# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:08:34 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)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
 CIX  CIX  "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide"  peptide  77  35  .  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 (side chain)
;

data_comp_CIX
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
 CIX  C1   C  CR16  0  -0.288   7.8428  -0.9099   1.0626
 CIX  C2   C  CR16  0  -0.242   8.8257  -0.3118   1.8394
 CIX  C3   C  CR16  0  -0.261   9.1642   1.0187   1.6281
 CIX  C4   C  CR16  0  -0.242   8.5167   1.7470   0.6383
 CIX  C5   C  CR16  0  -0.292   7.5340   1.1457  -0.1359
 CIX  C6   C  CR6   0   0.077   7.1898  -0.1875   0.0679
 CIX  C7   C  CH2   0  -0.240   6.1102  -0.8238  -0.7531
 CIX  O8   O  O2    0  -0.480   4.8777  -0.6208  -0.0505
 CIX  C9   C  C     0   0.763   3.7533  -0.9730  -0.6827
 CIX  O10  O  O     0  -0.520   3.7215  -1.4459  -1.8010
 CIX  N11  N  NH1   0  -0.664   2.6767  -0.7136   0.0819
 CIX  C12  C  CH1   0  -0.197   1.3373  -1.0677  -0.3266
 CIX  C17  C  C     0   0.561   0.3810  -0.0486   0.2808
 CIX  O18  O  O     0  -0.485   0.4185   0.2006   1.4767
 CIX  C13  C  CH2   0  -0.403   0.9501  -2.4748   0.1485
 CIX  C14  C  CH1   0  -0.260  -0.4754  -2.9168  -0.1888
 CIX  C15  C  CH3   0  -0.651  -0.7120  -3.0115  -1.6924
 CIX  C16  C  CH3   0  -0.647  -0.7676  -4.2574   0.4786
 CIX  N19  N  NH1   0  -0.621  -0.4944   0.4962  -0.5764
 CIX  C20  C  CH1   0  -0.250  -1.6126   1.3229  -0.1791
 CIX  C25  C  C     0   0.612  -2.8927   0.5498  -0.4709
 CIX  O26  O  O     0  -0.494  -3.1178   0.1024  -1.5920
 CIX  C21  C  CH2   0  -0.408  -1.6414   2.6554  -0.9287
 CIX  C22  C  CH1   0  -0.234  -0.3974   3.5252  -0.7509
 CIX  C23  C  CH3   0  -0.652  -0.5546   4.8004  -1.5743
 CIX  C24  C  CH3   0  -0.671  -0.1214   3.8630   0.7105
 CIX  C28  C  CH1   0  -0.287  -4.9808  -0.3588   0.3489
 CIX  C29  C  CH2   0  -0.465  -5.9912   0.0539   1.4246
 CIX  C30  C  CH1   0  -0.262  -7.3626  -0.6171   1.3155
 CIX  C31  C  CH3   0  -0.654  -7.2765  -2.1392   1.3778
 CIX  C32  C  CH3   0  -0.646  -8.2819  -0.0905   2.4136
 CIX  N27  N  NH1   0  -0.646  -3.7580   0.4095   0.5320
 CIX  B33  B  B     0   0.530  -5.5640  -0.0939  -1.1215
 CIX  O34  O  OH1   0  -0.614  -5.9556  -1.0949  -1.9606
 CIX  O35  O  OH1   0  -0.625  -5.9149   1.1615  -1.5276
 CIX  H38  H  HCR6  0   0.256   7.5846  -1.9492   1.2286
 CIX  H39  H  HCR6  0   0.258   9.3286  -0.8857   2.6068
 CIX  H40  H  HCR6  0   0.259   9.9327   1.4863   2.2301
 CIX  H41  H  HCR6  0   0.259   8.7792   2.7829   0.4670
 CIX  H42  H  HCR6  0   0.255   7.0349   1.7186  -0.9087
 CIX  H36  H  HCH2  0   0.248   6.0605  -0.3675  -1.7432
 CIX  H37  H  HCH2  0   0.247   6.2946  -1.8930  -0.8800
 CIX  H35  H  HNH1  0   0.400   2.8143  -0.4249   1.0391
 CIX  H25  H  HCH1  0   0.273   1.2986  -1.0206  -1.4155
 CIX  H26  H  HCH2  0   0.239   1.6608  -3.1803  -0.2935
 CIX  H27  H  HCH2  0   0.234   1.0969  -2.5185   1.2317
 CIX  H28  H  HCH1  0   0.225  -1.1796  -2.1852   0.2242
 CIX  H32  H  HCH3  0   0.233  -1.7381  -3.3133  -1.9046
 CIX  H33  H  HCH3  0   0.219  -0.5425  -2.0660  -2.2082
 CIX  H34  H  HCH3  0   0.219  -0.0458  -3.7528  -2.1400
 CIX  H29  H  HCH3  0   0.227  -0.6347  -4.2036   1.5604
 CIX  H30  H  HCH3  0   0.228  -1.7923  -4.5792   0.2846
 CIX  H31  H  HCH3  0   0.216  -0.1002  -5.0350   0.0991
 CIX  H24  H  HNH1  0   0.404  -0.4410   0.2398  -1.5506
 CIX  H14  H  HCH1  0   0.288  -1.5205   1.5049   0.8917
 CIX  H15  H  HCH2  0   0.241  -1.7968   2.4604  -1.9940
 CIX  H16  H  HCH2  0   0.238  -2.5214   3.2093  -0.5852
 CIX  H17  H  HCH1  0   0.223   0.4641   2.9757  -1.1451
 CIX  H21  H  HCH3  0   0.215  -1.3976   5.3959  -1.2155
 CIX  H22  H  HCH3  0   0.228   0.3394   5.4222  -1.5090
 CIX  H23  H  HCH3  0   0.226  -0.7293   4.5794  -2.6288
 CIX  H18  H  HCH3  0   0.231   0.7209   4.5521   0.7936
 CIX  H19  H  HCH3  0   0.216  -0.9875   4.3440   1.1721
 CIX  H20  H  HCH3  0   0.232   0.1265   2.9813   1.3019
 CIX  H10  H  HCH1  0   0.247  -4.7408  -1.4210   0.4843
 CIX  H9   H  HCH2  0   0.231  -6.1281   1.1399   1.3855
 CIX  H4   H  HCH1  0   0.234  -7.8105  -0.3380   0.3544
 CIX  H1   H  HCH3  0   0.232  -8.2728  -2.5834   1.3533
 CIX  H2   H  HCH3  0   0.218  -6.7178  -2.5626   0.5423
 CIX  H3   H  HCH3  0   0.219  -6.7906  -2.4633   2.3011
 CIX  H5   H  HCH3  0   0.226  -8.3589   0.9977   2.3834
 CIX  H6   H  HCH3  0   0.228  -9.2891  -0.4971   2.3108
 CIX  H7   H  HCH3  0   0.216  -7.9116  -0.3713   3.4024
 CIX  H13  H  HNH1  0   0.402  -3.4934   0.6987   1.4613
 CIX  H12  H  HOH1  0   0.472  -5.6829  -1.9657  -1.6603
 CIX  H11  H  HOH1  0   0.467  -5.6794   1.8487  -0.8977
 CIX  H8   H  HCH2  0   0.234  -5.5736  -0.1646   2.4154

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
 CIX  C32  C30  single    1.526  0.020  1.526
 CIX  C31  C30  single    1.526  0.020  1.526
 CIX  C30  C29  single    1.531  0.020  1.531
 CIX  C29  C28  single    1.532  0.020  1.532
 CIX  B33  C28  single    1.604  0.020  1.604
 CIX  B33  O34  single    1.364  0.020  1.364
 CIX  B33  O35  single    1.365  0.020  1.365
 CIX  C28  N27  single    1.456  0.020  1.456
 CIX  N27  C25  single    1.332  0.020  1.332
 CIX  C15  C14  single    1.525  0.020  1.525
 CIX  C25  O26  double    1.228  0.020  1.228
 CIX  C25  C20  single    1.524  0.020  1.524
 CIX  C13  C14  single    1.530  0.020  1.530
 CIX  C13  C12  single    1.535  0.020  1.535
 CIX  C14  C16  single    1.526  0.020  1.526
 CIX  C20  N19  single    1.446  0.020  1.446
 CIX  C20  C21  single    1.529  0.020  1.529
 CIX  O18  C17  double    1.222  0.020  1.222
 CIX  C17  N19  single    1.341  0.020  1.341
 CIX  C17  C12  single    1.524  0.020  1.524
 CIX  C12  N11  single    1.444  0.020  1.444
 CIX  C21  C22  single    1.528  0.020  1.528
 CIX  N11  C9   single    1.346  0.020  1.346
 CIX  C23  C22  single    1.526  0.020  1.526
 CIX  C22  C24  single    1.525  0.020  1.525
 CIX  C9   O8   single    1.337  0.020  1.337
 CIX  C9   O10  double    1.215  0.020  1.215
 CIX  O8   C7   single    1.433  0.020  1.433
 CIX  C7   C6   single    1.498  0.020  1.498
 CIX  C1   C6   aromatic  1.392  0.020  1.392
 CIX  C1   C2   aromatic  1.388  0.020  1.388
 CIX  C6   C5   aromatic  1.392  0.020  1.392
 CIX  C5   C4   aromatic  1.388  0.020  1.388
 CIX  C2   C3   aromatic  1.389  0.020  1.389
 CIX  C4   C3   aromatic  1.389  0.020  1.389
 CIX  C31  H1   single    0.970  0.020  1.090
 CIX  C31  H2   single    0.970  0.020  1.090
 CIX  C31  H3   single    0.970  0.020  1.090
 CIX  C30  H4   single    0.970  0.020  1.090
 CIX  C32  H5   single    0.970  0.020  1.090
 CIX  C32  H6   single    0.970  0.020  1.090
 CIX  C32  H7   single    0.970  0.020  1.090
 CIX  C29  H8   single    0.970  0.020  1.090
 CIX  C29  H9   single    0.970  0.020  1.090
 CIX  C28  H10  single    0.970  0.020  1.090
 CIX  O35  H11  single    0.850  0.020  0.980
 CIX  O34  H12  single    0.850  0.020  0.980
 CIX  N27  H13  single    0.860  0.020  1.020
 CIX  C20  H14  single    0.970  0.020  1.090
 CIX  C21  H15  single    0.970  0.020  1.090
 CIX  C21  H16  single    0.970  0.020  1.090
 CIX  C22  H17  single    0.970  0.020  1.090
 CIX  C24  H18  single    0.970  0.020  1.090
 CIX  C24  H19  single    0.970  0.020  1.090
 CIX  C24  H20  single    0.970  0.020  1.090
 CIX  C23  H21  single    0.970  0.020  1.090
 CIX  C23  H22  single    0.970  0.020  1.090
 CIX  C23  H23  single    0.970  0.020  1.090
 CIX  N19  H24  single    0.860  0.020  1.020
 CIX  C12  H25  single    0.970  0.020  1.090
 CIX  C13  H26  single    0.970  0.020  1.090
 CIX  C13  H27  single    0.970  0.020  1.090
 CIX  C14  H28  single    0.970  0.020  1.090
 CIX  C16  H29  single    0.970  0.020  1.090
 CIX  C16  H30  single    0.970  0.020  1.090
 CIX  C16  H31  single    0.970  0.020  1.090
 CIX  C15  H32  single    0.970  0.020  1.090
 CIX  C15  H33  single    0.970  0.020  1.090
 CIX  C15  H34  single    0.970  0.020  1.090
 CIX  N11  H35  single    0.860  0.020  1.020
 CIX  C7   H36  single    0.970  0.020  1.090
 CIX  C7   H37  single    0.970  0.020  1.090
 CIX  C1   H38  single    0.930  0.020  1.080
 CIX  C2   H39  single    0.930  0.020  1.080
 CIX  C3   H40  single    0.930  0.020  1.080
 CIX  C4   H41  single    0.930  0.020  1.080
 CIX  C5   H42  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
 CIX  H38  C1   C6   119.69  3.000
 CIX  H38  C1   C2   119.75  3.000
 CIX  C6   C1   C2   120.56  3.000
 CIX  H39  C2   C3   120.17  3.000
 CIX  H39  C2   C1   119.83  3.000
 CIX  C3   C2   C1   120.01  3.000
 CIX  H40  C3   C4   120.05  3.000
 CIX  H40  C3   C2   120.15  3.000
 CIX  C4   C3   C2   119.80  3.000
 CIX  H41  C4   C5   119.88  3.000
 CIX  H41  C4   C3   120.10  3.000
 CIX  C5   C4   C3   120.02  3.000
 CIX  H42  C5   C6   119.79  3.000
 CIX  H42  C5   C4   119.66  3.000
 CIX  C6   C5   C4   120.55  3.000
 CIX  C7   C6   C5   120.31  3.000
 CIX  C5   C6   C1   119.06  3.000
 CIX  C7   C6   C1   120.62  3.000
 CIX  H37  C7   H36  108.15  3.000
 CIX  H37  C7   O8   109.92  3.000
 CIX  H36  C7   O8   110.27  3.000
 CIX  H37  C7   C6   110.96  3.000
 CIX  H36  C7   C6   110.64  3.000
 CIX  O8   C7   C6   106.92  3.000
 CIX  C9   O8   C7   117.00  3.000
 CIX  N11  C9   O10  125.26  3.000
 CIX  O10  C9   O8   124.05  3.000
 CIX  N11  C9   O8   110.69  3.000
 CIX  H35  N11  C12  117.69  3.000
 CIX  H35  N11  C9   119.02  3.000
 CIX  C12  N11  C9   122.27  3.000
 CIX  H25  C12  C13  109.86  3.000
 CIX  H25  C12  C17  110.30  3.000
 CIX  C13  C12  C17  109.35  3.000
 CIX  H25  C12  N11  107.74  3.000
 CIX  C17  C12  N11  107.77  3.000
 CIX  C13  C12  N11  111.79  3.000
 CIX  N19  C17  O18  124.25  3.000
 CIX  N19  C17  C12  115.25  3.000
 CIX  O18  C17  C12  120.48  3.000
 CIX  H27  C13  H26  106.67  3.000
 CIX  H27  C13  C14  109.38  3.000
 CIX  H26  C13  C14  109.25  3.000
 CIX  H27  C13  C12  108.02  3.000
 CIX  H26  C13  C12  107.58  3.000
 CIX  C14  C13  C12  115.57  3.000
 CIX  H28  C14  C16  107.37  3.000
 CIX  H28  C14  C15  108.25  3.000
 CIX  C16  C14  C15  110.30  3.000
 CIX  H28  C14  C13  108.82  3.000
 CIX  C16  C14  C13  109.63  3.000
 CIX  C15  C14  C13  112.32  3.000
 CIX  H34  C15  H33  107.45  3.000
 CIX  H34  C15  H32  107.84  3.000
 CIX  H33  C15  H32  107.11  3.000
 CIX  H34  C15  C14  110.57  3.000
 CIX  H33  C15  C14  112.86  3.000
 CIX  H32  C15  C14  110.80  3.000
 CIX  H31  C16  H30  107.58  3.000
 CIX  H31  C16  H29  107.76  3.000
 CIX  H30  C16  H29  107.77  3.000
 CIX  H31  C16  C14  110.87  3.000
 CIX  H30  C16  C14  111.17  3.000
 CIX  H29  C16  C14  111.52  3.000
 CIX  H24  N19  C20  116.84  3.000
 CIX  H24  N19  C17  118.66  3.000
 CIX  C20  N19  C17  124.15  3.000
 CIX  H14  C20  C21  109.74  3.000
 CIX  H14  C20  C25  110.11  3.000
 CIX  C21  C20  C25  109.42  3.000
 CIX  H14  C20  N19  107.45  3.000
 CIX  C21  C20  N19  112.21  3.000
 CIX  C25  C20  N19  107.87  3.000
 CIX  N27  C25  O26  122.00  3.000
 CIX  O26  C25  C20  120.92  3.000
 CIX  N27  C25  C20  117.07  3.000
 CIX  H16  C21  H15  106.34  3.000
 CIX  H16  C21  C22  109.25  3.000
 CIX  H15  C21  C22  109.29  3.000
 CIX  H16  C21  C20  107.58  3.000
 CIX  H15  C21  C20  108.95  3.000
 CIX  C22  C21  C20  115.06  3.000
 CIX  H17  C22  C24  108.28  3.000
 CIX  H17  C22  C23  107.83  3.000
 CIX  C24  C22  C23  110.52  3.000
 CIX  H17  C22  C21  108.23  3.000
 CIX  C24  C22  C21  112.63  3.000
 CIX  C23  C22  C21  109.20  3.000
 CIX  H23  C23  H22  107.72  3.000
 CIX  H23  C23  H21  107.71  3.000
 CIX  H22  C23  H21  107.58  3.000
 CIX  H23  C23  C22  111.63  3.000
 CIX  H22  C23  C22  111.07  3.000
 CIX  H21  C23  C22  110.96  3.000
 CIX  H20  C24  H19  107.88  3.000
 CIX  H20  C24  H18  107.08  3.000
 CIX  H19  C24  H18  107.55  3.000
 CIX  H20  C24  C22  112.44  3.000
 CIX  H19  C24  C22  111.03  3.000
 CIX  H18  C24  C22  110.63  3.000
 CIX  H10  C28  B33  110.64  3.000
 CIX  H10  C28  N27  108.16  3.000
 CIX  B33  C28  N27  109.49  3.000
 CIX  H10  C28  C29  108.56  3.000
 CIX  N27  C28  C29  108.87  3.000
 CIX  B33  C28  C29  111.06  3.000
 CIX  H9   C29  H8   106.10  3.000
 CIX  H9   C29  C30  108.67  3.000
 CIX  H8   C29  C30  108.55  3.000
 CIX  H9   C29  C28  108.93  3.000
 CIX  H8   C29  C28  109.23  3.000
 CIX  C30  C29  C28  115.00  3.000
 CIX  H4   C30  C32  107.27  3.000
 CIX  H4   C30  C31  108.22  3.000
 CIX  C32  C30  C31  110.42  3.000
 CIX  H4   C30  C29  108.48  3.000
 CIX  C31  C30  C29  112.57  3.000
 CIX  C32  C30  C29  109.71  3.000
 CIX  H3   C31  H2   107.72  3.000
 CIX  H3   C31  H1   107.72  3.000
 CIX  H2   C31  H1   107.01  3.000
 CIX  H3   C31  C30  110.82  3.000
 CIX  H2   C31  C30  112.63  3.000
 CIX  H1   C31  C30  110.71  3.000
 CIX  H7   C32  H6   107.59  3.000
 CIX  H7   C32  H5   107.77  3.000
 CIX  H6   C32  H5   107.69  3.000
 CIX  H7   C32  C30  111.01  3.000
 CIX  H6   C32  C30  111.09  3.000
 CIX  H5   C32  C30  111.51  3.000
 CIX  H13  N27  C28  119.18  3.000
 CIX  H13  N27  C25  119.54  3.000
 CIX  C28  N27  C25  120.44  3.000
 CIX  O35  B33  O34  114.71  3.000
 CIX  O35  B33  C28  121.20  3.000
 CIX  O34  B33  C28  123.19  3.000
 CIX  H12  O34  B33  113.05  3.000
 CIX  H11  O35  B33  113.54  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
 CIX  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 CIX  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 CIX  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 CIX  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 CIX  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 CIX  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 CIX  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 CIX  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 CIX  CONST_09  H42  C5   C6   C1    180.00   0.0  0
 CIX  CONST_10  H40  C3   C2   C1    180.00   0.0  0
 CIX  CONST_11  H41  C4   C3   C2    180.00   0.0  0
 CIX  CONST_12  H38  C1   C2   C3    180.00   0.0  0
 CIX  CONST_13  H42  C5   C4   C3    180.00   0.0  0
 CIX  CONST_14  H39  C2   C3   C4    180.00   0.0  0
 CIX  CONST_15  H38  C1   C6   C5    180.00   0.0  0
 CIX  CONST_16  H40  C3   C4   C5    180.00   0.0  0
 CIX  CONST_17  H39  C2   C1   C6    180.00   0.0  0
 CIX  CONST_18  H41  C4   C5   C6    180.00   0.0  0
 CIX  CONST_19  C20  N19  C17  C12   180.00   0.0  0
 CIX  CONST_20  C20  N19  C17  O18     0.00   0.0  0
 CIX  CONST_21  C28  N27  C25  C20   180.00   0.0  0
 CIX  CONST_22  C28  N27  C25  O26     0.00   0.0  0
 CIX  CONST_23  H24  N19  C17  C12     0.00   0.0  0
 CIX  CONST_24  H24  N19  C17  O18   180.00   0.0  0
 CIX  CONST_25  H13  N27  C25  C20     0.00   0.0  0
 CIX  CONST_26  H13  N27  C25  O26   180.00   0.0  0
 CIX  Var_01    O8   C7   C6   C1     88.50  30.0  2
 CIX  Var_02    O8   C7   C6   C5    -90.13  30.0  2
 CIX  Var_03    H36  C7   C6   C1   -151.41  30.0  2
 CIX  Var_04    H37  C7   C6   C1    -31.36  30.0  2
 CIX  Var_05    H36  C7   C6   C5     29.96  30.0  2
 CIX  Var_06    H37  C7   C6   C5    150.01  30.0  2
 CIX  Var_07    C9   O8   C7   C6    172.34  30.0  1
 CIX  Var_08    N11  C9   O8   C7   -179.23  30.0  1
 CIX  Var_09    O10  C9   O8   C7     -0.08  30.0  1
 CIX  Var_10    C12  N11  C9   O8   -176.37  30.0  2
 CIX  Var_11    C12  N11  C9   O10     4.49  30.0  2
 CIX  Var_12    C15  C14  C13  C12    63.44  30.0  3
 CIX  Var_13    C16  C14  C13  C12  -173.56  30.0  3
 CIX  Var_14    C23  C22  C21  C20   178.82  30.0  3
 CIX  Var_15    C24  C22  C21  C20   -58.00  30.0  3
 CIX  Var_16    C32  C30  C29  C28  -178.29  30.0  1
 CIX  Var_17    C31  C30  C29  C28    58.33  30.0  1
 CIX  Var_18    H35  N11  C9   O8     -8.19  30.0  2
 CIX  Var_19    H36  C7   O8   C9     52.01  30.0  3
 CIX  Var_20    H37  C7   O8   C9    -67.13  30.0  3
 CIX  Var_21    H35  N11  C9   O10   172.66  30.0  2
 CIX  Var_22    H28  C14  C13  C12   -56.40  30.0  3
 CIX  Var_23    H32  C15  C14  C13  -179.14  30.0  3
 CIX  Var_24    H33  C15  C14  C13   -59.03  30.0  3
 CIX  Var_25    H34  C15  C14  C13    61.35  30.0  3
 CIX  Var_26    H29  C16  C14  C13    57.60  30.0  3
 CIX  Var_27    H30  C16  C14  C13   177.89  30.0  3
 CIX  Var_28    H31  C16  C14  C13   -62.49  30.0  3
 CIX  Var_29    H26  C13  C14  C15   -58.02  30.0  2
 CIX  Var_30    H27  C13  C14  C15  -174.44  30.0  2
 CIX  Var_31    H29  C16  C14  C15  -178.21  30.0  3
 CIX  Var_32    H30  C16  C14  C15   -57.92  30.0  3
 CIX  Var_33    H31  C16  C14  C15    61.70  30.0  3
 CIX  Var_34    H32  C15  C14  C16    58.24  30.0  3
 CIX  Var_35    H33  C15  C14  C16   178.35  30.0  3
 CIX  Var_36    H34  C15  C14  C16   -61.27  30.0  3
 CIX  Var_37    H26  C13  C14  C16    64.98  30.0  2
 CIX  Var_38    H27  C13  C14  C16   -51.44  30.0  2
 CIX  Var_39    H17  C22  C21  C20    61.69  30.0  3
 CIX  Var_40    H21  C23  C22  C21    63.23  30.0  3
 CIX  Var_41    H22  C23  C22  C21  -177.16  30.0  3
 CIX  Var_42    H23  C23  C22  C21   -56.92  30.0  3
 CIX  Var_43    H18  C24  C22  C21  -175.20  30.0  3
 CIX  Var_44    H19  C24  C22  C21   -55.86  30.0  3
 CIX  Var_45    H20  C24  C22  C21    65.12  30.0  3
 CIX  Var_46    H15  C21  C22  C23    55.90  30.0  1
 CIX  Var_47    H16  C21  C22  C23   -60.08  30.0  1
 CIX  Var_48    H18  C24  C22  C23   -52.75  30.0  3
 CIX  Var_49    H19  C24  C22  C23    66.59  30.0  3
 CIX  Var_50    H20  C24  C22  C23  -172.43  30.0  3
 CIX  Var_51    H15  C21  C22  C24   179.08  30.0  1
 CIX  Var_52    H16  C21  C22  C24    63.11  30.0  1
 CIX  Var_53    H21  C23  C22  C24   -61.21  30.0  3
 CIX  Var_54    H22  C23  C22  C24    58.40  30.0  3
 CIX  Var_55    H23  C23  C22  C24   178.64  30.0  3
 CIX  Var_56    H4   C30  C29  C28   -61.41  30.0  1
 CIX  Var_57    H5   C32  C30  C29    55.54  30.0  3
 CIX  Var_58    H6   C32  C30  C29   175.68  30.0  3
 CIX  Var_59    H7   C32  C30  C29   -64.64  30.0  3
 CIX  Var_60    H1   C31  C30  C29   176.85  30.0  3
 CIX  Var_61    H2   C31  C30  C29   -63.38  30.0  3
 CIX  Var_62    H3   C31  C30  C29    57.38  30.0  3
 CIX  Var_63    H5   C32  C30  C31  -179.82  30.0  3
 CIX  Var_64    H6   C32  C30  C31   -59.68  30.0  3
 CIX  Var_65    H7   C32  C30  C31    60.00  30.0  3
 CIX  Var_66    H8   C29  C30  C31   -64.34  30.0  3
 CIX  Var_67    H9   C29  C30  C31  -179.30  30.0  3
 CIX  Var_68    H1   C31  C30  C32    53.87  30.0  3
 CIX  Var_69    H2   C31  C30  C32   173.64  30.0  3
 CIX  Var_70    H3   C31  C30  C32   -65.60  30.0  3
 CIX  Var_71    H8   C29  C30  C32    59.04  30.0  3
 CIX  Var_72    H9   C29  C30  C32   -55.92  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
 CIX  chir_01  C12  C13  C17  N11  negativ
 CIX  chir_02  C20  N19  C21  C25  negativ
 CIX  chir_03  C28  N27  C29  B33  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
 CIX  plan-1  C1   0.020
 CIX  plan-1  C2   0.020
 CIX  plan-1  C3   0.020
 CIX  plan-1  C4   0.020
 CIX  plan-1  C5   0.020
 CIX  plan-1  C6   0.020
 CIX  plan-1  C7   0.020
 CIX  plan-1  H38  0.020
 CIX  plan-1  H39  0.020
 CIX  plan-1  H40  0.020
 CIX  plan-1  H41  0.020
 CIX  plan-1  H42  0.020
 CIX  plan-2  C12  0.020
 CIX  plan-2  C17  0.020
 CIX  plan-2  O18  0.020
 CIX  plan-2  N19  0.020
 CIX  plan-2  C20  0.020
 CIX  plan-2  H24  0.020
 CIX  plan-3  C20  0.020
 CIX  plan-3  C25  0.020
 CIX  plan-3  O26  0.020
 CIX  plan-3  C28  0.020
 CIX  plan-3  N27  0.020
 CIX  plan-3  H13  0.020
 CIX  plan-4  O8   0.020
 CIX  plan-4  C9   0.020
 CIX  plan-4  O10  0.020
 CIX  plan-4  N11  0.020

