# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:35:10 2021
#   Inital geometry file: a 199 line input string
#   Ligand name: 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
#
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
 R6K  R6K  2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide  ligand  84  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6K
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
 R6K  C1   C  CH2   0  -0.282   -9.5443  22.2995   7.8349
 R6K  C2   C  CH2   0  -0.285  -10.0454  23.3343   6.8463
 R6K  C3   C  CH2   0  -0.316   -9.3830  24.9949   5.2515
 R6K  N6   N  NR5   0  -0.265    4.9678  26.6108  -8.3858
 R6K  C7   C  CR6   0   0.080   -6.1650  26.6578   2.8827
 R6K  C8   C  CR16  0  -0.300   -7.2297  27.4499   3.3113
 R6K  C9   C  CR16  0  -0.297   -8.2506  26.9153   4.0831
 R6K  C10  C  CR6   0   0.084   -5.0637  27.2331   2.0853
 R6K  C11  C  CR16  0  -0.303   -4.4074  26.4800   1.1071
 R6K  C12  C  CR16  0  -0.271   -3.3761  27.0220   0.3600
 R6K  C13  C  CR6   0   0.066   -2.9648  28.3383   0.5604
 R6K  C14  C  CH2   0  -0.212   -1.8583  28.9247  -0.2656
 R6K  C15  C  CH1   0   0.050    0.3568  28.4805  -0.9678
 R6K  C16  C  CH2   0  -0.476    1.6234  27.7922  -0.4747
 R6K  C19  C  CH1   0  -0.133    0.1437  27.8521  -2.3590
 R6K  C21  C  CR6   0  -0.164    1.8493  29.9937  -4.9645
 R6K  C22  C  CR16  0  -0.274    2.5619  29.0526  -5.6887
 R6K  C24  C  CR16  0  -0.120    3.6635  30.7955  -6.8246
 R6K  C27  C  CR15  0  -0.108    5.3934  28.6677  -8.2345
 R6K  C30  C  CR16  0  -0.297   -3.6092  29.0883   1.5362
 R6K  C31  C  CR16  0  -0.300   -4.6432  28.5471   2.2866
 R6K  C32  C  CH2   0  -0.282   -8.1429  24.6892   7.2962
 R6K  C33  C  CH2   0  -0.281   -7.6418  23.6523   8.2823
 R6K  O1   O  O     0  -0.502   -0.1542  30.2691  -3.7125
 R6K  C25  C  CR6   0   0.435    2.0902  31.3623  -5.2501
 R6K  N4   N  NH2   0  -0.832    1.4695  32.3679  -4.5926
 R6K  N3   N  N     0  -0.447    2.9975  31.7223  -6.1604
 R6K  C23  C  CR6   0   0.013    3.4984  29.4244  -6.6504
 R6K  C26  C  CR5   0  -0.128    4.2527  28.4527  -7.4339
 R6K  C29  C  CR15  0  -0.003    4.0194  27.0965  -7.5685
 R6K  N5   N  N     0  -0.278    5.8097  27.5498  -8.7989
 R6K  N2   N  NH1   0  -0.649    1.0648  28.4176  -3.3259
 R6K  C18  C  CH2   0  -0.471    0.4639  26.3761  -2.1170
 R6K  C17  C  CH2   0  -0.457    1.5680  26.3588  -1.0391
 R6K  O    O  O2    0  -0.494   -0.7040  28.1306  -0.1052
 R6K  C6   C  CR16  0  -0.302   -6.1703  25.3078   3.2436
 R6K  C5   C  CR16  0  -0.266   -7.1956  24.7749   4.0073
 R6K  C4   C  CR6   0   0.070   -8.2519  25.5723   4.4415
 R6K  N1   N  NT    0  -0.419   -8.9348  24.0573   6.2576
 R6K  N    N  NT    0  -0.411   -8.7482  22.9256   8.8706
 R6K  C    C  CH3   0  -0.518   -8.2986  21.9682   9.8537
 R6K  H1   H  HCH2  0   0.235  -10.4011  21.8003   8.2941
 R6K  H2   H  HCH2  0   0.188   -8.9721  21.5275   7.2905
 R6K  H3   H  HCH2  0   0.190  -10.7482  24.0137   7.3588
 R6K  H4   H  HCH2  0   0.237  -10.6056  22.8318   6.0540
 R6K  H5   H  HCH2  0   0.211   -9.9757  25.8195   5.6837
 R6K  H6   H  HCH2  0   0.253  -10.0593  24.4593   4.5764
 R6K  H7   H  HCR6  0   0.251   -7.2728  28.4961   3.0349
 R6K  H8   H  HCR6  0   0.249   -9.0599  27.5572   4.4111
 R6K  H9   H  HCR6  0   0.253   -4.7192  25.4617   0.9110
 R6K  H10  H  HCR6  0   0.252   -2.8964  26.4133  -0.3972
 R6K  H11  H  HCH2  0   0.226   -1.6639  29.9605   0.0425
 R6K  H12  H  HCH2  0   0.221   -2.1707  28.9646  -1.3170
 R6K  H13  H  HCH1  0   0.234    0.4658  29.5715  -1.0191
 R6K  H14  H  HCH2  0   0.242    2.4908  28.3274  -0.8662
 R6K  H15  H  HCH2  0   0.249    1.7002  27.8257   0.6127
 R6K  H16  H  HCH1  0   0.267   -0.8714  27.9958  -2.7325
 R6K  H17  H  HCR6  0   0.258    2.3750  27.9989  -5.5179
 R6K  H18  H  HCR6  0   0.258    4.3705  31.1684  -7.5594
 R6K  H19  H  HCR5  0   0.258    5.9234  29.5922  -8.4099
 R6K  H20  H  HCR6  0   0.255   -3.2966  30.1088   1.7231
 R6K  H21  H  HCR6  0   0.253   -5.1074  29.1542   3.0537
 R6K  H22  H  HCH2  0   0.240   -7.2842  25.1913   6.8464
 R6K  H23  H  HCH2  0   0.193   -8.7242  25.4564   7.8364
 R6K  H24  H  HCH2  0   0.187   -6.9378  22.9756   7.7660
 R6K  H25  H  HCH2  0   0.234   -7.0807  24.1531   9.0750
 R6K  H26  H  HNH2  0   0.386    1.5737  33.2900  -4.9817
 R6K  H27  H  HNH2  0   0.401    0.5992  32.1676  -4.1293
 R6K  H28  H  HCR5  0   0.290    3.2560  26.4587  -7.1522
 R6K  H29  H  HCH3  0   0.261    5.0900  25.1808  -9.9013
 R6K  H30  H  HCH3  0   0.261    6.0913  24.8516  -8.4740
 R6K  H31  H  HCH3  0   0.259    4.3360  24.6413  -8.3945
 R6K  H32  H  HNH1  0   0.409    1.9482  27.9536  -3.4631
 R6K  H33  H  HCH2  0   0.256   -0.4356  25.8793  -1.7530
 R6K  H34  H  HCH2  0   0.249    0.7526  25.8660  -3.0374
 R6K  H35  H  HCH2  0   0.241    1.3388  25.6307  -0.2616
 R6K  H36  H  HCH2  0   0.237    2.5320  26.0694  -1.4586
 R6K  H37  H  HCR6  0   0.250   -5.3516  24.6653   2.9430
 R6K  H38  H  HCR6  0   0.245   -7.1653  23.7299   4.2891
 R6K  H41  H  HCH3  0   0.232   -7.7311  22.4748  10.6359
 R6K  H42  H  HCH3  0   0.232   -9.1554  21.4810  10.3222
 R6K  H43  H  HCH3  0   0.190   -7.6543  21.1803   9.4316
 R6K  C20  C  C     0   0.561    0.8378  29.5845  -3.9513
 R6K  C28  C  CH3   0  -0.506    5.1353  25.2436  -8.8160

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
 R6K  C28  N6   single    1.443  0.020  1.443
 R6K  N5   N6   aromatic  1.327  0.020  1.327
 R6K  N5   C27  aromatic  1.320  0.020  1.320
 R6K  N6   C29  aromatic  1.343  0.020  1.343
 R6K  C27  C26  aromatic  1.410  0.020  1.410
 R6K  C29  C26  aromatic  1.383  0.020  1.383
 R6K  C26  C23  single    1.459  0.020  1.459
 R6K  C24  C23  aromatic  1.392  0.020  1.392
 R6K  C24  N3   aromatic  1.320  0.020  1.320
 R6K  C23  C22  aromatic  1.393  0.020  1.393
 R6K  N3   C25  aromatic  1.335  0.020  1.335
 R6K  C22  C21  aromatic  1.385  0.020  1.385
 R6K  C25  C21  aromatic  1.419  0.020  1.419
 R6K  C25  N4   single    1.352  0.020  1.352
 R6K  C21  C20  single    1.489  0.020  1.489
 R6K  C20  O1   double    1.229  0.020  1.229
 R6K  C20  N2   single    1.343  0.020  1.343
 R6K  N2   C19  single    1.450  0.020  1.450
 R6K  C19  C18  single    1.530  0.020  1.530
 R6K  C19  C15  single    1.541  0.020  1.541
 R6K  C18  C17  single    1.543  0.020  1.543
 R6K  C15  C16  single    1.524  0.020  1.524
 R6K  C15  O    single    1.411  0.020  1.411
 R6K  C17  C16  single    1.542  0.020  1.542
 R6K  C14  O    single    1.410  0.020  1.410
 R6K  C14  C13  single    1.500  0.020  1.500
 R6K  C12  C13  aromatic  1.394  0.020  1.394
 R6K  C12  C11  aromatic  1.384  0.020  1.384
 R6K  C13  C30  aromatic  1.389  0.020  1.389
 R6K  C11  C10  aromatic  1.398  0.020  1.398
 R6K  C30  C31  aromatic  1.388  0.020  1.388
 R6K  C10  C31  aromatic  1.394  0.020  1.394
 R6K  C10  C7   single    1.476  0.020  1.476
 R6K  C7   C6   aromatic  1.397  0.020  1.397
 R6K  C7   C8   aromatic  1.395  0.020  1.395
 R6K  C6   C5   aromatic  1.385  0.020  1.385
 R6K  C8   C9   aromatic  1.387  0.020  1.387
 R6K  C5   C4   aromatic  1.393  0.020  1.393
 R6K  C9   C4   aromatic  1.390  0.020  1.390
 R6K  C4   C3   single    1.506  0.020  1.506
 R6K  C3   N1   single    1.446  0.020  1.446
 R6K  N1   C2   single    1.450  0.020  1.450
 R6K  N1   C32  single    1.451  0.020  1.451
 R6K  C2   C1   single    1.516  0.020  1.516
 R6K  C32  C33  single    1.516  0.020  1.516
 R6K  C1   N    single    1.449  0.020  1.449
 R6K  C33  N    single    1.448  0.020  1.448
 R6K  N    C    single    1.444  0.020  1.444
 R6K  C1   H1   single    0.970  0.020  1.090
 R6K  C1   H2   single    0.970  0.020  1.090
 R6K  C2   H3   single    0.970  0.020  1.090
 R6K  C2   H4   single    0.970  0.020  1.090
 R6K  C3   H5   single    0.970  0.020  1.090
 R6K  C3   H6   single    0.970  0.020  1.090
 R6K  C8   H7   single    0.930  0.020  1.080
 R6K  C9   H8   single    0.930  0.020  1.080
 R6K  C11  H9   single    0.930  0.020  1.080
 R6K  C12  H10  single    0.930  0.020  1.080
 R6K  C14  H11  single    0.970  0.020  1.090
 R6K  C14  H12  single    0.970  0.020  1.090
 R6K  C15  H13  single    0.970  0.020  1.090
 R6K  C16  H14  single    0.970  0.020  1.090
 R6K  C16  H15  single    0.970  0.020  1.090
 R6K  C19  H16  single    0.970  0.020  1.090
 R6K  C22  H17  single    0.930  0.020  1.080
 R6K  C24  H18  single    0.930  0.020  1.080
 R6K  C27  H19  single    0.930  0.020  1.080
 R6K  C30  H20  single    0.930  0.020  1.080
 R6K  C31  H21  single    0.930  0.020  1.080
 R6K  C32  H22  single    0.970  0.020  1.090
 R6K  C32  H23  single    0.970  0.020  1.090
 R6K  C33  H24  single    0.970  0.020  1.090
 R6K  C33  H25  single    0.970  0.020  1.090
 R6K  N4   H26  single    0.890  0.020  1.040
 R6K  N4   H27  single    0.890  0.020  1.040
 R6K  C29  H28  single    0.930  0.020  1.080
 R6K  C28  H29  single    0.970  0.020  1.090
 R6K  C28  H30  single    0.970  0.020  1.090
 R6K  C28  H31  single    0.970  0.020  1.090
 R6K  N2   H32  single    0.860  0.020  1.020
 R6K  C18  H33  single    0.970  0.020  1.090
 R6K  C18  H34  single    0.970  0.020  1.090
 R6K  C17  H35  single    0.970  0.020  1.090
 R6K  C17  H36  single    0.970  0.020  1.090
 R6K  C6   H37  single    0.930  0.020  1.080
 R6K  C5   H38  single    0.930  0.020  1.080
 R6K  C    H41  single    0.970  0.020  1.090
 R6K  C    H42  single    0.970  0.020  1.090
 R6K  C    H43  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
 R6K  H2   C1   H1   107.09  3.000
 R6K  H2   C1   N    111.70  3.000
 R6K  H1   C1   N    109.14  3.000
 R6K  H2   C1   C2   109.08  3.000
 R6K  H1   C1   C2   109.07  3.000
 R6K  N    C1   C2   110.66  3.000
 R6K  H4   C2   H3   107.06  3.000
 R6K  H4   C2   N1   109.12  3.000
 R6K  H3   C2   N1   111.67  3.000
 R6K  H4   C2   C1   109.17  3.000
 R6K  H3   C2   C1   109.13  3.000
 R6K  N1   C2   C1   110.60  3.000
 R6K  H6   C3   H5   105.97  3.000
 R6K  H6   C3   N1   107.64  3.000
 R6K  H5   C3   N1   112.23  3.000
 R6K  H6   C3   C4   108.64  3.000
 R6K  H5   C3   C4   109.11  3.000
 R6K  N1   C3   C4   112.94  3.000
 R6K  N5   N6   C28  120.26  3.000
 R6K  N5   N6   C29  112.43  3.000
 R6K  C28  N6   C29  127.31  3.000
 R6K  C6   C7   C10  121.25  3.000
 R6K  C6   C7   C8   117.81  3.000
 R6K  C10  C7   C8   120.95  3.000
 R6K  H7   C8   C9   119.02  3.000
 R6K  H7   C8   C7   120.04  3.000
 R6K  C9   C8   C7   120.93  3.000
 R6K  H8   C9   C4   119.57  3.000
 R6K  H8   C9   C8   119.32  3.000
 R6K  C4   C9   C8   121.11  3.000
 R6K  C31  C10  C11  117.84  3.000
 R6K  C31  C10  C7   120.94  3.000
 R6K  C11  C10  C7   121.21  3.000
 R6K  H9   C11  C12  119.02  3.000
 R6K  H9   C11  C10  119.87  3.000
 R6K  C12  C11  C10  121.10  3.000
 R6K  H10  C12  C13  120.03  3.000
 R6K  H10  C12  C11  119.16  3.000
 R6K  C13  C12  C11  120.81  3.000
 R6K  C30  C13  C14  121.19  3.000
 R6K  C30  C13  C12  118.30  3.000
 R6K  C14  C13  C12  120.51  3.000
 R6K  H12  C14  H11  106.55  3.000
 R6K  H12  C14  O    111.25  3.000
 R6K  H11  C14  O    110.75  3.000
 R6K  H12  C14  C13  109.38  3.000
 R6K  H11  C14  C13  110.17  3.000
 R6K  O    C14  C13  108.72  3.000
 R6K  H13  C15  O    110.46  3.000
 R6K  H13  C15  C19  112.14  3.000
 R6K  O    C15  C19  110.28  3.000
 R6K  H13  C15  C16  112.43  3.000
 R6K  O    C15  C16  108.36  3.000
 R6K  C19  C15  C16  102.88  3.000
 R6K  H15  C16  H14  106.66  3.000
 R6K  H15  C16  C17  113.34  3.000
 R6K  H14  C16  C17  110.68  3.000
 R6K  H15  C16  C15  111.55  3.000
 R6K  H14  C16  C15  108.84  3.000
 R6K  C17  C16  C15  105.76  3.000
 R6K  H16  C19  C18  112.09  3.000
 R6K  H16  C19  N2   108.14  3.000
 R6K  C18  C19  N2   110.41  3.000
 R6K  H16  C19  C15  112.58  3.000
 R6K  C18  C19  C15  102.81  3.000
 R6K  N2   C19  C15  110.79  3.000
 R6K  C25  C21  C22  117.57  3.000
 R6K  C25  C21  C20  121.16  3.000
 R6K  C22  C21  C20  121.24  3.000
 R6K  H17  C22  C23  118.97  3.000
 R6K  H17  C22  C21  119.31  3.000
 R6K  C23  C22  C21  121.71  3.000
 R6K  H18  C24  C23  120.02  3.000
 R6K  H18  C24  N3   115.32  3.000
 R6K  C23  C24  N3   124.65  3.000
 R6K  H19  C27  N5   120.06  3.000
 R6K  H19  C27  C26  128.30  3.000
 R6K  N5   C27  C26  111.65  3.000
 R6K  H20  C30  C31  119.28  3.000
 R6K  H20  C30  C13  119.72  3.000
 R6K  C31  C30  C13  120.99  3.000
 R6K  H21  C31  C30  118.94  3.000
 R6K  H21  C31  C10  120.09  3.000
 R6K  C30  C31  C10  120.95  3.000
 R6K  H23  C32  H22  107.23  3.000
 R6K  H23  C32  N1   111.45  3.000
 R6K  H22  C32  N1   109.55  3.000
 R6K  H23  C32  C33  109.34  3.000
 R6K  H22  C32  C33  108.82  3.000
 R6K  N1   C32  C33  110.37  3.000
 R6K  H25  C33  H24  107.01  3.000
 R6K  H25  C33  N    109.12  3.000
 R6K  H24  C33  N    111.67  3.000
 R6K  H25  C33  C32  109.15  3.000
 R6K  H24  C33  C32  109.00  3.000
 R6K  N    C33  C32  110.78  3.000
 R6K  N3   C25  N4   116.30  3.000
 R6K  N4   C25  C21  122.79  3.000
 R6K  N3   C25  C21  120.86  3.000
 R6K  H27  N4   H26  116.76  3.000
 R6K  H27  N4   C25  118.22  3.000
 R6K  H26  N4   C25  116.48  3.000
 R6K  C25  N3   C24  119.77  3.000
 R6K  C26  C23  C24  121.85  3.000
 R6K  C24  C23  C22  115.41  3.000
 R6K  C26  C23  C22  122.74  3.000
 R6K  C29  C26  C23  128.21  3.000
 R6K  C23  C26  C27  128.45  3.000
 R6K  C29  C26  C27  103.34  3.000
 R6K  H28  C29  C26  131.45  3.000
 R6K  H28  C29  N6   121.40  3.000
 R6K  C26  C29  N6   107.15  3.000
 R6K  C27  N5   N6   105.43  3.000
 R6K  H32  N2   C20  119.01  3.000
 R6K  H32  N2   C19  117.92  3.000
 R6K  C20  N2   C19  122.81  3.000
 R6K  H34  C18  H33  106.67  3.000
 R6K  H34  C18  C17  113.24  3.000
 R6K  H33  C18  C17  110.61  3.000
 R6K  H34  C18  C19  111.91  3.000
 R6K  H33  C18  C19  108.65  3.000
 R6K  C17  C18  C19  105.73  3.000
 R6K  H36  C17  H35  106.45  3.000
 R6K  H36  C17  C18  111.52  3.000
 R6K  H35  C17  C18  110.82  3.000
 R6K  H36  C17  C16  110.85  3.000
 R6K  H35  C17  C16  111.57  3.000
 R6K  C18  C17  C16  105.72  3.000
 R6K  C15  O    C14  113.96  3.000
 R6K  H37  C6   C5   118.96  3.000
 R6K  H37  C6   C7   119.90  3.000
 R6K  C5   C6   C7   121.12  3.000
 R6K  H38  C5   C4   119.51  3.000
 R6K  H38  C5   C6   119.61  3.000
 R6K  C4   C5   C6   120.87  3.000
 R6K  C5   C4   C9   118.16  3.000
 R6K  C9   C4   C3   120.65  3.000
 R6K  C5   C4   C3   121.18  3.000
 R6K  C32  N1   C3   112.63  3.000
 R6K  C32  N1   C2   110.15  3.000
 R6K  C3   N1   C2   111.61  3.000
 R6K  C    N    C33  111.80  3.000
 R6K  C    N    C1   111.79  3.000
 R6K  C33  N    C1   110.26  3.000
 R6K  H43  C    H42  107.72  3.000
 R6K  H43  C    H41  107.61  3.000
 R6K  H42  C    H41  107.93  3.000
 R6K  H43  C    N    113.28  3.000
 R6K  H42  C    N    110.11  3.000
 R6K  H41  C    N    110.01  3.000
 R6K  N2   C20  O1   122.00  3.000
 R6K  N2   C20  C21  116.15  3.000
 R6K  O1   C20  C21  121.84  3.000
 R6K  H31  C28  H30  108.95  3.000
 R6K  H31  C28  H29  108.94  3.000
 R6K  H30  C28  H29  109.22  3.000
 R6K  H31  C28  N6   108.92  3.000
 R6K  H30  C28  N6   110.46  3.000
 R6K  H29  C28  N6   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
 R6K  CONST_01  C26  C27  N5   N6      0.00   0.0  0
 R6K  CONST_02  C27  C26  C29  N6      0.00   0.0  0
 R6K  CONST_03  C23  C26  C29  N6    180.00   0.0  0
 R6K  CONST_04  C12  C11  C10  C7    180.00   0.0  0
 R6K  CONST_05  C30  C31  C10  C7    180.00   0.0  0
 R6K  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 R6K  CONST_07  C4   C9   C8   C7      0.00   0.0  0
 R6K  CONST_10  C5   C6   C7   C8      0.00   0.0  0
 R6K  CONST_11  C5   C4   C9   C8      0.00   0.0  0
 R6K  CONST_12  C10  C7   C8   C9    180.00   0.0  0
 R6K  CONST_13  C6   C7   C8   C9      0.00   0.0  0
 R6K  CONST_14  C6   C5   C4   C9      0.00   0.0  0
 R6K  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 R6K  CONST_16  C13  C30  C31  C10     0.00   0.0  0
 R6K  CONST_17  C5   C6   C7   C10   180.00   0.0  0
 R6K  CONST_18  C30  C13  C12  C11     0.00   0.0  0
 R6K  CONST_19  C30  C31  C10  C11     0.00   0.0  0
 R6K  CONST_21  C31  C30  C13  C12     0.00   0.0  0
 R6K  CONST_22  C31  C10  C11  C12     0.00   0.0  0
 R6K  CONST_23  C26  C23  C22  C21   180.00   0.0  0
 R6K  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 R6K  CONST_25  C24  N3   C25  C21     0.00   0.0  0
 R6K  CONST_26  C27  C26  C23  C22   180.00   0.0  0
 R6K  CONST_27  C29  C26  C23  C22     0.00   0.0  0
 R6K  CONST_28  N3   C24  C23  C22     0.00   0.0  0
 R6K  CONST_29  N3   C25  C21  C22     0.00   0.0  0
 R6K  CONST_30  C27  C26  C23  C24     0.00   0.0  0
 R6K  CONST_31  C29  C26  C23  C24   180.00   0.0  0
 R6K  CONST_32  C29  N6   N5   C27     0.00   0.0  0
 R6K  CONST_34  C23  C24  N3   C25     0.00   0.0  0
 R6K  CONST_35  C23  C22  C21  C25     0.00   0.0  0
 R6K  CONST_36  C26  C23  C24  N3    180.00   0.0  0
 R6K  CONST_37  N5   C27  C26  C23   180.00   0.0  0
 R6K  CONST_38  N5   N6   C29  C26     0.00   0.0  0
 R6K  CONST_39  N5   C27  C26  C29     0.00   0.0  0
 R6K  CONST_40  C6   C5   C4   C3    180.00   0.0  0
 R6K  CONST_41  C8   C9   C4   C3    180.00   0.0  0
 R6K  CONST_42  C14  C13  C12  C11   180.00   0.0  0
 R6K  CONST_43  C31  C30  C13  C14   180.00   0.0  0
 R6K  CONST_44  C23  C22  C21  C20   180.00   0.0  0
 R6K  CONST_45  N3   C25  C21  C20   180.00   0.0  0
 R6K  CONST_46  N4   C25  C21  C22   180.00   0.0  0
 R6K  CONST_47  N4   C25  N3   C24   180.00   0.0  0
 R6K  CONST_48  C28  N6   N5   C27   180.00   0.0  0
 R6K  CONST_49  C28  N6   C29  C26   180.00   0.0  0
 R6K  CONST_50  H19  C27  N5   N6    180.00   0.0  0
 R6K  CONST_51  H9   C11  C10  C7      0.00   0.0  0
 R6K  CONST_52  H21  C31  C10  C7      0.00   0.0  0
 R6K  CONST_53  H38  C5   C6   C7    180.00   0.0  0
 R6K  CONST_54  H8   C9   C8   C7    180.00   0.0  0
 R6K  CONST_55  H37  C6   C7   C8    180.00   0.0  0
 R6K  CONST_56  H10  C12  C11  C10   180.00   0.0  0
 R6K  CONST_57  H20  C30  C31  C10   180.00   0.0  0
 R6K  CONST_58  H7   C8   C7   C10     0.00   0.0  0
 R6K  CONST_59  H18  C24  C23  C22   180.00   0.0  0
 R6K  CONST_60  H17  C22  C23  C24   180.00   0.0  0
 R6K  CONST_61  H28  C29  C26  C27   180.00   0.0  0
 R6K  CONST_62  C21  C20  N2   C19   180.00   0.0  0
 R6K  CONST_63  H26  N4   C25  C21   180.00   0.0  0
 R6K  CONST_65  O1   C20  N2   C19     0.00   0.0  0
 R6K  CONST_66  H32  N2   C20  C21     0.00   0.0  0
 R6K  Var_01    C32  N1   C2   C1    -57.58  30.0  1
 R6K  Var_02    C32  C33  N    C1     57.30  30.0  1
 R6K  Var_03    C33  C32  N1   C2     57.58  30.0  1
 R6K  Var_04    C33  N    C1   C2    -57.09  30.0  1
 R6K  Var_05    C18  C17  C16  C15    13.80  30.0  1
 R6K  Var_06    C19  C18  C17  C16    12.28  30.0  1
 R6K  Var_07    N    C1   C2   N1     57.52  30.0  1
 R6K  Var_08    N    C33  C32  N1    -57.72  30.0  1
 R6K  Var_09    C4   C3   N1   C2   -169.20  30.0  2
 R6K  Var_10    N1   C3   C4   C9   -139.97  30.0  2
 R6K  Var_11    O    C14  C13  C12   -57.62  30.0  1
 R6K  Var_12    O1   C20  C21  C22  -148.92  30.0  2
 R6K  Var_13    H41  C    N    C1   -178.13  30.0  3
 R6K  Var_14    H29  C28  N6   C29   121.35  30.0  2

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
 R6K  chir_01  C15  C19  C16  O    positiv
 R6K  chir_02  C19  N2   C15  C18  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
 R6K  plan-1  N6   0.020
 R6K  plan-1  C27  0.020
 R6K  plan-1  C23  0.020
 R6K  plan-1  C26  0.020
 R6K  plan-1  C29  0.020
 R6K  plan-1  N5   0.020
 R6K  plan-1  H19  0.020
 R6K  plan-1  H28  0.020
 R6K  plan-1  C28  0.020
 R6K  plan-2  C3   0.020
 R6K  plan-2  C7   0.020
 R6K  plan-2  C8   0.020
 R6K  plan-2  C9   0.020
 R6K  plan-2  C10  0.020
 R6K  plan-2  C6   0.020
 R6K  plan-2  C5   0.020
 R6K  plan-2  C4   0.020
 R6K  plan-2  H7   0.020
 R6K  plan-2  H8   0.020
 R6K  plan-2  H37  0.020
 R6K  plan-2  H38  0.020
 R6K  plan-3  C7   0.020
 R6K  plan-3  C10  0.020
 R6K  plan-3  C11  0.020
 R6K  plan-3  C12  0.020
 R6K  plan-3  C13  0.020
 R6K  plan-3  C14  0.020
 R6K  plan-3  C30  0.020
 R6K  plan-3  C31  0.020
 R6K  plan-3  H9   0.020
 R6K  plan-3  H10  0.020
 R6K  plan-3  H20  0.020
 R6K  plan-3  H21  0.020
 R6K  plan-4  C21  0.020
 R6K  plan-4  C22  0.020
 R6K  plan-4  C24  0.020
 R6K  plan-4  C25  0.020
 R6K  plan-4  N4   0.020
 R6K  plan-4  N3   0.020
 R6K  plan-4  C23  0.020
 R6K  plan-4  C26  0.020
 R6K  plan-4  H17  0.020
 R6K  plan-4  H18  0.020
 R6K  plan-4  C20  0.020
 R6K  plan-5  C25  0.020
 R6K  plan-5  N4   0.020
 R6K  plan-5  H26  0.020
 R6K  plan-5  H27  0.020
 R6K  plan-6  C19  0.020
 R6K  plan-6  C21  0.020
 R6K  plan-6  O1   0.020
 R6K  plan-6  N2   0.020
 R6K  plan-6  H32  0.020
 R6K  plan-6  C20  0.020

