# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:38:44 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc2nc(n(C)c12)c3cc4cccnc4n3CC5CC5)C(=O)N6CC[C@@H](O)[C@@H](N)C6
#
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
 3YZ  3YZ  '[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone'  ligand  65  35  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3YZ
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
 3YZ  C14  C  CR16  0  -0.346  -7.8603   0.2146   1.1234
 3YZ  C13  C  CR16  0  -0.233  -6.9710  -0.8436   1.1359
 3YZ  C11  C  CR15  0  -0.463  -4.4216  -1.2979   0.7907
 3YZ  C6   C  CR16  0  -0.369   1.4048  -0.1703   1.0289
 3YZ  C4   C  CR16  0  -0.446   2.2024  -2.0535  -0.2910
 3YZ  C15  C  CR16  0  -0.089  -7.3972   1.5125   0.8687
 3YZ  C12  C  CR56  0   0.040  -5.6293  -0.5563   0.8883
 3YZ  C5   C  CR6   0  -0.070   2.4399  -0.9368   0.5364
 3YZ  C7   C  CR56  0   0.153   0.1068  -0.5298   0.6566
 3YZ  C25  C  CR56  0   0.277  -0.1285  -1.6176  -0.1929
 3YZ  C3   C  CR6   0   0.361   0.9237  -2.4078  -0.6812
 3YZ  C10  C  CR5   0   0.311  -3.4275  -0.3953   0.5168
 3YZ  C17  C  CR56  0   0.473  -5.2909   0.7956   0.6588
 3YZ  C9   C  CR5   0   0.419  -2.0002  -0.6517   0.3929
 3YZ  C21  C  CH2   0  -0.488  -2.2980   2.9780  -2.2516
 3YZ  C22  C  CH2   0  -0.487  -2.3661   1.4872  -2.3949
 3YZ  C30  C  CH2   0  -0.477   4.7661   1.7535  -1.2198
 3YZ  C29  C  CH2   0  -0.312   3.8294   1.5899  -0.0275
 3YZ  C35  C  CH2   0  -0.316   5.6833   0.8492   1.3493
 3YZ  C20  C  CH1   0  -0.247  -3.3535   2.2042  -1.5258
 3YZ  C33  C  CH1   0  -0.076   6.6635   0.9601   0.1814
 3YZ  C31  C  CH1   0   0.014   6.2005   2.0454  -0.7873
 3YZ  C1   C  CH3   0  -0.439   1.6632  -4.2574  -1.9634
 3YZ  N16  N  N     0  -0.438  -6.1308   1.8188   0.6349
 3YZ  N8   N  N     0  -0.469  -1.0800   0.0471   1.0080
 3YZ  N23  N  NR5   0  -0.531  -1.4903  -1.6697  -0.3595
 3YZ  N18  N  NR5   0  -0.555  -3.9458   0.8808   0.4529
 3YZ  N28  N  NT    0  -0.454   4.3388   0.5647   0.8746
 3YZ  N34  N  NH2   0  -0.804   7.9895   1.2438   0.6987
 3YZ  O27  O  O     0  -0.491   4.5107  -1.6292   1.4046
 3YZ  O32  O  OH1   0  -0.668   6.3065   3.2957  -0.1412
 3YZ  O2   O  O2    0  -0.465   0.6124  -3.4464  -1.4715
 3YZ  H1   H  HCR6  0   0.266  -8.9143   0.0557   1.3034
 3YZ  H2   H  HCR6  0   0.267  -7.3059  -1.8553   1.3260
 3YZ  H3   H  HCR5  0   0.272  -4.2912  -2.3577   0.9429
 3YZ  H4   H  HCR6  0   0.266   1.5748   0.6730   1.6860
 3YZ  H5   H  HCR6  0   0.284   3.0518  -2.6343  -0.6245
 3YZ  H6   H  HCR6  0   0.258  -8.1009   2.3368   0.8560
 3YZ  H8   H  HCH2  0   0.255  -2.6018   3.5929  -3.0885
 3YZ  H9   H  HCH2  0   0.255  -2.7171   1.0734  -3.3311
 3YZ  H10  H  HCH2  0   0.246  -1.5869   0.9035  -1.9195
 3YZ  H11  H  HCH2  0   0.235   4.7490   0.8394  -1.8200
 3YZ  H12  H  HCH2  0   0.250   4.3936   2.5540  -1.8650
 3YZ  H13  H  HCH2  0   0.245   3.7406   2.5288   0.5233
 3YZ  H14  H  HCH2  0   0.276   2.8359   1.3302  -0.3782
 3YZ  H15  H  HCH2  0   0.260   5.9971   0.0691   2.0392
 3YZ  H16  H  HCH2  0   0.248   5.6649   1.7897   1.9058
 3YZ  H17  H  HCH1  0   0.263  -4.3621   2.2899  -1.9174
 3YZ  H18  H  HCH1  0   0.216   6.6196   0.0133  -0.3803
 3YZ  H19  H  HCH1  0   0.223   6.8501   2.0173  -1.6754
 3YZ  H23  H  HCH3  0   0.233   2.2215  -4.7325  -1.1533
 3YZ  H24  H  HCH3  0   0.264   1.1966  -5.0286  -2.5702
 3YZ  H25  H  HCH3  0   0.233   2.3571  -3.6875  -2.5859
 3YZ  H28  H  HNH2  0   0.345   8.3405   0.4232   1.1775
 3YZ  H29  H  HNH2  0   0.345   8.6293   1.3999  -0.0713
 3YZ  H31  H  HOH1  0   0.449   5.9738   3.9689  -0.7427
 3YZ  C26  C  C     0   0.514   3.8550  -0.6944   0.9597
 3YZ  C24  C  CH3   0  -0.539  -2.2252  -2.5571  -1.2408
 3YZ  C19  C  CH2   0  -0.347  -3.2791   2.0800  -0.0276
 3YZ  H7   H  HCH2  0   0.248  -1.4816   3.3900  -1.6707
 3YZ  H20  H  HCH3  0   0.264  -2.3334  -3.5470  -0.8020
 3YZ  H21  H  HCH3  0   0.268  -3.2121  -2.1421  -1.4186
 3YZ  H22  H  HCH3  0   0.273  -1.7130  -2.6414  -2.1937
 3YZ  H26  H  HCH2  0   0.274  -2.2460   2.0596   0.3153
 3YZ  H27  H  HCH2  0   0.272  -3.7627   2.9313   0.4507

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
 3YZ  N34  C33  single    1.451  0.020  1.451
 3YZ  O32  C31  single    1.411  0.020  1.411
 3YZ  C31  C33  single    1.527  0.020  1.527
 3YZ  C31  C30  single    1.526  0.020  1.526
 3YZ  C33  C35  single    1.529  0.020  1.529
 3YZ  C35  N28  single    1.454  0.020  1.454
 3YZ  C30  C29  single    1.525  0.020  1.525
 3YZ  N28  C29  single    1.457  0.020  1.457
 3YZ  N28  C26  single    1.352  0.020  1.352
 3YZ  C26  O27  double    1.225  0.020  1.225
 3YZ  C26  C5   single    1.497  0.020  1.497
 3YZ  C5   C4   aromatic  1.410  0.020  1.410
 3YZ  C5   C6   aromatic  1.379  0.020  1.379
 3YZ  C4   C3   aromatic  1.383  0.020  1.383
 3YZ  C6   C7   aromatic  1.397  0.020  1.397
 3YZ  C1   O2   single    1.416  0.020  1.416
 3YZ  C3   O2   single    1.342  0.020  1.342
 3YZ  C3   C25  aromatic  1.404  0.020  1.404
 3YZ  C7   C25  aromatic  1.400  0.020  1.400
 3YZ  C7   N8   aromatic  1.366  0.020  1.366
 3YZ  C21  C20  single    1.497  0.020  1.497
 3YZ  C21  C22  single    1.499  0.020  1.499
 3YZ  C25  N23  aromatic  1.373  0.020  1.373
 3YZ  N8   C9   aromatic  1.309  0.020  1.309
 3YZ  C20  C19  single    1.505  0.020  1.505
 3YZ  C20  C22  single    1.498  0.020  1.498
 3YZ  C19  N18  single    1.454  0.020  1.454
 3YZ  N23  C9   aromatic  1.365  0.020  1.365
 3YZ  N23  C24  single    1.451  0.020  1.451
 3YZ  C9   C10  single    1.455  0.020  1.455
 3YZ  N18  C10  aromatic  1.379  0.020  1.379
 3YZ  N18  C17  aromatic  1.363  0.020  1.363
 3YZ  C10  C11  aromatic  1.370  0.020  1.370
 3YZ  C17  N16  aromatic  1.324  0.020  1.324
 3YZ  C17  C12  aromatic  1.412  0.020  1.412
 3YZ  N16  C15  aromatic  1.324  0.020  1.324
 3YZ  C11  C12  aromatic  1.421  0.020  1.421
 3YZ  C12  C13  aromatic  1.394  0.020  1.394
 3YZ  C15  C14  aromatic  1.401  0.020  1.401
 3YZ  C13  C14  aromatic  1.382  0.020  1.382
 3YZ  C14  H1   single    0.930  0.020  1.080
 3YZ  C13  H2   single    0.930  0.020  1.080
 3YZ  C11  H3   single    0.930  0.020  1.080
 3YZ  C6   H4   single    0.930  0.020  1.080
 3YZ  C4   H5   single    0.930  0.020  1.080
 3YZ  C15  H6   single    0.930  0.020  1.080
 3YZ  C21  H7   single    0.970  0.020  1.090
 3YZ  C21  H8   single    0.970  0.020  1.090
 3YZ  C22  H9   single    0.970  0.020  1.090
 3YZ  C22  H10  single    0.970  0.020  1.090
 3YZ  C30  H11  single    0.970  0.020  1.090
 3YZ  C30  H12  single    0.970  0.020  1.090
 3YZ  C29  H13  single    0.970  0.020  1.090
 3YZ  C29  H14  single    0.970  0.020  1.090
 3YZ  C35  H15  single    0.970  0.020  1.090
 3YZ  C35  H16  single    0.970  0.020  1.090
 3YZ  C20  H17  single    0.970  0.020  1.090
 3YZ  C33  H18  single    0.970  0.020  1.090
 3YZ  C31  H19  single    0.970  0.020  1.090
 3YZ  C24  H20  single    0.970  0.020  1.090
 3YZ  C24  H21  single    0.970  0.020  1.090
 3YZ  C24  H22  single    0.970  0.020  1.090
 3YZ  C1   H23  single    0.970  0.020  1.090
 3YZ  C1   H24  single    0.970  0.020  1.090
 3YZ  C1   H25  single    0.970  0.020  1.090
 3YZ  C19  H26  single    0.970  0.020  1.090
 3YZ  C19  H27  single    0.970  0.020  1.090
 3YZ  N34  H28  single    0.890  0.020  1.040
 3YZ  N34  H29  single    0.890  0.020  1.040
 3YZ  O32  H31  single    0.850  0.020  0.980

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
 3YZ  H1   C14  C15  119.24  3.000
 3YZ  H1   C14  C13  120.88  3.000
 3YZ  C15  C14  C13  119.87  3.000
 3YZ  H2   C13  C12  121.43  3.000
 3YZ  H2   C13  C14  121.20  3.000
 3YZ  C12  C13  C14  117.37  3.000
 3YZ  H3   C11  C10  125.99  3.000
 3YZ  H3   C11  C12  127.30  3.000
 3YZ  C10  C11  C12  106.66  3.000
 3YZ  H4   C6   C7   120.53  3.000
 3YZ  H4   C6   C5   122.14  3.000
 3YZ  C7   C6   C5   117.33  3.000
 3YZ  H5   C4   C3   120.10  3.000
 3YZ  H5   C4   C5   118.29  3.000
 3YZ  C3   C4   C5   121.61  3.000
 3YZ  H6   C15  N16  116.30  3.000
 3YZ  H6   C15  C14  119.47  3.000
 3YZ  N16  C15  C14  124.23  3.000
 3YZ  C17  C12  C11  106.55  3.000
 3YZ  C11  C12  C13  136.29  3.000
 3YZ  C17  C12  C13  117.17  3.000
 3YZ  C26  C5   C4   116.97  3.000
 3YZ  C4   C5   C6   121.56  3.000
 3YZ  C26  C5   C6   121.24  3.000
 3YZ  N8   C7   C25  109.77  3.000
 3YZ  N8   C7   C6   129.05  3.000
 3YZ  C25  C7   C6   121.17  3.000
 3YZ  N23  C25  C3   132.84  3.000
 3YZ  N23  C25  C7   105.65  3.000
 3YZ  C3   C25  C7   121.50  3.000
 3YZ  O2   C3   C25  117.83  3.000
 3YZ  C25  C3   C4   116.79  3.000
 3YZ  O2   C3   C4   125.38  3.000
 3YZ  N18  C10  C9   121.85  3.000
 3YZ  N18  C10  C11  110.25  3.000
 3YZ  C9   C10  C11  127.76  3.000
 3YZ  N18  C17  N16  125.09  3.000
 3YZ  N16  C17  C12  126.20  3.000
 3YZ  N18  C17  C12  108.71  3.000
 3YZ  N23  C9   N8   113.24  3.000
 3YZ  N23  C9   C10  123.01  3.000
 3YZ  N8   C9   C10  123.74  3.000
 3YZ  H8   C21  H7   114.22  3.000
 3YZ  H8   C21  C20  118.09  3.000
 3YZ  H7   C21  C20  117.91  3.000
 3YZ  H8   C21  C22  118.58  3.000
 3YZ  H7   C21  C22  117.62  3.000
 3YZ  C20  C21  C22   60.01  3.000
 3YZ  H10  C22  H9   114.01  3.000
 3YZ  H10  C22  C20  118.50  3.000
 3YZ  H9   C22  C20  118.11  3.000
 3YZ  H10  C22  C21  117.46  3.000
 3YZ  H9   C22  C21  118.54  3.000
 3YZ  C20  C22  C21   59.91  3.000
 3YZ  H12  C30  H11  106.42  3.000
 3YZ  H12  C30  C31  110.32  3.000
 3YZ  H11  C30  C31  109.27  3.000
 3YZ  H12  C30  C29  109.31  3.000
 3YZ  H11  C30  C29  109.25  3.000
 3YZ  C31  C30  C29  112.10  3.000
 3YZ  H14  C29  H13  107.11  3.000
 3YZ  H14  C29  N28  110.59  3.000
 3YZ  H13  C29  N28  108.72  3.000
 3YZ  H14  C29  C30  109.60  3.000
 3YZ  H13  C29  C30  110.61  3.000
 3YZ  N28  C29  C30  110.16  3.000
 3YZ  H16  C35  H15  107.40  3.000
 3YZ  H16  C35  N28  108.60  3.000
 3YZ  H15  C35  N28  109.48  3.000
 3YZ  H16  C35  C33  109.72  3.000
 3YZ  H15  C35  C33  110.59  3.000
 3YZ  N28  C35  C33  110.96  3.000
 3YZ  H17  C20  C19  114.30  3.000
 3YZ  H17  C20  C22  116.17  3.000
 3YZ  C19  C20  C22  120.36  3.000
 3YZ  H17  C20  C21  116.08  3.000
 3YZ  C22  C20  C21   60.08  3.000
 3YZ  C19  C20  C21  119.38  3.000
 3YZ  H18  C33  N34  112.71  3.000
 3YZ  H18  C33  C31  105.99  3.000
 3YZ  N34  C33  C31  111.36  3.000
 3YZ  H18  C33  C35  107.55  3.000
 3YZ  C31  C33  C35  109.99  3.000
 3YZ  N34  C33  C35  109.13  3.000
 3YZ  H19  C31  O32  110.35  3.000
 3YZ  H19  C31  C33  108.35  3.000
 3YZ  O32  C31  C33  108.46  3.000
 3YZ  H19  C31  C30  108.73  3.000
 3YZ  C33  C31  C30  109.20  3.000
 3YZ  O32  C31  C30  111.70  3.000
 3YZ  H25  C1   H24  108.95  3.000
 3YZ  H25  C1   H23  108.95  3.000
 3YZ  H24  C1   H23  108.96  3.000
 3YZ  H25  C1   O2   111.75  3.000
 3YZ  H24  C1   O2   106.37  3.000
 3YZ  H23  C1   O2   111.77  3.000
 3YZ  C17  N16  C15  115.14  3.000
 3YZ  C9   N8   C7   105.34  3.000
 3YZ  C24  N23  C9   127.01  3.000
 3YZ  C24  N23  C25  126.83  3.000
 3YZ  C9   N23  C25  105.99  3.000
 3YZ  C19  N18  C17  123.63  3.000
 3YZ  C17  N18  C10  107.82  3.000
 3YZ  C19  N18  C10  127.33  3.000
 3YZ  C35  N28  C29  112.81  3.000
 3YZ  C29  N28  C26  124.69  3.000
 3YZ  C35  N28  C26  119.52  3.000
 3YZ  H29  N34  H28  105.38  3.000
 3YZ  H29  N34  C33  109.64  3.000
 3YZ  H28  N34  C33  109.07  3.000
 3YZ  H31  O32  C31  107.92  3.000
 3YZ  C1   O2   C3   118.42  3.000
 3YZ  O27  C26  N28  122.82  3.000
 3YZ  O27  C26  C5   119.01  3.000
 3YZ  N28  C26  C5   118.13  3.000
 3YZ  H22  C24  H21  108.37  3.000
 3YZ  H22  C24  H20  109.29  3.000
 3YZ  H21  C24  H20  108.88  3.000
 3YZ  H22  C24  N23  109.99  3.000
 3YZ  H21  C24  N23  109.05  3.000
 3YZ  H20  C24  N23  111.21  3.000
 3YZ  H27  C19  H26  107.31  3.000
 3YZ  H27  C19  N18  107.21  3.000
 3YZ  H26  C19  N18  108.40  3.000
 3YZ  H27  C19  C20  110.52  3.000
 3YZ  H26  C19  C20  111.22  3.000
 3YZ  N18  C19  C20  111.99  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
 3YZ  CONST_01  C17  N16  C15  C14     0.00   0.0  0
 3YZ  CONST_02  C17  C12  C13  C14     0.00   0.0  0
 3YZ  CONST_03  C11  C12  C13  C14   180.00   0.0  0
 3YZ  CONST_04  N18  C17  C12  C13   180.00   0.0  0
 3YZ  CONST_05  N16  C17  C12  C13     0.00   0.0  0
 3YZ  CONST_06  C10  C11  C12  C13   180.00   0.0  0
 3YZ  CONST_07  N16  C15  C14  C13     0.00   0.0  0
 3YZ  CONST_10  C17  N18  C10  C11     0.00   0.0  0
 3YZ  CONST_11  N18  C17  C12  C11     0.00   0.0  0
 3YZ  CONST_12  N16  C17  C12  C11   180.00   0.0  0
 3YZ  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 3YZ  CONST_14  C3   C25  C7   C6      0.00   0.0  0
 3YZ  CONST_15  N23  C25  C7   C6    180.00   0.0  0
 3YZ  CONST_16  C9   N8   C7   C6    180.00   0.0  0
 3YZ  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 3YZ  CONST_18  C7   C25  C3   C4      0.00   0.0  0
 3YZ  CONST_19  N23  C25  C3   C4    180.00   0.0  0
 3YZ  CONST_20  N18  C17  N16  C15   180.00   0.0  0
 3YZ  CONST_21  C12  C17  N16  C15     0.00   0.0  0
 3YZ  CONST_22  C12  C13  C14  C15     0.00   0.0  0
 3YZ  CONST_23  C10  N18  C17  C12     0.00   0.0  0
 3YZ  CONST_24  C9   C10  C11  C12   180.00   0.0  0
 3YZ  CONST_25  N18  C10  C11  C12     0.00   0.0  0
 3YZ  CONST_26  C25  C3   C4   C5      0.00   0.0  0
 3YZ  CONST_27  C25  C7   C6   C5      0.00   0.0  0
 3YZ  CONST_28  N8   C7   C6   C5    180.00   0.0  0
 3YZ  CONST_29  C9   N23  C25  C7      0.00   0.0  0
 3YZ  CONST_30  N23  C9   N8   C7      0.00   0.0  0
 3YZ  CONST_31  C10  C9   N8   C7    180.00   0.0  0
 3YZ  CONST_32  C9   N8   C7   C25     0.00   0.0  0
 3YZ  CONST_33  N8   C9   N23  C25     0.00   0.0  0
 3YZ  CONST_34  C10  C9   N23  C25   180.00   0.0  0
 3YZ  CONST_35  N8   C7   C25  C3    180.00   0.0  0
 3YZ  CONST_36  C9   N23  C25  C3    180.00   0.0  0
 3YZ  CONST_37  N16  C17  N18  C10   180.00   0.0  0
 3YZ  CONST_38  C17  C12  C11  C10     0.00   0.0  0
 3YZ  CONST_39  C9   C10  N18  C17   180.00   0.0  0
 3YZ  CONST_40  N23  C25  C7   N8      0.00   0.0  0
 3YZ  CONST_43  C19  N18  C10  C11   180.00   0.0  0
 3YZ  CONST_44  C19  N18  C17  C12   180.00   0.0  0
 3YZ  CONST_45  O2   C3   C4   C5    180.00   0.0  0
 3YZ  CONST_46  C26  C5   C6   C7    180.00   0.0  0
 3YZ  CONST_47  O2   C3   C25  C7    180.00   0.0  0
 3YZ  CONST_48  C24  N23  C25  C7    180.00   0.0  0
 3YZ  CONST_49  C26  C5   C4   C3    180.00   0.0  0
 3YZ  CONST_50  C24  N23  C25  C3      0.00   0.0  0
 3YZ  CONST_51  C24  N23  C9   C10     0.00   0.0  0
 3YZ  CONST_52  C19  N18  C10  C9      0.00   0.0  0
 3YZ  CONST_53  N8   C9   N23  C24   180.00   0.0  0
 3YZ  CONST_54  N16  C17  N18  C19     0.00   0.0  0
 3YZ  CONST_55  O2   C3   C25  N23     0.00   0.0  0
 3YZ  CONST_56  C35  N28  C26  C5    180.00   0.0  0
 3YZ  CONST_58  H3   C11  C12  C13     0.00   0.0  0
 3YZ  CONST_59  H6   C15  C14  C13   180.00   0.0  0
 3YZ  CONST_60  H2   C13  C12  C11     0.00   0.0  0
 3YZ  CONST_61  H5   C4   C5   C6    180.00   0.0  0
 3YZ  CONST_62  H4   C6   C5   C4    180.00   0.0  0
 3YZ  CONST_63  H1   C14  C13  C12   180.00   0.0  0
 3YZ  CONST_65  O27  C26  N28  C35     0.00   0.0  0
 3YZ  Var_01    C35  N28  C29  C30    57.31  30.0  1
 3YZ  Var_02    C33  C35  N28  C29   -59.38  30.0  1
 3YZ  Var_03    N28  C29  C30  C31   -54.99  30.0  1
 3YZ  Var_04    N28  C26  C5   C6    -51.33  30.0  1
 3YZ  Var_05    C20  C19  N18  C10    83.30  30.0  3
 3YZ  Var_06    N18  C19  C20  C21  -154.05  30.0  3
 3YZ  Var_07    C19  C20  C22  C21  -108.60  30.0  1
 3YZ  Var_08    H20  C24  N23  C25    79.75  30.0  2
 3YZ  Var_09    H23  C1   O2   C3     61.07  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
 3YZ  chir_02  C33  N34  C31  C35  positiv
 3YZ  chir_03  C31  O32  C30  C33  positiv
 3YZ  chir_04  C20  C21  C19  C22  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
 3YZ  plan-1  C6   0.020
 3YZ  plan-1  C4   0.020
 3YZ  plan-1  C5   0.020
 3YZ  plan-1  C7   0.020
 3YZ  plan-1  C25  0.020
 3YZ  plan-1  C3   0.020
 3YZ  plan-1  C10  0.020
 3YZ  plan-1  C9   0.020
 3YZ  plan-1  N8   0.020
 3YZ  plan-1  N23  0.020
 3YZ  plan-1  O2   0.020
 3YZ  plan-1  H4   0.020
 3YZ  plan-1  H5   0.020
 3YZ  plan-1  C26  0.020
 3YZ  plan-1  C24  0.020
 3YZ  plan-2  C14  0.020
 3YZ  plan-2  C13  0.020
 3YZ  plan-2  C11  0.020
 3YZ  plan-2  C15  0.020
 3YZ  plan-2  C12  0.020
 3YZ  plan-2  C10  0.020
 3YZ  plan-2  C17  0.020
 3YZ  plan-2  C9   0.020
 3YZ  plan-2  N16  0.020
 3YZ  plan-2  N18  0.020
 3YZ  plan-2  H1   0.020
 3YZ  plan-2  H2   0.020
 3YZ  plan-2  H3   0.020
 3YZ  plan-2  H6   0.020
 3YZ  plan-2  C19  0.020
 3YZ  plan-3  C5   0.020
 3YZ  plan-3  C29  0.020
 3YZ  plan-3  C35  0.020
 3YZ  plan-3  N28  0.020
 3YZ  plan-3  O27  0.020
 3YZ  plan-3  C26  0.020

