# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:00:09 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-diazo-3-oxobutan-2-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1
#
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
 I0X  I0X  Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-diazo-3-oxobutan-2-yl]-L-phenylalaninamide  peptide  74  40  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I0X
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
 I0X  C10  C  C      0   0.772  -2.4143   0.6735   0.2931
 I0X  O2   O  O      0  -0.505  -2.1353   1.2740   1.3077
 I0X  O3   O  O2     0  -0.479  -3.4637   0.9631  -0.4833
 I0X  C11  C  CH2    0  -0.239  -4.3400   1.9962  -0.0222
 I0X  C12  C  CR6    0   0.078  -5.4853   2.0586  -0.9865
 I0X  C13  C  CR16   0  -0.282  -6.5323   1.1449  -0.8911
 I0X  C14  C  CR16   0  -0.243  -7.5861   1.1832  -1.7923
 I0X  C15  C  CR16   0  -0.262  -7.6026   2.1383  -2.8021
 I0X  C16  C  CR16   0  -0.241  -6.5625   3.0518  -2.9052
 I0X  C17  C  CR16   0  -0.296  -5.5084   3.0091  -2.0015
 I0X  N1   N  NH1    0  -0.657  -1.7085  -0.3495  -0.2345
 I0X  C1   C  CH1    0  -0.226  -0.7080  -1.0559   0.5162
 I0X  C2   C  C      0   0.576   0.4121  -1.4935  -0.4159
 I0X  O1   O  O      0  -0.479   0.2016  -1.7961  -1.5787
 I0X  C3   C  CH2    0  -0.520  -1.2930  -2.3140   1.1997
 I0X  C4   C  CR6    0   0.133  -2.4384  -1.9538   2.0990
 I0X  C9   C  CR16   0  -0.308  -3.7461  -1.9676   1.6213
 I0X  C5   C  CR16   0  -0.290  -2.2094  -1.5325   3.4064
 I0X  C6   C  CR16   0  -0.238  -4.8011  -1.5593   2.4269
 I0X  C7   C  CR16   0  -0.242  -3.2605  -1.1301   4.2169
 I0X  C8   C  CR16   0  -0.268  -4.5609  -1.1374   3.7272
 I0X  N2   N  NH1    0  -0.633   1.6236  -1.5722   0.1564
 I0X  C18  C  CR6    0   0.133   4.3625  -0.5248   0.3825
 I0X  C19  C  CR6    0   0.376   4.9582   2.2304   0.5180
 I0X  C20  C  CH2    0  -0.565   4.0191  -1.9858   0.2922
 I0X  C23  C  CH3    0  -0.666   6.3658   4.5904  -1.1910
 I0X  C22  C  CH3    0  -0.651   5.1096   5.8478   0.5508
 I0X  C21  C  CH3    0  -0.683   3.8466   4.4493  -1.0796
 I0X  C24  C  CT     0   0.171   5.1397   4.5697  -0.2812
 I0X  C26  C  C      0   0.336   2.4601  -3.7297  -0.6134
 I0X  C25  C  CH1    0  -0.176   2.7223  -2.2280  -0.4946
 I0X  C27  C  CR16   0  -0.289   4.8098   0.1739  -0.7334
 I0X  C28  C  CR16   0  -0.313   4.2270   0.1815   1.5734
 I0X  C29  C  CR16   0  -0.349   5.1093   1.5276  -0.6785
 I0X  C30  C  CR16   0  -0.335   4.5125   1.5350   1.6430
 I0X  O5   O  O      0  -0.425   1.6674  -4.3086   0.1058
 I0X  C31  C  C1     0  -0.262   3.2536  -4.3817  -1.6207
 I0X  N3   N  N      1   0.153   3.1308  -5.6753  -1.7399
 I0X  N4   N  N     -1  -0.099   2.9973  -6.7799  -1.8105
 I0X  H10  H  HCH2   0   0.244  -4.6942   1.7607   0.9839
 I0X  H11  H  HCH2   0   0.248  -3.8126   2.9514   0.0184
 I0X  H13  H  HCR6   0   0.248  -6.5283   0.4031  -0.1009
 I0X  H14  H  HCR6   0   0.259  -8.3969   0.4719  -1.7046
 I0X  H15  H  HCR6   0   0.259  -8.4267   2.1723  -3.5026
 I0X  H16  H  HCR6   0   0.259  -6.5711   3.7986  -3.6882
 I0X  H17  H  HCR6   0   0.256  -4.6997   3.7253  -2.0863
 I0X  H1   H  HNH1   0   0.396  -2.0716  -0.8082  -1.0567
 I0X  H2   H  HCH1   0   0.293  -0.3145  -0.3851   1.2810
 I0X  H3   H  HCH2   0   0.262  -1.6258  -3.0072   0.4233
 I0X  H4   H  HCH2   0   0.267  -0.5012  -2.8176   1.7578
 I0X  H9   H  HCR6   0   0.249  -3.9448  -2.3020   0.6097
 I0X  H5   H  HCR6   0   0.244  -1.1964  -1.5147   3.7926
 I0X  H6   H  HCR6   0   0.250  -5.8123  -1.5777   2.0402
 I0X  H7   H  HCR6   0   0.252  -3.0644  -0.8094   5.2322
 I0X  H8   H  HCR6   0   0.252  -5.3825  -0.8229   4.3581
 I0X  H12  H  HNH1   0   0.405   1.7084  -1.3692   1.1405
 I0X  H18  H  HCH2   0   0.285   4.8269  -2.5341  -0.1961
 I0X  H19  H  HCH2   0   0.273   3.9143  -2.4127   1.2933
 I0X  H26  H  HCH3   0   0.238   6.4111   3.7405  -1.8699
 I0X  H27  H  HCH3   0   0.236   6.3446   5.4908  -1.8060
 I0X  H28  H  HCH3   0   0.239   7.2857   4.6089  -0.6050
 I0X  H23  H  HCH3   0   0.236   6.0086   5.9384   1.1627
 I0X  H24  H  HCH3   0   0.228   5.0603   6.7207  -0.0998
 I0X  H25  H  HCH3   0   0.236   4.2399   5.8683   1.2088
 I0X  H20  H  HCH3   0   0.240   2.9772   4.4171  -0.4210
 I0X  H21  H  HCH3   0   0.244   3.7440   5.3219  -1.7257
 I0X  H22  H  HCH3   0   0.244   3.8202   3.5700  -1.7215
 I0X  H29  H  HCH1   0   0.288   2.8454  -1.8184  -1.5017
 I0X  H30  H  HCR6   0   0.252   4.9400  -0.3446  -1.6770
 I0X  H31  H  HCR6   0   0.252   3.8871  -0.3291   2.4673
 I0X  H32  H  HCR6   0   0.272   5.4687   2.0071  -1.5763
 I0X  H33  H  HCR6   0   0.258   4.3917   2.0659   2.5793
 I0X  H34  H  H      0   0.334   3.9394  -3.8994  -2.2999
 I0X  O4   O  O2     0  -0.504   5.2522   3.5314   0.7172

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
 I0X  N1   C10  single    1.350  0.020  1.350
 I0X  N1   C1   single    1.437  0.020  1.437
 I0X  N1   H1   single    0.860  0.020  1.020
 I0X  O1   C2   double    1.220  0.020  1.220
 I0X  C1   H2   single    0.970  0.020  1.090
 I0X  C2   C1   single    1.521  0.020  1.521
 I0X  C2   N2   single    1.342  0.020  1.342
 I0X  C3   C1   single    1.547  0.020  1.547
 I0X  C3   C4   single    1.500  0.020  1.500
 I0X  C3   H3   single    0.970  0.020  1.090
 I0X  C3   H4   single    0.970  0.020  1.090
 I0X  C4   C9   aromatic  1.392  0.020  1.392
 I0X  C5   C4   aromatic  1.393  0.020  1.393
 I0X  C5   C7   aromatic  1.387  0.020  1.387
 I0X  C5   H5   single    0.930  0.020  1.080
 I0X  C6   H6   single    0.930  0.020  1.080
 I0X  C7   C8   aromatic  1.390  0.020  1.390
 I0X  C7   H7   single    0.930  0.020  1.080
 I0X  C8   C6   aromatic  1.388  0.020  1.388
 I0X  C8   H8   single    0.930  0.020  1.080
 I0X  C9   C6   aromatic  1.389  0.020  1.389
 I0X  C9   H9   single    0.930  0.020  1.080
 I0X  C10  O2   double    1.212  0.020  1.212
 I0X  C11  H10  single    0.970  0.020  1.090
 I0X  C11  H11  single    0.970  0.020  1.090
 I0X  N2   H12  single    0.890  0.020  1.040
 I0X  O3   C10  single    1.337  0.020  1.337
 I0X  O3   C11  single    1.431  0.020  1.431
 I0X  C12  C11  single    1.498  0.020  1.498
 I0X  C12  C13  aromatic  1.393  0.020  1.393
 I0X  C13  H13  single    0.930  0.020  1.080
 I0X  O4   C24  single    1.445  0.020  1.445
 I0X  C14  C13  aromatic  1.387  0.020  1.387
 I0X  C14  H14  single    0.930  0.020  1.080
 I0X  O5   C26  double    1.217  0.020  1.217
 I0X  C15  C14  aromatic  1.390  0.020  1.390
 I0X  C15  H15  single    0.930  0.020  1.080
 I0X  C16  C15  aromatic  1.388  0.020  1.388
 I0X  C16  C17  aromatic  1.389  0.020  1.389
 I0X  C16  H16  single    0.930  0.020  1.080
 I0X  C17  C12  aromatic  1.391  0.020  1.391
 I0X  C17  H17  single    0.930  0.020  1.080
 I0X  C18  C28  aromatic  1.391  0.020  1.391
 I0X  C19  O4   single    1.349  0.020  1.349
 I0X  C19  C30  aromatic  1.396  0.020  1.396
 I0X  C20  C18  single    1.504  0.020  1.504
 I0X  C20  H18  single    0.970  0.020  1.090
 I0X  C20  H19  single    0.970  0.020  1.090
 I0X  C21  C24  single    1.524  0.020  1.524
 I0X  C21  H20  single    0.970  0.020  1.090
 I0X  C21  H21  single    0.970  0.020  1.090
 I0X  C21  H22  single    0.970  0.020  1.090
 I0X  C22  H23  single    0.970  0.020  1.090
 I0X  C22  H24  single    0.970  0.020  1.090
 I0X  C22  H25  single    0.970  0.020  1.090
 I0X  C23  H26  single    0.970  0.020  1.090
 I0X  C23  H27  single    0.970  0.020  1.090
 I0X  C23  H28  single    0.970  0.020  1.090
 I0X  C24  C22  single    1.525  0.020  1.525
 I0X  C24  C23  single    1.527  0.020  1.527
 I0X  C25  N2   single    1.436  0.020  1.436
 I0X  C25  C20  single    1.536  0.020  1.536
 I0X  C25  H29  single    0.970  0.020  1.090
 I0X  C26  C25  single    1.529  0.020  1.529
 I0X  C26  C31  single    1.439  0.020  1.439
 I0X  C27  C18  aromatic  1.390  0.020  1.390
 I0X  C27  C29  aromatic  1.387  0.020  1.387
 I0X  C27  H30  single    0.930  0.020  1.080
 I0X  C28  C30  aromatic  1.385  0.020  1.385
 I0X  C28  H31  single    0.930  0.020  1.080
 I0X  C29  C19  aromatic  1.396  0.020  1.396
 I0X  C29  H32  single    0.930  0.020  1.080
 I0X  C30  H33  single    0.930  0.020  1.080
 I0X  N3   C31  double    1.305  0.020  1.305
 I0X  C31  H34  single    0.930  0.020  1.080
 I0X  N3   N4   double    1.115  0.020  1.115

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
 I0X  N1   C10  O3   110.33  3.000
 I0X  O3   C10  O2   124.03  3.000
 I0X  N1   C10  O2   125.62  3.000
 I0X  C11  O3   C10  116.74  3.000
 I0X  H11  C11  H10  108.12  3.000
 I0X  H11  C11  C12  110.90  3.000
 I0X  H10  C11  C12  110.72  3.000
 I0X  C12  C11  O3   106.90  3.000
 I0X  H11  C11  O3   110.35  3.000
 I0X  H10  C11  O3   109.86  3.000
 I0X  C17  C12  C13  119.06  3.000
 I0X  C17  C12  C11  120.72  3.000
 I0X  C13  C12  C11  120.21  3.000
 I0X  H13  C13  C14  119.70  3.000
 I0X  C14  C13  C12  120.56  3.000
 I0X  H13  C13  C12  119.74  3.000
 I0X  H14  C14  C15  120.11  3.000
 I0X  C15  C14  C13  120.00  3.000
 I0X  H14  C14  C13  119.89  3.000
 I0X  H15  C15  C16  120.12  3.000
 I0X  C16  C15  C14  119.82  3.000
 I0X  H15  C15  C14  120.06  3.000
 I0X  H16  C16  C17  119.86  3.000
 I0X  H16  C16  C15  120.14  3.000
 I0X  C17  C16  C15  120.00  3.000
 I0X  H17  C17  C16  119.68  3.000
 I0X  H17  C17  C12  119.76  3.000
 I0X  C16  C17  C12  120.56  3.000
 I0X  H1   N1   C1   116.93  3.000
 I0X  H1   N1   C10  118.34  3.000
 I0X  C1   N1   C10  122.17  3.000
 I0X  H2   C1   C3   109.08  3.000
 I0X  C3   C1   C2   108.38  3.000
 I0X  H2   C1   C2   109.93  3.000
 I0X  C3   C1   N1   111.56  3.000
 I0X  C2   C1   N1   109.51  3.000
 I0X  H2   C1   N1   108.38  3.000
 I0X  N2   C2   O1   123.20  3.000
 I0X  N2   C2   C1   114.84  3.000
 I0X  O1   C2   C1   121.89  3.000
 I0X  H4   C3   H3   106.95  3.000
 I0X  H4   C3   C4   110.98  3.000
 I0X  H3   C3   C4   110.23  3.000
 I0X  H4   C3   C1   109.07  3.000
 I0X  H3   C3   C1   108.49  3.000
 I0X  C4   C3   C1   111.00  3.000
 I0X  C5   C4   C9   118.66  3.000
 I0X  C5   C4   C3   120.66  3.000
 I0X  C9   C4   C3   120.60  3.000
 I0X  H9   C9   C6   119.53  3.000
 I0X  H9   C9   C4   119.70  3.000
 I0X  C6   C9   C4   120.77  3.000
 I0X  H5   C5   C7   119.68  3.000
 I0X  H5   C5   C4   119.54  3.000
 I0X  C7   C5   C4   120.78  3.000
 I0X  H6   C6   C8   120.09  3.000
 I0X  C8   C6   C9   120.09  3.000
 I0X  H6   C6   C9   119.81  3.000
 I0X  H7   C7   C8   120.11  3.000
 I0X  H7   C7   C5   119.78  3.000
 I0X  C8   C7   C5   120.11  3.000
 I0X  H8   C8   C7   120.22  3.000
 I0X  H8   C8   C6   120.19  3.000
 I0X  C7   C8   C6   119.59  3.000
 I0X  H12  N2   C25  118.05  3.000
 I0X  C25  N2   C2   121.61  3.000
 I0X  H12  N2   C2   118.70  3.000
 I0X  C28  C18  C27  117.59  3.000
 I0X  C27  C18  C20  120.90  3.000
 I0X  C28  C18  C20  121.50  3.000
 I0X  C30  C19  C29  118.33  3.000
 I0X  C29  C19  O4   126.07  3.000
 I0X  C30  C19  O4   115.55  3.000
 I0X  H19  C20  H18  106.52  3.000
 I0X  H19  C20  C25  109.06  3.000
 I0X  H18  C20  C25  108.45  3.000
 I0X  C25  C20  C18  112.14  3.000
 I0X  H19  C20  C18  110.26  3.000
 I0X  H18  C20  C18  110.24  3.000
 I0X  H28  C23  H27  107.78  3.000
 I0X  H28  C23  H26  108.25  3.000
 I0X  H27  C23  H26  107.08  3.000
 I0X  H28  C23  C24  110.93  3.000
 I0X  H27  C23  C24  109.37  3.000
 I0X  H26  C23  C24  113.22  3.000
 I0X  H25  C22  H24  108.00  3.000
 I0X  H25  C22  H23  108.48  3.000
 I0X  H24  C22  H23  107.79  3.000
 I0X  H25  C22  C24  111.13  3.000
 I0X  H24  C22  C24  110.27  3.000
 I0X  H23  C22  C24  111.05  3.000
 I0X  H22  C21  H21  107.14  3.000
 I0X  H22  C21  H20  108.21  3.000
 I0X  H21  C21  H20  107.83  3.000
 I0X  H22  C21  C24  113.14  3.000
 I0X  H21  C21  C24  109.08  3.000
 I0X  H20  C21  C24  111.23  3.000
 I0X  C21  C24  C22  109.58  3.000
 I0X  C22  C24  C23  109.23  3.000
 I0X  C21  C24  C23  111.72  3.000
 I0X  C23  C24  O4   111.04  3.000
 I0X  C22  C24  O4   103.11  3.000
 I0X  C21  C24  O4   111.79  3.000
 I0X  C31  C26  O5   123.89  3.000
 I0X  C31  C26  C25  113.89  3.000
 I0X  O5   C26  C25  122.21  3.000
 I0X  H29  C25  C26  108.39  3.000
 I0X  C26  C25  C20  109.84  3.000
 I0X  H29  C25  C20  108.51  3.000
 I0X  C26  C25  N2   110.65  3.000
 I0X  H29  C25  N2   109.42  3.000
 I0X  C20  C25  N2   109.98  3.000
 I0X  H30  C27  C29  118.36  3.000
 I0X  H30  C27  C18  119.77  3.000
 I0X  C29  C27  C18  121.87  3.000
 I0X  H31  C28  C30  118.91  3.000
 I0X  H31  C28  C18  119.82  3.000
 I0X  C30  C28  C18  121.27  3.000
 I0X  H32  C29  C27  118.19  3.000
 I0X  H32  C29  C19  121.69  3.000
 I0X  C27  C29  C19  120.12  3.000
 I0X  H33  C30  C28  119.97  3.000
 I0X  H33  C30  C19  119.22  3.000
 I0X  C28  C30  C19  120.82  3.000
 I0X  H34  C31  N3   116.46  3.000
 I0X  H34  C31  C26  126.07  3.000
 I0X  N3   C31  C26  117.48  3.000
 I0X  N4   N3   C31  177.82  3.000
 I0X  C24  O4   C19  125.05  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
 I0X  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 I0X  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 I0X  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 I0X  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 I0X  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 I0X  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 I0X  CONST_07  C8   C6   C9   C4      0.00   0.0  0
 I0X  CONST_08  C8   C7   C5   C4      0.00   0.0  0
 I0X  CONST_09  C7   C5   C4   C9      0.00   0.0  0
 I0X  CONST_10  C7   C8   C6   C9      0.00   0.0  0
 I0X  CONST_11  C6   C9   C4   C5      0.00   0.0  0
 I0X  CONST_12  C6   C8   C7   C5      0.00   0.0  0
 I0X  CONST_13  C19  C30  C28  C18     0.00   0.0  0
 I0X  CONST_14  C19  C29  C27  C18     0.00   0.0  0
 I0X  CONST_15  C30  C28  C18  C27     0.00   0.0  0
 I0X  CONST_16  C30  C19  C29  C27     0.00   0.0  0
 I0X  CONST_17  C29  C27  C18  C28     0.00   0.0  0
 I0X  CONST_18  C29  C19  C30  C28     0.00   0.0  0
 I0X  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 I0X  CONST_20  C16  C17  C12  C11   180.00   0.0  0
 I0X  CONST_21  C6   C9   C4   C3    180.00   0.0  0
 I0X  CONST_22  C7   C5   C4   C3    180.00   0.0  0
 I0X  CONST_23  C28  C30  C19  O4    180.00   0.0  0
 I0X  CONST_24  C27  C29  C19  O4    180.00   0.0  0
 I0X  CONST_25  C30  C28  C18  C20   180.00   0.0  0
 I0X  CONST_26  C29  C27  C18  C20   180.00   0.0  0
 I0X  CONST_27  H14  C14  C13  C12   180.00   0.0  0
 I0X  CONST_28  H16  C16  C17  C12   180.00   0.0  0
 I0X  CONST_29  H17  C17  C12  C13   180.00   0.0  0
 I0X  CONST_30  H15  C15  C14  C13   180.00   0.0  0
 I0X  CONST_31  H13  C13  C14  C15   180.00   0.0  0
 I0X  CONST_32  H6   C6   C9   C4    180.00   0.0  0
 I0X  CONST_33  H7   C7   C5   C4    180.00   0.0  0
 I0X  CONST_34  H5   C5   C4   C9    180.00   0.0  0
 I0X  CONST_35  H8   C8   C6   C9    180.00   0.0  0
 I0X  CONST_36  H9   C9   C4   C5    180.00   0.0  0
 I0X  CONST_37  H33  C30  C28  C18   180.00   0.0  0
 I0X  CONST_38  H32  C29  C27  C18   180.00   0.0  0
 I0X  CONST_39  H31  C28  C30  C19   180.00   0.0  0
 I0X  CONST_40  H30  C27  C29  C19   180.00   0.0  0
 I0X  CONST_41  C25  N2   C2   C1    180.00   0.0  0
 I0X  CONST_42  C25  N2   C2   O1      0.00   0.0  0
 I0X  CONST_43  H12  N2   C2   C1      0.00   0.0  0
 I0X  Var_01    C13  C12  C11  O3     80.43  30.0  2
 I0X  Var_02    C9   C4   C3   C1     92.08  30.0  2
 I0X  Var_03    C30  C19  O4   C24  -150.45  30.0  2
 I0X  Var_04    C28  C18  C20  C25   107.65  30.0  2
 I0X  Var_05    C12  C11  O3   C10  -175.36  30.0  3
 I0X  Var_06    C21  C24  O4   C19    43.48  30.0  3
 I0X  Var_07    C1   N1   C10  O2     15.09  30.0  2
 I0X  Var_08    N1   C10  O3   C11   177.55  30.0  3
 I0X  Var_09    N3   C31  C26  C25   176.92  30.0  2
 I0X  Var_10    H34  C31  N3   N4   -178.77   0.0  2
 I0X  Var_11    H20  C21  C24  O4     53.84  30.0  3
 I0X  Var_12    H23  C22  C24  O4     58.61  30.0  3
 I0X  Var_13    H26  C23  C24  O4     71.30  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
 I0X  chir_01  C1   N1  C2   C3   positiv
 I0X  chir_02  C25  N2  C20  C26  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
 I0X  plan-1  C11  0.020
 I0X  plan-1  C12  0.020
 I0X  plan-1  C13  0.020
 I0X  plan-1  C14  0.020
 I0X  plan-1  C15  0.020
 I0X  plan-1  C16  0.020
 I0X  plan-1  C17  0.020
 I0X  plan-1  H13  0.020
 I0X  plan-1  H14  0.020
 I0X  plan-1  H15  0.020
 I0X  plan-1  H16  0.020
 I0X  plan-1  H17  0.020
 I0X  plan-2  C26  0.020
 I0X  plan-2  C31  0.020
 I0X  plan-2  N3   0.020
 I0X  plan-2  N4   0.020
 I0X  plan-2  H34  0.020
 I0X  plan-3  C3   0.020
 I0X  plan-3  C4   0.020
 I0X  plan-3  C9   0.020
 I0X  plan-3  C5   0.020
 I0X  plan-3  C6   0.020
 I0X  plan-3  C7   0.020
 I0X  plan-3  C8   0.020
 I0X  plan-3  H9   0.020
 I0X  plan-3  H5   0.020
 I0X  plan-3  H6   0.020
 I0X  plan-3  H7   0.020
 I0X  plan-3  H8   0.020
 I0X  plan-4  C18  0.020
 I0X  plan-4  C19  0.020
 I0X  plan-4  C20  0.020
 I0X  plan-4  C27  0.020
 I0X  plan-4  C28  0.020
 I0X  plan-4  C29  0.020
 I0X  plan-4  C30  0.020
 I0X  plan-4  H30  0.020
 I0X  plan-4  H31  0.020
 I0X  plan-4  H32  0.020
 I0X  plan-4  H33  0.020
 I0X  plan-4  O4   0.020
 I0X  plan-5  C1   0.020
 I0X  plan-5  C2   0.020
 I0X  plan-5  O1   0.020
 I0X  plan-5  N2   0.020
 I0X  plan-5  C25  0.020
 I0X  plan-5  H12  0.020
 I0X  plan-6  C26  0.020
 I0X  plan-6  C25  0.020
 I0X  plan-6  O5   0.020
 I0X  plan-6  C31  0.020
 I0X  plan-7  C10  0.020
 I0X  plan-7  O2   0.020
 I0X  plan-7  O3   0.020
 I0X  plan-7  N1   0.020

