# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 15:14:04 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4
#
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
 C5Z  C5Z  'methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate'  ligand  66  36  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C5Z
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
 C5Z  C15  C  CR6   0   0.541   4.1364  -2.4135   1.2209
 C5Z  C17  C  CH3   0  -0.419   4.2829  -4.3141   2.6116
 C5Z  C21  C  CR6   0   0.093   2.2109   1.2764   0.5084
 C5Z  C22  C  CR16  0  -0.413   0.8055   1.3512   0.7307
 C5Z  C24  C  CR6   0   0.016   0.0922   2.5089   0.5414
 C5Z  C01  C  CH3   0  -0.420   6.7811  -1.6604  -2.8082
 C5Z  O05  O  O2    0  -0.462   5.8010  -1.3054  -1.8339
 C5Z  O07  O  O     0  -0.435   6.2140  -3.1839  -0.7115
 C5Z  C08  C  CR6   0  -0.246   4.5483  -1.6683   0.0928
 C5Z  C09  C  CR16  0  -0.192   3.9032  -0.4596  -0.1271
 C5Z  C11  C  CR6   0  -0.008   2.8999  -0.0085   0.7253
 C5Z  C12  C  CR16  0  -0.075   2.5873  -0.8365   1.7953
 C5Z  N14  N  N     0  -0.456   3.1856  -1.9936   2.0317
 C5Z  O16  O  O2    0  -0.446   4.7195  -3.5715   1.4777
 C5Z  C25  C  CR5   0   0.481  -1.3408   2.5736   0.7497
 C5Z  N26  N  N     0  -0.442  -2.1249   3.5827   0.5509
 C5Z  C27  C  CR15  0  -0.222  -3.3762   3.1290   0.8896
 C5Z  C29  C  CR5   0   0.313  -3.2950   1.8394   1.2868
 C5Z  C30  C  CH2   0  -0.383  -4.2831   0.8268   1.7392
 C5Z  N33  N  NT    0  -0.414  -4.9884   0.1885   0.6413
 C5Z  C34  C  CH2   0  -0.289  -4.1116  -0.5644  -0.2338
 C5Z  C37  C  CH2   0  -0.289  -4.8954  -1.2161  -1.3571
 C5Z  N40  N  NT    0  -0.420  -5.9248  -2.1063  -0.8470
 C5Z  C41  C  CH2   0  -0.292  -6.7997  -1.3421   0.0271
 C5Z  C44  C  CH2   0  -0.289  -6.0225  -0.6893   1.1534
 C5Z  C47  C  CH1   0  -0.047  -6.6559  -2.7942  -1.9145
 C5Z  C49  C  CH3   0  -0.686  -5.7106  -3.5823  -2.8192
 C5Z  C53  C  CH3   0  -0.682  -7.6950  -3.7573  -1.3445
 C5Z  O57  O  O     0  -0.423  -1.9848   1.4886   1.1975
 C5Z  C58  C  CR56  0  -0.105   0.8017   3.6580   0.1082
 C5Z  C59  C  CR15  0  -0.034   0.4807   4.9773  -0.1921
 C5Z  N61  N  NR15  0  -0.401   1.6350   5.5483  -0.5443
 C5Z  N62  N  N     0  -0.312   2.6950   4.7591  -0.5144
 C5Z  C64  C  CR56  0   0.277   2.2042   3.5827  -0.1152
 C5Z  C65  C  CR16  0  -0.361   2.9110   2.3800   0.0899
 C5Z  H1   H  HCH3  0   0.235   4.4286  -3.7594   3.5385
 C5Z  H2   H  HCH3  0   0.235   3.2328  -4.5952   2.5300
 C5Z  H3   H  HCH3  0   0.250   4.8970  -5.2104   2.6252
 C5Z  H4   H  HCR6  0   0.260   0.2909   0.4485   1.0331
 C5Z  H5   H  HCH3  0   0.240   6.5250  -2.5945  -3.3072
 C5Z  H6   H  HCH3  0   0.254   6.7841  -0.8523  -3.5332
 C5Z  H7   H  HCH3  0   0.240   7.7714  -1.7504  -2.3628
 C5Z  H8   H  HCR6  0   0.279   4.1725   0.1399  -0.9860
 C5Z  H9   H  HCR6  0   0.274   1.8247  -0.5464   2.5110
 C5Z  H10  H  HCR5  0   0.271  -4.2522   3.7544   0.8282
 C5Z  H11  H  HCH2  0   0.230  -3.7733   0.0954   2.3877
 C5Z  H12  H  HCH2  0   0.271  -5.0238   1.3323   2.3635
 C5Z  H14  H  HCH2  0   0.241  -3.3758   0.1024  -0.6876
 C5Z  H15  H  HCH2  0   0.194  -3.5537  -1.3399   0.3196
 C5Z  H16  H  HCH2  0   0.188  -5.3250  -0.4278  -2.0001
 C5Z  H17  H  HCH2  0   0.244  -4.1835  -1.7717  -1.9655
 C5Z  H19  H  HCH2  0   0.189  -7.3547  -0.5676  -0.5311
 C5Z  H20  H  HCH2  0   0.242  -7.5391  -1.9967   0.4864
 C5Z  H21  H  HCH2  0   0.194  -5.5978  -1.4778   1.7988
 C5Z  H22  H  HCH2  0   0.241  -6.7144  -0.1091   1.7688
 C5Z  H23  H  HCH1  0   0.186  -7.1866  -2.0545  -2.5418
 C5Z  H24  H  HCH3  0   0.234  -6.2887  -4.1899  -3.5154
 C5Z  H25  H  HCH3  0   0.236  -5.0606  -2.9484  -3.4199
 C5Z  H26  H  HCH3  0   0.221  -5.0827  -4.2527  -2.2283
 C5Z  H27  H  HCH3  0   0.235  -8.4919  -3.2568  -0.7968
 C5Z  H28  H  HCH3  0   0.233  -8.1681  -4.3108  -2.1555
 C5Z  H29  H  HCH3  0   0.220  -7.2219  -4.4788  -0.6750
 C5Z  H30  H  HCR5  0   0.295  -0.4487   5.5187  -0.1815
 C5Z  H31  H  HNR5  0   0.434   1.7496   6.5114  -0.8247
 C5Z  H32  H  HCR6  0   0.266   3.9823   2.3442  -0.0646
 C5Z  C06  C  C     0   0.604   5.6022  -2.1521  -0.8318

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
 C5Z  O07  C06  double    1.206  0.020  1.206
 C5Z  C49  C47  single    1.527  0.020  1.527
 C5Z  O05  C06  single    1.327  0.020  1.327
 C5Z  O05  C01  single    1.427  0.020  1.427
 C5Z  C06  C08  single    1.483  0.020  1.483
 C5Z  C47  C53  single    1.527  0.020  1.527
 C5Z  C47  N40  single    1.465  0.020  1.465
 C5Z  C37  N40  single    1.453  0.020  1.453
 C5Z  C37  C34  single    1.517  0.020  1.517
 C5Z  C08  C09  aromatic  1.388  0.020  1.388
 C5Z  C08  C15  aromatic  1.413  0.020  1.413
 C5Z  O16  C17  single    1.424  0.020  1.424
 C5Z  O16  C15  single    1.322  0.020  1.322
 C5Z  N40  C41  single    1.454  0.020  1.454
 C5Z  C09  C11  aromatic  1.392  0.020  1.392
 C5Z  C15  N14  aromatic  1.318  0.020  1.318
 C5Z  C41  C44  single    1.516  0.020  1.516
 C5Z  C34  N33  single    1.450  0.020  1.450
 C5Z  N14  C12  aromatic  1.324  0.020  1.324
 C5Z  C11  C12  aromatic  1.389  0.020  1.389
 C5Z  C11  C21  single    1.474  0.020  1.474
 C5Z  N33  C44  single    1.450  0.020  1.450
 C5Z  N33  C30  single    1.453  0.020  1.453
 C5Z  N26  C27  aromatic  1.373  0.020  1.373
 C5Z  N26  C25  aromatic  1.293  0.020  1.293
 C5Z  C27  C29  aromatic  1.352  0.020  1.352
 C5Z  C22  C21  aromatic  1.425  0.020  1.425
 C5Z  C22  C24  aromatic  1.373  0.020  1.373
 C5Z  C21  C65  aromatic  1.372  0.020  1.372
 C5Z  C25  C24  single    1.449  0.020  1.449
 C5Z  C25  O57  aromatic  1.339  0.020  1.339
 C5Z  C29  O57  aromatic  1.359  0.020  1.359
 C5Z  C29  C30  single    1.485  0.020  1.485
 C5Z  C24  C58  aromatic  1.418  0.020  1.418
 C5Z  C65  C64  aromatic  1.410  0.020  1.410
 C5Z  C58  C64  aromatic  1.422  0.020  1.422
 C5Z  C58  C59  aromatic  1.391  0.020  1.391
 C5Z  C64  N62  aromatic  1.336  0.020  1.336
 C5Z  C59  N61  aromatic  1.335  0.020  1.335
 C5Z  N62  N61  aromatic  1.322  0.020  1.322
 C5Z  C17  H1   single    0.970  0.020  1.090
 C5Z  C17  H2   single    0.970  0.020  1.090
 C5Z  C17  H3   single    0.970  0.020  1.090
 C5Z  C22  H4   single    0.930  0.020  1.080
 C5Z  C01  H5   single    0.970  0.020  1.090
 C5Z  C01  H6   single    0.970  0.020  1.090
 C5Z  C01  H7   single    0.970  0.020  1.090
 C5Z  C09  H8   single    0.930  0.020  1.080
 C5Z  C12  H9   single    0.930  0.020  1.080
 C5Z  C27  H10  single    0.930  0.020  1.080
 C5Z  C30  H11  single    0.970  0.020  1.090
 C5Z  C30  H12  single    0.970  0.020  1.090
 C5Z  C34  H14  single    0.970  0.020  1.090
 C5Z  C34  H15  single    0.970  0.020  1.090
 C5Z  C37  H16  single    0.970  0.020  1.090
 C5Z  C37  H17  single    0.970  0.020  1.090
 C5Z  C41  H19  single    0.970  0.020  1.090
 C5Z  C41  H20  single    0.970  0.020  1.090
 C5Z  C44  H21  single    0.970  0.020  1.090
 C5Z  C44  H22  single    0.970  0.020  1.090
 C5Z  C47  H23  single    0.970  0.020  1.090
 C5Z  C49  H24  single    0.970  0.020  1.090
 C5Z  C49  H25  single    0.970  0.020  1.090
 C5Z  C49  H26  single    0.970  0.020  1.090
 C5Z  C53  H27  single    0.970  0.020  1.090
 C5Z  C53  H28  single    0.970  0.020  1.090
 C5Z  C53  H29  single    0.970  0.020  1.090
 C5Z  C59  H30  single    0.930  0.020  1.080
 C5Z  N61  H31  single    0.860  0.020  1.020
 C5Z  C65  H32  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
 C5Z  O16  C15  N14  118.54  3.000
 C5Z  N14  C15  C08  122.22  3.000
 C5Z  O16  C15  C08  119.24  3.000
 C5Z  H3   C17  H2   109.43  3.000
 C5Z  H3   C17  H1   109.49  3.000
 C5Z  H2   C17  H1   108.88  3.000
 C5Z  H3   C17  O16  105.47  3.000
 C5Z  H2   C17  O16  111.73  3.000
 C5Z  H1   C17  O16  111.77  3.000
 C5Z  C65  C21  C11  120.49  3.000
 C5Z  C65  C21  C22  120.57  3.000
 C5Z  C11  C21  C22  118.94  3.000
 C5Z  H4   C22  C24  119.66  3.000
 C5Z  H4   C22  C21  117.96  3.000
 C5Z  C24  C22  C21  122.36  3.000
 C5Z  C58  C24  C25  120.15  3.000
 C5Z  C58  C24  C22  117.74  3.000
 C5Z  C25  C24  C22  122.11  3.000
 C5Z  H7   C01  H6   109.39  3.000
 C5Z  H7   C01  H5   109.27  3.000
 C5Z  H6   C01  H5   109.45  3.000
 C5Z  H7   C01  O05  111.46  3.000
 C5Z  H6   C01  O05  105.82  3.000
 C5Z  H5   C01  O05  111.38  3.000
 C5Z  C06  O05  C01  117.37  3.000
 C5Z  C09  C08  C06  121.05  3.000
 C5Z  C09  C08  C15  116.76  3.000
 C5Z  C06  C08  C15  122.19  3.000
 C5Z  H8   C09  C11  119.09  3.000
 C5Z  H8   C09  C08  119.54  3.000
 C5Z  C11  C09  C08  121.36  3.000
 C5Z  C12  C11  C09  116.17  3.000
 C5Z  C12  C11  C21  121.87  3.000
 C5Z  C09  C11  C21  121.97  3.000
 C5Z  H9   C12  N14  115.68  3.000
 C5Z  H9   C12  C11  120.46  3.000
 C5Z  N14  C12  C11  123.85  3.000
 C5Z  C12  N14  C15  119.63  3.000
 C5Z  C17  O16  C15  118.45  3.000
 C5Z  O57  C25  N26  113.08  3.000
 C5Z  O57  C25  C24  119.17  3.000
 C5Z  N26  C25  C24  127.75  3.000
 C5Z  C27  N26  C25  104.88  3.000
 C5Z  H10  C27  C29  128.24  3.000
 C5Z  H10  C27  N26  122.32  3.000
 C5Z  C29  C27  N26  109.44  3.000
 C5Z  O57  C29  C30  119.03  3.000
 C5Z  C30  C29  C27  134.41  3.000
 C5Z  O57  C29  C27  106.55  3.000
 C5Z  H12  C30  H11  106.52  3.000
 C5Z  H12  C30  N33  107.81  3.000
 C5Z  H11  C30  N33  112.18  3.000
 C5Z  H12  C30  C29  108.04  3.000
 C5Z  H11  C30  C29  108.89  3.000
 C5Z  N33  C30  C29  113.10  3.000
 C5Z  C44  N33  C34  109.28  3.000
 C5Z  C44  N33  C30  110.21  3.000
 C5Z  C34  N33  C30  113.00  3.000
 C5Z  H15  C34  H14  107.26  3.000
 C5Z  H15  C34  C37  109.30  3.000
 C5Z  H14  C34  C37  107.63  3.000
 C5Z  H15  C34  N33  111.58  3.000
 C5Z  H14  C34  N33  109.96  3.000
 C5Z  C37  C34  N33  110.96  3.000
 C5Z  H17  C37  H16  107.04  3.000
 C5Z  H17  C37  N40  110.28  3.000
 C5Z  H16  C37  N40  111.48  3.000
 C5Z  H17  C37  C34  107.17  3.000
 C5Z  H16  C37  C34  109.00  3.000
 C5Z  N40  C37  C34  111.67  3.000
 C5Z  C47  N40  C41  112.61  3.000
 C5Z  C41  N40  C37  108.38  3.000
 C5Z  C47  N40  C37  112.66  3.000
 C5Z  H20  C41  H19  107.06  3.000
 C5Z  H20  C41  C44  107.07  3.000
 C5Z  H19  C41  C44  109.34  3.000
 C5Z  H20  C41  N40  110.26  3.000
 C5Z  H19  C41  N40  111.54  3.000
 C5Z  C44  C41  N40  111.38  3.000
 C5Z  H22  C44  H21  107.07  3.000
 C5Z  H22  C44  C41  108.81  3.000
 C5Z  H21  C44  C41  108.91  3.000
 C5Z  H22  C44  N33  109.21  3.000
 C5Z  H21  C44  N33  111.38  3.000
 C5Z  C41  C44  N33  111.34  3.000
 C5Z  H23  C47  C53  107.88  3.000
 C5Z  H23  C47  C49  107.83  3.000
 C5Z  C53  C47  C49  108.47  3.000
 C5Z  H23  C47  N40  109.80  3.000
 C5Z  C53  C47  N40  111.32  3.000
 C5Z  C49  C47  N40  111.40  3.000
 C5Z  H26  C49  H25  108.22  3.000
 C5Z  H26  C49  H24  107.96  3.000
 C5Z  H25  C49  H24  106.79  3.000
 C5Z  H26  C49  C47  110.61  3.000
 C5Z  H25  C49  C47  113.32  3.000
 C5Z  H24  C49  C47  109.74  3.000
 C5Z  H29  C53  H28  107.98  3.000
 C5Z  H29  C53  H27  108.21  3.000
 C5Z  H28  C53  H27  106.86  3.000
 C5Z  H29  C53  C47  110.53  3.000
 C5Z  H28  C53  C47  109.75  3.000
 C5Z  H27  C53  C47  113.32  3.000
 C5Z  C29  O57  C25  106.05  3.000
 C5Z  C64  C58  C59  104.12  3.000
 C5Z  C59  C58  C24  135.99  3.000
 C5Z  C64  C58  C24  119.89  3.000
 C5Z  H30  C59  N61  122.30  3.000
 C5Z  H30  C59  C58  132.44  3.000
 C5Z  N61  C59  C58  105.26  3.000
 C5Z  H31  N61  N62  119.00  3.000
 C5Z  H31  N61  C59  125.41  3.000
 C5Z  N62  N61  C59  115.59  3.000
 C5Z  C64  N62  N61  103.77  3.000
 C5Z  C65  C64  N62  127.63  3.000
 C5Z  N62  C64  C58  111.26  3.000
 C5Z  C65  C64  C58  121.11  3.000
 C5Z  H32  C65  C64  120.22  3.000
 C5Z  H32  C65  C21  121.44  3.000
 C5Z  C64  C65  C21  118.34  3.000
 C5Z  C08  C06  O07  125.28  3.000
 C5Z  C08  C06  O05  111.66  3.000
 C5Z  O07  C06  O05  123.06  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
 C5Z  CONST_01  C11  C09  C08  C15     0.00   0.0  0
 C5Z  CONST_02  C11  C12  N14  C15     0.00   0.0  0
 C5Z  CONST_03  C08  C09  C11  C21   180.00   0.0  0
 C5Z  CONST_04  N14  C12  C11  C21   180.00   0.0  0
 C5Z  CONST_05  C25  C24  C22  C21   180.00   0.0  0
 C5Z  CONST_06  C58  C24  C22  C21     0.00   0.0  0
 C5Z  CONST_07  C58  C64  C65  C21     0.00   0.0  0
 C5Z  CONST_08  N62  C64  C65  C21   180.00   0.0  0
 C5Z  CONST_11  C64  C65  C21  C22     0.00   0.0  0
 C5Z  CONST_12  N26  C25  C24  C22   180.00   0.0  0
 C5Z  CONST_13  O57  C25  C24  C22     0.00   0.0  0
 C5Z  CONST_14  C64  C58  C24  C22     0.00   0.0  0
 C5Z  CONST_15  C59  C58  C24  C22   180.00   0.0  0
 C5Z  CONST_16  C11  C21  C22  C24   180.00   0.0  0
 C5Z  CONST_17  C65  C21  C22  C24     0.00   0.0  0
 C5Z  CONST_18  C27  N26  C25  C24   180.00   0.0  0
 C5Z  CONST_19  C29  O57  C25  C24   180.00   0.0  0
 C5Z  CONST_20  C65  C64  C58  C24     0.00   0.0  0
 C5Z  CONST_21  N62  C64  C58  C24   180.00   0.0  0
 C5Z  CONST_22  N61  C59  C58  C24   180.00   0.0  0
 C5Z  CONST_23  C12  C11  C09  C08     0.00   0.0  0
 C5Z  CONST_24  C12  N14  C15  C08     0.00   0.0  0
 C5Z  CONST_25  N14  C15  C08  C09     0.00   0.0  0
 C5Z  CONST_26  N14  C12  C11  C09     0.00   0.0  0
 C5Z  CONST_28  C64  C65  C21  C11   180.00   0.0  0
 C5Z  CONST_30  C29  C27  N26  C25     0.00   0.0  0
 C5Z  CONST_31  C64  C58  C24  C25   180.00   0.0  0
 C5Z  CONST_32  C59  C58  C24  C25     0.00   0.0  0
 C5Z  CONST_33  C27  C29  O57  C25     0.00   0.0  0
 C5Z  CONST_34  O57  C29  C27  N26     0.00   0.0  0
 C5Z  CONST_35  C58  C24  C25  N26     0.00   0.0  0
 C5Z  CONST_36  C29  O57  C25  N26     0.00   0.0  0
 C5Z  CONST_37  O57  C25  N26  C27     0.00   0.0  0
 C5Z  CONST_38  C58  C24  C25  O57   180.00   0.0  0
 C5Z  CONST_39  N61  N62  C64  C58     0.00   0.0  0
 C5Z  CONST_40  N62  N61  C59  C58     0.00   0.0  0
 C5Z  CONST_41  C65  C64  C58  C59   180.00   0.0  0
 C5Z  CONST_42  N62  C64  C58  C59     0.00   0.0  0
 C5Z  CONST_43  C64  N62  N61  C59     0.00   0.0  0
 C5Z  CONST_44  C64  C58  C59  N61     0.00   0.0  0
 C5Z  CONST_45  C65  C64  N62  N61   180.00   0.0  0
 C5Z  CONST_46  C11  C09  C08  C06   180.00   0.0  0
 C5Z  CONST_47  N14  C15  C08  C06   180.00   0.0  0
 C5Z  CONST_48  O16  C15  C08  C09   180.00   0.0  0
 C5Z  CONST_49  O16  C15  N14  C12   180.00   0.0  0
 C5Z  CONST_50  C30  C29  O57  C25   180.00   0.0  0
 C5Z  CONST_51  C30  C29  C27  N26   180.00   0.0  0
 C5Z  CONST_52  H8   C09  C08  C15   180.00   0.0  0
 C5Z  CONST_53  H9   C12  N14  C15   180.00   0.0  0
 C5Z  CONST_54  H32  C65  C21  C22   180.00   0.0  0
 C5Z  CONST_55  H30  C59  C58  C24     0.00   0.0  0
 C5Z  CONST_56  H4   C22  C21  C11     0.00   0.0  0
 C5Z  CONST_57  H10  C27  N26  C25   180.00   0.0  0
 C5Z  CONST_58  H31  N61  C59  C58   180.00   0.0  0
 C5Z  Var_01    N40  C37  C34  N33   -58.44  30.0  1
 C5Z  Var_02    N40  C41  C44  N33    58.28  30.0  1
 C5Z  Var_03    C41  N40  C37  C34    57.29  30.0  1
 C5Z  Var_04    C41  C44  N33  C34   -56.74  30.0  1
 C5Z  Var_05    C44  C41  N40  C37   -57.02  30.0  1
 C5Z  Var_06    C44  N33  C34  C37    56.60  30.0  1
 C5Z  Var_07    N33  C30  C29  C27    80.66  30.0  2
 C5Z  Var_08    C34  N33  C30  C29    62.91  30.0  1
 C5Z  Var_09    O07  C06  C08  C15    -1.32  30.0  2
 C5Z  Var_10    C08  C15  O16  C17  -179.43  30.0  2
 C5Z  Var_11    C49  C47  N40  C37    56.78  30.0  1
 C5Z  Var_12    C08  C06  O05  C01  -179.25  30.0  3
 C5Z  Var_13    H1   C17  O16  C15   -60.81  30.0  3
 C5Z  Var_14    H24  C49  C47  N40   172.26  30.0  3
 C5Z  Var_15    H27  C53  C47  N40    65.04  30.0  3
 C5Z  Var_16    H5   C01  O05  C06    60.75  30.0  3

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
 C5Z  plan-1  C24  0.020
 C5Z  plan-1  C25  0.020
 C5Z  plan-1  N26  0.020
 C5Z  plan-1  C27  0.020
 C5Z  plan-1  C29  0.020
 C5Z  plan-1  C30  0.020
 C5Z  plan-1  O57  0.020
 C5Z  plan-1  H10  0.020
 C5Z  plan-2  C15  0.020
 C5Z  plan-2  C21  0.020
 C5Z  plan-2  C08  0.020
 C5Z  plan-2  C09  0.020
 C5Z  plan-2  C11  0.020
 C5Z  plan-2  C12  0.020
 C5Z  plan-2  N14  0.020
 C5Z  plan-2  O16  0.020
 C5Z  plan-2  H8   0.020
 C5Z  plan-2  H9   0.020
 C5Z  plan-2  C06  0.020
 C5Z  plan-3  O05  0.020
 C5Z  plan-3  O07  0.020
 C5Z  plan-3  C08  0.020
 C5Z  plan-3  C06  0.020
 C5Z  plan-4  C21  0.020
 C5Z  plan-4  C22  0.020
 C5Z  plan-4  C24  0.020
 C5Z  plan-4  C11  0.020
 C5Z  plan-4  C25  0.020
 C5Z  plan-4  C58  0.020
 C5Z  plan-4  C59  0.020
 C5Z  plan-4  N61  0.020
 C5Z  plan-4  N62  0.020
 C5Z  plan-4  C64  0.020
 C5Z  plan-4  C65  0.020
 C5Z  plan-4  H4   0.020
 C5Z  plan-4  H30  0.020
 C5Z  plan-4  H31  0.020
 C5Z  plan-4  H32  0.020

