# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 20:12:29 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(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
 I8H  I8H  "(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"
  ligand  88  40  .  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_I8H
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
 I8H  N1   N  NR5   0  -0.474  -15.5123   1.3740  -1.0482
 I8H  N3   N  NH1   0  -0.620  -14.2320  -0.7644   1.3013
 I8H  C4   C  CR15  0  -0.193  -15.7530   0.1012  -0.3788
 I8H  C5   C  C     0   0.567  -15.1322   2.4419  -0.3205
 I8H  C6   C  C     0   0.579  -14.4208  -0.5511  -0.0073
 I8H  C7   C  CH1   0  -0.140  -14.8049   3.7512  -1.0444
 I8H  C8   C  CT    0  -0.119  -13.2732   4.0084  -1.1399
 I8H  C10  C  CH3   0  -0.668  -12.6045   4.2476   0.2162
 I8H  C15  C  CH3   0  -0.640  -19.2301   6.8878  -0.9608
 I8H  C17  C  CH3   0  -0.642  -19.6632   5.1630   0.8157
 I8H  C20  C  CH2   0  -0.433  -12.2774  -0.5170   2.7612
 I8H  C21  C  CR15  0  -0.430  -11.7279   0.6823   2.0059
 I8H  C22  C  CR5   0   0.567  -11.0158   1.6767   2.9113
 I8H  C24  C  CH2   0  -0.470  -10.6786   0.3631   0.9407
 I8H  C26  C  CT    0   0.001  -17.7691  -0.2829  -1.9718
 I8H  C28  C  CH3   0  -0.657  -18.6198  -1.3709  -2.5884
 I8H  C1   C  CR15  0  -0.274  -16.4550  -0.7496  -1.4134
 I8H  C2   C  CR15  0  -0.263  -16.4913   0.0179  -2.7028
 I8H  C3   C  CH2   0  -0.286  -15.7972   1.3376  -2.4820
 I8H  N2   N  NH1   0  -0.685  -15.4698   4.8506  -0.3899
 I8H  C9   C  CH1   0  -0.135  -13.0905  -1.4486   1.8630
 I8H  O1   O  O     0  -0.484  -13.6178  -0.8555  -0.8772
 I8H  O2   O  O     0  -0.490  -15.0356   2.3756   0.8994
 I8H  C11  C  CH3   0  -0.668  -12.6011   2.8077  -1.8080
 I8H  C12  C  CH3   0  -0.633  -13.0533   5.2416  -2.0205
 I8H  N4   N  NH1   0  -0.697  -17.3589   5.9236   0.3416
 I8H  C14  C  CT    0   0.105  -18.7680   6.3260   0.3854
 I8H  O3   O  O     0  -0.531  -17.4975   4.2608  -1.2117
 I8H  C16  C  CH3   0  -0.676  -18.8531   7.4284   1.4406
 I8H  C18  C  CH1   0  -0.039  -13.5954  -2.6958   2.6092
 I8H  C19  C  C     0   0.478  -12.4537  -3.4488   3.2977
 I8H  N5   N  NH1   0  -0.608  -11.6542  -4.2417   2.5661
 I8H  N6   N  NR15  0  -0.630   -9.9463   2.1383   2.2415
 I8H  C23  C  CH2   0  -0.266   -9.7983   1.6134   0.9013
 I8H  O4   O  O     0  -0.488  -12.2824  -3.3019   4.5021
 I8H  O5   O  OH1   0  -0.648  -14.3162  -3.4808   1.6994
 I8H  O6   O  O     0  -0.485  -11.3634   2.0107   4.0315
 I8H  C25  C  CH3   0  -0.506  -11.7029  -4.5840   1.1592
 I8H  C27  C  CH3   0  -0.693  -18.5941   0.7912  -1.3056
 I8H  H1   H  HNH1  0   0.400  -14.9275  -0.4186   1.9457
 I8H  H2   H  HCR5  0   0.275  -16.3732   0.2589   0.5083
 I8H  H3   H  HCH1  0   0.270  -15.1627   3.7082  -2.0734
 I8H  H4   H  HCH3  0   0.249  -12.6976   3.3927   0.8822
 I8H  H5   H  HCH3  0   0.233  -11.5395   4.4292   0.0601
 I8H  H6   H  HCH3  0   0.227  -12.9932   5.1255   0.7366
 I8H  H7   H  HCH3  0   0.221  -20.2585   7.2451  -0.8849
 I8H  H8   H  HCH3  0   0.223  -18.6056   7.7300  -1.2639
 I8H  H9   H  HCH3  0   0.235  -19.1952   6.1345  -1.7457
 I8H  H10  H  HCH3  0   0.224  -19.3298   4.7497   1.7691
 I8H  H11  H  HCH3  0   0.221  -20.6876   5.5155   0.9452
 I8H  H12  H  HCH3  0   0.237  -19.6770   4.3612   0.0802
 I8H  H13  H  HCH2  0   0.244  -12.8972  -0.1802   3.5970
 I8H  H14  H  HCH2  0   0.252  -11.4385  -1.0686   3.1914
 I8H  H15  H  HCR5  0   0.290  -12.5598   1.2368   1.5537
 I8H  H16  H  HCH2  0   0.256  -11.1064   0.1294  -0.0321
 I8H  H17  H  HCH2  0   0.245  -10.0855  -0.4983   1.2594
 I8H  H18  H  HCH3  0   0.229  -19.2567  -1.8405  -1.8358
 I8H  H19  H  HCH3  0   0.229  -19.2691  -0.9593  -3.3634
 I8H  H20  H  HCH3  0   0.228  -18.0131  -2.1548  -3.0441
 I8H  H21  H  HCR5  0   0.267  -16.2547  -1.8145  -1.3978
 I8H  H22  H  HCR5  0   0.262  -16.3054  -0.4730  -3.6508
 I8H  H23  H  HCH2  0   0.258  -14.8801   1.3701  -3.0742
 I8H  H24  H  HCH2  0   0.256  -16.4147   2.1902  -2.7693
 I8H  H25  H  HNH1  0   0.390  -15.0051   5.2438   0.4130
 I8H  H26  H  HCH1  0   0.279  -12.4701  -1.7621   1.0220
 I8H  H27  H  HCH3  0   0.241  -12.6778   1.8967  -1.2113
 I8H  H28  H  HCH3  0   0.235  -13.0256   2.6052  -2.7932
 I8H  H29  H  HCH3  0   0.240  -11.5378   3.0104  -1.9472
 I8H  H30  H  HCH3  0   0.230  -13.4817   6.1409  -1.5777
 I8H  H31  H  HCH3  0   0.229  -11.9847   5.4167  -2.1570
 I8H  H32  H  HCH3  0   0.226  -13.4976   5.1085  -3.0094
 I8H  H33  H  HNH1  0   0.391  -16.7167   6.5240   0.8346
 I8H  H34  H  HCH3  0   0.236  -18.5377   7.0637   2.4200
 I8H  H35  H  HCH3  0   0.234  -18.2264   8.2819   1.1729
 I8H  H36  H  HCH3  0   0.239  -19.8788   7.7853   1.5294
 I8H  H37  H  HCH1  0   0.245  -14.2383  -2.3501   3.4305
 I8H  H38  H  HNH1  0   0.393  -10.9507  -4.7219   3.1075
 I8H  H39  H  HNR5  0   0.394   -9.3802   2.8944   2.5946
 I8H  H40  H  HCH2  0   0.251   -8.7557   1.3855   0.6809
 I8H  H41  H  HCH2  0   0.240  -10.1507   2.3315   0.1555
 I8H  H42  H  HOH1  0   0.461  -14.8105  -4.1471   2.1875
 I8H  H43  H  HCH3  0   0.250  -10.7304  -4.9878   0.8888
 I8H  H44  H  HCH3  0   0.239  -12.4576  -5.3374   0.9365
 I8H  H45  H  HCH3  0   0.244  -11.8802  -3.7194   0.5261
 I8H  H46  H  HCH3  0   0.229  -19.1795   0.3624  -0.4897
 I8H  H47  H  HCH3  0   0.247  -18.0126   1.6144  -0.8975
 I8H  H48  H  HCH3  0   0.230  -19.2984   1.2199  -2.0217
 I8H  C13  C  C     0   0.753  -16.8325   4.9687  -0.4606

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
 I8H  C2   C3   single  1.507  0.020  1.507
 I8H  C2   C26  single  1.503  0.020  1.503
 I8H  C2   C1   single  1.501  0.020  1.501
 I8H  C3   N1   single  1.462  0.020  1.462
 I8H  C12  C8   single  1.531  0.020  1.531
 I8H  C11  C8   single  1.530  0.020  1.530
 I8H  O3   C13  double  1.228  0.020  1.228
 I8H  C15  C14  single  1.530  0.020  1.530
 I8H  C26  C28  single  1.512  0.020  1.512
 I8H  C26  C1   single  1.502  0.020  1.502
 I8H  C26  C27  single  1.509  0.020  1.509
 I8H  C8   C7   single  1.556  0.020  1.556
 I8H  C8   C10  single  1.531  0.020  1.531
 I8H  C7   N2   single  1.442  0.020  1.442
 I8H  C7   C5   single  1.532  0.020  1.532
 I8H  C13  N2   single  1.370  0.020  1.370
 I8H  C13  N4   single  1.354  0.020  1.354
 I8H  O1   C6   double  1.222  0.020  1.222
 I8H  C1   C4   single  1.512  0.020  1.512
 I8H  N1   C5   single  1.347  0.020  1.347
 I8H  N1   C4   single  1.458  0.020  1.458
 I8H  N4   C14  single  1.466  0.020  1.466
 I8H  C17  C14  single  1.529  0.020  1.529
 I8H  C14  C16  single  1.528  0.020  1.528
 I8H  C5   O2   double  1.226  0.020  1.226
 I8H  C25  N5   single  1.449  0.020  1.449
 I8H  C4   C6   single  1.529  0.020  1.529
 I8H  C6   N3   single  1.339  0.020  1.339
 I8H  O5   C18  single  1.401  0.020  1.401
 I8H  N5   C19  single  1.343  0.020  1.343
 I8H  N3   C9   single  1.445  0.020  1.445
 I8H  C24  C23  single  1.530  0.020  1.530
 I8H  C24  C21  single  1.529  0.020  1.529
 I8H  C9   C18  single  1.539  0.020  1.539
 I8H  C9   C20  single  1.528  0.020  1.528
 I8H  C18  C19  single  1.531  0.020  1.531
 I8H  C19  O4   double  1.225  0.020  1.225
 I8H  C23  N6   single  1.447  0.020  1.447
 I8H  C21  C20  single  1.520  0.020  1.520
 I8H  C21  C22  single  1.522  0.020  1.522
 I8H  N6   C22  single  1.344  0.020  1.344
 I8H  C22  O6   double  1.220  0.020  1.220
 I8H  N3   H1   single  0.860  0.020  1.020
 I8H  C4   H2   single  0.970  0.020  1.090
 I8H  C7   H3   single  0.970  0.020  1.090
 I8H  C10  H4   single  0.970  0.020  1.090
 I8H  C10  H5   single  0.970  0.020  1.090
 I8H  C10  H6   single  0.970  0.020  1.090
 I8H  C15  H7   single  0.970  0.020  1.090
 I8H  C15  H8   single  0.970  0.020  1.090
 I8H  C15  H9   single  0.970  0.020  1.090
 I8H  C17  H10  single  0.970  0.020  1.090
 I8H  C17  H11  single  0.970  0.020  1.090
 I8H  C17  H12  single  0.970  0.020  1.090
 I8H  C20  H13  single  0.970  0.020  1.090
 I8H  C20  H14  single  0.970  0.020  1.090
 I8H  C21  H15  single  0.970  0.020  1.090
 I8H  C24  H16  single  0.970  0.020  1.090
 I8H  C24  H17  single  0.970  0.020  1.090
 I8H  C28  H18  single  0.970  0.020  1.090
 I8H  C28  H19  single  0.970  0.020  1.090
 I8H  C28  H20  single  0.970  0.020  1.090
 I8H  C1   H21  single  0.970  0.020  1.090
 I8H  C2   H22  single  0.970  0.020  1.090
 I8H  C3   H23  single  0.970  0.020  1.090
 I8H  C3   H24  single  0.970  0.020  1.090
 I8H  N2   H25  single  0.890  0.020  1.040
 I8H  C9   H26  single  0.970  0.020  1.090
 I8H  C11  H27  single  0.970  0.020  1.090
 I8H  C11  H28  single  0.970  0.020  1.090
 I8H  C11  H29  single  0.970  0.020  1.090
 I8H  C12  H30  single  0.970  0.020  1.090
 I8H  C12  H31  single  0.970  0.020  1.090
 I8H  C12  H32  single  0.970  0.020  1.090
 I8H  N4   H33  single  0.860  0.020  1.020
 I8H  C16  H34  single  0.970  0.020  1.090
 I8H  C16  H35  single  0.970  0.020  1.090
 I8H  C16  H36  single  0.970  0.020  1.090
 I8H  C18  H37  single  0.970  0.020  1.090
 I8H  N5   H38  single  0.860  0.020  1.020
 I8H  N6   H39  single  0.860  0.020  1.020
 I8H  C23  H40  single  0.970  0.020  1.090
 I8H  C23  H41  single  0.970  0.020  1.090
 I8H  O5   H42  single  0.850  0.020  0.980
 I8H  C25  H43  single  0.970  0.020  1.090
 I8H  C25  H44  single  0.970  0.020  1.090
 I8H  C25  H45  single  0.970  0.020  1.090
 I8H  C27  H46  single  0.970  0.020  1.090
 I8H  C27  H47  single  0.970  0.020  1.090
 I8H  C27  H48  single  0.970  0.020  1.090

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
 I8H  C3   N1   C5   127.19  3.000
 I8H  C5   N1   C4   119.38  3.000
 I8H  C3   N1   C4   113.35  3.000
 I8H  H1   N3   C9   117.29  3.000
 I8H  H1   N3   C6   118.17  3.000
 I8H  C9   N3   C6   124.53  3.000
 I8H  H2   C4   C1   111.89  3.000
 I8H  H2   C4   C6   111.01  3.000
 I8H  C1   C4   C6   109.31  3.000
 I8H  H2   C4   N1   109.88  3.000
 I8H  C6   C4   N1   109.88  3.000
 I8H  C1   C4   N1   104.69  3.000
 I8H  O2   C5   C7   120.00  3.000
 I8H  O2   C5   N1   121.14  3.000
 I8H  C7   C5   N1   118.86  3.000
 I8H  O1   C6   C4   120.37  3.000
 I8H  C4   C6   N3   115.35  3.000
 I8H  O1   C6   N3   124.27  3.000
 I8H  H3   C7   N2   107.89  3.000
 I8H  H3   C7   C8   105.76  3.000
 I8H  N2   C7   C8   110.84  3.000
 I8H  H3   C7   C5   110.01  3.000
 I8H  N2   C7   C5   109.80  3.000
 I8H  C8   C7   C5   112.37  3.000
 I8H  C12  C8   C11  108.54  3.000
 I8H  C11  C8   C10  108.52  3.000
 I8H  C12  C8   C10  108.72  3.000
 I8H  C10  C8   C7   113.66  3.000
 I8H  C11  C8   C7   109.25  3.000
 I8H  C12  C8   C7   108.04  3.000
 I8H  H6   C10  H5   106.36  3.000
 I8H  H6   C10  H4   108.04  3.000
 I8H  H5   C10  H4   107.57  3.000
 I8H  H6   C10  C8   113.10  3.000
 I8H  H5   C10  C8   108.99  3.000
 I8H  H4   C10  C8   112.47  3.000
 I8H  H9   C15  H8   108.38  3.000
 I8H  H9   C15  H7   107.87  3.000
 I8H  H8   C15  H7   107.81  3.000
 I8H  H9   C15  C14  111.76  3.000
 I8H  H8   C15  C14  110.78  3.000
 I8H  H7   C15  C14  110.10  3.000
 I8H  H12  C17  H11  107.84  3.000
 I8H  H12  C17  H10  108.38  3.000
 I8H  H11  C17  H10  107.79  3.000
 I8H  H12  C17  C14  112.18  3.000
 I8H  H11  C17  C14  109.71  3.000
 I8H  H10  C17  C14  110.79  3.000
 I8H  H14  C20  H13  106.85  3.000
 I8H  H14  C20  C9   109.40  3.000
 I8H  H13  C20  C9   109.59  3.000
 I8H  H14  C20  C21  108.45  3.000
 I8H  H13  C20  C21  109.98  3.000
 I8H  C9   C20  C21  112.41  3.000
 I8H  H15  C21  C24  109.80  3.000
 I8H  H15  C21  C22  105.65  3.000
 I8H  C24  C21  C22  103.28  3.000
 I8H  H15  C21  C20  109.24  3.000
 I8H  C22  C21  C20  112.90  3.000
 I8H  C24  C21  C20  115.44  3.000
 I8H  O6   C22  N6   126.21  3.000
 I8H  O6   C22  C21  126.30  3.000
 I8H  N6   C22  C21  107.48  3.000
 I8H  H17  C24  H16  107.74  3.000
 I8H  H17  C24  C23  109.83  3.000
 I8H  H16  C24  C23  112.26  3.000
 I8H  H17  C24  C21  109.49  3.000
 I8H  H16  C24  C21  113.45  3.000
 I8H  C23  C24  C21  104.02  3.000
 I8H  C27  C26  C2   122.49  3.000
 I8H  C27  C26  C1   122.35  3.000
 I8H  C2   C26  C1    59.94  3.000
 I8H  C27  C26  C28  112.61  3.000
 I8H  C1   C26  C28  114.85  3.000
 I8H  C2   C26  C28  115.09  3.000
 I8H  H20  C28  H19  107.76  3.000
 I8H  H20  C28  H18  107.65  3.000
 I8H  H19  C28  H18  107.73  3.000
 I8H  H20  C28  C26  111.98  3.000
 I8H  H19  C28  C26  110.66  3.000
 I8H  H18  C28  C26  110.88  3.000
 I8H  H21  C1   C2   121.28  3.000
 I8H  H21  C1   C26  118.18  3.000
 I8H  C2   C1   C26   60.04  3.000
 I8H  H21  C1   C4   117.21  3.000
 I8H  C26  C1   C4   119.06  3.000
 I8H  C2   C1   C4   108.14  3.000
 I8H  H22  C2   C3   116.48  3.000
 I8H  H22  C2   C1   121.05  3.000
 I8H  C3   C2   C1   108.10  3.000
 I8H  H22  C2   C26  118.74  3.000
 I8H  C1   C2   C26   60.02  3.000
 I8H  C3   C2   C26  119.71  3.000
 I8H  H24  C3   H23  108.00  3.000
 I8H  H24  C3   C2   112.64  3.000
 I8H  H23  C3   C2   109.47  3.000
 I8H  H24  C3   N1   110.42  3.000
 I8H  H23  C3   N1   111.55  3.000
 I8H  C2   C3   N1   104.79  3.000
 I8H  H25  N2   C13  117.79  3.000
 I8H  H25  N2   C7   116.53  3.000
 I8H  C13  N2   C7   120.07  3.000
 I8H  H26  C9   C18  109.12  3.000
 I8H  H26  C9   C20  109.00  3.000
 I8H  C18  C9   C20  112.57  3.000
 I8H  H26  C9   N3   106.60  3.000
 I8H  C20  C9   N3   111.11  3.000
 I8H  C18  C9   N3   108.25  3.000
 I8H  H29  C11  H28  107.35  3.000
 I8H  H29  C11  H27  107.04  3.000
 I8H  H28  C11  H27  108.13  3.000
 I8H  H29  C11  C8   109.76  3.000
 I8H  H28  C11  C8   111.65  3.000
 I8H  H27  C11  C8   112.67  3.000
 I8H  H32  C12  H31  107.73  3.000
 I8H  H32  C12  H30  107.97  3.000
 I8H  H31  C12  H30  107.65  3.000
 I8H  H32  C12  C8   111.35  3.000
 I8H  H31  C12  C8   109.98  3.000
 I8H  H30  C12  C8   111.99  3.000
 I8H  H33  N4   C14  115.74  3.000
 I8H  H33  N4   C13  117.53  3.000
 I8H  C14  N4   C13  125.81  3.000
 I8H  C16  C14  N4   105.79  3.000
 I8H  C16  C14  C17  108.76  3.000
 I8H  N4   C14  C17  111.24  3.000
 I8H  C16  C14  C15  109.01  3.000
 I8H  C17  C14  C15  110.48  3.000
 I8H  N4   C14  C15  111.39  3.000
 I8H  H36  C16  H35  107.71  3.000
 I8H  H36  C16  H34  107.96  3.000
 I8H  H35  C16  H34  108.37  3.000
 I8H  H36  C16  C14  110.18  3.000
 I8H  H35  C16  C14  111.25  3.000
 I8H  H34  C16  C14  111.25  3.000
 I8H  H37  C18  O5   111.14  3.000
 I8H  H37  C18  C19  104.77  3.000
 I8H  O5   C18  C19  113.58  3.000
 I8H  H37  C18  C9   107.42  3.000
 I8H  C19  C18  C9   111.84  3.000
 I8H  O5   C18  C9   107.94  3.000
 I8H  O4   C19  N5   121.53  3.000
 I8H  O4   C19  C18  119.16  3.000
 I8H  N5   C19  C18  119.30  3.000
 I8H  H38  N5   C25  115.59  3.000
 I8H  H38  N5   C19  113.81  3.000
 I8H  C25  N5   C19  130.43  3.000
 I8H  H39  N6   C23  122.61  3.000
 I8H  H39  N6   C22  121.99  3.000
 I8H  C23  N6   C22  114.74  3.000
 I8H  H41  C23  H40  107.92  3.000
 I8H  H41  C23  N6   111.13  3.000
 I8H  H40  C23  N6   111.17  3.000
 I8H  H41  C23  C24  111.64  3.000
 I8H  H40  C23  C24  112.64  3.000
 I8H  N6   C23  C24  102.35  3.000
 I8H  H42  O5   C18  108.83  3.000
 I8H  H45  C25  H44  108.56  3.000
 I8H  H45  C25  H43  107.26  3.000
 I8H  H44  C25  H43  108.18  3.000
 I8H  H45  C25  N5   112.54  3.000
 I8H  H44  C25  N5   112.66  3.000
 I8H  H43  C25  N5   107.41  3.000
 I8H  H48  C27  H47  107.09  3.000
 I8H  H48  C27  H46  107.36  3.000
 I8H  H47  C27  H46  107.67  3.000
 I8H  H48  C27  C26  110.02  3.000
 I8H  H47  C27  C26  114.34  3.000
 I8H  H46  C27  C26  110.08  3.000
 I8H  O3   C13  N4   123.96  3.000
 I8H  N4   C13  N2   114.66  3.000
 I8H  O3   C13  N2   121.38  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
 I8H  CONST_01  C23  N6   C22  C21     0.00   0.0  0
 I8H  CONST_02  O6   C22  N6   C23   180.00   0.0  0
 I8H  CONST_03  H39  N6   C22  C21   180.00   0.0  0
 I8H  CONST_04  C7   C5   N1   C4    180.00   0.0  0
 I8H  CONST_05  O2   C5   N1   C4      0.00   0.0  0
 I8H  CONST_06  C3   N1   C5   C7      0.00   0.0  0
 I8H  CONST_07  O2   C5   N1   C3    180.00   0.0  0
 I8H  CONST_08  H39  N6   C22  O6      0.00   0.0  0
 I8H  CONST_09  C9   N3   C6   C4    180.00   0.0  0
 I8H  CONST_10  H1   N3   C6   C4      0.00   0.0  0
 I8H  CONST_11  O3   C13  N2   C7      0.00   0.0  0
 I8H  CONST_12  O1   C6   N3   C9      0.00   0.0  0
 I8H  CONST_13  O3   C13  N4   C14     0.00   0.0  0
 I8H  CONST_14  C25  N5   C19  C18     0.00   0.0  0
 I8H  CONST_15  C25  N5   C19  O4    180.00   0.0  0
 I8H  CONST_16  N4   C13  N2   C7    180.00   0.0  0
 I8H  CONST_17  C14  N4   C13  N2    180.00   0.0  0
 I8H  CONST_18  H1   N3   C6   O1    180.00   0.0  0
 I8H  CONST_20  H33  N4   C13  O3    180.00   0.0  0
 I8H  CONST_21  H38  N5   C19  C18   180.00   0.0  0
 I8H  CONST_22  H38  N5   C19  O4      0.00   0.0  0
 I8H  CONST_23  H33  N4   C13  N2      0.00   0.0  0
 I8H  Var_01    C26  C2   C3   N1     58.97  30.0  1
 I8H  Var_02    C1   C2   C3   N1     -6.26  30.0  1
 I8H  Var_03    C3   C2   C1   C4      0.77  30.0  1
 I8H  Var_04    C26  C2   C1   C4   -113.65  30.0  1
 I8H  Var_05    C2   C3   N1   C4     10.06  30.0  1
 I8H  Var_06    N6   C23  C24  C21    27.19  30.0  1
 I8H  Var_07    C24  C23  N6   C22   -18.54  30.0  1
 I8H  Var_08    C3   C2   C1   C26   114.42  30.0  1
 I8H  Var_09    C28  C26  C1   C4   -159.01  30.0  1
 I8H  Var_10    C27  C26  C1   C4    -16.38  30.0  1
 I8H  Var_11    C2   C3   N1   C5   -166.48  30.0  1
 I8H  Var_12    C3   C2   C26  C28   159.83  30.0  1
 I8H  Var_13    C1   C2   C26  C28  -105.37  30.0  1
 I8H  Var_14    C27  C26  C2   C1    111.37  30.0  1
 I8H  Var_15    C27  C26  C2   C3     16.57  30.0  1
 I8H  Var_16    H22  C2   C3   N1   -146.52  30.0  1
 I8H  Var_17    H22  C2   C1   C4    138.86  30.0  1
 I8H  Var_18    H23  C3   N1   C4   -108.29  30.0  1
 I8H  Var_19    H24  C3   N1   C4    131.60  30.0  1
 I8H  Var_20    H40  C23  C24  C21   146.64  30.0  1
 I8H  Var_21    H41  C23  C24  C21   -91.75  30.0  1
 I8H  Var_22    H40  C23  N6   C22  -139.02  30.0  1
 I8H  Var_23    H41  C23  N6   C22   100.76  30.0  1
 I8H  Var_24    H39  N6   C23  C24   170.56  30.0  1
 I8H  Var_25    H23  C3   C2   C26   178.73  30.0  1
 I8H  Var_26    H24  C3   C2   C26   -61.10  30.0  1
 I8H  Var_27    H21  C1   C2   C26   106.72  30.0  1
 I8H  Var_28    H22  C2   C1   C26  -107.49  30.0  1
 I8H  Var_29    H23  C3   C2   C1    113.49  30.0  1
 I8H  Var_30    H24  C3   C2   C1   -126.33  30.0  1
 I8H  Var_31    H21  C1   C2   C3   -138.86  30.0  1
 I8H  Var_32    H16  C24  C23  N6    150.24  30.0  1
 I8H  Var_33    H17  C24  C23  N6    -89.92  30.0  1
 I8H  Var_34    H23  C3   N1   C5     75.17  30.0  1
 I8H  Var_35    H24  C3   N1   C5    -44.95  30.0  1
 I8H  Var_36    H22  C2   C26  C28     5.90  30.0  1
 I8H  Var_37    H21  C1   C26  C28    -6.00  30.0  1
 I8H  Var_38    H18  C28  C26  C1     88.01  30.0  3
 I8H  Var_39    H19  C28  C26  C1   -152.50  30.0  3
 I8H  Var_40    H20  C28  C26  C1    -32.25  30.0  3
 I8H  Var_41    H46  C27  C26  C1    -81.70  30.0  3
 I8H  Var_42    H47  C27  C26  C1     39.64  30.0  3
 I8H  Var_43    H48  C27  C26  C1    160.18  30.0  3
 I8H  Var_44    H18  C28  C26  C2    154.89  30.0  3
 I8H  Var_45    H19  C28  C26  C2    -85.62  30.0  3
 I8H  Var_46    H20  C28  C26  C2     34.63  30.0  3
 I8H  Var_47    H46  C27  C26  C2   -154.26  30.0  3
 I8H  Var_48    H47  C27  C26  C2    -32.92  30.0  3
 I8H  Var_49    H48  C27  C26  C2     87.61  30.0  3
 I8H  Var_50    H22  C2   C26  C27  -137.36  30.0  1
 I8H  Var_51    H21  C1   C26  C27   136.63  30.0  1
 I8H  Var_52    H46  C27  C26  C28    61.67  30.0  3
 I8H  Var_53    H47  C27  C26  C28  -176.99  30.0  3
 I8H  Var_54    H48  C27  C26  C28   -56.45  30.0  3
 I8H  Var_55    H18  C28  C26  C27   -58.25  30.0  3
 I8H  Var_56    H19  C28  C26  C27    61.24  30.0  3
 I8H  Var_57    H20  C28  C26  C27  -178.51  30.0  3
 I8H  Var_58    C15  C14  N4   C13   -61.67  30.0  3
 I8H  Var_59    C17  C14  N4   C13    62.07  30.0  3
 I8H  Var_60    C16  C14  N4   C13  -179.99  30.0  3
 I8H  Var_61    H30  C12  C8   C7     63.65  30.0  3
 I8H  Var_62    H31  C12  C8   C7   -176.70  30.0  3
 I8H  Var_63    H32  C12  C8   C7    -57.35  30.0  3
 I8H  Var_64    H27  C11  C8   C7    -65.04  30.0  3
 I8H  Var_65    H28  C11  C8   C7     56.87  30.0  3
 I8H  Var_66    H29  C11  C8   C7    175.78  30.0  3
 I8H  Var_67    H4   C10  C8   C7     61.40  30.0  3
 I8H  Var_68    H5   C10  C8   C7   -179.40  30.0  3
 I8H  Var_69    H6   C10  C8   C7    -61.33  30.0  3
 I8H  Var_70    H30  C12  C8   C10   -60.14  30.0  3
 I8H  Var_71    H31  C12  C8   C10    59.51  30.0  3
 I8H  Var_72    H32  C12  C8   C10   178.86  30.0  3
 I8H  Var_73    H27  C11  C8   C10    59.38  30.0  3
 I8H  Var_74    H28  C11  C8   C10  -178.70  30.0  3
 I8H  Var_75    H29  C11  C8   C10   -59.79  30.0  3
 I8H  Var_76    H33  N4   C14  C15   107.03  30.0  3
 I8H  Var_77    H10  C17  C14  C15   179.24  30.0  3
 I8H  Var_78    H11  C17  C14  C15   -61.87  30.0  3
 I8H  Var_79    H12  C17  C14  C15    57.97  30.0  3
 I8H  Var_80    H34  C16  C14  C15   179.58  30.0  3
 I8H  Var_81    H35  C16  C14  C15   -59.50  30.0  3
 I8H  Var_82    H36  C16  C14  C15    59.89  30.0  3
 I8H  Var_83    H7   C15  C14  C17    59.81  30.0  3
 I8H  Var_84    H8   C15  C14  C17   178.97  30.0  3
 I8H  Var_85    H9   C15  C14  C17   -60.06  30.0  3
 I8H  Var_86    H33  N4   C14  C17  -129.22  30.0  3
 I8H  Var_87    H34  C16  C14  C17    59.05  30.0  3
 I8H  Var_88    H35  C16  C14  C17   179.98  30.0  3
 I8H  Var_89    H36  C16  C14  C17   -60.64  30.0  3
 I8H  Var_90    H30  C12  C8   C11  -178.00  30.0  3
 I8H  Var_91    H31  C12  C8   C11   -58.35  30.0  3
 I8H  Var_92    H32  C12  C8   C11    61.00  30.0  3
 I8H  Var_93    H4   C10  C8   C11   -60.36  30.0  3
 I8H  Var_94    H5   C10  C8   C11    58.84  30.0  3
 I8H  Var_95    H6   C10  C8   C11   176.91  30.0  3
 I8H  Var_96    H27  C11  C8   C12   177.37  30.0  3
 I8H  Var_97    H28  C11  C8   C12   -60.72  30.0  3
 I8H  Var_98    H29  C11  C8   C12    58.20  30.0  3
 I8H  Var_99    H4   C10  C8   C12  -178.23  30.0  3
 I8H  Var_100   H5   C10  C8   C12   -59.04  30.0  3
 I8H  Var_101   H6   C10  C8   C12    59.04  30.0  3
 I8H  Var_102   H7   C15  C14  N4   -176.02  30.0  3
 I8H  Var_103   H8   C15  C14  N4    -56.86  30.0  3
 I8H  Var_104   H9   C15  C14  N4     64.11  30.0  3
 I8H  Var_105   H10  C17  C14  N4     54.98  30.0  3
 I8H  Var_106   H11  C17  C14  N4    173.87  30.0  3
 I8H  Var_107   H12  C17  C14  N4    -66.29  30.0  3
 I8H  Var_108   H34  C16  C14  N4    -60.53  30.0  3
 I8H  Var_109   H35  C16  C14  N4     60.40  30.0  3
 I8H  Var_110   H36  C16  C14  N4    179.78  30.0  3
 I8H  Var_111   H7   C15  C14  C16   -59.65  30.0  3
 I8H  Var_112   H8   C15  C14  C16    59.51  30.0  3
 I8H  Var_113   H9   C15  C14  C16  -179.52  30.0  3
 I8H  Var_114   H33  N4   C14  C16   -11.29  30.0  3
 I8H  Var_115   H10  C17  C14  C16   -61.15  30.0  3
 I8H  Var_116   H11  C17  C14  C16    57.74  30.0  3
 I8H  Var_117   H12  C17  C14  C16   177.58  30.0  3
 I8H  Var_118   H43  C25  N5   C19   162.69  30.0  3
 I8H  Var_119   H44  C25  N5   C19   -78.28  30.0  3
 I8H  Var_120   H45  C25  N5   C19    44.86  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
 I8H  chir_01  C4   C1   N1   C6   positiv
 I8H  chir_02  C7   N2   C8   C5   negativ
 I8H  chir_03  C21  C24  C20  C22  negativ
 I8H  chir_06  C9   N3   C18  C20  positiv
 I8H  chir_07  C18  O5   C9   C19  positiv
 I8H  chir_08  C1   C2   C26  C4   both
 I8H  chir_09  C2   C1   C26  C3   both

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
 I8H  plan-1  N1   0.020
 I8H  plan-1  C4   0.020
 I8H  plan-1  C5   0.020
 I8H  plan-1  C7   0.020
 I8H  plan-1  C3   0.020
 I8H  plan-1  O2   0.020
 I8H  plan-2  C21  0.020
 I8H  plan-2  C22  0.020
 I8H  plan-2  N6   0.020
 I8H  plan-2  C23  0.020
 I8H  plan-2  O6   0.020
 I8H  plan-2  H39  0.020
 I8H  plan-3  N3   0.020
 I8H  plan-3  C4   0.020
 I8H  plan-3  C6   0.020
 I8H  plan-3  C9   0.020
 I8H  plan-3  O1   0.020
 I8H  plan-3  H1   0.020
 I8H  plan-4  C18  0.020
 I8H  plan-4  C19  0.020
 I8H  plan-4  N5   0.020
 I8H  plan-4  O4   0.020
 I8H  plan-4  C25  0.020
 I8H  plan-4  H38  0.020
 I8H  plan-5  C7   0.020
 I8H  plan-5  N2   0.020
 I8H  plan-5  N4   0.020
 I8H  plan-5  C14  0.020
 I8H  plan-5  O3   0.020
 I8H  plan-5  H25  0.020
 I8H  plan-5  H33  0.020
 I8H  plan-5  C13  0.020

