# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:55:06 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@H](O)CC5
#
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
 R6N  R6N  4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol  ligand  75  35  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R6N
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
 R6N  C1   C  CH3   0  -0.667  25.8488  13.5016  21.9681
 R6N  C2   C  CH2   0  -0.439  26.3619  13.6498  20.5407
 R6N  C3   C  CH2   0  -0.438  25.3197  14.1696  19.5557
 R6N  N6   N  NT    0  -0.415  26.4563  24.6171   9.6778
 R6N  C7   C  CR15  0  -0.064  27.3536  17.7325  14.5439
 R6N  C8   C  CR5   0  -0.033  26.0800  18.1094  14.2211
 R6N  C9   C  CR56  0  -0.080  25.2711  17.7005  15.3391
 R6N  C10  C  CR16  0  -0.114  23.9278  17.6736  15.7012
 R6N  C11  C  CR6   0   0.061  25.6710  18.7859  12.9928
 R6N  C12  C  CR16  0  -0.340  24.5452  19.6113  12.9514
 R6N  C13  C  CR16  0  -0.281  24.1715  20.2526  11.7795
 R6N  C14  C  CR6   0   0.108  24.9115  20.1100  10.6091
 R6N  C15  C  CR16  0  -0.279  26.0349  19.2864  10.6506
 R6N  C16  C  CR16  0  -0.324  26.4044  18.6305  11.8124
 R6N  C19  C  CH2   0  -0.270  25.0115  24.5426   9.7472
 R6N  C20  C  CH2   0  -0.272  26.9649  23.6381   8.7386
 R6N  C21  C  CH2   0  -0.306  26.5218  22.2379   9.1237
 R6N  C22  C  CH3   0  -0.555  26.9068  25.9524   9.3506
 R6N  C24  C  CH2   0  -0.475  28.9616  17.2584  17.6967
 R6N  C27  C  CH2   0  -0.488  29.8040  14.4945  17.1161
 R6N  C4   C  CH2   0  -0.299  24.8733  15.5971  19.8649
 R6N  N1   N  NH1   0  -0.659  24.0125  16.1677  18.8545
 R6N  C5   C  CR6   0   0.569  24.4590  16.6454  17.6762
 R6N  N2   N  N     0  -0.488  25.7628  16.5737  17.4325
 R6N  C6   C  CR56  0   0.560  26.1335  17.0966  16.2763
 R6N  N3   N  NR5   0  -0.543  27.3944  17.1228  15.7782
 R6N  N4   N  N     0  -0.479  23.5225  17.1606  16.8467
 R6N  C17  C  CH2   0  -0.406  24.5358  20.8417   9.3407
 R6N  N5   N  NT    0  -0.401  25.0755  22.1814   9.1926
 R6N  C18  C  CH2   0  -0.290  24.5666  23.1464  10.1442
 R6N  C23  C  CH1   0  -0.064  28.5960  16.5669  16.3849
 R6N  C25  C  CH2   0  -0.465  30.2636  16.6799  18.2425
 R6N  C26  C  CH1   0   0.075  30.1636  15.1697  18.4301
 R6N  C28  C  CH2   0  -0.457  28.4961  15.0533  16.5667
 R6N  O1   O  OH1   0  -0.666  31.3765  14.6079  18.8936
 R6N  H1   H  HCH3  0   0.227  26.6155  13.0805  22.6197
 R6N  H2   H  HCH3  0   0.222  25.5481  14.4581  22.3980
 R6N  H3   H  HCH3  0   0.216  24.9825  12.8380  22.0063
 R6N  H4   H  HCH2  0   0.223  26.7267  12.6813  20.1891
 R6N  H5   H  HCH2  0   0.216  27.2289  14.3192  20.5307
 R6N  H6   H  HCH2  0   0.209  24.4493  13.5052  19.5498
 R6N  H7   H  HCH2  0   0.238  25.7404  14.1483  18.5478
 R6N  H9   H  HCR5  0   0.292  28.2676  17.8694  13.9865
 R6N  H10  H  HCR6  0   0.255  23.1522  18.0645  15.0498
 R6N  H11  H  HCR6  0   0.241  23.9582  19.7746  13.8463
 R6N  H12  H  HCR6  0   0.246  23.2846  20.8761  11.7835
 R6N  H13  H  HCR6  0   0.249  26.6231  19.1407   9.7513
 R6N  H14  H  HCR6  0   0.243  27.2647  17.9727  11.7959
 R6N  H16  H  HCH2  0   0.229  24.6529  25.2604  10.4898
 R6N  H17  H  HCH2  0   0.228  28.0573  23.6826   8.7354
 R6N  H18  H  HCH2  0   0.182  26.6294  23.8526   7.7081
 R6N  H19  H  HCH2  0   0.192  26.9980  21.9606  10.0779
 R6N  H20  H  HCH2  0   0.264  26.8741  21.5304   8.3696
 R6N  H21  H  HCH3  0   0.244  26.5266  26.6632  10.0860
 R6N  H22  H  HCH3  0   0.247  27.9969  25.9937   9.3727
 R6N  H23  H  HCH3  0   0.210  26.5761  26.2862   8.3552
 R6N  H24  H  HCH2  0   0.277  29.0642  18.3317  17.5318
 R6N  H25  H  HCH2  0   0.260  28.1590  17.1124  18.4234
 R6N  H26  H  HCH2  0   0.263  29.7111  13.4161  17.2605
 R6N  H27  H  HCH2  0   0.246  30.6103  14.6594  16.3934
 R6N  H28  H  HCH2  0   0.253  25.7543  16.2328  19.9826
 R6N  H29  H  HCH2  0   0.264  24.3238  15.6318  20.8054
 R6N  H30  H  HNH1  0   0.378  23.0220  16.2055  19.0155
 R6N  H31  H  HCH2  0   0.239  23.4463  20.9122   9.2708
 R6N  H32  H  HCH2  0   0.251  24.8690  20.2548   8.4802
 R6N  H34  H  HCH2  0   0.225  23.4739  23.1073  10.1460
 R6N  H35  H  HCH2  0   0.203  24.9015  22.9435  11.1743
 R6N  H36  H  HCH1  0   0.244  29.3952  16.7644  15.6633
 R6N  H37  H  HCH2  0   0.211  31.0890  16.8986  17.5556
 R6N  H38  H  HCH2  0   0.216  30.5064  17.1645  19.1934
 R6N  H39  H  HCH1  0   0.190  29.3527  14.9714  19.1507
 R6N  H40  H  HCH2  0   0.253  27.6795  14.8229  17.2550
 R6N  H41  H  HCH2  0   0.231  28.2557  14.5821  15.6112
 R6N  H42  H  HOH1  0   0.424  31.5885  15.0114  19.7393
 R6N  H15  H  HCH2  0   0.181  24.5431  24.8111   8.7834

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
 R6N  C17  N5   single    1.452  0.020  1.452
 R6N  C17  C14  single    1.512  0.020  1.512
 R6N  N5   C21  single    1.449  0.020  1.449
 R6N  N5   C18  single    1.448  0.020  1.448
 R6N  C21  C20  single    1.518  0.020  1.518
 R6N  C20  N6   single    1.449  0.020  1.449
 R6N  C18  C19  single    1.518  0.020  1.518
 R6N  C19  N6   single    1.448  0.020  1.448
 R6N  C14  C15  aromatic  1.394  0.020  1.394
 R6N  C14  C13  aromatic  1.392  0.020  1.392
 R6N  C15  C16  aromatic  1.384  0.020  1.384
 R6N  N6   C22  single    1.447  0.020  1.447
 R6N  C13  C12  aromatic  1.387  0.020  1.387
 R6N  C16  C11  aromatic  1.398  0.020  1.398
 R6N  C12  C11  aromatic  1.397  0.020  1.397
 R6N  C11  C8   single    1.461  0.020  1.461
 R6N  C8   C7   aromatic  1.367  0.020  1.367
 R6N  C8   C9   aromatic  1.439  0.020  1.439
 R6N  C7   N3   aromatic  1.377  0.020  1.377
 R6N  C9   C10  aromatic  1.392  0.020  1.392
 R6N  C9   C6   aromatic  1.409  0.020  1.409
 R6N  C10  N4   aromatic  1.319  0.020  1.319
 R6N  N3   C6   aromatic  1.356  0.020  1.356
 R6N  N3   C23  single    1.456  0.020  1.456
 R6N  C6   N2   aromatic  1.322  0.020  1.322
 R6N  C23  C28  single    1.528  0.020  1.528
 R6N  C23  C24  single    1.527  0.020  1.527
 R6N  N4   C5   aromatic  1.353  0.020  1.353
 R6N  C28  C27  single    1.525  0.020  1.525
 R6N  C24  C25  single    1.526  0.020  1.526
 R6N  N2   C5   aromatic  1.328  0.020  1.328
 R6N  C5   N1   single    1.348  0.020  1.348
 R6N  C27  C26  single    1.520  0.020  1.520
 R6N  C25  C26  single    1.525  0.020  1.525
 R6N  C26  O1   single    1.415  0.020  1.415
 R6N  N1   C4   single    1.445  0.020  1.445
 R6N  C3   C4   single    1.527  0.020  1.527
 R6N  C3   C2   single    1.525  0.020  1.525
 R6N  C2   C1   single    1.524  0.020  1.524
 R6N  C1   H1   single    0.970  0.020  1.090
 R6N  C1   H2   single    0.970  0.020  1.090
 R6N  C1   H3   single    0.970  0.020  1.090
 R6N  C2   H4   single    0.970  0.020  1.090
 R6N  C2   H5   single    0.970  0.020  1.090
 R6N  C3   H6   single    0.970  0.020  1.090
 R6N  C3   H7   single    0.970  0.020  1.090
 R6N  C7   H9   single    0.930  0.020  1.080
 R6N  C10  H10  single    0.930  0.020  1.080
 R6N  C12  H11  single    0.930  0.020  1.080
 R6N  C13  H12  single    0.930  0.020  1.080
 R6N  C15  H13  single    0.930  0.020  1.080
 R6N  C16  H14  single    0.930  0.020  1.080
 R6N  C19  H15  single    0.970  0.020  1.090
 R6N  C19  H16  single    0.970  0.020  1.090
 R6N  C20  H17  single    0.970  0.020  1.090
 R6N  C20  H18  single    0.970  0.020  1.090
 R6N  C21  H19  single    0.970  0.020  1.090
 R6N  C21  H20  single    0.970  0.020  1.090
 R6N  C22  H21  single    0.970  0.020  1.090
 R6N  C22  H22  single    0.970  0.020  1.090
 R6N  C22  H23  single    0.970  0.020  1.090
 R6N  C24  H24  single    0.970  0.020  1.090
 R6N  C24  H25  single    0.970  0.020  1.090
 R6N  C27  H26  single    0.970  0.020  1.090
 R6N  C27  H27  single    0.970  0.020  1.090
 R6N  C4   H28  single    0.970  0.020  1.090
 R6N  C4   H29  single    0.970  0.020  1.090
 R6N  N1   H30  single    0.860  0.020  1.020
 R6N  C17  H31  single    0.970  0.020  1.090
 R6N  C17  H32  single    0.970  0.020  1.090
 R6N  C18  H34  single    0.970  0.020  1.090
 R6N  C18  H35  single    0.970  0.020  1.090
 R6N  C23  H36  single    0.970  0.020  1.090
 R6N  C25  H37  single    0.970  0.020  1.090
 R6N  C25  H38  single    0.970  0.020  1.090
 R6N  C26  H39  single    0.970  0.020  1.090
 R6N  C28  H40  single    0.970  0.020  1.090
 R6N  C28  H41  single    0.970  0.020  1.090
 R6N  O1   H42  single    0.850  0.020  0.980

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
 R6N  H3   C1   H2   107.48  3.000
 R6N  H3   C1   H1   107.59  3.000
 R6N  H2   C1   H1   107.26  3.000
 R6N  H3   C1   C2   111.03  3.000
 R6N  H2   C1   C2   112.12  3.000
 R6N  H1   C1   C2   111.13  3.000
 R6N  H5   C2   H4   105.92  3.000
 R6N  H5   C2   C3   109.06  3.000
 R6N  H4   C2   C3   108.80  3.000
 R6N  H5   C2   C1   109.54  3.000
 R6N  H4   C2   C1   109.12  3.000
 R6N  C3   C2   C1   114.08  3.000
 R6N  H7   C3   H6   106.82  3.000
 R6N  H7   C3   C4   108.51  3.000
 R6N  H6   C3   C4   109.62  3.000
 R6N  H7   C3   C2   109.03  3.000
 R6N  H6   C3   C2   109.86  3.000
 R6N  C4   C3   C2   112.80  3.000
 R6N  C22  N6   C20  111.58  3.000
 R6N  C22  N6   C19  111.65  3.000
 R6N  C20  N6   C19  110.28  3.000
 R6N  H9   C7   N3   119.60  3.000
 R6N  H9   C7   C8   129.21  3.000
 R6N  N3   C7   C8   111.18  3.000
 R6N  C11  C8   C9   128.86  3.000
 R6N  C9   C8   C7   105.18  3.000
 R6N  C11  C8   C7   125.95  3.000
 R6N  C6   C9   C10  114.16  3.000
 R6N  C6   C9   C8   107.12  3.000
 R6N  C10  C9   C8   138.60  3.000
 R6N  H10  C10  N4   116.21  3.000
 R6N  H10  C10  C9   121.77  3.000
 R6N  N4   C10  C9   122.02  3.000
 R6N  C16  C11  C12  117.61  3.000
 R6N  C12  C11  C8   121.62  3.000
 R6N  C16  C11  C8   120.77  3.000
 R6N  H11  C12  C13  118.85  3.000
 R6N  H11  C12  C11  120.11  3.000
 R6N  C13  C12  C11  121.02  3.000
 R6N  H12  C13  C14  119.80  3.000
 R6N  H12  C13  C12  118.88  3.000
 R6N  C14  C13  C12  121.32  3.000
 R6N  C17  C14  C15  120.76  3.000
 R6N  C15  C14  C13  117.65  3.000
 R6N  C17  C14  C13  121.58  3.000
 R6N  H13  C15  C16  119.18  3.000
 R6N  H13  C15  C14  119.47  3.000
 R6N  C16  C15  C14  121.34  3.000
 R6N  H14  C16  C15  119.14  3.000
 R6N  H14  C16  C11  119.80  3.000
 R6N  C15  C16  C11  121.05  3.000
 R6N  H16  C19  H15  107.10  3.000
 R6N  H16  C19  C18  109.27  3.000
 R6N  H15  C19  C18  109.11  3.000
 R6N  H16  C19  N6   109.03  3.000
 R6N  H15  C19  N6   111.63  3.000
 R6N  C18  C19  N6   110.62  3.000
 R6N  H18  C20  H17  107.03  3.000
 R6N  H18  C20  C21  109.09  3.000
 R6N  H17  C20  C21  109.26  3.000
 R6N  H18  C20  N6   111.52  3.000
 R6N  H17  C20  N6   108.97  3.000
 R6N  C21  C20  N6   110.87  3.000
 R6N  H20  C21  H19  107.19  3.000
 R6N  H20  C21  N5   109.24  3.000
 R6N  H19  C21  N5   112.36  3.000
 R6N  H20  C21  C20  109.15  3.000
 R6N  H19  C21  C20  109.00  3.000
 R6N  N5   C21  C20  109.83  3.000
 R6N  H23  C22  H22  107.88  3.000
 R6N  H23  C22  H21  107.89  3.000
 R6N  H22  C22  H21  108.06  3.000
 R6N  H23  C22  N6   113.00  3.000
 R6N  H22  C22  N6   109.96  3.000
 R6N  H21  C22  N6   109.90  3.000
 R6N  H25  C24  H24  107.52  3.000
 R6N  H25  C24  C25  109.78  3.000
 R6N  H24  C24  C25  110.30  3.000
 R6N  H25  C24  C23  109.57  3.000
 R6N  H24  C24  C23  109.77  3.000
 R6N  C25  C24  C23  109.87  3.000
 R6N  H27  C27  H26  107.37  3.000
 R6N  H27  C27  C28  109.79  3.000
 R6N  H26  C27  C28  109.67  3.000
 R6N  H27  C27  C26  109.23  3.000
 R6N  H26  C27  C26  110.14  3.000
 R6N  C28  C27  C26  110.58  3.000
 R6N  H29  C4   H28  107.16  3.000
 R6N  H29  C4   N1   106.89  3.000
 R6N  H28  C4   N1   109.02  3.000
 R6N  H29  C4   C3   110.60  3.000
 R6N  H28  C4   C3   109.26  3.000
 R6N  N1   C4   C3   113.68  3.000
 R6N  H30  N1   C5   116.98  3.000
 R6N  H30  N1   C4   119.37  3.000
 R6N  C5   N1   C4   123.65  3.000
 R6N  N4   C5   N2   125.98  3.000
 R6N  N2   C5   N1   117.80  3.000
 R6N  N4   C5   N1   116.21  3.000
 R6N  C6   N2   C5   114.48  3.000
 R6N  N3   C6   N2   126.13  3.000
 R6N  N2   C6   C9   125.41  3.000
 R6N  N3   C6   C9   108.44  3.000
 R6N  C23  N3   C6   127.36  3.000
 R6N  C23  N3   C7   124.53  3.000
 R6N  C6   N3   C7   108.07  3.000
 R6N  C5   N4   C10  117.89  3.000
 R6N  H32  C17  H31  106.72  3.000
 R6N  H32  C17  N5   107.56  3.000
 R6N  H31  C17  N5   107.71  3.000
 R6N  H32  C17  C14  108.95  3.000
 R6N  H31  C17  C14  109.41  3.000
 R6N  N5   C17  C14  116.09  3.000
 R6N  C18  N5   C17  114.67  3.000
 R6N  C18  N5   C21  110.86  3.000
 R6N  C17  N5   C21  114.32  3.000
 R6N  H35  C18  H34  107.20  3.000
 R6N  H35  C18  N5   112.63  3.000
 R6N  H34  C18  N5   109.18  3.000
 R6N  H35  C18  C19  108.95  3.000
 R6N  H34  C18  C19  109.04  3.000
 R6N  N5   C18  C19  109.76  3.000
 R6N  H36  C23  C28  107.76  3.000
 R6N  H36  C23  N3   105.00  3.000
 R6N  C28  C23  N3   111.95  3.000
 R6N  H36  C23  C24  108.04  3.000
 R6N  C28  C23  C24  111.22  3.000
 R6N  N3   C23  C24  112.49  3.000
 R6N  H38  C25  H37  106.81  3.000
 R6N  H38  C25  C26  110.25  3.000
 R6N  H37  C25  C26  108.91  3.000
 R6N  H38  C25  C24  109.40  3.000
 R6N  H37  C25  C24  110.05  3.000
 R6N  C26  C25  C24  111.31  3.000
 R6N  H39  C26  O1   110.18  3.000
 R6N  H39  C26  C25  107.86  3.000
 R6N  O1   C26  C25  112.16  3.000
 R6N  H39  C26  C27  108.12  3.000
 R6N  O1   C26  C27  108.03  3.000
 R6N  C25  C26  C27  110.42  3.000
 R6N  H41  C28  H40  107.19  3.000
 R6N  H41  C28  C23  109.74  3.000
 R6N  H40  C28  C23  109.44  3.000
 R6N  H41  C28  C27  110.24  3.000
 R6N  H40  C28  C27  109.69  3.000
 R6N  C23  C28  C27  110.48  3.000
 R6N  H42  O1   C26  108.11  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
 R6N  CONST_03  C10  C9   C8   C7   180.00   0.0  0
 R6N  CONST_04  C6   C9   C8   C7     0.00   0.0  0
 R6N  CONST_05  C9   C6   N3   C7     0.00   0.0  0
 R6N  CONST_06  N2   C6   N3   C7   180.00   0.0  0
 R6N  CONST_07  C15  C16  C11  C8   180.00   0.0  0
 R6N  CONST_08  C13  C12  C11  C8   180.00   0.0  0
 R6N  CONST_09  C6   N3   C7   C8     0.00   0.0  0
 R6N  CONST_10  N4   C10  C9   C8   180.00   0.0  0
 R6N  CONST_11  N3   C6   C9   C8     0.00   0.0  0
 R6N  CONST_12  N2   C6   C9   C8   180.00   0.0  0
 R6N  CONST_15  N3   C7   C8   C9     0.00   0.0  0
 R6N  CONST_16  C5   N4   C10  C9     0.00   0.0  0
 R6N  CONST_17  C5   N2   C6   C9     0.00   0.0  0
 R6N  CONST_18  C11  C8   C9   C10    0.00   0.0  0
 R6N  CONST_19  N3   C6   C9   C10  180.00   0.0  0
 R6N  CONST_20  N2   C6   C9   C10    0.00   0.0  0
 R6N  CONST_21  N2   C5   N4   C10    0.00   0.0  0
 R6N  CONST_22  C14  C15  C16  C11    0.00   0.0  0
 R6N  CONST_23  C14  C13  C12  C11    0.00   0.0  0
 R6N  CONST_24  N3   C7   C8   C11  180.00   0.0  0
 R6N  CONST_25  C6   C9   C8   C11  180.00   0.0  0
 R6N  CONST_26  C15  C14  C13  C12    0.00   0.0  0
 R6N  CONST_27  C15  C16  C11  C12    0.00   0.0  0
 R6N  CONST_28  C16  C15  C14  C13    0.00   0.0  0
 R6N  CONST_29  C16  C11  C12  C13    0.00   0.0  0
 R6N  CONST_30  N3   C6   N2   C5   180.00   0.0  0
 R6N  CONST_31  N4   C10  C9   C6     0.00   0.0  0
 R6N  CONST_32  N4   C5   N2   C6     0.00   0.0  0
 R6N  CONST_33  C23  N3   C7   C8   180.00   0.0  0
 R6N  CONST_34  C23  N3   C6   C9   180.00   0.0  0
 R6N  CONST_35  C23  N3   C6   N2     0.00   0.0  0
 R6N  CONST_36  N1   C5   N4   C10  180.00   0.0  0
 R6N  CONST_37  C17  C14  C13  C12  180.00   0.0  0
 R6N  CONST_38  C17  C14  C15  C16  180.00   0.0  0
 R6N  CONST_39  C6   N2   C5   N1   180.00   0.0  0
 R6N  CONST_40  H14  C16  C11  C8     0.00   0.0  0
 R6N  CONST_41  H11  C12  C11  C8     0.00   0.0  0
 R6N  CONST_42  H10  C10  C9   C8     0.00   0.0  0
 R6N  CONST_43  H9   C7   C8   C9   180.00   0.0  0
 R6N  CONST_44  H13  C15  C16  C11  180.00   0.0  0
 R6N  CONST_45  H12  C13  C12  C11  180.00   0.0  0
 R6N  CONST_46  N4   C5   N1   C4   180.00   0.0  0
 R6N  CONST_47  N2   C5   N1   C4     0.00   0.0  0
 R6N  CONST_48  H30  N1   C5   N2   180.00   0.0  0
 R6N  Var_01    N5   C21  C20  N6    57.23  30.0  1
 R6N  Var_02    N5   C18  C19  N6   -57.98  30.0  1
 R6N  Var_03    C21  N5   C18  C19   58.37  30.0  1
 R6N  Var_04    C21  C20  N6   C19  -57.25  30.0  1
 R6N  Var_05    C18  N5   C21  C20  -57.96  30.0  1
 R6N  Var_06    C18  C19  N6   C20   57.55  30.0  1
 R6N  Var_07    C26  C27  C28  C23   57.16  30.0  1
 R6N  Var_08    C26  C25  C24  C23  -56.63  30.0  1
 R6N  Var_09    N5   C17  C14  C13   86.89  30.0  2
 R6N  Var_10    H21  C22  N6   C19   57.31  30.0  3
 R6N  Var_11    C5   N1   C4   C3   -77.50  30.0  2
 R6N  Var_12    C4   C3   C2   C1    65.04  30.0  1
 R6N  Var_13    N1   C4   C3   C2   172.83  30.0  3
 R6N  Var_14    H1   C1   C2   C3   177.14  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
 R6N  chir_01  C23  N3  C28  C24  positiv
 R6N  chir_02  C26  O1  C27  C25  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
 R6N  plan-1  C8   0.020
 R6N  plan-1  C11  0.020
 R6N  plan-1  C12  0.020
 R6N  plan-1  C13  0.020
 R6N  plan-1  C14  0.020
 R6N  plan-1  C15  0.020
 R6N  plan-1  C16  0.020
 R6N  plan-1  C17  0.020
 R6N  plan-1  H11  0.020
 R6N  plan-1  H12  0.020
 R6N  plan-1  H13  0.020
 R6N  plan-1  H14  0.020
 R6N  plan-2  C7   0.020
 R6N  plan-2  C8   0.020
 R6N  plan-2  C9   0.020
 R6N  plan-2  C10  0.020
 R6N  plan-2  C11  0.020
 R6N  plan-2  N1   0.020
 R6N  plan-2  C5   0.020
 R6N  plan-2  N2   0.020
 R6N  plan-2  C6   0.020
 R6N  plan-2  N3   0.020
 R6N  plan-2  N4   0.020
 R6N  plan-2  C23  0.020
 R6N  plan-2  H9   0.020
 R6N  plan-2  H10  0.020
 R6N  plan-3  C4   0.020
 R6N  plan-3  N1   0.020
 R6N  plan-3  C5   0.020
 R6N  plan-3  H30  0.020

