# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:32:30 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N
#
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
 O17  O17  (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide  ligand  75  40  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O17
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
 O17  N6   N  NS    0  -0.239   -4.0854  -5.0908   2.1642
 O17  C29  C  CSP   0   0.111   -3.3480  -4.2860   1.8073
 O17  C28  C  CH2   0  -0.248   -2.3911  -3.2782   1.3594
 O17  O2   O  O2    0  -0.465   -3.1423  -2.2042   0.8560
 O17  C27  C  CR6   0   0.398   -2.4915  -1.1551   0.3054
 O17  C6   C  CR6   0   0.006   -3.3048  -0.1394  -0.2299
 O17  C5   C  C1    0  -0.211   -4.7554  -0.2599  -0.2096
 O17  C4   C  C1    0  -0.424   -5.6347   0.6285  -0.6885
 O17  C3   C  C     0   0.570   -7.0884   0.3628  -0.6166
 O17  O1   O  O     0  -0.507   -7.5600  -0.6479  -0.1043
 O17  N    N  NH1   0  -0.648   -7.8545   1.3166  -1.1785
 O17  C2   C  CH2   0  -0.334   -9.2969   1.2640  -1.1972
 O17  C1   C  CH2   0  -0.140   -9.9397   1.8670   0.0360
 O17  O    O  O2    0  -0.485   -9.6245   3.2344   0.0939
 O17  C    C  CH3   0  -0.394  -10.1439   3.8614   1.2376
 O17  C26  C  CR16  0  -0.476   -1.1068  -1.0688   0.2805
 O17  C9   C  CR6   0   0.404   -0.4849   0.0327  -0.3092
 O17  C8   C  CR16  0  -0.337   -1.2753   1.0636  -0.8237
 O17  C7   C  CR16  0  -0.303   -2.6482   0.9673  -0.7737
 O17  N1   N  NH1   0  -0.768    0.8894   0.1764  -0.3520
 O17  C10  C  CR6   0   0.503    1.8782  -0.7688  -0.4540
 O17  N5   N  N     0  -0.537    3.0961  -0.2491  -0.2874
 O17  C15  C  CR6   0   0.558    4.1545  -1.0381  -0.3877
 O17  C13  C  CR6   0  -0.254    4.0197  -2.4345  -0.6390
 O17  C14  C  CSP   0   0.000    5.1487  -3.2698  -0.6948
 O17  N3   N  NS    0  -0.274    6.0798  -3.9565  -0.7441
 O17  C12  C  CR6   0   0.499    2.7273  -2.9690  -0.8401
 O17  N2   N  NH2   0  -0.860    2.5484  -4.2775  -1.0912
 O17  C11  C  CR16  0  -0.531    1.6331  -2.1038  -0.7497
 O17  N4   N  NH1   0  -0.733    5.3796  -0.5043  -0.2495
 O17  C16  C  CT    0   0.177    5.7330   0.8782   0.0679
 O17  C25  C  CH2   0  -0.424    5.2525   1.8623  -1.0083
 O17  C20  C  CH1   0  -0.255    5.7264   3.2786  -0.6683
 O17  C19  C  CH2   0  -0.418    7.2546   3.3113  -0.6254
 O17  C21  C  CH2   0  -0.416    5.1675   3.6921   0.6953
 O17  C22  C  CH1   0  -0.255    5.6713   2.7255   1.7691
 O17  C24  C  CH2   0  -0.422    5.1981   1.3061   1.4417
 O17  C23  C  CH2   0  -0.417    7.1995   2.7582   1.8101
 O17  C18  C  CH1   0  -0.249    7.7497   2.3384   0.4459
 O17  C17  C  CH2   0  -0.467    7.2670   0.9257   0.1128
 O17  H1   H  HCH2  0   0.306   -1.7681  -2.9928   2.2132
 O17  H2   H  HCH2  0   0.300   -1.7445  -3.7313   0.6003
 O17  H3   H  H     0   0.259   -5.1639  -1.1617   0.2304
 O17  H5   H  H     0   0.268   -5.3177   1.5583  -1.1477
 O17  H7   H  HNH1  0   0.402   -7.4114   2.1459  -1.5372
 O17  H8   H  HCH2  0   0.257   -9.6444   1.7869  -2.0893
 O17  H9   H  HCH2  0   0.252   -9.6186   0.2271  -1.2886
 O17  H10  H  HCH2  0   0.207  -11.0269   1.7126  -0.0205
 O17  H11  H  HCH2  0   0.204   -9.5874   1.3428   0.9356
 O17  H12  H  HCH3  0   0.204   -9.7431   3.4280   2.1619
 O17  H13  H  HCH3  0   0.233   -9.8651   4.9141   1.2022
 O17  H14  H  HCH3  0   0.203  -11.2377   3.7957   1.2840
 O17  H15  H  HCR6  0   0.312   -0.4979  -1.8268   0.7509
 O17  H16  H  HCR6  0   0.274   -0.8080   1.9303  -1.2724
 O17  H17  H  HCR6  0   0.265   -3.2296   1.7787  -1.1909
 O17  H18  H  HNH1  0   0.404    1.2382   1.1229  -0.3972
 O17  H19  H  HNH2  0   0.404    3.3188  -4.8657  -1.3595
 O17  H20  H  HNH2  0   0.405    1.6374  -4.6081  -1.3586
 O17  H21  H  HCR6  0   0.282    0.6413  -2.4736  -0.9617
 O17  H22  H  HNH1  0   0.401    6.1593  -1.1386  -0.3176
 O17  H23  H  HCH2  0   0.221    5.6474   1.5520  -1.9817
 O17  H24  H  HCH2  0   0.247    4.1645   1.8356  -1.0795
 O17  H25  H  HCH1  0   0.225    5.3646   3.9666  -1.4382
 O17  H26  H  HCH2  0   0.223    7.6659   3.0373  -1.6025
 O17  H27  H  HCH2  0   0.224    7.6087   4.3242  -0.4078
 O17  H28  H  HCH2  0   0.223    5.4776   4.7146   0.9339
 O17  H29  H  HCH2  0   0.222    4.0731   3.6908   0.6710
 O17  H30  H  HCH1  0   0.226    5.2696   3.0171   2.7439
 O17  H31  H  HCH2  0   0.245    4.1076   1.2614   1.4454
 O17  H32  H  HCH2  0   0.221    5.5601   0.6045   2.2007
 O17  H33  H  HCH2  0   0.224    7.5517   3.7633   2.0632
 O17  H34  H  HCH2  0   0.223    7.5713   2.0880   2.5919
 O17  H35  H  HCH1  0   0.229    8.8430   2.3408   0.4714
 O17  H36  H  HCH2  0   0.236    7.6342   0.2196   0.8664
 O17  H37  H  HCH2  0   0.238    7.6742   0.6081  -0.8537

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
 O17  N3   C14  triple    1.158  0.020  1.158
 O17  C25  C20  single    1.532  0.020  1.532
 O17  C25  C16  single    1.536  0.020  1.536
 O17  C20  C19  single    1.529  0.020  1.529
 O17  C20  C21  single    1.531  0.020  1.531
 O17  C14  C13  single    1.405  0.020  1.405
 O17  C19  C18  single    1.529  0.020  1.529
 O17  N4   C16  single    1.462  0.020  1.462
 O17  N4   C15  single    1.343  0.020  1.343
 O17  C16  C17  single    1.535  0.020  1.535
 O17  C16  C24  single    1.535  0.020  1.535
 O17  C13  C15  aromatic  1.425  0.020  1.425
 O17  C13  C12  aromatic  1.413  0.020  1.413
 O17  C21  C22  single    1.530  0.020  1.530
 O17  C17  C18  single    1.530  0.020  1.530
 O17  C15  N5   aromatic  1.324  0.020  1.324
 O17  N2   C12  single    1.344  0.020  1.344
 O17  C18  C23  single    1.530  0.020  1.530
 O17  C12  C11  aromatic  1.398  0.020  1.398
 O17  C24  C22  single    1.532  0.020  1.532
 O17  C22  C23  single    1.529  0.020  1.529
 O17  N5   C10  aromatic  1.335  0.020  1.335
 O17  C11  C10  aromatic  1.389  0.020  1.389
 O17  C10  N1   single    1.372  0.020  1.372
 O17  N1   C9   single    1.382  0.020  1.382
 O17  C8   C9   aromatic  1.397  0.020  1.397
 O17  C8   C7   aromatic  1.377  0.020  1.377
 O17  C9   C26  aromatic  1.396  0.020  1.396
 O17  C7   C6   aromatic  1.397  0.020  1.397
 O17  C26  C27  aromatic  1.388  0.020  1.388
 O17  C6   C27  aromatic  1.407  0.020  1.407
 O17  C6   C5   single    1.456  0.020  1.456
 O17  C27  O2   single    1.352  0.020  1.352
 O17  C5   C4   double    1.339  0.020  1.339
 O17  C4   C3   single    1.479  0.020  1.479
 O17  O2   C28  single    1.404  0.020  1.404
 O17  C2   C1   single    1.516  0.020  1.516
 O17  C2   N    single    1.443  0.020  1.443
 O17  C1   O    single    1.404  0.020  1.404
 O17  C    O    single    1.404  0.020  1.404
 O17  N    C3   single    1.346  0.020  1.346
 O17  C3   O1   double    1.227  0.020  1.227
 O17  C28  C29  single    1.460  0.020  1.460
 O17  C29  N6   triple    1.148  0.020  1.148
 O17  C28  H1   single    0.970  0.020  1.090
 O17  C28  H2   single    0.970  0.020  1.090
 O17  C5   H3   single    0.930  0.020  1.080
 O17  C4   H5   single    0.930  0.020  1.080
 O17  N    H7   single    0.860  0.020  1.020
 O17  C2   H8   single    0.970  0.020  1.090
 O17  C2   H9   single    0.970  0.020  1.090
 O17  C1   H10  single    0.970  0.020  1.090
 O17  C1   H11  single    0.970  0.020  1.090
 O17  C    H12  single    0.970  0.020  1.090
 O17  C    H13  single    0.970  0.020  1.090
 O17  C    H14  single    0.970  0.020  1.090
 O17  C26  H15  single    0.930  0.020  1.080
 O17  C8   H16  single    0.930  0.020  1.080
 O17  C7   H17  single    0.930  0.020  1.080
 O17  N1   H18  single    0.860  0.020  1.020
 O17  N2   H19  single    0.890  0.020  1.040
 O17  N2   H20  single    0.890  0.020  1.040
 O17  C11  H21  single    0.930  0.020  1.080
 O17  N4   H22  single    0.860  0.020  1.020
 O17  C25  H23  single    0.970  0.020  1.090
 O17  C25  H24  single    0.970  0.020  1.090
 O17  C20  H25  single    0.970  0.020  1.090
 O17  C19  H26  single    0.970  0.020  1.090
 O17  C19  H27  single    0.970  0.020  1.090
 O17  C21  H28  single    0.970  0.020  1.090
 O17  C21  H29  single    0.970  0.020  1.090
 O17  C22  H30  single    0.970  0.020  1.090
 O17  C24  H31  single    0.970  0.020  1.090
 O17  C24  H32  single    0.970  0.020  1.090
 O17  C23  H33  single    0.970  0.020  1.090
 O17  C23  H34  single    0.970  0.020  1.090
 O17  C18  H35  single    0.970  0.020  1.090
 O17  C17  H36  single    0.970  0.020  1.090
 O17  C17  H37  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
 O17  C28  C29  N6   180.00  3.000
 O17  H2   C28  H1   108.20  3.000
 O17  H2   C28  O2   112.57  3.000
 O17  H1   C28  O2   112.62  3.000
 O17  H2   C28  C29  108.30  3.000
 O17  H1   C28  C29  108.28  3.000
 O17  O2   C28  C29  106.70  3.000
 O17  C27  O2   C28  118.83  3.000
 O17  C26  C27  C6   121.68  3.000
 O17  C6   C27  O2   115.91  3.000
 O17  C26  C27  O2   122.41  3.000
 O17  C7   C6   C5   122.64  3.000
 O17  C5   C6   C27  120.72  3.000
 O17  C7   C6   C27  116.63  3.000
 O17  H3   C5   C4   116.74  3.000
 O17  H3   C5   C6   116.77  3.000
 O17  C4   C5   C6   126.49  3.000
 O17  H5   C4   C3   117.50  3.000
 O17  H5   C4   C5   121.91  3.000
 O17  C3   C4   C5   120.59  3.000
 O17  N    C3   O1   122.61  3.000
 O17  O1   C3   C4   123.08  3.000
 O17  N    C3   C4   114.30  3.000
 O17  H7   N    C2   117.73  3.000
 O17  H7   N    C3   118.82  3.000
 O17  C2   N    C3   123.25  3.000
 O17  H9   C2   H8   107.06  3.000
 O17  H9   C2   C1   108.76  3.000
 O17  H8   C2   C1   109.85  3.000
 O17  H9   C2   N    109.32  3.000
 O17  H8   C2   N    108.15  3.000
 O17  C1   C2   N    113.50  3.000
 O17  H11  C1   H10  106.98  3.000
 O17  H11  C1   O    111.02  3.000
 O17  H10  C1   O    111.15  3.000
 O17  H11  C1   C2   109.89  3.000
 O17  H10  C1   C2   108.76  3.000
 O17  O    C1   C2   109.00  3.000
 O17  C    O    C1   112.66  3.000
 O17  H14  C    H13  108.33  3.000
 O17  H14  C    H12  107.77  3.000
 O17  H13  C    H12  108.40  3.000
 O17  H14  C    O    112.13  3.000
 O17  H13  C    O    108.08  3.000
 O17  H12  C    O    112.02  3.000
 O17  H15  C26  C9   119.12  3.000
 O17  H15  C26  C27  120.74  3.000
 O17  C9   C26  C27  120.09  3.000
 O17  N1   C9   C8   118.31  3.000
 O17  C8   C9   C26  119.07  3.000
 O17  N1   C9   C26  122.56  3.000
 O17  H16  C8   C7   120.10  3.000
 O17  H16  C8   C9   119.96  3.000
 O17  C7   C8   C9   119.93  3.000
 O17  H17  C7   C8   117.99  3.000
 O17  H17  C7   C6   119.45  3.000
 O17  C8   C7   C6   122.55  3.000
 O17  H18  N1   C10  113.18  3.000
 O17  H18  N1   C9   116.24  3.000
 O17  C10  N1   C9   130.34  3.000
 O17  C11  C10  N5   124.18  3.000
 O17  C11  C10  N1   123.43  3.000
 O17  N5   C10  N1   112.35  3.000
 O17  C15  N5   C10  119.21  3.000
 O17  N4   C15  C13  119.58  3.000
 O17  C13  C15  N5   121.45  3.000
 O17  N4   C15  N5   118.98  3.000
 O17  C12  C13  C14  120.28  3.000
 O17  C12  C13  C15  118.83  3.000
 O17  C14  C13  C15  120.89  3.000
 O17  N3   C14  C13  180.00  3.000
 O17  C11  C12  N2   120.69  3.000
 O17  C11  C12  C13  118.21  3.000
 O17  N2   C12  C13  121.10  3.000
 O17  H20  N2   H19  115.51  3.000
 O17  H20  N2   C12  119.37  3.000
 O17  H19  N2   C12  121.14  3.000
 O17  H21  C11  C12  119.63  3.000
 O17  H21  C11  C10  122.22  3.000
 O17  C12  C11  C10  118.06  3.000
 O17  H22  N4   C16  115.03  3.000
 O17  H22  N4   C15  116.66  3.000
 O17  C16  N4   C15  128.21  3.000
 O17  C17  C16  C24  108.26  3.000
 O17  C24  C16  C25  109.85  3.000
 O17  C17  C16  C25  108.26  3.000
 O17  C24  C16  N4   111.95  3.000
 O17  C17  C16  N4   106.09  3.000
 O17  C25  C16  N4   112.23  3.000
 O17  H24  C25  H23  107.14  3.000
 O17  H24  C25  C20  110.23  3.000
 O17  H23  C25  C20  110.35  3.000
 O17  H24  C25  C16  110.01  3.000
 O17  H23  C25  C16  109.18  3.000
 O17  C20  C25  C16  109.89  3.000
 O17  H25  C20  C21  109.65  3.000
 O17  H25  C20  C19  109.68  3.000
 O17  C21  C20  C19  109.53  3.000
 O17  H25  C20  C25  108.84  3.000
 O17  C21  C20  C25  109.55  3.000
 O17  C19  C20  C25  109.58  3.000
 O17  H27  C19  H26  106.70  3.000
 O17  H27  C19  C18  110.15  3.000
 O17  H26  C19  C18  110.14  3.000
 O17  H27  C19  C20  110.40  3.000
 O17  H26  C19  C20  110.19  3.000
 O17  C18  C19  C20  109.25  3.000
 O17  H29  C21  H28  106.80  3.000
 O17  H29  C21  C22  110.12  3.000
 O17  H28  C21  C22  110.11  3.000
 O17  H29  C21  C20  110.18  3.000
 O17  H28  C21  C20  110.06  3.000
 O17  C22  C21  C20  109.53  3.000
 O17  H30  C22  C23  109.72  3.000
 O17  H30  C22  C24  108.91  3.000
 O17  C23  C22  C24  109.53  3.000
 O17  H30  C22  C21  109.63  3.000
 O17  C23  C22  C21  109.53  3.000
 O17  C24  C22  C21  109.49  3.000
 O17  H32  C24  H31  107.56  3.000
 O17  H32  C24  C22  110.09  3.000
 O17  H31  C24  C22  110.24  3.000
 O17  H32  C24  C16  109.05  3.000
 O17  H31  C24  C16  109.86  3.000
 O17  C22  C24  C16  110.00  3.000
 O17  H34  C23  H33  106.72  3.000
 O17  H34  C23  C18  110.28  3.000
 O17  H33  C23  C18  110.02  3.000
 O17  H34  C23  C22  110.21  3.000
 O17  H33  C23  C22  110.33  3.000
 O17  C18  C23  C22  109.25  3.000
 O17  H35  C18  C17  108.82  3.000
 O17  H35  C18  C23  109.77  3.000
 O17  C17  C18  C23  109.52  3.000
 O17  H35  C18  C19  109.79  3.000
 O17  C23  C18  C19  109.49  3.000
 O17  C17  C18  C19  109.44  3.000
 O17  H37  C17  H36  107.17  3.000
 O17  H37  C17  C18  110.02  3.000
 O17  H36  C17  C18  109.84  3.000
 O17  H37  C17  C16  109.67  3.000
 O17  H36  C17  C16  109.57  3.000
 O17  C18  C17  C16  110.50  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
 O17  CONST_01  C8   C9   C26  C27     0.00   0.0  0
 O17  CONST_02  C8   C7   C6   C27     0.00   0.0  0
 O17  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 O17  CONST_04  C9   C26  C27  C6      0.00   0.0  0
 O17  CONST_05  C7   C8   C9   C26     0.00   0.0  0
 O17  CONST_06  C7   C6   C27  C26     0.00   0.0  0
 O17  CONST_07  C13  C15  N5   C10     0.00   0.0  0
 O17  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 O17  CONST_09  C12  C13  C15  N5      0.00   0.0  0
 O17  CONST_10  C12  C11  C10  N5      0.00   0.0  0
 O17  CONST_11  C11  C12  C13  C15     0.00   0.0  0
 O17  CONST_12  C11  C10  N5   C15     0.00   0.0  0
 O17  CONST_13  C9   C26  C27  O2    180.00   0.0  0
 O17  CONST_14  C7   C6   C27  O2    180.00   0.0  0
 O17  CONST_15  N1   C9   C26  C27   180.00   0.0  0
 O17  CONST_16  C8   C7   C6   C5    180.00   0.0  0
 O17  CONST_17  C26  C27  C6   C5    180.00   0.0  0
 O17  CONST_18  N1   C9   C8   C7    180.00   0.0  0
 O17  CONST_19  C15  N5   C10  N1    180.00   0.0  0
 O17  CONST_20  C12  C11  C10  N1    180.00   0.0  0
 O17  CONST_21  N4   C15  N5   C10   180.00   0.0  0
 O17  CONST_22  N2   C12  C11  C10   180.00   0.0  0
 O17  CONST_23  C14  C13  C15  N5    180.00   0.0  0
 O17  CONST_24  N2   C12  C13  C15   180.00   0.0  0
 O17  CONST_25  C11  C12  C13  C14   180.00   0.0  0
 O17  CONST_26  N4   C15  C13  C12   180.00   0.0  0
 O17  CONST_27  C16  N4   C15  N5      0.00   0.0  0
 O17  CONST_28  C16  N4   C15  C13   180.00   0.0  0
 O17  CONST_29  H17  C7   C6   C27   180.00   0.0  0
 O17  CONST_30  H16  C8   C7   C6    180.00   0.0  0
 O17  CONST_31  H15  C26  C27  C6    180.00   0.0  0
 O17  CONST_32  H21  C11  C10  N5    180.00   0.0  0
 O17  CONST_33  H22  N4   C15  N5    180.00   0.0  0
 O17  CONST_34  H19  N2   C12  C13     0.00   0.0  0
 O17  CONST_35  H20  N2   C12  C13   180.00   0.0  0
 O17  CONST_36  C2   N    C3   C4    180.00   0.0  0
 O17  CONST_37  C2   N    C3   O1      0.00   0.0  0
 O17  CONST_38  H7   N    C3   C4      0.00   0.0  0
 O17  Var_01    C10  N1   C9   C26    32.88  30.0  2
 O17  Var_02    N5   C10  N1   C9   -171.74  30.0  1
 O17  Var_03    C26  C27  O2   C28    -3.37  30.0  2
 O17  Var_04    C4   C5   C6   C27  -179.72  30.0  2
 O17  Var_05    C3   C4   C5   C6    179.10   0.0  2
 O17  Var_06    H1   C28  O2   C27    64.81  30.0  3
 O17  Var_07    O2   C28  C29  N6    176.98  30.0  2
 O17  Var_08    N    C3   C4   C5   -177.69  30.0  2
 O17  Var_09    C1   C2   N    C3     87.38  30.0  1
 O17  Var_10    O    C1   C2   N      63.26  30.0  3
 O17  Var_11    H12  C    O    C1     61.17  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
 O17  chir_01  C16  N4   C17  C24  positiv
 O17  chir_02  C20  C21  C19  C25  negativ
 O17  chir_03  C22  C21  C24  C23  negativ
 O17  chir_04  C18  C23  C17  C19  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
 O17  plan-1  O2   0.020
 O17  plan-1  C27  0.020
 O17  plan-1  C6   0.020
 O17  plan-1  C5   0.020
 O17  plan-1  C26  0.020
 O17  plan-1  C9   0.020
 O17  plan-1  C8   0.020
 O17  plan-1  C7   0.020
 O17  plan-1  N1   0.020
 O17  plan-1  H15  0.020
 O17  plan-1  H16  0.020
 O17  plan-1  H17  0.020
 O17  plan-2  N1   0.020
 O17  plan-2  C10  0.020
 O17  plan-2  N5   0.020
 O17  plan-2  C15  0.020
 O17  plan-2  C13  0.020
 O17  plan-2  C14  0.020
 O17  plan-2  N3   0.020
 O17  plan-2  C12  0.020
 O17  plan-2  N2   0.020
 O17  plan-2  C11  0.020
 O17  plan-2  N4   0.020
 O17  plan-2  H21  0.020
 O17  plan-3  C4   0.020
 O17  plan-3  C3   0.020
 O17  plan-3  O1   0.020
 O17  plan-3  N    0.020
 O17  plan-3  C2   0.020
 O17  plan-3  H7   0.020
 O17  plan-4  C12  0.020
 O17  plan-4  N2   0.020
 O17  plan-4  H19  0.020
 O17  plan-4  H20  0.020
 O17  plan-5  C15  0.020
 O17  plan-5  N4   0.020
 O17  plan-5  C16  0.020
 O17  plan-5  H22  0.020
 O17  plan-6  C6   0.020
 O17  plan-6  C5   0.020
 O17  plan-6  C4   0.020
 O17  plan-6  C3   0.020
 O17  plan-6  H3   0.020
 O17  plan-6  H5   0.020

