# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 06:18:04 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
#
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
 6ZZ  6ZZ  7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide  ligand  62  32  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6ZZ
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
 6ZZ  C2   C  CR6   0   0.564  -0.1177   0.2184  -0.0632
 6ZZ  C4   C  CR16  0  -0.069  -0.9603   2.3165  -0.3348
 6ZZ  C5   C  CR56  0  -0.028  -2.2511   1.8093  -0.3263
 6ZZ  C6   C  CR56  0   0.535  -2.3374   0.4095  -0.1782
 6ZZ  C20  C  CR16  0  -0.157   4.1656   0.8885   0.0697
 6ZZ  N    N  N     0  -0.422   2.8383   0.7586   0.0701
 6ZZ  C9   C  CR15  0  -0.429  -3.5835   2.2961  -0.4311
 6ZZ  C18  C  CR16  0  -0.208   4.4817  -1.4541   0.1314
 6ZZ  C19  C  CR6   0   0.263   5.0617  -0.1753   0.1039
 6ZZ  C8   C  CR5   0   0.238  -4.3974   1.2036  -0.3543
 6ZZ  C16  C  CR6   0   0.493   2.3127  -0.4472   0.0791
 6ZZ  C10  C  C     0   0.496  -5.8516   1.1562  -0.6551
 6ZZ  C24  C  CH2   0  -0.441  -2.9260  -3.2841   0.7993
 6ZZ  C25  C  CH2   0  -0.452  -3.6359  -3.6170  -0.5122
 6ZZ  C23  C  CH2   0  -0.454  -3.6185  -2.0063   1.2772
 6ZZ  C26  C  CH2   0  -0.452  -3.7968  -2.2504  -1.1718
 6ZZ  C28  C  CH2   0  -0.309   7.2044  -0.7630  -0.8569
 6ZZ  C32  C  CH2   0  -0.316   6.9547   1.3259   0.3304
 6ZZ  C29  C  CH2   0  -0.322   8.6881  -0.7637  -0.5185
 6ZZ  C31  C  CH2   0  -0.320   8.4437   1.2963   0.6520
 6ZZ  C22  C  CH1   0  -0.085  -4.1416  -1.3085  -0.0055
 6ZZ  C13  C  CH3   0  -0.530  -6.2959   2.7792   1.1688
 6ZZ  C14  C  CH3   0  -0.527  -8.0195   2.1873  -0.4580
 6ZZ  C    C  CR16  0  -0.393   3.1176  -1.5983   0.1111
 6ZZ  N1   N  N     0  -0.444   0.0961   1.5315  -0.2071
 6ZZ  N3   N  N     0  -0.496  -1.2985  -0.3943  -0.0372
 6ZZ  N7   N  NR5   0  -0.575  -3.6426   0.0473  -0.1982
 6ZZ  N27  N  NT    0  -0.512   6.4494  -0.0224   0.1497
 6ZZ  N15  N  NH1   0  -0.751   0.9406  -0.6401   0.0678
 6ZZ  N11  N  NT    0  -0.440  -6.6394   2.0519  -0.0369
 6ZZ  N30  N  NH1   0  -0.578   9.2409   0.5623  -0.3126
 6ZZ  O12  O  O     0  -0.489  -6.2668   0.3670  -1.4980
 6ZZ  H35  H  HCR6  0   0.268  -0.7682   3.3788  -0.4471
 6ZZ  H34  H  HCR5  0   0.271  -3.9012   3.3156  -0.5824
 6ZZ  H36  H  HCR6  0   0.276   5.1032  -2.3388   0.1837
 6ZZ  H38  H  HCH2  0   0.230  -2.9774  -4.0894   1.5328
 6ZZ  H37  H  HCH2  0   0.227  -1.8718  -3.0801   0.6007
 6ZZ  H39  H  HCH2  0   0.234  -3.0806  -4.3196  -1.1349
 6ZZ  H40  H  HCH2  0   0.220  -4.6144  -4.0622  -0.3095
 6ZZ  H42  H  HCH2  0   0.240  -4.4712  -2.2539   1.9120
 6ZZ  H41  H  HCH2  0   0.245  -2.9638  -1.3666   1.8672
 6ZZ  H43  H  HCH2  0   0.238  -2.8498  -1.9538  -1.6266
 6ZZ  H44  H  HCH2  0   0.242  -4.5594  -2.2205  -1.9503
 6ZZ  H45  H  HCH2  0   0.210   7.0519  -0.3255  -1.8564
 6ZZ  H46  H  HCH2  0   0.249   6.8531  -1.7935  -0.9034
 6ZZ  H48  H  HCH2  0   0.247   6.4242   1.8012   1.1582
 6ZZ  H47  H  HCH2  0   0.207   6.7890   1.9493  -0.5637
 6ZZ  H49  H  HCH2  0   0.223   8.8422  -1.3474   0.3947
 6ZZ  H50  H  HCH2  0   0.241   9.2379  -1.2647  -1.3170
 6ZZ  H51  H  HCH2  0   0.241   8.8122   2.3213   0.7206
 6ZZ  H52  H  HCH2  0   0.222   8.5861   0.8390   1.6362
 6ZZ  H53  H  HCH1  0   0.275  -5.2213  -1.2219   0.0680
 6ZZ  H55  H  HCH3  0   0.246  -6.2233   3.8508   0.9764
 6ZZ  H56  H  HCH3  0   0.254  -7.0740   2.6203   1.9170
 6ZZ  H54  H  HCH3  0   0.265  -5.3542   2.4370   1.5852
 6ZZ  H57  H  HCH3  0   0.256  -8.1310   1.9396  -1.5093
 6ZZ  H58  H  HCH3  0   0.244  -8.6814   1.5446   0.1269
 6ZZ  H59  H  HCH3  0   0.249  -8.3319   3.2206  -0.3122
 6ZZ  H60  H  HCR6  0   0.274   2.6737  -2.5860   0.1338
 6ZZ  H61  H  HNH1  0   0.410   0.6467  -1.6023   0.1398
 6ZZ  H62  H  HNH1  0   0.342   9.2442   1.0643  -1.1938
 6ZZ  H33  H  HCR6  0   0.262   4.5210   1.9120   0.0494

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
 6ZZ  C32  C31  single    1.524  0.020  1.524
 6ZZ  C32  N27  single    1.451  0.020  1.451
 6ZZ  C31  N30  single    1.451  0.020  1.451
 6ZZ  C20  N    aromatic  1.334  0.020  1.334
 6ZZ  C20  C19  aromatic  1.391  0.020  1.391
 6ZZ  N30  C29  single    1.451  0.020  1.451
 6ZZ  N    C16  aromatic  1.315  0.020  1.315
 6ZZ  N27  C19  single    1.397  0.020  1.397
 6ZZ  N27  C28  single    1.460  0.020  1.460
 6ZZ  C19  C18  aromatic  1.404  0.020  1.404
 6ZZ  C16  N15  single    1.386  0.020  1.386
 6ZZ  C16  C    aromatic  1.405  0.020  1.405
 6ZZ  C28  C29  single    1.522  0.020  1.522
 6ZZ  N15  C2   single    1.369  0.020  1.369
 6ZZ  C18  C    aromatic  1.372  0.020  1.372
 6ZZ  N1   C2   aromatic  1.338  0.020  1.338
 6ZZ  N1   C4   aromatic  1.322  0.020  1.322
 6ZZ  C2   N3   aromatic  1.331  0.020  1.331
 6ZZ  C4   C5   aromatic  1.387  0.020  1.387
 6ZZ  N3   C6   aromatic  1.321  0.020  1.321
 6ZZ  C6   C5   aromatic  1.410  0.020  1.410
 6ZZ  C6   N7   aromatic  1.355  0.020  1.355
 6ZZ  C5   C9   aromatic  1.422  0.020  1.422
 6ZZ  C25  C26  single    1.526  0.020  1.526
 6ZZ  C25  C24  single    1.528  0.020  1.528
 6ZZ  C26  C22  single    1.538  0.020  1.538
 6ZZ  N7   C22  single    1.457  0.020  1.457
 6ZZ  N7   C8   aromatic  1.390  0.020  1.390
 6ZZ  C24  C23  single    1.530  0.020  1.530
 6ZZ  C9   C8   aromatic  1.364  0.020  1.364
 6ZZ  C23  C22  single    1.551  0.020  1.551
 6ZZ  C8   C10  single    1.486  0.020  1.486
 6ZZ  C14  N11  single    1.449  0.020  1.449
 6ZZ  C10  N11  single    1.344  0.020  1.344
 6ZZ  C10  O12  double    1.227  0.020  1.227
 6ZZ  N11  C13  single    1.449  0.020  1.449
 6ZZ  C4   H35  single    0.930  0.020  1.080
 6ZZ  C20  H33  single    0.930  0.020  1.080
 6ZZ  C9   H34  single    0.930  0.020  1.080
 6ZZ  C18  H36  single    0.930  0.020  1.080
 6ZZ  C24  H38  single    0.970  0.020  1.090
 6ZZ  C24  H37  single    0.970  0.020  1.090
 6ZZ  C25  H39  single    0.970  0.020  1.090
 6ZZ  C25  H40  single    0.970  0.020  1.090
 6ZZ  C23  H42  single    0.970  0.020  1.090
 6ZZ  C23  H41  single    0.970  0.020  1.090
 6ZZ  C26  H43  single    0.970  0.020  1.090
 6ZZ  C26  H44  single    0.970  0.020  1.090
 6ZZ  C28  H45  single    0.970  0.020  1.090
 6ZZ  C28  H46  single    0.970  0.020  1.090
 6ZZ  C32  H48  single    0.970  0.020  1.090
 6ZZ  C32  H47  single    0.970  0.020  1.090
 6ZZ  C29  H49  single    0.970  0.020  1.090
 6ZZ  C29  H50  single    0.970  0.020  1.090
 6ZZ  C31  H51  single    0.970  0.020  1.090
 6ZZ  C31  H52  single    0.970  0.020  1.090
 6ZZ  C22  H53  single    0.970  0.020  1.090
 6ZZ  C13  H55  single    0.970  0.020  1.090
 6ZZ  C13  H56  single    0.970  0.020  1.090
 6ZZ  C13  H54  single    0.970  0.020  1.090
 6ZZ  C14  H57  single    0.970  0.020  1.090
 6ZZ  C14  H58  single    0.970  0.020  1.090
 6ZZ  C14  H59  single    0.970  0.020  1.090
 6ZZ  C    H60  single    0.930  0.020  1.080
 6ZZ  N15  H61  single    0.860  0.020  1.020
 6ZZ  N30  H62  single    0.890  0.020  1.040

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
 6ZZ  N15  C2   N3   113.29  3.000
 6ZZ  N3   C2   N1   126.57  3.000
 6ZZ  N15  C2   N1   120.14  3.000
 6ZZ  H35  C4   N1   116.72  3.000
 6ZZ  H35  C4   C5   121.56  3.000
 6ZZ  N1   C4   C5   121.72  3.000
 6ZZ  C9   C5   C6   106.86  3.000
 6ZZ  C9   C5   C4   138.26  3.000
 6ZZ  C6   C5   C4   114.88  3.000
 6ZZ  N7   C6   N3   126.62  3.000
 6ZZ  N7   C6   C5   108.84  3.000
 6ZZ  N3   C6   C5   124.54  3.000
 6ZZ  H33  C20  C19  120.76  3.000
 6ZZ  H33  C20  N    114.73  3.000
 6ZZ  C19  C20  N    124.51  3.000
 6ZZ  C16  N    C20  119.14  3.000
 6ZZ  H34  C9   C8   126.09  3.000
 6ZZ  H34  C9   C5   127.57  3.000
 6ZZ  C8   C9   C5   106.30  3.000
 6ZZ  H36  C18  C    119.06  3.000
 6ZZ  H36  C18  C19  120.53  3.000
 6ZZ  C    C18  C19  120.40  3.000
 6ZZ  N27  C19  C18  120.62  3.000
 6ZZ  C18  C19  C20  115.51  3.000
 6ZZ  N27  C19  C20  123.85  3.000
 6ZZ  N7   C8   C10  121.86  3.000
 6ZZ  C10  C8   C9   126.73  3.000
 6ZZ  N7   C8   C9   110.40  3.000
 6ZZ  N15  C16  C    116.96  3.000
 6ZZ  C    C16  N    121.49  3.000
 6ZZ  N15  C16  N    121.55  3.000
 6ZZ  O12  C10  N11  123.12  3.000
 6ZZ  O12  C10  C8   119.39  3.000
 6ZZ  N11  C10  C8   117.36  3.000
 6ZZ  H37  C24  H38  107.81  3.000
 6ZZ  H37  C24  C23  109.75  3.000
 6ZZ  H38  C24  C23  112.67  3.000
 6ZZ  H37  C24  C25  109.45  3.000
 6ZZ  H38  C24  C25  113.23  3.000
 6ZZ  C23  C24  C25  103.87  3.000
 6ZZ  H40  C25  H39  107.40  3.000
 6ZZ  H40  C25  C26  110.50  3.000
 6ZZ  H39  C25  C26  112.57  3.000
 6ZZ  H40  C25  C24  110.19  3.000
 6ZZ  H39  C25  C24  113.19  3.000
 6ZZ  C26  C25  C24  103.00  3.000
 6ZZ  H41  C23  H42  106.73  3.000
 6ZZ  H41  C23  C22  112.74  3.000
 6ZZ  H42  C23  C22  108.64  3.000
 6ZZ  H41  C23  C24  112.81  3.000
 6ZZ  H42  C23  C24  110.23  3.000
 6ZZ  C22  C23  C24  105.67  3.000
 6ZZ  H44  C26  H43  107.57  3.000
 6ZZ  H44  C26  C22  111.59  3.000
 6ZZ  H43  C26  C22  110.12  3.000
 6ZZ  H44  C26  C25  114.02  3.000
 6ZZ  H43  C26  C25  109.38  3.000
 6ZZ  C22  C26  C25  104.14  3.000
 6ZZ  H46  C28  H45  106.99  3.000
 6ZZ  H46  C28  N27  110.03  3.000
 6ZZ  H45  C28  N27  110.64  3.000
 6ZZ  H46  C28  C29  108.87  3.000
 6ZZ  H45  C28  C29  109.69  3.000
 6ZZ  N27  C28  C29  110.55  3.000
 6ZZ  H47  C32  H48  107.19  3.000
 6ZZ  H47  C32  N27  111.84  3.000
 6ZZ  H48  C32  N27  109.25  3.000
 6ZZ  H47  C32  C31  109.21  3.000
 6ZZ  H48  C32  C31  108.86  3.000
 6ZZ  N27  C32  C31  110.40  3.000
 6ZZ  H50  C29  H49  107.14  3.000
 6ZZ  H50  C29  N30  109.35  3.000
 6ZZ  H49  C29  N30  108.37  3.000
 6ZZ  H50  C29  C28  109.19  3.000
 6ZZ  H49  C29  C28  108.85  3.000
 6ZZ  N30  C29  C28  113.73  3.000
 6ZZ  H52  C31  H51  106.97  3.000
 6ZZ  H52  C31  N30  108.36  3.000
 6ZZ  H51  C31  N30  109.35  3.000
 6ZZ  H52  C31  C32  108.97  3.000
 6ZZ  H51  C31  C32  108.97  3.000
 6ZZ  N30  C31  C32  113.98  3.000
 6ZZ  H53  C22  N7   105.97  3.000
 6ZZ  H53  C22  C26  108.85  3.000
 6ZZ  N7   C22  C26  113.12  3.000
 6ZZ  H53  C22  C23  108.38  3.000
 6ZZ  N7   C22  C23  114.35  3.000
 6ZZ  C26  C22  C23  106.02  3.000
 6ZZ  H54  C13  H56  108.05  3.000
 6ZZ  H54  C13  H55  108.64  3.000
 6ZZ  H56  C13  H55  108.14  3.000
 6ZZ  H54  C13  N11  111.51  3.000
 6ZZ  H56  C13  N11  109.17  3.000
 6ZZ  H55  C13  N11  111.21  3.000
 6ZZ  H59  C14  H58  108.22  3.000
 6ZZ  H59  C14  H57  108.46  3.000
 6ZZ  H58  C14  H57  108.78  3.000
 6ZZ  H59  C14  N11  108.84  3.000
 6ZZ  H58  C14  N11  111.49  3.000
 6ZZ  H57  C14  N11  110.96  3.000
 6ZZ  H60  C    C16  120.85  3.000
 6ZZ  H60  C    C18  120.20  3.000
 6ZZ  C16  C    C18  118.94  3.000
 6ZZ  C4   N1   C2   117.73  3.000
 6ZZ  C6   N3   C2   114.56  3.000
 6ZZ  C22  N7   C8   127.08  3.000
 6ZZ  C8   N7   C6   107.60  3.000
 6ZZ  C22  N7   C6   125.21  3.000
 6ZZ  C32  N27  C28  112.15  3.000
 6ZZ  C28  N27  C19  115.82  3.000
 6ZZ  C32  N27  C19  116.85  3.000
 6ZZ  H61  N15  C16  114.88  3.000
 6ZZ  H61  N15  C2   112.32  3.000
 6ZZ  C16  N15  C2   132.76  3.000
 6ZZ  C14  N11  C13  114.87  3.000
 6ZZ  C13  N11  C10  125.33  3.000
 6ZZ  C14  N11  C10  119.15  3.000
 6ZZ  H62  N30  C31  109.22  3.000
 6ZZ  H62  N30  C29  109.28  3.000
 6ZZ  C31  N30  C29  110.32  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
 6ZZ  CONST_01  C5   C4   N1   C2      0.00   0.0  0
 6ZZ  CONST_02  C5   C6   N3   C2      0.00   0.0  0
 6ZZ  CONST_03  N7   C6   N3   C2    180.00   0.0  0
 6ZZ  CONST_04  N3   C2   N1   C4      0.00   0.0  0
 6ZZ  CONST_05  N3   C6   C5   C4      0.00   0.0  0
 6ZZ  CONST_06  N7   C6   C5   C4    180.00   0.0  0
 6ZZ  CONST_07  C8   C9   C5   C4    180.00   0.0  0
 6ZZ  CONST_08  C8   N7   C6   C5      0.00   0.0  0
 6ZZ  CONST_09  N7   C8   C9   C5      0.00   0.0  0
 6ZZ  CONST_10  N1   C2   N3   C6      0.00   0.0  0
 6ZZ  CONST_11  N1   C4   C5   C6      0.00   0.0  0
 6ZZ  CONST_12  C8   C9   C5   C6      0.00   0.0  0
 6ZZ  CONST_13  C9   C8   N7   C6      0.00   0.0  0
 6ZZ  CONST_14  C    C16  N    C20     0.00   0.0  0
 6ZZ  CONST_15  C    C18  C19  C20     0.00   0.0  0
 6ZZ  CONST_16  C18  C19  C20  N       0.00   0.0  0
 6ZZ  CONST_17  C18  C    C16  N       0.00   0.0  0
 6ZZ  CONST_18  N1   C4   C5   C9    180.00   0.0  0
 6ZZ  CONST_19  N3   C6   C5   C9    180.00   0.0  0
 6ZZ  CONST_20  N7   C6   C5   C9      0.00   0.0  0
 6ZZ  CONST_21  C16  N    C20  C19     0.00   0.0  0
 6ZZ  CONST_22  C16  C    C18  C19     0.00   0.0  0
 6ZZ  CONST_23  N3   C6   N7   C8    180.00   0.0  0
 6ZZ  CONST_24  C22  N7   C6   C5    180.00   0.0  0
 6ZZ  CONST_25  N27  C19  C20  N     180.00   0.0  0
 6ZZ  CONST_26  C22  N7   C8   C9    180.00   0.0  0
 6ZZ  CONST_27  N3   C6   N7   C22     0.00   0.0  0
 6ZZ  CONST_28  N27  C19  C18  C     180.00   0.0  0
 6ZZ  CONST_29  N15  C2   N1   C4    180.00   0.0  0
 6ZZ  CONST_30  C10  C8   C9   C5    180.00   0.0  0
 6ZZ  CONST_31  N15  C2   N3   C6    180.00   0.0  0
 6ZZ  CONST_32  C10  C8   N7   C6    180.00   0.0  0
 6ZZ  CONST_33  N15  C16  N    C20   180.00   0.0  0
 6ZZ  CONST_34  N15  C16  C    C18   180.00   0.0  0
 6ZZ  CONST_35  C22  N7   C8   C10     0.00   0.0  0
 6ZZ  CONST_36  H35  C4   N1   C2    180.00   0.0  0
 6ZZ  CONST_37  H34  C9   C5   C4      0.00   0.0  0
 6ZZ  CONST_38  H36  C18  C19  C20   180.00   0.0  0
 6ZZ  CONST_39  H60  C    C16  N     180.00   0.0  0
 6ZZ  CONST_40  H33  C20  C19  C18   180.00   0.0  0
 6ZZ  CONST_41  C14  N11  C10  C8    180.00   0.0  0
 6ZZ  CONST_44  O12  C10  N11  C14     0.00   0.0  0
 6ZZ  Var_01    C32  N27  C19  C20     7.50  30.0  2
 6ZZ  Var_02    C31  C32  N27  C19   168.10  30.0  1
 6ZZ  Var_03    C29  C28  N27  C19  -167.51  30.0  1
 6ZZ  Var_04    C22  C26  C25  C24   -38.94  30.0  1
 6ZZ  Var_05    C22  C23  C24  C25   -26.96  30.0  1
 6ZZ  Var_06    C26  C25  C24  C23    40.94  30.0  1
 6ZZ  Var_07    C31  N30  C29  C28    52.05  30.0  1
 6ZZ  Var_08    C29  N30  C31  C32   -52.16  30.0  1
 6ZZ  Var_09    N30  C31  C32  N27    54.01  30.0  1
 6ZZ  Var_10    N30  C29  C28  N27   -53.85  30.0  1
 6ZZ  Var_11    N    C16  N15  C2      6.31  30.0  1
 6ZZ  Var_12    N1   C2   N15  C16    -0.50  30.0  2
 6ZZ  Var_13    N11  C10  C8   C9    -52.55  30.0  2
 6ZZ  Var_14    H57  C14  N11  C10   -29.24  30.0  3
 6ZZ  Var_15    H55  C13  N11  C10   115.33  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
 6ZZ  chir_01  C22  C26  N7  C23  positiv

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
 6ZZ  plan-1  C20  0.020
 6ZZ  plan-1  N    0.020
 6ZZ  plan-1  C18  0.020
 6ZZ  plan-1  C19  0.020
 6ZZ  plan-1  C16  0.020
 6ZZ  plan-1  C    0.020
 6ZZ  plan-1  N27  0.020
 6ZZ  plan-1  N15  0.020
 6ZZ  plan-1  H36  0.020
 6ZZ  plan-1  H60  0.020
 6ZZ  plan-1  H33  0.020
 6ZZ  plan-2  C8   0.020
 6ZZ  plan-2  C10  0.020
 6ZZ  plan-2  C13  0.020
 6ZZ  plan-2  C14  0.020
 6ZZ  plan-2  N11  0.020
 6ZZ  plan-2  O12  0.020
 6ZZ  plan-3  C2   0.020
 6ZZ  plan-3  C4   0.020
 6ZZ  plan-3  C5   0.020
 6ZZ  plan-3  C6   0.020
 6ZZ  plan-3  C9   0.020
 6ZZ  plan-3  C8   0.020
 6ZZ  plan-3  C10  0.020
 6ZZ  plan-3  C22  0.020
 6ZZ  plan-3  N1   0.020
 6ZZ  plan-3  N3   0.020
 6ZZ  plan-3  N7   0.020
 6ZZ  plan-3  N15  0.020
 6ZZ  plan-3  H35  0.020
 6ZZ  plan-3  H34  0.020

