# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:06:42 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
#
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
 R6S  R6S  N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine  ligand  76  39  .  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_R6S
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
 R6S  C10  C  CR16  0  -0.291  34.0736  -0.6247  10.3795
 R6S  N12  N  NH1   0  -0.780  32.0424  -0.1826  11.6635
 R6S  C13  C  CR6   0   0.536  32.4515   0.5974  12.6975
 R6S  C15  C  CR16  0  -0.069  32.0660   2.1681  14.3935
 R6S  C17  C  CR6   0   0.590  34.1178   1.3159  14.0611
 R6S  C20  C  CR16  0  -0.343  37.7931   0.9979  14.3146
 R6S  C21  C  CR16  0  -0.308  38.9170   0.3234  13.8687
 R6S  C22  C  CR6   0  -0.067  38.8450  -0.7845  13.0253
 R6S  C26  C  CH1   0  -0.310  40.0301  -1.5711  12.5056
 R6S  C28  C  CH2   0  -0.276  40.9150  -0.0914  10.6419
 R6S  C01  C  CH3   0  -0.655  31.3271  -4.8524   6.5716
 R6S  C02  C  CT    0  -0.281  30.4674  -4.5773   7.7985
 R6S  C03  C  CH3   0  -0.650  30.2120  -3.0828   7.9461
 R6S  C06  C  CH2   0  -0.288  34.0289  -5.0427   8.7573
 R6S  C07  C  CH2   0  -0.493  34.9117  -3.8322   8.4331
 R6S  C08  C  CR56  0  -0.023  34.3317  -2.7486   9.2935
 R6S  C09  C  CR16  0  -0.320  34.8224  -1.4953   9.5973
 R6S  C11  C  CR6   0   0.354  32.8413  -1.0333  10.8832
 R6S  C14  C  CR6   0  -0.084  31.5256   1.4296  13.3631
 R6S  C19  C  CR6   0   0.362  36.5113   0.5866  13.9382
 R6S  C23  C  CR6   0   0.552  37.5518  -1.1740  12.7019
 R6S  C25  C  CR16  0  -0.477  36.4010  -0.5375  13.1184
 R6S  C27  C  CH2   0  -0.433  40.2282  -1.3999  10.9894
 R6S  C30  C  CH2   0  -0.277  42.0727  -0.0224  12.7242
 R6S  C31  C  CH2   0  -0.458  41.3619  -1.2829  13.2062
 R6S  C34  C  CH3   0  -0.755  30.0835   1.5130  12.9765
 R6S  C35  C  CR16  0  -0.387  32.3361  -2.3023  10.5897
 R6S  C36  C  CR56  0   0.450  33.0852  -3.1370   9.7778
 R6S  C39  C  CH3   0  -0.645  29.1508  -5.3497   7.7295
 R6S  F24  F  F     0  -0.322  37.3848  -2.2723  11.9368
 R6S  N05  N  NR5   0  -0.751  32.8097  -4.4422   9.3363
 R6S  N16  N  N     0  -0.485  33.3439   2.1381  14.7641
 R6S  N18  N  NH1   0  -0.772  35.4323   1.3010  14.4387
 R6S  N29  N  NT    0  -0.405  42.2136  -0.0063  11.2815
 R6S  N33  N  N     0  -0.514  33.7265   0.5456  13.0588
 R6S  O37  O  OS    0  -0.649  30.5837  -4.8047  10.4614
 R6S  O38  O  OS    0  -0.652  31.6348  -6.6092   9.0790
 R6S  S04  S  S     0   1.387  31.3428  -5.1967   9.2812
 R6S  H1   H  HCR6  0   0.262  34.4535   0.3622  10.5953
 R6S  H2   H  HNH1  0   0.419  31.0468  -0.2834  11.5406
 R6S  H3   H  HCR6  0   0.260  31.4224   2.8374  14.9571
 R6S  H4   H  HCR6  0   0.264  37.9153   1.8576  14.9627
 R6S  H5   H  HCR6  0   0.256  39.8799   0.6842  14.2008
 R6S  H6   H  HCH1  0   0.253  39.8063  -2.6271  12.6850
 R6S  H7   H  HCH2  0   0.185  40.2683   0.7623  10.9176
 R6S  H8   H  HCH2  0   0.232  41.0547  -0.0351   9.5593
 R6S  H9   H  HCH3  0   0.254  32.2573  -4.2834   6.5895
 R6S  H10  H  HCH3  0   0.253  31.5577  -5.9102   6.4528
 R6S  H11  H  HCH3  0   0.263  30.7718  -4.5337   5.6885
 R6S  H12  H  HCH3  0   0.254  31.1358  -2.5053   7.9637
 R6S  H13  H  HCH3  0   0.261  29.6413  -2.7511   7.0774
 R6S  H14  H  HCH3  0   0.251  29.6298  -2.8441   8.8347
 R6S  H15  H  HCH2  0   0.269  33.8022  -5.6421   7.8803
 R6S  H16  H  HCH2  0   0.269  34.4994  -5.6873   9.5016
 R6S  H17  H  HCH2  0   0.270  35.9595  -4.0370   8.6496
 R6S  H18  H  HCH2  0   0.264  34.8428  -3.5627   7.3755
 R6S  H19  H  HCR6  0   0.252  35.7828  -1.1770   9.2112
 R6S  H20  H  HCR6  0   0.302  35.4413  -0.9132  12.8030
 R6S  H21  H  HCH2  0   0.238  39.2796  -1.4667  10.4553
 R6S  H22  H  HCH2  0   0.226  40.8493  -2.2234  10.6256
 R6S  H23  H  HCH2  0   0.234  43.0686   0.0113  13.1739
 R6S  H24  H  HCH2  0   0.187  41.5484   0.8832  13.0729
 R6S  H25  H  HCH2  0   0.240  42.0225  -2.1326  13.0150
 R6S  H26  H  HCH2  0   0.238  41.2310  -1.2356  14.2899
 R6S  H27  H  HCH3  0   0.229  43.9377   1.1721  11.3039
 R6S  H28  H  HCH3  0   0.229  43.0826   1.1339   9.7621
 R6S  H29  H  HCH3  0   0.187  42.4491   2.1074  11.0993
 R6S  H30  H  HCH3  0   0.247  29.5695   0.5545  13.0874
 R6S  H31  H  HCH3  0   0.261  29.5604   2.2329  13.6046
 R6S  H32  H  HCH3  0   0.248  29.9569   1.8304  11.9388
 R6S  H33  H  HCR6  0   0.282  31.3851  -2.6049  11.0027
 R6S  H34  H  HCH3  0   0.251  28.5321  -5.1868   8.6116
 R6S  H35  H  HCH3  0   0.257  28.5933  -4.9913   6.8634
 R6S  H36  H  HCH3  0   0.252  29.3098  -6.4198   7.6028
 R6S  H37  H  HNH1  0   0.405  35.6487   1.9783  15.1544
 R6S  C32  C  CH3   0  -0.514  42.9478   1.1583  10.8447

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
 R6S  C39  C02  single    1.528  0.020  1.528
 R6S  C01  C02  single    1.523  0.020  1.523
 R6S  C02  C03  single    1.523  0.020  1.523
 R6S  C02  S04  single    1.830  0.020  1.830
 R6S  O38  S04  double    1.456  0.020  1.456
 R6S  S04  N05  single    1.650  0.020  1.650
 R6S  S04  O37  double    1.457  0.020  1.457
 R6S  C07  C06  single    1.533  0.020  1.533
 R6S  C07  C08  single    1.500  0.020  1.500
 R6S  C06  N05  single    1.477  0.020  1.477
 R6S  N05  C36  single    1.405  0.020  1.405
 R6S  C08  C36  aromatic  1.393  0.020  1.393
 R6S  C08  C09  aromatic  1.380  0.020  1.380
 R6S  C32  N29  single    1.444  0.020  1.444
 R6S  C28  N29  single    1.450  0.020  1.450
 R6S  C28  C27  single    1.518  0.020  1.518
 R6S  C36  C35  aromatic  1.385  0.020  1.385
 R6S  C09  C10  aromatic  1.389  0.020  1.389
 R6S  N29  C30  single    1.450  0.020  1.450
 R6S  C35  C11  aromatic  1.397  0.020  1.397
 R6S  C27  C26  single    1.539  0.020  1.539
 R6S  C10  C11  aromatic  1.392  0.020  1.392
 R6S  C11  N12  single    1.404  0.020  1.404
 R6S  F24  C23  single    1.349  0.020  1.349
 R6S  N12  C13  single    1.358  0.020  1.358
 R6S  C30  C31  single    1.525  0.020  1.525
 R6S  C26  C31  single    1.532  0.020  1.532
 R6S  C26  C22  single    1.514  0.020  1.514
 R6S  C23  C22  aromatic  1.389  0.020  1.389
 R6S  C23  C25  aromatic  1.379  0.020  1.379
 R6S  C13  N33  aromatic  1.326  0.020  1.326
 R6S  C13  C14  aromatic  1.412  0.020  1.412
 R6S  C22  C21  aromatic  1.394  0.020  1.394
 R6S  C25  C19  aromatic  1.396  0.020  1.396
 R6S  N33  C17  aromatic  1.323  0.020  1.323
 R6S  C34  C14  single    1.495  0.020  1.495
 R6S  C14  C15  aromatic  1.378  0.020  1.378
 R6S  C21  C20  aromatic  1.385  0.020  1.385
 R6S  C19  C20  aromatic  1.398  0.020  1.398
 R6S  C19  N18  single    1.388  0.020  1.388
 R6S  C17  N18  single    1.368  0.020  1.368
 R6S  C17  N16  aromatic  1.330  0.020  1.330
 R6S  C15  N16  aromatic  1.331  0.020  1.331
 R6S  C10  H1   single    0.930  0.020  1.080
 R6S  N12  H2   single    0.860  0.020  1.020
 R6S  C15  H3   single    0.930  0.020  1.080
 R6S  C20  H4   single    0.930  0.020  1.080
 R6S  C21  H5   single    0.930  0.020  1.080
 R6S  C26  H6   single    0.970  0.020  1.090
 R6S  C28  H7   single    0.970  0.020  1.090
 R6S  C28  H8   single    0.970  0.020  1.090
 R6S  C01  H9   single    0.970  0.020  1.090
 R6S  C01  H10  single    0.970  0.020  1.090
 R6S  C01  H11  single    0.970  0.020  1.090
 R6S  C03  H12  single    0.970  0.020  1.090
 R6S  C03  H13  single    0.970  0.020  1.090
 R6S  C03  H14  single    0.970  0.020  1.090
 R6S  C06  H15  single    0.970  0.020  1.090
 R6S  C06  H16  single    0.970  0.020  1.090
 R6S  C07  H17  single    0.970  0.020  1.090
 R6S  C07  H18  single    0.970  0.020  1.090
 R6S  C09  H19  single    0.930  0.020  1.080
 R6S  C25  H20  single    0.930  0.020  1.080
 R6S  C27  H21  single    0.970  0.020  1.090
 R6S  C27  H22  single    0.970  0.020  1.090
 R6S  C30  H23  single    0.970  0.020  1.090
 R6S  C30  H24  single    0.970  0.020  1.090
 R6S  C31  H25  single    0.970  0.020  1.090
 R6S  C31  H26  single    0.970  0.020  1.090
 R6S  C32  H27  single    0.970  0.020  1.090
 R6S  C32  H28  single    0.970  0.020  1.090
 R6S  C32  H29  single    0.970  0.020  1.090
 R6S  C34  H30  single    0.970  0.020  1.090
 R6S  C34  H31  single    0.970  0.020  1.090
 R6S  C34  H32  single    0.970  0.020  1.090
 R6S  C35  H33  single    0.930  0.020  1.080
 R6S  C39  H34  single    0.970  0.020  1.090
 R6S  C39  H35  single    0.970  0.020  1.090
 R6S  C39  H36  single    0.970  0.020  1.090
 R6S  N18  H37  single    0.860  0.020  1.020

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
 R6S  H1   C10  C11  120.50  3.000
 R6S  H1   C10  C09  119.72  3.000
 R6S  C11  C10  C09  119.78  3.000
 R6S  H2   N12  C11  115.70  3.000
 R6S  H2   N12  C13  116.59  3.000
 R6S  C11  N12  C13  126.85  3.000
 R6S  N33  C13  C14  121.68  3.000
 R6S  C14  C13  N12  120.00  3.000
 R6S  N33  C13  N12  118.32  3.000
 R6S  H3   C15  N16  115.99  3.000
 R6S  H3   C15  C14  119.07  3.000
 R6S  N16  C15  C14  124.94  3.000
 R6S  N33  C17  N18  119.14  3.000
 R6S  N18  C17  N16  114.83  3.000
 R6S  N33  C17  N16  126.02  3.000
 R6S  H4   C20  C19  119.87  3.000
 R6S  H4   C20  C21  119.18  3.000
 R6S  C19  C20  C21  120.95  3.000
 R6S  H5   C21  C22  119.81  3.000
 R6S  H5   C21  C20  117.50  3.000
 R6S  C22  C21  C20  122.69  3.000
 R6S  C23  C22  C26  120.20  3.000
 R6S  C23  C22  C21  114.32  3.000
 R6S  C26  C22  C21  125.45  3.000
 R6S  H6   C26  C31  106.52  3.000
 R6S  H6   C26  C27  107.17  3.000
 R6S  C31  C26  C27  108.52  3.000
 R6S  H6   C26  C22  106.56  3.000
 R6S  C31  C26  C22  115.19  3.000
 R6S  C27  C26  C22  112.40  3.000
 R6S  H8   C28  H7   106.38  3.000
 R6S  H8   C28  N29  108.62  3.000
 R6S  H7   C28  N29  111.62  3.000
 R6S  H8   C28  C27  109.21  3.000
 R6S  H7   C28  C27  110.11  3.000
 R6S  N29  C28  C27  110.78  3.000
 R6S  H11  C01  H10  107.65  3.000
 R6S  H11  C01  H9   107.16  3.000
 R6S  H10  C01  H9   109.15  3.000
 R6S  H11  C01  C02  108.18  3.000
 R6S  H10  C01  C02  112.51  3.000
 R6S  H9   C01  C02  111.96  3.000
 R6S  S04  C02  C39  106.12  3.000
 R6S  S04  C02  C03  109.50  3.000
 R6S  C39  C02  C03  110.85  3.000
 R6S  S04  C02  C01  108.75  3.000
 R6S  C03  C02  C01  110.48  3.000
 R6S  C39  C02  C01  111.02  3.000
 R6S  H14  C03  H13  107.67  3.000
 R6S  H14  C03  H12  108.90  3.000
 R6S  H13  C03  H12  107.17  3.000
 R6S  H14  C03  C02  112.57  3.000
 R6S  H13  C03  C02  107.99  3.000
 R6S  H12  C03  C02  112.30  3.000
 R6S  H16  C06  H15  108.34  3.000
 R6S  H16  C06  N05  109.18  3.000
 R6S  H15  C06  N05  111.62  3.000
 R6S  H16  C06  C07  111.25  3.000
 R6S  H15  C06  C07  112.66  3.000
 R6S  N05  C06  C07  103.73  3.000
 R6S  H18  C07  H17  107.41  3.000
 R6S  H18  C07  C08  110.63  3.000
 R6S  H17  C07  C08  113.18  3.000
 R6S  H18  C07  C06  111.28  3.000
 R6S  H17  C07  C06  111.31  3.000
 R6S  C08  C07  C06  103.09  3.000
 R6S  C36  C08  C09  119.68  3.000
 R6S  C09  C08  C07  130.15  3.000
 R6S  C36  C08  C07  110.12  3.000
 R6S  H19  C09  C08  120.26  3.000
 R6S  H19  C09  C10  119.63  3.000
 R6S  C08  C09  C10  120.09  3.000
 R6S  C35  C11  N12  117.48  3.000
 R6S  N12  C11  C10  121.79  3.000
 R6S  C35  C11  C10  120.70  3.000
 R6S  C34  C14  C15  122.79  3.000
 R6S  C15  C14  C13  114.29  3.000
 R6S  C34  C14  C13  122.92  3.000
 R6S  N18  C19  C25  124.41  3.000
 R6S  N18  C19  C20  117.67  3.000
 R6S  C25  C19  C20  117.88  3.000
 R6S  F24  C23  C25  116.34  3.000
 R6S  C25  C23  C22  125.25  3.000
 R6S  F24  C23  C22  118.41  3.000
 R6S  H20  C25  C23  119.58  3.000
 R6S  H20  C25  C19  121.54  3.000
 R6S  C23  C25  C19  118.89  3.000
 R6S  H22  C27  H21  106.55  3.000
 R6S  H22  C27  C28  108.42  3.000
 R6S  H21  C27  C28  109.52  3.000
 R6S  H22  C27  C26  108.49  3.000
 R6S  H21  C27  C26  111.34  3.000
 R6S  C28  C27  C26  112.32  3.000
 R6S  H24  C30  H23  106.12  3.000
 R6S  H24  C30  N29  110.59  3.000
 R6S  H23  C30  N29  108.70  3.000
 R6S  H24  C30  C31  110.92  3.000
 R6S  H23  C30  C31  108.66  3.000
 R6S  N29  C30  C31  111.65  3.000
 R6S  H26  C31  H25  106.23  3.000
 R6S  H26  C31  C30  109.49  3.000
 R6S  H25  C31  C30  107.79  3.000
 R6S  H26  C31  C26  110.94  3.000
 R6S  H25  C31  C26  107.40  3.000
 R6S  C30  C31  C26  114.59  3.000
 R6S  H32  C34  H31  107.46  3.000
 R6S  H32  C34  H30  107.25  3.000
 R6S  H31  C34  H30  107.17  3.000
 R6S  H32  C34  C14  111.93  3.000
 R6S  H31  C34  C14  110.55  3.000
 R6S  H30  C34  C14  112.23  3.000
 R6S  H33  C35  C36  122.13  3.000
 R6S  H33  C35  C11  119.51  3.000
 R6S  C36  C35  C11  118.37  3.000
 R6S  N05  C36  C35  129.65  3.000
 R6S  C35  C36  C08  121.34  3.000
 R6S  N05  C36  C08  108.99  3.000
 R6S  H36  C39  H35  107.76  3.000
 R6S  H36  C39  H34  108.89  3.000
 R6S  H35  C39  H34  107.67  3.000
 R6S  H36  C39  C02  112.10  3.000
 R6S  H35  C39  C02  108.07  3.000
 R6S  H34  C39  C02  112.16  3.000
 R6S  S04  N05  C36  127.55  3.000
 R6S  C36  N05  C06  109.80  3.000
 R6S  S04  N05  C06  122.32  3.000
 R6S  C17  N16  C15  115.18  3.000
 R6S  H37  N18  C19  115.77  3.000
 R6S  H37  N18  C17  113.25  3.000
 R6S  C19  N18  C17  130.80  3.000
 R6S  C32  N29  C30  111.06  3.000
 R6S  C30  N29  C28  110.56  3.000
 R6S  C32  N29  C28  111.67  3.000
 R6S  C17  N33  C13  117.90  3.000
 R6S  O38  S04  O37  118.54  3.000
 R6S  O37  S04  N05  108.24  3.000
 R6S  O38  S04  N05  105.66  3.000
 R6S  O37  S04  C02  108.42  3.000
 R6S  N05  S04  C02  107.31  3.000
 R6S  O38  S04  C02  108.16  3.000
 R6S  H29  C32  H28  107.72  3.000
 R6S  H29  C32  H27  107.61  3.000
 R6S  H28  C32  H27  107.80  3.000
 R6S  H29  C32  N29  113.24  3.000
 R6S  H28  C32  N29  110.16  3.000
 R6S  H27  C32  N29  110.12  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
 R6S  CONST_01  C36  C08  C09  C10     0.00   0.0  0
 R6S  CONST_02  C36  C35  C11  C10     0.00   0.0  0
 R6S  CONST_03  N16  C17  N33  C13     0.00   0.0  0
 R6S  CONST_04  N16  C15  C14  C13     0.00   0.0  0
 R6S  CONST_05  N33  C13  C14  C15     0.00   0.0  0
 R6S  CONST_06  N33  C17  N16  C15     0.00   0.0  0
 R6S  CONST_07  C14  C13  N33  C17     0.00   0.0  0
 R6S  CONST_08  C14  C15  N16  C17     0.00   0.0  0
 R6S  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 R6S  CONST_10  C23  C25  C19  C20     0.00   0.0  0
 R6S  CONST_11  C25  C23  C22  C21     0.00   0.0  0
 R6S  CONST_12  C25  C19  C20  C21     0.00   0.0  0
 R6S  CONST_13  C19  C25  C23  C22     0.00   0.0  0
 R6S  CONST_14  C19  C20  C21  C22     0.00   0.0  0
 R6S  CONST_15  C11  C35  C36  C08     0.00   0.0  0
 R6S  CONST_16  C11  C10  C09  C08     0.00   0.0  0
 R6S  CONST_17  C35  C36  C08  C09     0.00   0.0  0
 R6S  CONST_18  C35  C11  C10  C09     0.00   0.0  0
 R6S  CONST_19  C26  C22  C21  C20   180.00   0.0  0
 R6S  CONST_20  C25  C23  C22  C26   180.00   0.0  0
 R6S  CONST_21  C36  C35  C11  N12   180.00   0.0  0
 R6S  CONST_22  C09  C10  C11  N12   180.00   0.0  0
 R6S  CONST_23  C17  N33  C13  N12   180.00   0.0  0
 R6S  CONST_24  C15  C14  C13  N12   180.00   0.0  0
 R6S  CONST_25  N18  C17  N33  C13   180.00   0.0  0
 R6S  CONST_26  N18  C17  N16  C15   180.00   0.0  0
 R6S  CONST_27  F24  C23  C22  C21   180.00   0.0  0
 R6S  CONST_28  N18  C19  C20  C21   180.00   0.0  0
 R6S  CONST_29  F24  C23  C22  C26     0.00   0.0  0
 R6S  CONST_30  F24  C23  C25  C19   180.00   0.0  0
 R6S  CONST_31  N18  C19  C25  C23   180.00   0.0  0
 R6S  CONST_32  N33  C13  C14  C34   180.00   0.0  0
 R6S  CONST_33  N16  C15  C14  C34   180.00   0.0  0
 R6S  CONST_34  H33  C35  C11  C10   180.00   0.0  0
 R6S  CONST_35  H3   C15  C14  C13   180.00   0.0  0
 R6S  CONST_36  H20  C25  C19  C20   180.00   0.0  0
 R6S  CONST_37  H4   C20  C21  C22   180.00   0.0  0
 R6S  CONST_38  H5   C21  C22  C26     0.00   0.0  0
 R6S  CONST_39  H19  C09  C08  C07     0.00   0.0  0
 R6S  CONST_40  H1   C10  C09  C08   180.00   0.0  0
 R6S  Var_01    N29  C28  C27  C26    58.84  30.0  1
 R6S  Var_02    N29  C30  C31  C26   -51.86  30.0  1
 R6S  Var_03    C31  C30  N29  C28    58.39  30.0  1
 R6S  Var_04    C36  C08  C07  C06   -14.04  30.0  1
 R6S  Var_05    C08  C36  N05  C06    11.44  30.0  1
 R6S  Var_06    C36  N05  C06  C07   -19.72  30.0  1
 R6S  Var_07    N05  C06  C07  C08    19.65  30.0  1
 R6S  Var_08    C30  N29  C28  C27   -62.37  30.0  1
 R6S  Var_09    C13  N12  C11  C10   -45.64  30.0  2
 R6S  Var_10    C25  C19  N18  C17   -16.55  30.0  3
 R6S  Var_11    N33  C13  N12  C11    -2.08  30.0  2
 R6S  Var_12    N33  C17  N18  C19     0.13  30.0  1
 R6S  Var_13    C06  N05  S04  C02   -93.96  30.0  3
 R6S  Var_14    H30  C34  C14  C13    61.88  30.0  2
 R6S  Var_15    H27  C32  N29  C28  -177.30  30.0  3
 R6S  Var_16    N05  S04  C02  C01    57.34  30.0  3
 R6S  Var_17    H34  C39  C02  C01   178.48  30.0  3
 R6S  Var_18    H12  C03  C02  C01   -54.56  30.0  3
 R6S  Var_19    H9   C01  C02  C03    54.76  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
 R6S  chir_01  C26  C27  C31  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
 R6S  plan-1  N12  0.020
 R6S  plan-1  C13  0.020
 R6S  plan-1  C15  0.020
 R6S  plan-1  C17  0.020
 R6S  plan-1  C14  0.020
 R6S  plan-1  C34  0.020
 R6S  plan-1  N16  0.020
 R6S  plan-1  N18  0.020
 R6S  plan-1  N33  0.020
 R6S  plan-1  H3   0.020
 R6S  plan-2  C10  0.020
 R6S  plan-2  N12  0.020
 R6S  plan-2  C07  0.020
 R6S  plan-2  C08  0.020
 R6S  plan-2  C09  0.020
 R6S  plan-2  C11  0.020
 R6S  plan-2  C35  0.020
 R6S  plan-2  C36  0.020
 R6S  plan-2  N05  0.020
 R6S  plan-2  H1   0.020
 R6S  plan-2  H19  0.020
 R6S  plan-2  H33  0.020
 R6S  plan-3  C20  0.020
 R6S  plan-3  C21  0.020
 R6S  plan-3  C22  0.020
 R6S  plan-3  C26  0.020
 R6S  plan-3  C19  0.020
 R6S  plan-3  C23  0.020
 R6S  plan-3  C25  0.020
 R6S  plan-3  F24  0.020
 R6S  plan-3  N18  0.020
 R6S  plan-3  H4   0.020
 R6S  plan-3  H5   0.020
 R6S  plan-3  H20  0.020

