# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 02:44:58 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=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
 5IW  5IW  "(2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide"  peptide  81  41  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5IW
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
 5IW  C30  C  C     0   0.550  15.0184   -8.1011  -21.7016
 5IW  O39  O  O     0  -0.481  13.9880   -7.4489  -21.6023
 5IW  C31  C  C1    0  -0.387  15.0798   -9.3168  -22.5436
 5IW  C32  C  C1    0  -0.251  15.8520  -10.3733  -22.2670
 5IW  C33  C  CR6   0   0.149  15.9203  -11.6310  -23.0090
 5IW  C38  C  CR16  0  -0.305  16.7713  -12.6325  -22.5355
 5IW  C37  C  CR16  0  -0.238  16.8843  -13.8454  -23.1986
 5IW  C36  C  CR16  0  -0.259  16.1444  -14.0774  -24.3491
 5IW  C35  C  CR16  0  -0.231  15.2926  -13.0887  -24.8314
 5IW  C34  C  CR16  0  -0.316  15.1809  -11.8779  -24.1702
 5IW  N29  N  NH1   0  -0.668  16.1472   -7.7570  -21.0428
 5IW  C21  C  CH1   0  -0.168  16.1470   -6.7300  -20.0330
 5IW  C20  C  C     0   0.553  16.0267   -5.3209  -20.6114
 5IW  O40  O  O     0  -0.482  15.4534   -4.4371  -19.9927
 5IW  C22  C  CH2   0  -0.557  17.4219   -6.8366  -19.1834
 5IW  C23  C  CR6   0   0.132  17.5244   -8.1786  -18.5106
 5IW  C24  C  CR16  0  -0.321  18.4240   -9.1391  -18.9638
 5IW  C28  C  CR16  0  -0.295  16.6840   -8.5009  -17.4464
 5IW  C25  C  CR16  0  -0.238  18.4788  -10.3975  -18.3764
 5IW  C27  C  CR16  0  -0.237  16.7371   -9.7548  -16.8555
 5IW  C26  C  CR16  0  -0.266  17.6335  -10.7096  -17.3213
 5IW  N19  N  NH1   0  -0.623  16.6426   -5.1178  -21.7846
 5IW  C14  C  CH1   0  -0.217  16.5645   -3.8588  -22.4842
 5IW  C13  C  C     0   0.575  15.1738   -3.7146  -23.1035
 5IW  O41  O  O     0  -0.483  14.6731   -4.6303  -23.7362
 5IW  C15  C  CH2   0  -0.435  17.6249   -3.7954  -23.5811
 5IW  C16  C  CH1   0  -0.234  19.0686   -3.9101  -23.0851
 5IW  C17  C  CH3   0  -0.662  19.4283   -2.8131  -22.0885
 5IW  C18  C  CH3   0  -0.649  20.0167   -3.8834  -24.2789
 5IW  C07  C  CH2   0  -0.470  11.5508   -4.9115  -20.2080
 5IW  C03  C  CH1   0  -0.223  13.2535   -2.2116  -23.3635
 5IW  C06  C  CH2   0  -0.455  11.7700   -4.0648  -21.4491
 5IW  C10  C  C     0   0.566  11.4317   -2.0501  -19.9366
 5IW  C04  C  CH2   0  -0.443  12.3493   -1.7041  -22.2324
 5IW  C02  C  C1    0   0.197  13.2661   -1.1965  -24.4814
 5IW  C05  C  CH1   0  -0.385  12.2579   -2.6746  -21.0543
 5IW  C08  C  CH2   0  -0.259  10.4623   -4.2957  -19.3562
 5IW  N12  N  NH1   0  -0.622  14.5758   -2.5287  -22.9014
 5IW  N09  N  NH1   0  -0.631  10.6835   -2.8720  -19.1809
 5IW  H30  H  H     0   0.277  14.3801   -9.3276  -23.3711
 5IW  H32  H  H     0   0.265  16.4951  -10.3408  -21.3915
 5IW  H38  H  HCR6  0   0.259  17.3513  -12.4569  -21.6370
 5IW  H37  H  HCR6  0   0.260  17.5498  -14.6082  -22.8160
 5IW  H36  H  HCR6  0   0.261  16.2284  -15.0223  -24.8699
 5IW  H35  H  HCR6  0   0.261  14.7138  -13.2637  -25.7289
 5IW  H34  H  HCR6  0   0.256  14.5132  -11.1236  -24.5665
 5IW  H40  H  HNH1  0   0.414  16.9973   -8.2710  -21.2133
 5IW  H7   H  HCH1  0   0.285  15.2809   -6.8641  -19.3796
 5IW  H8   H  HCH2  0   0.272  18.2967   -6.6626  -19.8156
 5IW  H9   H  HCH2  0   0.282  17.4004   -6.0381  -18.4395
 5IW  H10  H  HCR6  0   0.254  19.0922   -8.9029  -19.7844
 5IW  H12  H  HCR6  0   0.251  15.9805   -7.7635  -17.0762
 5IW  H28  H  HCR6  0   0.254  19.1839  -11.1319  -18.7445
 5IW  H29  H  HCR6  0   0.254  16.0782   -9.9879  -16.0289
 5IW  H11  H  HCR6  0   0.255  17.6734  -11.6885  -16.8613
 5IW  H39  H  HNH1  0   0.405  17.0071   -5.9158  -22.2831
 5IW  H23  H  HCH1  0   0.276  16.7347   -3.0529  -21.7673
 5IW  H2   H  HCH2  0   0.246  17.5059   -2.8470  -24.1145
 5IW  H3   H  HCH2  0   0.243  17.4267   -4.5880  -24.3096
 5IW  H24  H  HCH1  0   0.224  19.1898   -4.8775  -22.5858
 5IW  H4   H  HCH3  0   0.230  18.8334   -2.8681  -21.1756
 5IW  H5   H  HCH3  0   0.231  20.4762   -2.8871  -21.7942
 5IW  H6   H  HCH3  0   0.216  19.2758   -1.8231  -22.5253
 5IW  H25  H  HCH3  0   0.228  21.0528   -4.0031  -23.9590
 5IW  H26  H  HCH3  0   0.226  19.7929   -4.6835  -24.9868
 5IW  H27  H  HCH3  0   0.215  19.9435   -2.9351  -24.8167
 5IW  H20  H  HCH2  0   0.250  11.2645   -5.9297  -20.4735
 5IW  H21  H  HCH2  0   0.233  12.4833   -4.9773  -19.6410
 5IW  H14  H  HCH1  0   0.298  12.8154   -3.1178  -23.7949
 5IW  H18  H  HCH2  0   0.255  12.4994   -4.5483  -22.0997
 5IW  H19  H  HCH2  0   0.231  10.8381   -3.9914  -22.0210
 5IW  H15  H  HCH2  0   0.259  12.7206   -0.7390  -21.8820
 5IW  H16  H  HCH2  0   0.254  11.3522   -1.5269  -22.6456
 5IW  H13  H  H     0   0.198  12.2578   -0.9122  -24.8326
 5IW  H17  H  HCH1  0   0.277  13.2635   -2.7898  -20.6292
 5IW  H22  H  HCH2  0   0.231   9.4867   -4.4647  -19.8234
 5IW  H41  H  HCH2  0   0.250  10.4292   -4.7615  -18.3704
 5IW  H1   H  HNH1  0   0.406  15.0557   -1.8305  -22.3532
 5IW  H31  H  HNH1  0   0.389  10.1482   -2.4178  -18.4549
 5IW  O01  O  O     0  -0.357  14.2578   -0.7251  -24.9700
 5IW  O11  O  O     0  -0.501  11.4792   -0.8465  -19.7089

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
 5IW  C18  C16  single    1.525  0.020  1.525
 5IW  O41  C13  double    1.220  0.020  1.220
 5IW  C15  C16  single    1.531  0.020  1.531
 5IW  C15  C14  single    1.527  0.020  1.527
 5IW  C35  C34  aromatic  1.384  0.020  1.384
 5IW  C35  C36  aromatic  1.391  0.020  1.391
 5IW  C16  C17  single    1.525  0.020  1.525
 5IW  C02  C03  single    1.510  0.020  1.510
 5IW  C02  O01  double    1.202  0.020  1.202
 5IW  C34  C33  aromatic  1.399  0.020  1.399
 5IW  C13  C14  single    1.529  0.020  1.529
 5IW  C13  N12  single    1.343  0.020  1.343
 5IW  C36  C37  aromatic  1.387  0.020  1.387
 5IW  C03  N12  single    1.436  0.020  1.436
 5IW  C03  C04  single    1.534  0.020  1.534
 5IW  C14  N19  single    1.442  0.020  1.442
 5IW  C31  C32  double    1.337  0.020  1.337
 5IW  C31  C30  single    1.480  0.020  1.480
 5IW  N19  C20  single    1.341  0.020  1.341
 5IW  C33  C32  single    1.462  0.020  1.462
 5IW  C33  C38  aromatic  1.397  0.020  1.397
 5IW  C37  C38  aromatic  1.387  0.020  1.387
 5IW  C06  C07  single    1.518  0.020  1.518
 5IW  C06  C05  single    1.525  0.020  1.525
 5IW  C04  C05  single    1.529  0.020  1.529
 5IW  C30  N29  single    1.352  0.020  1.352
 5IW  C30  O39  double    1.224  0.020  1.224
 5IW  N29  C21  single    1.440  0.020  1.440
 5IW  C07  C08  single    1.513  0.020  1.513
 5IW  C05  C10  single    1.524  0.020  1.524
 5IW  C20  C21  single    1.528  0.020  1.528
 5IW  C20  O40  double    1.222  0.020  1.222
 5IW  C21  C22  single    1.536  0.020  1.536
 5IW  C08  N09  single    1.451  0.020  1.451
 5IW  C10  N09  single    1.344  0.020  1.344
 5IW  C10  O11  double    1.226  0.020  1.226
 5IW  C24  C25  aromatic  1.390  0.020  1.390
 5IW  C24  C23  aromatic  1.392  0.020  1.392
 5IW  C22  C23  single    1.505  0.020  1.505
 5IW  C25  C26  aromatic  1.387  0.020  1.387
 5IW  C23  C28  aromatic  1.394  0.020  1.394
 5IW  C26  C27  aromatic  1.390  0.020  1.390
 5IW  C28  C27  aromatic  1.387  0.020  1.387
 5IW  N12  H1   single    0.860  0.020  1.020
 5IW  C15  H2   single    0.970  0.020  1.090
 5IW  C15  H3   single    0.970  0.020  1.090
 5IW  C17  H4   single    0.970  0.020  1.090
 5IW  C17  H5   single    0.970  0.020  1.090
 5IW  C17  H6   single    0.970  0.020  1.090
 5IW  C21  H7   single    0.970  0.020  1.090
 5IW  C22  H8   single    0.970  0.020  1.090
 5IW  C22  H9   single    0.970  0.020  1.090
 5IW  C24  H10  single    0.930  0.020  1.080
 5IW  C26  H11  single    0.930  0.020  1.080
 5IW  C28  H12  single    0.930  0.020  1.080
 5IW  C02  H13  single    0.930  0.020  1.080
 5IW  C03  H14  single    0.970  0.020  1.090
 5IW  C04  H15  single    0.970  0.020  1.090
 5IW  C04  H16  single    0.970  0.020  1.090
 5IW  C05  H17  single    0.970  0.020  1.090
 5IW  C06  H18  single    0.970  0.020  1.090
 5IW  C06  H19  single    0.970  0.020  1.090
 5IW  C07  H20  single    0.970  0.020  1.090
 5IW  C07  H21  single    0.970  0.020  1.090
 5IW  C08  H22  single    0.970  0.020  1.090
 5IW  C14  H23  single    0.970  0.020  1.090
 5IW  C16  H24  single    0.970  0.020  1.090
 5IW  C18  H25  single    0.970  0.020  1.090
 5IW  C18  H26  single    0.970  0.020  1.090
 5IW  C18  H27  single    0.970  0.020  1.090
 5IW  C25  H28  single    0.930  0.020  1.080
 5IW  C27  H29  single    0.930  0.020  1.080
 5IW  C31  H30  single    0.930  0.020  1.080
 5IW  C32  H32  single    0.930  0.020  1.080
 5IW  C34  H34  single    0.930  0.020  1.080
 5IW  C35  H35  single    0.930  0.020  1.080
 5IW  C36  H36  single    0.930  0.020  1.080
 5IW  C37  H37  single    0.930  0.020  1.080
 5IW  C38  H38  single    0.930  0.020  1.080
 5IW  N19  H39  single    0.860  0.020  1.020
 5IW  N29  H40  single    0.860  0.020  1.020
 5IW  C08  H41  single    0.970  0.020  1.090
 5IW  N09  H31  single    0.860  0.020  1.020

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
 5IW  N29  C30  C31  116.86  3.000
 5IW  N29  C30  O39  121.88  3.000
 5IW  C31  C30  O39  121.26  3.000
 5IW  H30  C31  C32  121.53  3.000
 5IW  H30  C31  C30  114.56  3.000
 5IW  C32  C31  C30  123.72  3.000
 5IW  H32  C32  C33  114.01  3.000
 5IW  H32  C32  C31  118.99  3.000
 5IW  C33  C32  C31  126.98  3.000
 5IW  C34  C33  C38  118.48  3.000
 5IW  C38  C33  C32  118.24  3.000
 5IW  C34  C33  C32  123.27  3.000
 5IW  H38  C38  C37  119.63  3.000
 5IW  H38  C38  C33  119.40  3.000
 5IW  C37  C38  C33  120.97  3.000
 5IW  H37  C37  C36  120.22  3.000
 5IW  H37  C37  C38  119.84  3.000
 5IW  C36  C37  C38  119.94  3.000
 5IW  H36  C36  C35  120.07  3.000
 5IW  H36  C36  C37  120.25  3.000
 5IW  C35  C36  C37  119.68  3.000
 5IW  H35  C35  C34  119.64  3.000
 5IW  H35  C35  C36  120.00  3.000
 5IW  C34  C35  C36  120.36  3.000
 5IW  H34  C34  C35  118.98  3.000
 5IW  H34  C34  C33  120.46  3.000
 5IW  C35  C34  C33  120.56  3.000
 5IW  H40  N29  C21  118.84  3.000
 5IW  H40  N29  C30  119.48  3.000
 5IW  C21  N29  C30  121.54  3.000
 5IW  H7   C21  C22  108.57  3.000
 5IW  H7   C21  C20  106.08  3.000
 5IW  C22  C21  C20  109.80  3.000
 5IW  H7   C21  N29  109.37  3.000
 5IW  C22  C21  N29  109.77  3.000
 5IW  C20  C21  N29  113.09  3.000
 5IW  N19  C20  O40  123.31  3.000
 5IW  O40  C20  C21  120.82  3.000
 5IW  N19  C20  C21  115.78  3.000
 5IW  H9   C22  H8   107.07  3.000
 5IW  H9   C22  C23  110.42  3.000
 5IW  H8   C22  C23  110.24  3.000
 5IW  H9   C22  C21  108.06  3.000
 5IW  H8   C22  C21  109.47  3.000
 5IW  C23  C22  C21  111.46  3.000
 5IW  C28  C23  C24  118.60  3.000
 5IW  C28  C23  C22  120.44  3.000
 5IW  C24  C23  C22  120.93  3.000
 5IW  H10  C24  C25  119.53  3.000
 5IW  H10  C24  C23  119.63  3.000
 5IW  C25  C24  C23  120.85  3.000
 5IW  H12  C28  C27  119.61  3.000
 5IW  H12  C28  C23  119.64  3.000
 5IW  C27  C28  C23  120.75  3.000
 5IW  H28  C25  C26  120.18  3.000
 5IW  H28  C25  C24  119.75  3.000
 5IW  C26  C25  C24  120.07  3.000
 5IW  H29  C27  C26  120.03  3.000
 5IW  H29  C27  C28  119.78  3.000
 5IW  C26  C27  C28  120.19  3.000
 5IW  H11  C26  C27  120.17  3.000
 5IW  H11  C26  C25  120.28  3.000
 5IW  C27  C26  C25  119.55  3.000
 5IW  H39  N19  C14  118.05  3.000
 5IW  H39  N19  C20  118.59  3.000
 5IW  C14  N19  C20  122.13  3.000
 5IW  H23  C14  C15  109.43  3.000
 5IW  H23  C14  C13  109.76  3.000
 5IW  C15  C14  C13  109.67  3.000
 5IW  H23  C14  N19  108.50  3.000
 5IW  C13  C14  N19  109.14  3.000
 5IW  C15  C14  N19  110.31  3.000
 5IW  N12  C13  O41  123.90  3.000
 5IW  N12  C13  C14  115.28  3.000
 5IW  O41  C13  C14  120.82  3.000
 5IW  H3   C15  H2   106.46  3.000
 5IW  H3   C15  C16  109.40  3.000
 5IW  H2   C15  C16  108.99  3.000
 5IW  H3   C15  C14  108.80  3.000
 5IW  H2   C15  C14  108.09  3.000
 5IW  C16  C15  C14  114.78  3.000
 5IW  H24  C16  C18  107.67  3.000
 5IW  H24  C16  C17  108.13  3.000
 5IW  C18  C16  C17  110.63  3.000
 5IW  H24  C16  C15  108.56  3.000
 5IW  C17  C16  C15  112.35  3.000
 5IW  C18  C16  C15  109.36  3.000
 5IW  H6   C17  H5   107.66  3.000
 5IW  H6   C17  H4   107.70  3.000
 5IW  H5   C17  H4   107.13  3.000
 5IW  H6   C17  C16  110.95  3.000
 5IW  H5   C17  C16  110.73  3.000
 5IW  H4   C17  C16  112.45  3.000
 5IW  H27  C18  H26  107.65  3.000
 5IW  H27  C18  H25  107.64  3.000
 5IW  H26  C18  H25  107.73  3.000
 5IW  H27  C18  C16  111.03  3.000
 5IW  H26  C18  C16  111.56  3.000
 5IW  H25  C18  C16  111.04  3.000
 5IW  H21  C07  H20  107.10  3.000
 5IW  H21  C07  C08  110.25  3.000
 5IW  H20  C07  C08  109.16  3.000
 5IW  H21  C07  C06  109.53  3.000
 5IW  H20  C07  C06  111.08  3.000
 5IW  C08  C07  C06  109.70  3.000
 5IW  H14  C03  N12  108.20  3.000
 5IW  H14  C03  C02  105.54  3.000
 5IW  N12  C03  C02  112.27  3.000
 5IW  H14  C03  C04  109.17  3.000
 5IW  N12  C03  C04  112.24  3.000
 5IW  C02  C03  C04  109.17  3.000
 5IW  H19  C06  H18  106.69  3.000
 5IW  H19  C06  C05  110.25  3.000
 5IW  H18  C06  C05  110.16  3.000
 5IW  H19  C06  C07  109.94  3.000
 5IW  H18  C06  C07  109.69  3.000
 5IW  C05  C06  C07  110.05  3.000
 5IW  O11  C10  N09  121.17  3.000
 5IW  O11  C10  C05  121.17  3.000
 5IW  N09  C10  C05  117.62  3.000
 5IW  H16  C04  H15  106.73  3.000
 5IW  H16  C04  C05  109.84  3.000
 5IW  H15  C04  C05  109.51  3.000
 5IW  H16  C04  C03  108.20  3.000
 5IW  H15  C04  C03  109.18  3.000
 5IW  C05  C04  C03  113.16  3.000
 5IW  H13  C02  O01  121.52  3.000
 5IW  H13  C02  C03  113.62  3.000
 5IW  O01  C02  C03  124.86  3.000
 5IW  H17  C05  C04  108.07  3.000
 5IW  H17  C05  C10  104.81  3.000
 5IW  C04  C05  C10  109.72  3.000
 5IW  H17  C05  C06  107.31  3.000
 5IW  C10  C05  C06  112.95  3.000
 5IW  C04  C05  C06  113.46  3.000
 5IW  H41  C08  H22  107.02  3.000
 5IW  H41  C08  N09  108.32  3.000
 5IW  H22  C08  N09  109.81  3.000
 5IW  H41  C08  C07  110.90  3.000
 5IW  H22  C08  C07  109.75  3.000
 5IW  N09  C08  C07  110.95  3.000
 5IW  H1   N12  C03  117.38  3.000
 5IW  H1   N12  C13  118.74  3.000
 5IW  C03  N12  C13  123.80  3.000
 5IW  H31  N09  C08  116.56  3.000
 5IW  H31  N09  C10  115.10  3.000
 5IW  C08  N09  C10  128.09  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
 5IW  CONST_01  C36  C35  C34  C33     0.00   0.0  0
 5IW  CONST_02  C36  C37  C38  C33     0.00   0.0  0
 5IW  CONST_03  C35  C34  C33  C38     0.00   0.0  0
 5IW  CONST_04  C35  C36  C37  C38     0.00   0.0  0
 5IW  CONST_05  C34  C35  C36  C37     0.00   0.0  0
 5IW  CONST_06  C34  C33  C38  C37     0.00   0.0  0
 5IW  CONST_07  C26  C25  C24  C23     0.00   0.0  0
 5IW  CONST_08  C26  C27  C28  C23     0.00   0.0  0
 5IW  CONST_09  C27  C26  C25  C24     0.00   0.0  0
 5IW  CONST_10  C27  C28  C23  C24     0.00   0.0  0
 5IW  CONST_11  C25  C24  C23  C28     0.00   0.0  0
 5IW  CONST_12  C25  C26  C27  C28     0.00   0.0  0
 5IW  CONST_13  C08  N09  C10  C05     0.00   0.0  0
 5IW  CONST_14  C35  C34  C33  C32   180.00   0.0  0
 5IW  CONST_15  C37  C38  C33  C32   180.00   0.0  0
 5IW  CONST_16  C25  C24  C23  C22   180.00   0.0  0
 5IW  CONST_17  C27  C28  C23  C22   180.00   0.0  0
 5IW  CONST_18  O11  C10  N09  C08   180.00   0.0  0
 5IW  CONST_19  H35  C35  C34  C33   180.00   0.0  0
 5IW  CONST_20  H37  C37  C38  C33   180.00   0.0  0
 5IW  CONST_21  H34  C34  C33  C38   180.00   0.0  0
 5IW  CONST_22  H36  C36  C37  C38   180.00   0.0  0
 5IW  CONST_23  H35  C35  C36  C37   180.00   0.0  0
 5IW  CONST_24  H34  C34  C35  C36   180.00   0.0  0
 5IW  CONST_25  H38  C38  C37  C36   180.00   0.0  0
 5IW  CONST_26  H37  C37  C36  C35   180.00   0.0  0
 5IW  CONST_27  H36  C36  C35  C34   180.00   0.0  0
 5IW  CONST_28  H38  C38  C33  C34   180.00   0.0  0
 5IW  CONST_29  H28  C25  C24  C23   180.00   0.0  0
 5IW  CONST_30  H29  C27  C28  C23   180.00   0.0  0
 5IW  CONST_31  H11  C26  C25  C24   180.00   0.0  0
 5IW  CONST_32  H12  C28  C23  C24   180.00   0.0  0
 5IW  CONST_33  H10  C24  C23  C28   180.00   0.0  0
 5IW  CONST_34  H11  C26  C27  C28   180.00   0.0  0
 5IW  CONST_35  H29  C27  C26  C25   180.00   0.0  0
 5IW  CONST_36  H28  C25  C26  C27   180.00   0.0  0
 5IW  CONST_37  H10  C24  C25  C26   180.00   0.0  0
 5IW  CONST_38  H12  C28  C27  C26   180.00   0.0  0
 5IW  CONST_39  H31  N09  C10  C05   180.00   0.0  0
 5IW  CONST_40  H31  N09  C10  O11     0.00   0.0  0
 5IW  CONST_41  C21  N29  C30  O39     0.00   0.0  0
 5IW  CONST_42  C21  N29  C30  C31   180.00   0.0  0
 5IW  CONST_43  C14  N19  C20  C21   180.00   0.0  0
 5IW  CONST_44  C14  N19  C20  O40     0.00   0.0  0
 5IW  CONST_45  C03  N12  C13  C14   180.00   0.0  0
 5IW  CONST_46  C03  N12  C13  O41     0.00   0.0  0
 5IW  CONST_47  H40  N29  C30  O39   180.00   0.0  0
 5IW  CONST_48  H40  N29  C30  C31     0.00   0.0  0
 5IW  CONST_49  H39  N19  C20  C21     0.00   0.0  0
 5IW  CONST_50  H39  N19  C20  O40   180.00   0.0  0
 5IW  CONST_51  H1   N12  C13  C14     0.00   0.0  0
 5IW  CONST_52  H1   N12  C13  O41   180.00   0.0  0
 5IW  Var_01    C10  N09  C08  C07    20.48  30.0  1
 5IW  Var_02    N09  C08  C07  C06   -47.78  30.0  1
 5IW  Var_03    C08  C07  C06  C05    62.96  30.0  1
 5IW  Var_04    H31  N09  C08  C07  -165.61  30.0  1
 5IW  Var_05    H22  C08  C07  C06    73.75  30.0  1
 5IW  Var_06    H41  C08  C07  C06  -168.21  30.0  1
 5IW  Var_07    H22  C08  N09  C10  -101.02  30.0  1
 5IW  Var_08    H41  C08  N09  C10   142.43  30.0  1
 5IW  Var_09    H20  C07  C06  C05  -176.28  30.0  1
 5IW  Var_10    H21  C07  C06  C05   -58.17  30.0  1
 5IW  Var_11    H18  C06  C07  C08  -175.69  30.0  1
 5IW  Var_12    H19  C06  C07  C08   -58.67  30.0  1
 5IW  Var_13    H20  C07  C08  N09  -169.70  30.0  1
 5IW  Var_14    H21  C07  C08  N09    72.92  30.0  1
 5IW  Var_15    C34  C33  C32  C31     1.91  30.0  2
 5IW  Var_16    C38  C33  C32  C31  -178.36  30.0  2
 5IW  Var_17    C24  C23  C22  C21   105.72  30.0  2
 5IW  Var_18    C28  C23  C22  C21   -72.04  30.0  2
 5IW  Var_19    H32  C32  C33  C38     0.17  30.0  2
 5IW  Var_20    H32  C32  C33  C34  -179.56  30.0  2
 5IW  Var_21    H8   C22  C23  C24   -16.06  30.0  2
 5IW  Var_22    H9   C22  C23  C24  -134.16  30.0  2
 5IW  Var_23    H8   C22  C23  C28   166.18  30.0  2
 5IW  Var_24    H9   C22  C23  C28    48.08  30.0  2
 5IW  Var_25    C33  C32  C31  C30   176.81   0.0  2
 5IW  Var_26    H30  C31  C32  C33     2.17   0.0  2
 5IW  Var_27    C32  C31  C30  O39  -147.91  30.0  2
 5IW  Var_28    N29  C30  C31  C32    31.51  30.0  2
 5IW  Var_29    C18  C16  C15  C14   177.96  30.0  3
 5IW  Var_30    C17  C16  C15  C14   -58.79  30.0  3
 5IW  Var_31    H32  C32  C31  C30    -1.65   0.0  2
 5IW  Var_32    H30  C31  C30  O39    27.07  30.0  2
 5IW  Var_33    H30  C31  C30  N29  -153.51  30.0  2
 5IW  Var_34    H24  C16  C15  C14    60.74  30.0  3
 5IW  Var_35    H25  C18  C16  C15  -177.77  30.0  3
 5IW  Var_36    H26  C18  C16  C15   -57.59  30.0  3
 5IW  Var_37    H27  C18  C16  C15    62.50  30.0  3
 5IW  Var_38    H4   C17  C16  C15    63.26  30.0  3
 5IW  Var_39    H5   C17  C16  C15  -176.92  30.0  3
 5IW  Var_40    H6   C17  C16  C15   -57.43  30.0  3
 5IW  Var_41    H25  C18  C16  C17    57.97  30.0  3
 5IW  Var_42    H26  C18  C16  C17   178.16  30.0  3
 5IW  Var_43    H27  C18  C16  C17   -61.76  30.0  3
 5IW  Var_44    H2   C15  C16  C17    62.57  30.0  1
 5IW  Var_45    H3   C15  C16  C17   178.60  30.0  1
 5IW  Var_46    H2   C15  C16  C18   -60.68  30.0  1
 5IW  Var_47    H3   C15  C16  C18    55.35  30.0  1
 5IW  Var_48    H4   C17  C16  C18  -174.21  30.0  3
 5IW  Var_49    H5   C17  C16  C18   -54.39  30.0  3
 5IW  Var_50    H6   C17  C16  C18    65.10  30.0  3
 5IW  Var_51    H32  C32  C31  H30  -176.30   0.0  2

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
 5IW  chir_01  C21  N29  C20  C22  positiv
 5IW  chir_02  C14  N19  C13  C15  positiv
 5IW  chir_03  C03  N12  C02  C04  positiv
 5IW  chir_04  C05  C10  C04  C06  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
 5IW  plan-1  C32  0.020
 5IW  plan-1  C33  0.020
 5IW  plan-1  C38  0.020
 5IW  plan-1  C37  0.020
 5IW  plan-1  C36  0.020
 5IW  plan-1  C35  0.020
 5IW  plan-1  C34  0.020
 5IW  plan-1  H38  0.020
 5IW  plan-1  H37  0.020
 5IW  plan-1  H36  0.020
 5IW  plan-1  H35  0.020
 5IW  plan-1  H34  0.020
 5IW  plan-2  C03  0.020
 5IW  plan-2  C02  0.020
 5IW  plan-2  H13  0.020
 5IW  plan-2  O01  0.020
 5IW  plan-3  C30  0.020
 5IW  plan-3  C31  0.020
 5IW  plan-3  C32  0.020
 5IW  plan-3  C33  0.020
 5IW  plan-3  H30  0.020
 5IW  plan-3  H32  0.020
 5IW  plan-4  C22  0.020
 5IW  plan-4  C23  0.020
 5IW  plan-4  C24  0.020
 5IW  plan-4  C28  0.020
 5IW  plan-4  C25  0.020
 5IW  plan-4  C27  0.020
 5IW  plan-4  C26  0.020
 5IW  plan-4  H10  0.020
 5IW  plan-4  H12  0.020
 5IW  plan-4  H28  0.020
 5IW  plan-4  H29  0.020
 5IW  plan-4  H11  0.020
 5IW  plan-5  C30  0.020
 5IW  plan-5  O39  0.020
 5IW  plan-5  C31  0.020
 5IW  plan-5  N29  0.020
 5IW  plan-5  C21  0.020
 5IW  plan-5  H40  0.020
 5IW  plan-6  C21  0.020
 5IW  plan-6  C20  0.020
 5IW  plan-6  O40  0.020
 5IW  plan-6  N19  0.020
 5IW  plan-6  C14  0.020
 5IW  plan-6  H39  0.020
 5IW  plan-7  C14  0.020
 5IW  plan-7  C13  0.020
 5IW  plan-7  O41  0.020
 5IW  plan-7  C03  0.020
 5IW  plan-7  N12  0.020
 5IW  plan-7  H1   0.020
 5IW  plan-8  C10  0.020
 5IW  plan-8  C05  0.020
 5IW  plan-8  C08  0.020
 5IW  plan-8  N09  0.020
 5IW  plan-8  H31  0.020
 5IW  plan-8  O11  0.020

