# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 05:29:22 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4)C(=N)N1
#
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
 I0I  I0I  "3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide"
  ligand  70  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I0I
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
 I0I  C10  C  CR16  0  -0.312  15.9226  45.3700   -6.5008
 I0I  C11  C  CR16  0  -0.240  16.2897  46.3140   -7.4511
 I0I  C12  C  CR16  0  -0.265  16.5428  45.9225   -8.7582
 I0I  C13  C  CR16  0  -0.238  16.4282  44.5827   -9.1062
 I0I  C14  C  CR16  0  -0.295  16.0653  43.6419   -8.1531
 I0I  C15  C  CH3   0  -0.654  16.3574  41.8169   -5.7418
 I0I  C16  C  CR16  0  -0.290  11.3980  40.4604   -4.8754
 I0I  C17  C  CR16  0  -0.227  10.1431  39.9989   -5.2418
 I0I  C18  C  CR16  0  -0.281   9.3748  40.7172   -6.1426
 I0I  C19  C  CR6   0   0.129   7.6311  43.1506   -7.0329
 I0I  C20  C  CR16  0  -0.274   7.3947  43.1991   -5.6653
 I0I  C21  C  CR16  0  -0.248   6.1680  43.6293   -5.1775
 I0I  C22  C  CR16  0  -0.264   5.1658  44.0274   -6.0515
 I0I  C23  C  CR16  0  -0.245   5.3964  43.9858   -7.4201
 I0I  C24  C  CR16  0  -0.283   6.6189  43.5438   -7.9046
 I0I  C25  C  C     0   0.553   9.6564  44.9804   -7.8801
 I0I  C26  C  CH2   0  -0.560   9.8357  46.1123   -8.8467
 I0I  C01  C  CT    0   0.076  10.6783  45.8138  -10.0829
 I0I  C02  C  C     0   0.613  10.0860  43.4038   -9.7004
 I0I  C03  C  CH1   0  -0.233   8.9349  42.6526   -7.6430
 I0I  C04  C  CR6   0   0.139   9.8426  41.9125   -6.6854
 I0I  C05  C  CR16  0  -0.354  11.1154  42.3479   -6.3457
 I0I  C06  C  CR6   0  -0.005  11.8985  41.6244   -5.4472
 I0I  C07  C  C     0   0.515  13.2653  42.0768   -5.0376
 I0I  C08  C  CH1   0  -0.160  15.4087  43.0122   -5.7891
 I0I  C09  C  CR6   0   0.128  15.8086  44.0248   -6.8379
 I0I  C27  C  CH3   0  -0.654  10.2552  46.7764  -11.1936
 I0I  C28  C  CH1   0  -0.184  12.1927  45.9829   -9.7813
 I0I  C29  C  CH3   0  -0.679  13.0780  45.6646  -10.9857
 I0I  C30  C  CH3   0  -0.711  12.6817  45.1792   -8.5807
 I0I  N01  N  NH1   0  -0.649  10.3463  44.4660  -10.5122
 I0I  N02  N  NT    0  -0.559   9.5841  43.7124   -8.4190
 I0I  N03  N  NH1   0  -0.639  14.0279  42.6001   -6.0141
 I0I  O01  O  O     0  -0.483  13.6475  41.9561   -3.8819
 I0I  O02  O  O     0  -0.424   9.4845  45.1640   -6.6952
 I0I  H06  H  HCR6  0   0.253  15.7275  45.6846   -5.4821
 I0I  H07  H  HCR6  0   0.255  16.3775  47.3552   -7.1686
 I0I  H08  H  HCR6  0   0.256  16.8288  46.6553   -9.5017
 I0I  H09  H  HCR6  0   0.256  16.6223  44.2686  -10.1238
 I0I  H10  H  HCR6  0   0.256  15.9838  42.6019   -8.4472
 I0I  H13  H  HCH3  0   0.243  16.0912  41.1459   -4.9261
 I0I  H11  H  HCH3  0   0.229  16.3314  41.2445   -6.6693
 I0I  H12  H  HCH3  0   0.236  17.3810  42.1548   -5.5794
 I0I  H14  H  HCR6  0   0.260  11.9949  39.9036   -4.1654
 I0I  H15  H  HCR6  0   0.262   9.7622  39.0764   -4.8240
 I0I  H16  H  HCR6  0   0.262   8.3943  40.3469   -6.4200
 I0I  H17  H  HCR6  0   0.250   8.1673  42.9074   -4.9667
 I0I  H18  H  HCR6  0   0.253   5.9999  43.6608   -4.1087
 I0I  H19  H  HCR6  0   0.254   4.2111  44.3650   -5.6693
 I0I  H20  H  HCR6  0   0.254   4.6212  44.2881   -8.1124
 I0I  H21  H  HCR6  0   0.255   6.7854  43.5036   -8.9754
 I0I  H22  H  HCH2  0   0.283  10.2290  46.9747   -8.3091
 I0I  H23  H  HCH2  0   0.296   8.8175  46.3713   -9.1605
 I0I  H02  H  HCH1  0   0.288   8.6080  41.9181   -8.3832
 I0I  H03  H  HCR6  0   0.264  11.5021  43.2651   -6.7690
 I0I  H05  H  HCH1  0   0.264  15.4376  43.5094   -4.8177
 I0I  H27  H  HCH3  0   0.236  10.5069  47.8031  -10.9258
 I0I  H26  H  HCH3  0   0.242  10.7453  46.5485  -12.1398
 I0I  H28  H  HCH3  0   0.241   9.1790  46.7198  -11.3566
 I0I  H29  H  HCH1  0   0.226  12.3255  47.0443   -9.5417
 I0I  H32  H  HCH3  0   0.241  14.1201  45.8763  -10.7437
 I0I  H30  H  HCH3  0   0.218  13.0242  44.6082  -11.2583
 I0I  H31  H  HCH3  0   0.236  12.8273  46.2531  -11.8671
 I0I  H33  H  HCH3  0   0.235  12.1865  45.4547   -7.6489
 I0I  H34  H  HCH3  0   0.224  12.5710  44.1029   -8.7330
 I0I  H35  H  HCH3  0   0.268  13.7449  45.3613   -8.4278
 I0I  H01  H  HNH1  0   0.388  10.7708  44.1717  -11.3796
 I0I  H04  H  HNH1  0   0.412  13.7094  42.5324   -6.9690
 I0I  H25  H  H     0   0.348  10.0301  41.4890   -9.5055
 I0I  N04  N  N     0  -0.688  10.2650  42.2252  -10.1545

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
 I0I  C27  C01  single    1.529  0.020  1.529
 I0I  C29  C28  single    1.528  0.020  1.528
 I0I  N01  C01  single    1.453  0.020  1.453
 I0I  N01  C02  single    1.362  0.020  1.362
 I0I  N04  C02  double    1.276  0.020  1.276
 I0I  C01  C28  single    1.553  0.020  1.553
 I0I  C01  C26  single    1.526  0.020  1.526
 I0I  C02  N02  single    1.410  0.020  1.410
 I0I  C28  C30  single    1.525  0.020  1.525
 I0I  C13  C12  aromatic  1.389  0.020  1.389
 I0I  C13  C14  aromatic  1.387  0.020  1.387
 I0I  C12  C11  aromatic  1.388  0.020  1.388
 I0I  C26  C25  single    1.499  0.020  1.499
 I0I  C14  C09  aromatic  1.394  0.020  1.394
 I0I  N02  C25  single    1.380  0.020  1.380
 I0I  N02  C03  single    1.465  0.020  1.465
 I0I  C24  C23  aromatic  1.387  0.020  1.387
 I0I  C24  C19  aromatic  1.392  0.020  1.392
 I0I  C23  C22  aromatic  1.389  0.020  1.389
 I0I  C25  O02  double    1.211  0.020  1.211
 I0I  C03  C19  single    1.523  0.020  1.523
 I0I  C03  C04  single    1.513  0.020  1.513
 I0I  C11  C10  aromatic  1.389  0.020  1.389
 I0I  C19  C20  aromatic  1.389  0.020  1.389
 I0I  C09  C10  aromatic  1.391  0.020  1.391
 I0I  C09  C08  single    1.512  0.020  1.512
 I0I  C22  C21  aromatic  1.388  0.020  1.388
 I0I  C04  C05  aromatic  1.387  0.020  1.387
 I0I  C04  C18  aromatic  1.394  0.020  1.394
 I0I  C05  C06  aromatic  1.394  0.020  1.394
 I0I  C15  C08  single    1.527  0.020  1.527
 I0I  N03  C08  single    1.458  0.020  1.458
 I0I  N03  C07  single    1.345  0.020  1.345
 I0I  C20  C21  aromatic  1.388  0.020  1.388
 I0I  C18  C17  aromatic  1.385  0.020  1.385
 I0I  C06  C07  single    1.497  0.020  1.497
 I0I  C06  C16  aromatic  1.390  0.020  1.390
 I0I  C07  O01  double    1.223  0.020  1.223
 I0I  C17  C16  aromatic  1.386  0.020  1.386
 I0I  C10  H06  single    0.930  0.020  1.080
 I0I  C11  H07  single    0.930  0.020  1.080
 I0I  C12  H08  single    0.930  0.020  1.080
 I0I  C13  H09  single    0.930  0.020  1.080
 I0I  C14  H10  single    0.930  0.020  1.080
 I0I  C15  H13  single    0.970  0.020  1.090
 I0I  C15  H11  single    0.970  0.020  1.090
 I0I  C15  H12  single    0.970  0.020  1.090
 I0I  C16  H14  single    0.930  0.020  1.080
 I0I  C17  H15  single    0.930  0.020  1.080
 I0I  C18  H16  single    0.930  0.020  1.080
 I0I  C20  H17  single    0.930  0.020  1.080
 I0I  C21  H18  single    0.930  0.020  1.080
 I0I  C22  H19  single    0.930  0.020  1.080
 I0I  C23  H20  single    0.930  0.020  1.080
 I0I  C24  H21  single    0.930  0.020  1.080
 I0I  C26  H22  single    0.970  0.020  1.090
 I0I  C26  H23  single    0.970  0.020  1.090
 I0I  C03  H02  single    0.970  0.020  1.090
 I0I  C05  H03  single    0.930  0.020  1.080
 I0I  C08  H05  single    0.970  0.020  1.090
 I0I  C27  H27  single    0.970  0.020  1.090
 I0I  C27  H26  single    0.970  0.020  1.090
 I0I  C27  H28  single    0.970  0.020  1.090
 I0I  C28  H29  single    0.970  0.020  1.090
 I0I  C29  H32  single    0.970  0.020  1.090
 I0I  C29  H30  single    0.970  0.020  1.090
 I0I  C29  H31  single    0.970  0.020  1.090
 I0I  C30  H33  single    0.970  0.020  1.090
 I0I  C30  H34  single    0.970  0.020  1.090
 I0I  C30  H35  single    0.970  0.020  1.090
 I0I  N01  H01  single    0.890  0.020  1.040
 I0I  N03  H04  single    0.860  0.020  1.020
 I0I  N04  H25  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 I0I  H06  C10  C09  119.57  3.000
 I0I  H06  C10  C11  119.56  3.000
 I0I  C09  C10  C11  120.86  3.000
 I0I  H07  C11  C12  120.16  3.000
 I0I  H07  C11  C10  119.78  3.000
 I0I  C12  C11  C10  120.06  3.000
 I0I  H08  C12  C13  120.18  3.000
 I0I  H08  C12  C11  120.28  3.000
 I0I  C13  C12  C11  119.54  3.000
 I0I  H09  C13  C14  119.73  3.000
 I0I  H09  C13  C12  120.04  3.000
 I0I  C14  C13  C12  120.23  3.000
 I0I  H10  C14  C09  120.38  3.000
 I0I  H10  C14  C13  118.94  3.000
 I0I  C09  C14  C13  120.68  3.000
 I0I  H12  C15  H11  108.17  3.000
 I0I  H12  C15  H13  107.99  3.000
 I0I  H11  C15  H13  107.93  3.000
 I0I  H12  C15  C08  110.21  3.000
 I0I  H11  C15  C08  111.71  3.000
 I0I  H13  C15  C08  110.71  3.000
 I0I  H14  C16  C06  120.15  3.000
 I0I  H14  C16  C17  120.10  3.000
 I0I  C06  C16  C17  119.73  3.000
 I0I  H15  C17  C18  119.88  3.000
 I0I  H15  C17  C16  120.03  3.000
 I0I  C18  C17  C16  120.09  3.000
 I0I  H16  C18  C04  119.79  3.000
 I0I  H16  C18  C17  119.41  3.000
 I0I  C04  C18  C17  120.80  3.000
 I0I  C03  C19  C24  117.63  3.000
 I0I  C03  C19  C20  123.48  3.000
 I0I  C24  C19  C20  118.88  3.000
 I0I  H17  C20  C21  119.19  3.000
 I0I  H17  C20  C19  120.34  3.000
 I0I  C21  C20  C19  120.48  3.000
 I0I  H18  C21  C22  120.08  3.000
 I0I  H18  C21  C20  119.55  3.000
 I0I  C22  C21  C20  120.37  3.000
 I0I  H19  C22  C23  120.25  3.000
 I0I  H19  C22  C21  120.27  3.000
 I0I  C23  C22  C21  119.48  3.000
 I0I  H20  C23  C24  119.78  3.000
 I0I  H20  C23  C22  120.21  3.000
 I0I  C24  C23  C22  120.00  3.000
 I0I  H21  C24  C23  119.46  3.000
 I0I  H21  C24  C19  119.74  3.000
 I0I  C23  C24  C19  120.79  3.000
 I0I  O02  C25  N02  120.93  3.000
 I0I  O02  C25  C26  122.22  3.000
 I0I  N02  C25  C26  116.64  3.000
 I0I  H23  C26  H22  106.82  3.000
 I0I  H23  C26  C01  109.10  3.000
 I0I  H22  C26  C01  110.81  3.000
 I0I  H23  C26  C25  104.59  3.000
 I0I  H22  C26  C25  108.82  3.000
 I0I  C01  C26  C25  116.15  3.000
 I0I  N01  C01  C28  112.40  3.000
 I0I  C28  C01  C27  110.01  3.000
 I0I  N01  C01  C27  107.82  3.000
 I0I  C28  C01  C26  111.09  3.000
 I0I  N01  C01  C26  107.14  3.000
 I0I  C27  C01  C26  108.21  3.000
 I0I  N04  C02  N02  125.14  3.000
 I0I  N02  C02  N01  116.03  3.000
 I0I  N04  C02  N01  118.79  3.000
 I0I  H02  C03  N02  105.07  3.000
 I0I  H02  C03  C04  106.22  3.000
 I0I  N02  C03  C04  115.04  3.000
 I0I  H02  C03  C19  103.60  3.000
 I0I  C04  C03  C19  114.83  3.000
 I0I  N02  C03  C19  110.79  3.000
 I0I  C05  C04  C03  123.50  3.000
 I0I  C05  C04  C18  118.80  3.000
 I0I  C03  C04  C18  117.69  3.000
 I0I  H03  C05  C06  119.43  3.000
 I0I  H03  C05  C04  119.88  3.000
 I0I  C06  C05  C04  120.68  3.000
 I0I  C07  C06  C05  122.16  3.000
 I0I  C07  C06  C16  117.99  3.000
 I0I  C05  C06  C16  119.82  3.000
 I0I  O01  C07  N03  123.17  3.000
 I0I  O01  C07  C06  120.93  3.000
 I0I  N03  C07  C06  115.89  3.000
 I0I  H05  C08  N03  106.92  3.000
 I0I  H05  C08  C09  107.78  3.000
 I0I  N03  C08  C09  109.43  3.000
 I0I  H05  C08  C15  108.21  3.000
 I0I  N03  C08  C15  111.83  3.000
 I0I  C09  C08  C15  112.43  3.000
 I0I  C08  C09  C14  121.30  3.000
 I0I  C08  C09  C10  120.07  3.000
 I0I  C14  C09  C10  118.63  3.000
 I0I  H28  C27  H26  107.65  3.000
 I0I  H28  C27  H27  108.27  3.000
 I0I  H26  C27  H27  107.84  3.000
 I0I  H28  C27  C01  110.43  3.000
 I0I  H26  C27  C01  112.00  3.000
 I0I  H27  C27  C01  110.51  3.000
 I0I  H29  C28  C30  107.41  3.000
 I0I  H29  C28  C29  107.68  3.000
 I0I  C30  C28  C29  108.95  3.000
 I0I  H29  C28  C01  105.43  3.000
 I0I  C30  C28  C01  114.08  3.000
 I0I  C29  C28  C01  112.90  3.000
 I0I  H31  C29  H30  108.02  3.000
 I0I  H31  C29  H32  107.13  3.000
 I0I  H30  C29  H32  106.87  3.000
 I0I  H31  C29  C28  113.07  3.000
 I0I  H30  C29  C28  111.69  3.000
 I0I  H32  C29  C28  109.77  3.000
 I0I  H35  C30  H34  106.45  3.000
 I0I  H35  C30  H33  106.31  3.000
 I0I  H34  C30  H33  108.77  3.000
 I0I  H35  C30  C28  109.59  3.000
 I0I  H34  C30  C28  112.14  3.000
 I0I  H33  C30  C28  113.20  3.000
 I0I  H01  N01  C02  111.41  3.000
 I0I  H01  N01  C01  115.35  3.000
 I0I  C02  N01  C01  126.23  3.000
 I0I  C03  N02  C02  118.72  3.000
 I0I  C03  N02  C25  118.76  3.000
 I0I  C02  N02  C25  122.51  3.000
 I0I  H04  N03  C08  117.64  3.000
 I0I  H04  N03  C07  118.81  3.000
 I0I  C08  N03  C07  122.33  3.000
 I0I  H25  N04  C02  114.36  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
 I0I  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 I0I  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 I0I  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 I0I  CONST_04  C14  C09  C10  C11     0.00   0.0  0
 I0I  CONST_05  C09  C14  C13  C12     0.00   0.0  0
 I0I  CONST_06  C09  C10  C11  C12     0.00   0.0  0
 I0I  CONST_07  C04  C05  C06  C16     0.00   0.0  0
 I0I  CONST_08  C04  C18  C17  C16     0.00   0.0  0
 I0I  CONST_09  C05  C04  C18  C17     0.00   0.0  0
 I0I  CONST_10  C05  C06  C16  C17     0.00   0.0  0
 I0I  CONST_11  C06  C05  C04  C18     0.00   0.0  0
 I0I  CONST_12  C06  C16  C17  C18     0.00   0.0  0
 I0I  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 I0I  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 I0I  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 I0I  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 I0I  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 I0I  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 I0I  CONST_22  C08  C09  C10  C11   180.00   0.0  0
 I0I  CONST_23  C08  C09  C14  C13   180.00   0.0  0
 I0I  CONST_24  C03  C04  C18  C17   180.00   0.0  0
 I0I  CONST_25  C07  C06  C16  C17   180.00   0.0  0
 I0I  CONST_26  C03  C19  C20  C21   180.00   0.0  0
 I0I  CONST_27  C03  C19  C24  C23   180.00   0.0  0
 I0I  CONST_28  C06  C05  C04  C03   180.00   0.0  0
 I0I  CONST_29  C07  C06  C05  C04   180.00   0.0  0
 I0I  CONST_30  N04  C02  N02  C25   180.00   0.0  0
 I0I  CONST_35  H08  C12  C11  C10   180.00   0.0  0
 I0I  CONST_36  H10  C14  C09  C10   180.00   0.0  0
 I0I  CONST_37  H09  C13  C12  C11   180.00   0.0  0
 I0I  CONST_38  H10  C14  C13  C12   180.00   0.0  0
 I0I  CONST_39  H06  C10  C11  C12   180.00   0.0  0
 I0I  CONST_40  H07  C11  C12  C13   180.00   0.0  0
 I0I  CONST_41  H08  C12  C13  C14   180.00   0.0  0
 I0I  CONST_42  H06  C10  C09  C14   180.00   0.0  0
 I0I  CONST_43  H03  C05  C06  C16   180.00   0.0  0
 I0I  CONST_44  H16  C18  C17  C16   180.00   0.0  0
 I0I  CONST_45  H03  C05  C04  C18   180.00   0.0  0
 I0I  CONST_46  H14  C16  C17  C18   180.00   0.0  0
 I0I  CONST_47  H20  C23  C24  C19   180.00   0.0  0
 I0I  CONST_48  H18  C21  C20  C19   180.00   0.0  0
 I0I  CONST_49  H21  C24  C19  C20   180.00   0.0  0
 I0I  CONST_50  H19  C22  C21  C20   180.00   0.0  0
 I0I  CONST_51  H20  C23  C22  C21   180.00   0.0  0
 I0I  CONST_52  H21  C24  C23  C22   180.00   0.0  0
 I0I  CONST_53  H17  C20  C21  C22   180.00   0.0  0
 I0I  CONST_54  H18  C21  C22  C23   180.00   0.0  0
 I0I  CONST_55  H19  C22  C23  C24   180.00   0.0  0
 I0I  CONST_56  H17  C20  C19  C24   180.00   0.0  0
 I0I  CONST_57  H15  C17  C18  C04   180.00   0.0  0
 I0I  CONST_58  H16  C18  C04  C05   180.00   0.0  0
 I0I  CONST_59  H14  C16  C06  C05   180.00   0.0  0
 I0I  CONST_60  H15  C17  C16  C06   180.00   0.0  0
 I0I  CONST_61  H09  C13  C14  C09   180.00   0.0  0
 I0I  CONST_62  H07  C11  C10  C09   180.00   0.0  0
 I0I  CONST_63  H01  N01  C02  N02   180.00   0.0  0
 I0I  CONST_64  N04  C02  N02  C03     0.00   0.0  0
 I0I  CONST_66  H25  N04  C02  N01   180.00   0.0  0
 I0I  CONST_67  H25  N04  C02  N02     0.00   0.0  0
 I0I  CONST_68  H01  N01  C02  N04     0.00   0.0  0
 I0I  CONST_69  C08  N03  C07  C06   180.00   0.0  0
 I0I  CONST_70  H04  N03  C07  C06     0.00   0.0  0
 I0I  CONST_71  O01  C07  N03  C08     0.00   0.0  0
 I0I  CONST_72  H04  N03  C07  O01   180.00   0.0  0
 I0I  Var_01    H22  C26  C25  N02  -159.86  30.0  1
 I0I  Var_02    H23  C26  C25  N02    86.27  30.0  1
 I0I  Var_03    N03  C07  C06  C16   141.73  30.0  2
 I0I  Var_04    O01  C07  C06  C16   -37.62  30.0  2
 I0I  Var_05    N03  C07  C06  C05   -39.96  30.0  2
 I0I  Var_06    O01  C07  C06  C05   140.70  30.0  2
 I0I  Var_07    H22  C26  C25  O02    25.40  30.0  1
 I0I  Var_08    H23  C26  C25  O02   -88.46  30.0  1
 I0I  Var_09    H32  C29  C28  C01   175.46  30.0  3
 I0I  Var_10    H30  C29  C28  C01   -66.19  30.0  3
 I0I  Var_11    H31  C29  C28  C01    55.90  30.0  3
 I0I  Var_12    H33  C30  C28  C01   -60.75  30.0  3
 I0I  Var_13    H34  C30  C28  C01    62.78  30.0  3
 I0I  Var_14    H35  C30  C28  C01  -179.24  30.0  3
 I0I  Var_15    H33  C30  C28  C29   172.08  30.0  3
 I0I  Var_16    H34  C30  C28  C29   -64.38  30.0  3
 I0I  Var_17    H35  C30  C28  C29    53.60  30.0  3
 I0I  Var_18    H32  C29  C28  C30   -56.71  30.0  3
 I0I  Var_19    H30  C29  C28  C30    61.64  30.0  3
 I0I  Var_20    H31  C29  C28  C30  -176.27  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
 I0I  chir_01  C01  N01  C28  C26  positiv
 I0I  chir_02  C03  N02  C19  C04  positiv
 I0I  chir_03  C08  N03  C15  C09  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
 I0I  plan-1  C10  0.020
 I0I  plan-1  C11  0.020
 I0I  plan-1  C12  0.020
 I0I  plan-1  C13  0.020
 I0I  plan-1  C14  0.020
 I0I  plan-1  C08  0.020
 I0I  plan-1  C09  0.020
 I0I  plan-1  H06  0.020
 I0I  plan-1  H07  0.020
 I0I  plan-1  H08  0.020
 I0I  plan-1  H09  0.020
 I0I  plan-1  H10  0.020
 I0I  plan-2  C19  0.020
 I0I  plan-2  C20  0.020
 I0I  plan-2  C21  0.020
 I0I  plan-2  C22  0.020
 I0I  plan-2  C23  0.020
 I0I  plan-2  C24  0.020
 I0I  plan-2  C03  0.020
 I0I  plan-2  H17  0.020
 I0I  plan-2  H18  0.020
 I0I  plan-2  H19  0.020
 I0I  plan-2  H20  0.020
 I0I  plan-2  H21  0.020
 I0I  plan-3  C16  0.020
 I0I  plan-3  C17  0.020
 I0I  plan-3  C18  0.020
 I0I  plan-3  C03  0.020
 I0I  plan-3  C04  0.020
 I0I  plan-3  C05  0.020
 I0I  plan-3  C06  0.020
 I0I  plan-3  C07  0.020
 I0I  plan-3  H14  0.020
 I0I  plan-3  H15  0.020
 I0I  plan-3  H16  0.020
 I0I  plan-3  H03  0.020
 I0I  plan-4  C06  0.020
 I0I  plan-4  C07  0.020
 I0I  plan-4  C08  0.020
 I0I  plan-4  N03  0.020
 I0I  plan-4  O01  0.020
 I0I  plan-4  H04  0.020
 I0I  plan-5  C25  0.020
 I0I  plan-5  C26  0.020
 I0I  plan-5  C01  0.020
 I0I  plan-5  C02  0.020
 I0I  plan-5  C03  0.020
 I0I  plan-5  N01  0.020
 I0I  plan-5  N02  0.020
 I0I  plan-5  O02  0.020
 I0I  plan-5  H01  0.020
 I0I  plan-5  H25  0.020
 I0I  plan-5  N04  0.020

