  H2'   C2'  C3'   119.67  3.000
 0IW  H2'   C2'  C1'   119.42  3.000
 0IW  C3'   C2'  C1'   120.90  3.000
 0IW  H3'   C3'  C4'   120.04  3.000
 0IW  H3'   C3'  C2'   119.85  3.000
 0IW  C4'   C3'  C2'   120.11  3.000
 0IW  H4'   C4'  C5'   120.22  3.000
 0IW  H4'   C4'  C3'   120.24  3.000
 0IW  C5'   C4'  C3'   119.53  3.000
 0IW  H5'   C5'  C6'   119.86  3.000
 0IW  H5'   C5'  C4'   120.01  3.000
 0IW  C6'   C5'  C4'   120.12  3.000
 0IW  H6'   C6'  C5'   119.67  3.000
 0IW  H6'   C6'  C1'   119.45  3.000
 0IW  C5'   C6'  C1'   120.89  3.000
 0IW  H1    C12  C61   119.83  3.000
 0IW  H1    C12  C22   119.77  3.000
 0IW  C61   C12  C22   120.40  3.000
 0IW  H2    C22  C32   119.68  3.000
 0IW  H2    C22  C12   120.20  3.000
 0IW  C32   C22  C12   120.12  3.000
 0IW  H33   C32  C41   120.96  3.000
 0IW  H33   C32  C22   120.22  3.000
 0IW  C41   C32  C22   118.82  3.000
 0IW  C52   C41  S1    119.04  3.000
 0IW  C52   C41  C32   121.71  3.000
 0IW  S1    C41  C32   119.24  3.000
 0IW  O2    S1   O11   118.46  3.000
 0IW  O2    S1   C41   108.50  3.000
 0IW  O11   S1   C41   108.83  3.000
 0IW  O2    S1   C11   108.17  3.000
 0IW  O11   S1   C11   108.41  3.000
 0IW  C41   S1   C11   103.44  3.000
 0IW  H5    C52  C61   120.10  3.000
 0IW  H5    C52  C41   121.06  3.000
 0IW  C61   C52  C41   118.83  3.000
 0IW  H6    C61  C52   119.68  3.000
 0IW  H6    C61  C12   120.20  3.000
 0IW  C52   C61  C12   120.11  3.000
 0IW  H221  C11  H11   108.34  3.000
 0IW  H221  C11  S1    107.09  3.000
 0IW  H11   C11  S1    106.31  3.000
 0IW  H221  C11  C21   111.91  3.000
 0IW  H11   C11  C21   111.95  3.000
 0IW  S1    C11  C21   110.96  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
 0IW  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 0IW  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 0IW  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 0IW  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 0IW  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 0IW  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 0IW  CONST_07  C4'  C3'  C2'  C1'     0.00   0.0  0
 0IW  CONST_08  C4'  C5'  C6'  C1'     0.00   0.0  0
 0IW  CONST_09  C5'  C6'  C1'  C2'     0.00   0.0  0
 0IW  CONST_10  C5'  C4'  C3'  C2'     0.00   0.0  0
 0IW  CONST_11  C6'  C1'  C2'  C3'     0.00   0.0  0
 0IW  CONST_12  C6'  C5'  C4'  C3'     0.00   0.0  0
 0IW  CONST_13  C41  C32  C22  C12     0.00   0.0  0
 0IW  CONST_14  C41  C52  C61  C12     0.00   0.0  0
 0IW  CONST_15  C52  C61  C12  C22     0.00   0.0  0
 0IW  CONST_16  C52  C41  C32  C22     0.00   0.0  0
 0IW  CONST_17  C61  C12  C22  C32     0.00   0.0  0
 0IW  CONST_18  C61  C52  C41  C32     0.00   0.0  0
 0IW  CONST_19  CE1  CD1  CG   CB    180.00   0.0  0
 0IW  CONST_20  CE2  CD2  CG   CB    180.00   0.0  0
 0IW  CONST_21  C3'  C2'  C1'  C51   180.00   0.0  0
 0IW  CONST_22  C5'  C6'  C1'  C51   180.00   0.0  0
 0IW  CONST_23  S1   C41  C32  C22   180.00   0.0  0
 0IW  CONST_24  C61  C52  C41  S1    180.00   0.0  0
 0IW  CONST_25  HE1  CE1  CD1  CG    180.00   0.0  0
 0IW  CONST_26  HE2  CE2  CD2  CG    180.00   0.0  0
 0IW  CONST_27  HD2  CD2  CG   CD1   180.00   0.0  0
 0IW  CONST_28  HZ   CZ   CE1  CD1   180.00   0.0  0
 0IW  CONST_29  HD1  CD1  CG   CD2   180.00   0.0  0
 0IW  CONST_30  H3'  C3'  C2'  C1'   180.00   0.0  0
 0IW  CONST_31  H5'  C5'  C6'  C1'   180.00   0.0  0
 0IW  CONST_32  H6'  C6'  C1'  C2'   180.00   0.0  0
 0IW  CONST_33  H4'  C4'  C3'  C2'   180.00   0.0  0
 0IW  CONST_34  H2'  C2'  C3'  C4'   180.00   0.0  0
 0IW  CONST_35  H33  C32  C22  C12   180.00   0.0  0
 0IW  CONST_36  H5   C52  C61  C12   180.00   0.0  0
 0IW  CONST_37  H6   C61  C12  C22   180.00   0.0  0
 0IW  CONST_38  H1   C12  C22  C32   180.00   0.0  0
 0IW  CONST_39  H2   C22  C32  C41   180.00   0.0  0
 0IW  CONST_40  C2   N1   C    O     180.00   0.0  0
 0IW  CONST_42  N    C    N1   C2      0.00   0.0  0
 0IW  CONST_43  N    C    N1   C6    180.00   0.0  0
 0IW  CONST_44  CA   N    C    N1    180.00   0.0  0
 0IW  CONST_45  H    N    C    N1      0.00   0.0  0
 0IW  CONST_46  CA   N    C    O       0.00   0.0  0
 0IW  CONST_47  C31  N2   C1   CA    180.00   0.0  0
 0IW  CONST_48  C31  N2   C1   O1      0.00   0.0  0
 0IW  CONST_49  HN2  N2   C1   CA      0.00   0.0  0
 0IW  Var_01    N4   C3   C2   N1    -55.36  30.0  1
 0IW  Var_02    N4   C5   C6   N1     55.70  30.0  1
 0IW  Var_03    C5   C6   N1   C2    -53.12  30.0  1
 0IW  Var_04    C5   N4   C3   C2     58.93  30.0  1
 0IW  Var_05    C6   N1   C2   C3     52.63  30.0  1
 0IW  Var_06    C6   C5   N4   C3    -58.87  30.0  1
 0IW  Var_07    CD1  CG   CB   CA     91.37  30.0  2
 0IW  Var_08    C32  C41  S1   C11    89.19  30.0  2
 0IW  Var_09    C2'  C1'  C51  C4     86.85  30.0  2
 0IW  Var_10    HM1  CM   N4   C3     58.76  30.0  3
 0IW  Var_11    C41  S1   C11  C21   179.64  30.0  3
 0IW  Var_12    C1'  C51  C4   C31  -177.24  30.0  3
 0IW  Var_13    S1   C11  C21  C31  -177.02  30.0  1

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
 0IW  chir_01  CA   N   C1   CB  positiv
 0IW  chir_02  C31  N2  C21  C4  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
 0IW  plan-1  CB   0.020
 0IW  plan-1  CG   0.020
 0IW  plan-1  CD1  0.020
 0IW  plan-1  CD2  0.020
 0IW  plan-1  CE1  0.020
 0IW  plan-1  CE2  0.020
 0IW  plan-1  CZ   0.020
 0IW  plan-1  HD1  0.020
 0IW  plan-1  HD2  0.020
 0IW  plan-1  HE1  0.020
 0IW  plan-1  HE2  0.020
 0IW  plan-1  HZ   0.020
 0IW  plan-2  C51  0.020
 0IW  plan-2  C1'  0.020
 0IW  plan-2  C2'  0.020
 0IW  plan-2  C3'  0.020
 0IW  plan-2  C4'  0.020
 0IW  plan-2  C5'  0.020
 0IW  plan-2  C6'  0.020
 0IW  plan-2  H2'  0.020
 0IW  plan-2  H3'  0.020
 0IW  plan-2  H4'  0.020
 0IW  plan-2  H5'  0.020
 0IW  plan-2  H6'  0.020
 0IW  plan-3  C12  0.020
 0IW  plan-3  C22  0.020
 0IW  plan-3  C32  0.020
 0IW  plan-3  C41  0.020
 0IW  plan-3  S1   0.020
 0IW  plan-3  C52  0.020
 0IW  plan-3  C61  0.020
 0IW  plan-3  H2   0.020
 0IW  plan-3  H33  0.020
 0IW  plan-3  H5   0.020
 0IW  plan-3  H6   0.020
 0IW  plan-3  H1   0.020
 0IW  plan-4  N1   0.020
 0IW  plan-4  C    0.020
 0IW  plan-4  O    0.020
 0IW  plan-4  C2   0.020
 0IW  plan-4  C6   0.020
 0IW  plan-4  N    0.020
 0IW  plan-4  CA   0.020
 0IW  plan-4  H    0.020
 0IW  plan-5  CA   0.020
 0IW  plan-5  C1   0.020
 0IW  plan-5  O1   0.020
 0IW  plan-5  C31  0.020
 0IW  plan-5  N2   0.020
 0IW  plan-5  HN2  0.020

