# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 16:34:36 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCCNC5)c(C)n4)cc12
#
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
 QFQ  QFQ  ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide  ligand  62  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QFQ
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
 QFQ  C1   C  CR5   0   0.251   4.9102   3.4730  13.1894
 QFQ  C2   C  CR5   0   0.048   3.5243   3.3332  12.8607
 QFQ  C3   C  CR15  0  -0.020   3.1790   2.0918  13.3238
 QFQ  N6   N  NR5   0  -0.372  -2.9184  -1.5125  14.2841
 QFQ  C7   C  CR6   0   0.599   3.4762  -1.5207  15.3167
 QFQ  C8   C  CR6   0   0.374   1.0358  -2.0628  15.2067
 QFQ  C9   C  CR16  0  -0.340   0.0857  -2.7415  16.0154
 QFQ  C10  C  CR16  0  -0.290  -1.2650  -2.6432  15.8012
 QFQ  C11  C  CR56  0   0.438  -1.6786  -1.8252  14.7464
 QFQ  C12  C  CR56  0  -0.052  -0.7602  -1.1500  13.9312
 QFQ  C13  C  CR16  0  -0.415   0.6179  -1.2719  14.1541
 QFQ  C14  C  CR5   0   0.086  -1.5840  -0.4615  12.9991
 QFQ  C16  C  C     0   0.520  -1.1524   0.4075  11.8878
 QFQ  C19  C  CH2   0  -0.484   1.0085   5.0479  10.7437
 QFQ  C20  C  CH2   0  -0.439   0.8140   6.4210  11.3823
 QFQ  C21  C  CH2   0  -0.310  -0.1299   6.3192  12.5776
 QFQ  C22  C  CH2   0  -0.326   0.4301   4.0071  12.9310
 QFQ  O    O  O     0  -0.489   0.0405   0.5914  11.6643
 QFQ  N7   N  NH1   0  -0.638  -2.1311   0.9586  11.1592
 QFQ  C17  C  CH3   0  -0.525  -1.8660   1.8090  10.0247
 QFQ  N5   N  N     0  -0.259  -2.8562  -0.7048  13.2418
 QFQ  N4   N  NH1   0  -0.768   2.3744  -2.2883  15.5288
 QFQ  N2   N  N     0  -0.473   4.6066  -2.0295  15.8158
 QFQ  C6   C  CR16  0  -0.021   5.6936  -1.2929  15.6457
 QFQ  C5   C  CR16  0  -0.424   5.7018  -0.0686  15.0071
 QFQ  N3   N  N     0  -0.510   3.3610  -0.3647  14.6737
 QFQ  C4   C  CR6   0   0.587   4.4620   0.3550  14.5326
 QFQ  N    N  NR5   0  -0.406   4.3185   1.5667  13.8865
 QFQ  N1   N  N     0  -0.282   5.3582   2.4034  13.7937
 QFQ  C    C  CH3   0  -0.744   5.7680   4.6532  12.9096
 QFQ  N8   N  NH1   0  -0.690   2.7708   4.3047  12.2440
 QFQ  C18  C  CH1   0  -0.101   1.4317   3.9977  11.7692
 QFQ  N9   N  NH1   0  -0.571   0.2567   5.3077  13.5494
 QFQ  H1   H  HCR5  0   0.299   2.2526   1.5447  13.3029
 QFQ  H2   H  HCR6  0   0.275   0.4434  -3.3575  16.8318
 QFQ  H3   H  HCR6  0   0.280  -1.9664  -3.1743  16.4308
 QFQ  H4   H  HCR6  0   0.277   1.3224  -0.7669  13.5166
 QFQ  H5   H  HCH3  0   0.275  -4.9793  -1.4579  14.2882
 QFQ  H6   H  HCH3  0   0.260  -4.2915  -3.0626  14.5964
 QFQ  H7   H  HCH3  0   0.261  -4.2507  -1.8194  15.8604
 QFQ  H8   H  HCH2  0   0.242   0.0647   4.7206  10.2972
 QFQ  H9   H  HCH2  0   0.240   1.7349   5.0938   9.9270
 QFQ  H10  H  HCH2  0   0.218   1.7745   6.8337  11.7053
 QFQ  H11  H  HCH2  0   0.227   0.4109   7.1209  10.6461
 QFQ  H12  H  HCH2  0   0.231  -0.2093   7.2823  13.0865
 QFQ  H13  H  HCH2  0   0.211  -1.1348   6.0703  12.2182
 QFQ  H14  H  HCH2  0   0.227  -0.5391   3.6741  12.5435
 QFQ  H15  H  HCH2  0   0.237   0.7148   3.2878  13.7022
 QFQ  H16  H  HNH1  0   0.406  -3.0869   0.7552  11.4023
 QFQ  H17  H  HCH3  0   0.252  -2.8153   2.0949   9.5811
 QFQ  H18  H  HCH3  0   0.247  -1.3372   2.7184  10.3154
 QFQ  H19  H  HCH3  0   0.239  -1.2726   1.2976   9.2662
 QFQ  H20  H  HNH1  0   0.408   2.5607  -3.0956  16.1044
 QFQ  H21  H  HCR6  0   0.275   6.6168  -1.6995  16.0438
 QFQ  H22  H  HCR6  0   0.282   6.6041   0.5080  14.8881
 QFQ  H23  H  HCH3  0   0.259   6.7769   4.4992  13.2871
 QFQ  H24  H  HCH3  0   0.252   5.8340   4.8509  11.8375
 QFQ  H25  H  HCH3  0   0.253   5.3600   5.5516  13.3762
 QFQ  H26  H  HNH1  0   0.380   3.3070   4.8721  11.6036
 QFQ  H27  H  HCH1  0   0.229   1.4069   3.0062  11.2946
 QFQ  H28  H  HNH1  0   0.337   1.1338   5.5814  13.9783
 QFQ  C15  C  CH3   0  -0.529  -4.1801  -1.9958  14.7882

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
 QFQ  C17  N7   single    1.442  0.020  1.442
 QFQ  C19  C20  single    1.527  0.020  1.527
 QFQ  C19  C18  single    1.528  0.020  1.528
 QFQ  C20  C21  single    1.527  0.020  1.527
 QFQ  N7   C16  single    1.339  0.020  1.339
 QFQ  N8   C18  single    1.454  0.020  1.454
 QFQ  N8   C2   single    1.376  0.020  1.376
 QFQ  C18  C22  single    1.534  0.020  1.534
 QFQ  C    C1   single    1.486  0.020  1.486
 QFQ  C16  O    double    1.228  0.020  1.228
 QFQ  C16  C14  single    1.475  0.020  1.475
 QFQ  C21  N9   single    1.455  0.020  1.455
 QFQ  C2   C1   aromatic  1.431  0.020  1.431
 QFQ  C2   C3   aromatic  1.369  0.020  1.369
 QFQ  C1   N1   aromatic  1.308  0.020  1.308
 QFQ  N5   C14  aromatic  1.318  0.020  1.318
 QFQ  N5   N6   aromatic  1.320  0.020  1.320
 QFQ  C14  C12  aromatic  1.422  0.020  1.422
 QFQ  C3   N    aromatic  1.375  0.020  1.375
 QFQ  C22  N9   single    1.450  0.020  1.450
 QFQ  N1   N    aromatic  1.338  0.020  1.338
 QFQ  N    C4   single    1.381  0.020  1.381
 QFQ  N6   C15  single    1.442  0.020  1.442
 QFQ  N6   C11  aromatic  1.360  0.020  1.360
 QFQ  C12  C13  aromatic  1.401  0.020  1.401
 QFQ  C12  C11  aromatic  1.401  0.020  1.401
 QFQ  C13  C8   aromatic  1.381  0.020  1.381
 QFQ  C11  C10  aromatic  1.398  0.020  1.398
 QFQ  C4   N3   aromatic  1.323  0.020  1.323
 QFQ  C4   C5   aromatic  1.393  0.020  1.393
 QFQ  N3   C7   aromatic  1.328  0.020  1.328
 QFQ  C5   C6   aromatic  1.381  0.020  1.381
 QFQ  C10  C9   aromatic  1.371  0.020  1.371
 QFQ  C8   C9   aromatic  1.420  0.020  1.420
 QFQ  C8   N4   single    1.395  0.020  1.395
 QFQ  C7   N4   single    1.359  0.020  1.359
 QFQ  C7   N2   aromatic  1.336  0.020  1.336
 QFQ  C6   N2   aromatic  1.324  0.020  1.324
 QFQ  C3   H1   single    0.930  0.020  1.080
 QFQ  C9   H2   single    0.930  0.020  1.080
 QFQ  C10  H3   single    0.930  0.020  1.080
 QFQ  C13  H4   single    0.930  0.020  1.080
 QFQ  C15  H5   single    0.970  0.020  1.090
 QFQ  C15  H6   single    0.970  0.020  1.090
 QFQ  C15  H7   single    0.970  0.020  1.090
 QFQ  C19  H8   single    0.970  0.020  1.090
 QFQ  C19  H9   single    0.970  0.020  1.090
 QFQ  C20  H10  single    0.970  0.020  1.090
 QFQ  C20  H11  single    0.970  0.020  1.090
 QFQ  C21  H12  single    0.970  0.020  1.090
 QFQ  C21  H13  single    0.970  0.020  1.090
 QFQ  C22  H14  single    0.970  0.020  1.090
 QFQ  C22  H15  single    0.970  0.020  1.090
 QFQ  N7   H16  single    0.860  0.020  1.020
 QFQ  C17  H17  single    0.970  0.020  1.090
 QFQ  C17  H18  single    0.970  0.020  1.090
 QFQ  C17  H19  single    0.970  0.020  1.090
 QFQ  N4   H20  single    0.860  0.020  1.020
 QFQ  C6   H21  single    0.930  0.020  1.080
 QFQ  C5   H22  single    0.930  0.020  1.080
 QFQ  C    H23  single    0.970  0.020  1.090
 QFQ  C    H24  single    0.970  0.020  1.090
 QFQ  C    H25  single    0.970  0.020  1.090
 QFQ  N8   H26  single    0.890  0.020  1.040
 QFQ  C18  H27  single    0.970  0.020  1.090
 QFQ  N9   H28  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
 QFQ  C    C1   N1   122.62  3.000
 QFQ  N1   C1   C2   110.97  3.000
 QFQ  C    C1   C2   126.41  3.000
 QFQ  N8   C2   C3   130.83  3.000
 QFQ  C3   C2   C1   104.78  3.000
 QFQ  N8   C2   C1   124.36  3.000
 QFQ  H1   C3   N    121.81  3.000
 QFQ  H1   C3   C2   132.19  3.000
 QFQ  N    C3   C2   106.00  3.000
 QFQ  N5   N6   C15  121.49  3.000
 QFQ  C15  N6   C11  127.00  3.000
 QFQ  N5   N6   C11  111.48  3.000
 QFQ  N3   C7   N2   125.85  3.000
 QFQ  N2   C7   N4   114.35  3.000
 QFQ  N3   C7   N4   119.79  3.000
 QFQ  N4   C8   C13  123.97  3.000
 QFQ  N4   C8   C9   115.66  3.000
 QFQ  C13  C8   C9   120.34  3.000
 QFQ  H2   C9   C10  118.93  3.000
 QFQ  H2   C9   C8   118.68  3.000
 QFQ  C10  C9   C8   122.39  3.000
 QFQ  H3   C10  C11  122.32  3.000
 QFQ  H3   C10  C9   120.84  3.000
 QFQ  C11  C10  C9   116.84  3.000
 QFQ  C12  C11  C10  121.81  3.000
 QFQ  C10  C11  N6   131.39  3.000
 QFQ  C12  C11  N6   106.80  3.000
 QFQ  C14  C12  C13  135.74  3.000
 QFQ  C13  C12  C11  120.67  3.000
 QFQ  C14  C12  C11  103.58  3.000
 QFQ  H4   C13  C12  120.59  3.000
 QFQ  H4   C13  C8   121.48  3.000
 QFQ  C12  C13  C8   117.94  3.000
 QFQ  N5   C14  C16  122.00  3.000
 QFQ  N5   C14  C12  110.44  3.000
 QFQ  C16  C14  C12  127.56  3.000
 QFQ  N7   C16  O    123.34  3.000
 QFQ  O    C16  C14  120.64  3.000
 QFQ  N7   C16  C14  116.01  3.000
 QFQ  H9   C19  H8   106.30  3.000
 QFQ  H9   C19  C18  110.24  3.000
 QFQ  H8   C19  C18  107.89  3.000
 QFQ  H9   C19  C20  111.05  3.000
 QFQ  H8   C19  C20  109.26  3.000
 QFQ  C18  C19  C20  111.89  3.000
 QFQ  H11  C20  H10  106.33  3.000
 QFQ  H11  C20  C21  110.00  3.000
 QFQ  H10  C20  C21  109.68  3.000
 QFQ  H11  C20  C19  109.95  3.000
 QFQ  H10  C20  C19  110.55  3.000
 QFQ  C21  C20  C19  110.27  3.000
 QFQ  H13  C21  H12  106.65  3.000
 QFQ  H13  C21  N9   107.75  3.000
 QFQ  H12  C21  N9   108.74  3.000
 QFQ  H13  C21  C20  108.98  3.000
 QFQ  H12  C21  C20  110.55  3.000
 QFQ  N9   C21  C20  113.89  3.000
 QFQ  H15  C22  H14  106.27  3.000
 QFQ  H15  C22  N9   108.70  3.000
 QFQ  H14  C22  N9   108.52  3.000
 QFQ  H15  C22  C18  111.13  3.000
 QFQ  H14  C22  C18  107.93  3.000
 QFQ  N9   C22  C18  113.98  3.000
 QFQ  H16  N7   C17  118.91  3.000
 QFQ  H16  N7   C16  118.64  3.000
 QFQ  C17  N7   C16  122.44  3.000
 QFQ  H19  C17  H18  108.21  3.000
 QFQ  H19  C17  H17  108.36  3.000
 QFQ  H18  C17  H17  108.24  3.000
 QFQ  H19  C17  N7   111.76  3.000
 QFQ  H18  C17  N7   111.76  3.000
 QFQ  H17  C17  N7   108.41  3.000
 QFQ  C14  N5   N6   107.69  3.000
 QFQ  H20  N4   C8   115.99  3.000
 QFQ  H20  N4   C7   113.03  3.000
 QFQ  C8   N4   C7   130.57  3.000
 QFQ  C6   N2   C7   115.77  3.000
 QFQ  H21  C6   C5   119.81  3.000
 QFQ  H21  C6   N2   116.31  3.000
 QFQ  C5   C6   N2   123.89  3.000
 QFQ  H22  C5   C4   123.01  3.000
 QFQ  H22  C5   C6   122.05  3.000
 QFQ  C4   C5   C6   114.94  3.000
 QFQ  C4   N3   C7   116.94  3.000
 QFQ  N    C4   N3   116.15  3.000
 QFQ  N3   C4   C5   122.60  3.000
 QFQ  N    C4   C5   121.25  3.000
 QFQ  N1   N    C4   120.03  3.000
 QFQ  C4   N    C3   127.79  3.000
 QFQ  N1   N    C3   112.14  3.000
 QFQ  N    N1   C1   106.10  3.000
 QFQ  H25  C    H24  107.06  3.000
 QFQ  H25  C    H23  108.35  3.000
 QFQ  H24  C    H23  108.06  3.000
 QFQ  H25  C    C1   110.95  3.000
 QFQ  H24  C    C1   111.32  3.000
 QFQ  H23  C    C1   110.95  3.000
 QFQ  H26  N8   C18  113.63  3.000
 QFQ  H26  N8   C2   112.97  3.000
 QFQ  C18  N8   C2   120.13  3.000
 QFQ  H27  C18  N8   110.62  3.000
 QFQ  H27  C18  C22  108.53  3.000
 QFQ  N8   C18  C22  110.66  3.000
 QFQ  H27  C18  C19  108.90  3.000
 QFQ  C22  C18  C19  108.87  3.000
 QFQ  N8   C18  C19  109.23  3.000
 QFQ  H28  N9   C22  108.60  3.000
 QFQ  H28  N9   C21  108.94  3.000
 QFQ  C22  N9   C21  111.74  3.000
 QFQ  H7   C15  H6   108.99  3.000
 QFQ  H7   C15  H5   109.00  3.000
 QFQ  H6   C15  H5   109.20  3.000
 QFQ  H7   C15  N6   110.28  3.000
 QFQ  H6   C15  N6   110.85  3.000
 QFQ  H5   C15  N6   108.49  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
 QFQ  CONST_01  N    C3   C2   C1      0.00   0.0  0
 QFQ  CONST_02  C3   N    N1   C1      0.00   0.0  0
 QFQ  CONST_03  C4   N    N1   C1    180.00   0.0  0
 QFQ  CONST_04  N    N1   C1   C2      0.00   0.0  0
 QFQ  CONST_05  N1   N    C3   C2      0.00   0.0  0
 QFQ  CONST_06  C4   N    C3   C2    180.00   0.0  0
 QFQ  CONST_07  N1   C1   C2   C3      0.00   0.0  0
 QFQ  CONST_08  N3   C4   N    C3      0.00   0.0  0
 QFQ  CONST_09  C5   C4   N    C3    180.00   0.0  0
 QFQ  CONST_10  C12  C14  N5   N6      0.00   0.0  0
 QFQ  CONST_11  C14  C12  C11  N6      0.00   0.0  0
 QFQ  CONST_12  C13  C12  C11  N6    180.00   0.0  0
 QFQ  CONST_13  C9   C10  C11  N6    180.00   0.0  0
 QFQ  CONST_14  N    C4   N3   C7    180.00   0.0  0
 QFQ  CONST_15  C5   C4   N3   C7      0.00   0.0  0
 QFQ  CONST_16  C5   C6   N2   C7      0.00   0.0  0
 QFQ  CONST_17  C14  C12  C13  C8    180.00   0.0  0
 QFQ  CONST_18  C11  C12  C13  C8      0.00   0.0  0
 QFQ  CONST_19  C11  C10  C9   C8      0.00   0.0  0
 QFQ  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 QFQ  CONST_21  C12  C13  C8   C9      0.00   0.0  0
 QFQ  CONST_22  N5   N6   C11  C10   180.00   0.0  0
 QFQ  CONST_23  C14  C12  C11  C10   180.00   0.0  0
 QFQ  CONST_24  C13  C12  C11  C10     0.00   0.0  0
 QFQ  CONST_25  C13  C8   C9   C10     0.00   0.0  0
 QFQ  CONST_26  C14  N5   N6   C11     0.00   0.0  0
 QFQ  CONST_27  N5   C14  C12  C11     0.00   0.0  0
 QFQ  CONST_28  N5   N6   C11  C12     0.00   0.0  0
 QFQ  CONST_29  N5   C14  C12  C13   180.00   0.0  0
 QFQ  CONST_30  C4   N3   C7   N2      0.00   0.0  0
 QFQ  CONST_31  C4   C5   C6   N2      0.00   0.0  0
 QFQ  CONST_32  N    C4   C5   C6    180.00   0.0  0
 QFQ  CONST_33  N3   C4   C5   C6      0.00   0.0  0
 QFQ  CONST_34  N3   C7   N2   C6      0.00   0.0  0
 QFQ  CONST_35  N1   N    C4   C5      0.00   0.0  0
 QFQ  CONST_36  N1   N    C4   N3    180.00   0.0  0
 QFQ  CONST_37  C    C1   C2   C3    180.00   0.0  0
 QFQ  CONST_38  C16  C14  N5   N6    180.00   0.0  0
 QFQ  CONST_39  C15  N6   C11  C10     0.00   0.0  0
 QFQ  CONST_40  N4   C8   C9   C10   180.00   0.0  0
 QFQ  CONST_41  C16  C14  C12  C11   180.00   0.0  0
 QFQ  CONST_42  N4   C8   C13  C12   180.00   0.0  0
 QFQ  CONST_43  C15  N6   C11  C12   180.00   0.0  0
 QFQ  CONST_44  C16  C14  C12  C13     0.00   0.0  0
 QFQ  CONST_45  C15  N6   N5   C14   180.00   0.0  0
 QFQ  CONST_46  C4   N3   C7   N4    180.00   0.0  0
 QFQ  CONST_47  C6   N2   C7   N4    180.00   0.0  0
 QFQ  CONST_48  N8   C2   C3   N     180.00   0.0  0
 QFQ  CONST_49  C    C1   N1   N     180.00   0.0  0
 QFQ  CONST_50  N8   C2   C1   N1    180.00   0.0  0
 QFQ  CONST_51  C18  N8   C2   C1    180.00   0.0  0
 QFQ  CONST_52  C18  N8   C2   C3      0.00   0.0  0
 QFQ  CONST_53  H1   C3   C2   C1    180.00   0.0  0
 QFQ  CONST_54  H3   C10  C11  N6      0.00   0.0  0
 QFQ  CONST_55  H21  C6   N2   C7    180.00   0.0  0
 QFQ  CONST_56  H4   C13  C8   C9    180.00   0.0  0
 QFQ  CONST_57  H2   C9   C10  C11   180.00   0.0  0
 QFQ  CONST_58  H22  C5   C6   N2    180.00   0.0  0
 QFQ  CONST_60  C17  N7   C16  C14   180.00   0.0  0
 QFQ  CONST_61  H16  N7   C16  C14     0.00   0.0  0
 QFQ  CONST_62  C17  N7   C16  O       0.00   0.0  0
 QFQ  Var_01    N9   C21  C20  C19    52.68  30.0  1
 QFQ  Var_02    C22  N9   C21  C20   -54.10  30.0  1
 QFQ  Var_03    C18  C19  C20  C21   -52.55  30.0  1
 QFQ  Var_04    C18  C22  N9   C21    55.67  30.0  1
 QFQ  Var_05    C13  C8   N4   C7     27.20  30.0  2
 QFQ  Var_06    N3   C7   N4   C8     -2.03  30.0  1
 QFQ  Var_07    N7   C16  C14  C12  -179.08  30.0  1
 QFQ  Var_08    H23  C    C1   C2    178.74  30.0  2
 QFQ  Var_09    H5   C15  N6   C11   172.67  30.0  2
 QFQ  Var_10    H17  C17  N7   C16   177.72  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
 QFQ  chir_01  C18  C19  N8  C22  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
 QFQ  plan-1  C1   0.020
 QFQ  plan-1  C2   0.020
 QFQ  plan-1  C3   0.020
 QFQ  plan-1  C4   0.020
 QFQ  plan-1  N    0.020
 QFQ  plan-1  N1   0.020
 QFQ  plan-1  C    0.020
 QFQ  plan-1  N8   0.020
 QFQ  plan-1  H1   0.020
 QFQ  plan-2  C7   0.020
 QFQ  plan-2  N4   0.020
 QFQ  plan-2  N2   0.020
 QFQ  plan-2  C6   0.020
 QFQ  plan-2  C5   0.020
 QFQ  plan-2  N3   0.020
 QFQ  plan-2  C4   0.020
 QFQ  plan-2  N    0.020
 QFQ  plan-2  H21  0.020
 QFQ  plan-2  H22  0.020
 QFQ  plan-3  N6   0.020
 QFQ  plan-3  C8   0.020
 QFQ  plan-3  C9   0.020
 QFQ  plan-3  C10  0.020
 QFQ  plan-3  C11  0.020
 QFQ  plan-3  C12  0.020
 QFQ  plan-3  C13  0.020
 QFQ  plan-3  C14  0.020
 QFQ  plan-3  C16  0.020
 QFQ  plan-3  N5   0.020
 QFQ  plan-3  N4   0.020
 QFQ  plan-3  H2   0.020
 QFQ  plan-3  H3   0.020
 QFQ  plan-3  H4   0.020
 QFQ  plan-3  C15  0.020
 QFQ  plan-4  C2   0.020
 QFQ  plan-4  N8   0.020
 QFQ  plan-4  C18  0.020
 QFQ  plan-4  H26  0.020
 QFQ  plan-5  C14  0.020
 QFQ  plan-5  C16  0.020
 QFQ  plan-5  O    0.020
 QFQ  plan-5  N7   0.020
 QFQ  plan-5  C17  0.020
 QFQ  plan-5  H16  0.020

