# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:20:42 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)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
 6TB  6TB  4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide  ligand  80  39  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6TB
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
 6TB  C10   C  CR6   0   0.420   -1.0923  -1.2081   0.4647
 6TB  C13   C  CR6   0   0.203   -0.6913   0.0330   0.9872
 6TB  C15   C  CH3   0  -0.536    1.0954   0.0795   2.6726
 6TB  C20   C  CR15  0  -0.080    5.6150   0.6478   1.2809
 6TB  C21   C  CH2   0  -0.455    5.2897  -0.2882   2.4590
 6TB  C22   C  CH2   0  -0.449    5.4823   0.6178   3.6694
 6TB  C24   C  CH2   0  -0.442    5.1834   2.0657   1.7426
 6TB  C26   C  CH2   0  -0.491    7.4002  -0.4274  -0.8490
 6TB  C28   C  C     0   0.569    5.6665   0.5425  -2.3943
 6TB  N02   N  NT    0  -0.410   -9.7413   1.1708  -0.3441
 6TB  C03   C  CH2   0  -0.278   -8.9607   1.3219  -1.5561
 6TB  C04   C  CH2   0  -0.459   -7.4731   1.4025  -1.2539
 6TB  C05   C  CH1   0  -0.057   -7.0190   0.1780  -0.4701
 6TB  N06   N  NH1   0  -0.667   -5.6120   0.3005  -0.1435
 6TB  C07   C  C     0   0.546   -4.8041  -0.7488   0.0662
 6TB  C08   C  CR6   0  -0.018   -3.3805  -0.4306   0.4128
 6TB  C09   C  CR16  0  -0.431   -2.4328  -1.4271   0.1789
 6TB  O11   O  O2    0  -0.456   -0.1206  -2.1113   0.2836
 6TB  C12   C  CH3   0  -0.439   -0.4502  -3.3583  -0.2955
 6TB  N14   N  NT    0  -0.565    0.6651   0.2693   1.3007
 6TB  C16   C  CR6   0   0.604    1.5843   0.3161   0.2916
 6TB  N17   N  N     0  -0.495    2.8660   0.2898   0.6469
 6TB  C18   C  CR6   0   0.530    3.7748   0.3500  -0.3135
 6TB  N19   N  NT    0  -0.531    5.0989   0.2818  -0.0323
 6TB  C23   C  CH2   0  -0.453    4.8335   1.9320   3.2305
 6TB  C25   C  CH1   0  -0.202    5.9103  -0.2762  -1.1226
 6TB  N29   N  NT    0  -0.557    4.3595   0.8117  -2.6273
 6TB  C30   C  CH3   0  -0.556    3.9430   1.4993  -3.8348
 6TB  O31   O  O     0  -0.474    6.5593   0.8847  -3.1495
 6TB  C32   C  CR6   0   0.165    3.3918   0.5048  -1.6622
 6TB  C33   C  CR16  0  -0.101    2.0363   0.5011  -1.9105
 6TB  N34   N  N     0  -0.468    1.1222   0.3963  -0.9523
 6TB  C35   C  CR16  0  -0.257   -1.6433   1.0024   1.2403
 6TB  C36   C  CR16  0  -0.340   -2.9861   0.7816   0.9636
 6TB  O37   O  O     0  -0.494   -5.1815  -1.9095  -0.0406
 6TB  C38   C  CH2   0  -0.431   -7.8931   0.0057   0.7691
 6TB  C39   C  CH2   0  -0.281   -9.3642  -0.0251   0.3848
 6TB  H151  H  HCH3  0   0.256    1.8351   0.8250   2.9558
 6TB  H153  H  HCH3  0   0.252    0.2335   0.1890   3.3258
 6TB  H152  H  HCH3  0   0.233    1.5313  -0.9094   2.8373
 6TB  H201  H  HCR5  0   0.270    6.6977   0.6696   1.1765
 6TB  H211  H  HCH2  0   0.251    4.2560  -0.6258   2.4051
 6TB  H212  H  HCH2  0   0.232    5.9332  -1.1694   2.4789
 6TB  H222  H  HCH2  0   0.231    5.0441   0.2102   4.5813
 6TB  H221  H  HCH2  0   0.217    6.5488   0.7689   3.8614
 6TB  H242  H  HCH2  0   0.235    6.0085   2.7632   1.5904
 6TB  H241  H  HCH2  0   0.239    4.3400   2.4439   1.1664
 6TB  H262  H  HCH2  0   0.264    7.8619  -0.6382  -1.8133
 6TB  H261  H  HCH2  0   0.245    7.8393   0.5163  -0.5172
 6TB  H011  H  HCH3  0   0.190  -11.4896   0.3719  -1.2759
 6TB  H013  H  HCH3  0   0.231  -11.7259   1.1317   0.3052
 6TB  H012  H  HCH3  0   0.231  -11.4276   2.1338  -1.1129
 6TB  H031  H  HCH2  0   0.238   -9.2767   2.2361  -2.0640
 6TB  H041  H  HCH2  0   0.247   -6.9152   1.4811  -2.1896
 6TB  H042  H  HCH2  0   0.227   -7.2682   2.3093  -0.6748
 6TB  H051  H  HCH1  0   0.238   -7.1383  -0.7035  -1.1073
 6TB  H061  H  HNH1  0   0.406   -5.2394   1.2333  -0.0714
 6TB  H091  H  HCR6  0   0.280   -2.7677  -2.3723  -0.2252
 6TB  H122  H  HCH3  0   0.230   -1.1506  -3.9240   0.3242
 6TB  H123  H  HCH3  0   0.231   -0.8763  -3.2425  -1.2952
 6TB  H121  H  HCH3  0   0.263    0.4789  -3.9168  -0.3727
 6TB  H232  H  HCH2  0   0.231    3.7503   1.8572   3.3474
 6TB  H231  H  HCH2  0   0.230    5.1641   2.7869   3.8216
 6TB  H251  H  HCH1  0   0.273    5.5298  -1.2866  -1.3403
 6TB  H273  H  HCH3  0   0.241    8.8380  -1.7159   0.1067
 6TB  H271  H  HCH3  0   0.233    7.4419  -1.3996   1.1194
 6TB  H272  H  HCH3  0   0.227    7.3022  -2.5027  -0.2409
 6TB  H302  H  HCH3  0   0.274    4.8180   1.8498  -4.3708
 6TB  H303  H  HCH3  0   0.254    3.3776   0.8362  -4.4900
 6TB  H301  H  HCH3  0   0.254    3.3187   2.3561  -3.5820
 6TB  H331  H  HCR6  0   0.276    1.6571   0.6185  -2.9201
 6TB  H351  H  HCR6  0   0.267   -1.3235   1.9478   1.6597
 6TB  H361  H  HCR6  0   0.255   -3.6982   1.5621   1.1968
 6TB  H381  H  HCH2  0   0.240   -7.6321  -0.9179   1.2890
 6TB  H382  H  HCH2  0   0.221   -7.7119   0.8351   1.4590
 6TB  H391  H  HCH2  0   0.237   -9.9767  -0.0904   1.2874
 6TB  H392  H  HCH2  0   0.187   -9.5729  -0.9399  -0.2001
 6TB  C27   C  CH3   0  -0.673    7.7581  -1.5693   0.0927
 6TB  H032  H  HCH2  0   0.188   -9.1420   0.4912  -2.2625
 6TB  C01   C  CH3   0  -0.516  -11.1581   1.1960  -0.6244

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
 6TB  C22  C23   single    1.530  0.020  1.530
 6TB  C22  C21   single    1.524  0.020  1.524
 6TB  C23  C24   single    1.534  0.020  1.534
 6TB  C21  C20   single    1.539  0.020  1.539
 6TB  C20  C24   single    1.552  0.020  1.552
 6TB  C20  N19   single    1.458  0.020  1.458
 6TB  N19  C25   single    1.469  0.020  1.469
 6TB  N19  C18   single    1.355  0.020  1.355
 6TB  C15  N14   single    1.450  0.020  1.450
 6TB  C25  C26   single    1.522  0.020  1.522
 6TB  C25  C28   single    1.532  0.020  1.532
 6TB  N17  C18   aromatic  1.324  0.020  1.324
 6TB  N17  C16   aromatic  1.330  0.020  1.330
 6TB  C18  C32   aromatic  1.411  0.020  1.411
 6TB  C26  C27   single    1.523  0.020  1.523
 6TB  C28  O31   double    1.218  0.020  1.218
 6TB  C28  N29   single    1.355  0.020  1.355
 6TB  N14  C16   single    1.366  0.020  1.366
 6TB  N14  C13   single    1.412  0.020  1.412
 6TB  C16  N34   aromatic  1.329  0.020  1.329
 6TB  C32  N29   single    1.401  0.020  1.401
 6TB  C32  C33   aromatic  1.378  0.020  1.378
 6TB  N29  C30   single    1.451  0.020  1.451
 6TB  C13  C35   aromatic  1.382  0.020  1.382
 6TB  C13  C10   aromatic  1.405  0.020  1.405
 6TB  C35  C36   aromatic  1.389  0.020  1.389
 6TB  N34  C33   aromatic  1.328  0.020  1.328
 6TB  O11  C10   single    1.339  0.020  1.339
 6TB  O11  C12   single    1.414  0.020  1.414
 6TB  C10  C09   aromatic  1.388  0.020  1.388
 6TB  C36  C08   aromatic  1.389  0.020  1.389
 6TB  C09  C08   aromatic  1.395  0.020  1.395
 6TB  C08  C07   single    1.499  0.020  1.499
 6TB  O37  C07   double    1.225  0.020  1.225
 6TB  C07  N06   single    1.341  0.020  1.341
 6TB  N06  C05   single    1.450  0.020  1.450
 6TB  C38  C05   single    1.526  0.020  1.526
 6TB  C38  C39   single    1.521  0.020  1.521
 6TB  C05  C04   single    1.523  0.020  1.523
 6TB  C39  N02   single    1.450  0.020  1.450
 6TB  C04  C03   single    1.520  0.020  1.520
 6TB  N02  C03   single    1.450  0.020  1.450
 6TB  N02  C01   single    1.444  0.020  1.444
 6TB  C15  H151  single    0.970  0.020  1.090
 6TB  C15  H153  single    0.970  0.020  1.090
 6TB  C15  H152  single    0.970  0.020  1.090
 6TB  C20  H201  single    0.970  0.020  1.090
 6TB  C21  H211  single    0.970  0.020  1.090
 6TB  C21  H212  single    0.970  0.020  1.090
 6TB  C22  H222  single    0.970  0.020  1.090
 6TB  C22  H221  single    0.970  0.020  1.090
 6TB  C24  H242  single    0.970  0.020  1.090
 6TB  C24  H241  single    0.970  0.020  1.090
 6TB  C26  H262  single    0.970  0.020  1.090
 6TB  C26  H261  single    0.970  0.020  1.090
 6TB  C01  H011  single    0.970  0.020  1.090
 6TB  C01  H013  single    0.970  0.020  1.090
 6TB  C01  H012  single    0.970  0.020  1.090
 6TB  C03  H032  single    0.970  0.020  1.090
 6TB  C03  H031  single    0.970  0.020  1.090
 6TB  C04  H041  single    0.970  0.020  1.090
 6TB  C04  H042  single    0.970  0.020  1.090
 6TB  C05  H051  single    0.970  0.020  1.090
 6TB  N06  H061  single    0.860  0.020  1.020
 6TB  C09  H091  single    0.930  0.020  1.080
 6TB  C12  H122  single    0.970  0.020  1.090
 6TB  C12  H123  single    0.970  0.020  1.090
 6TB  C12  H121  single    0.970  0.020  1.090
 6TB  C23  H232  single    0.970  0.020  1.090
 6TB  C23  H231  single    0.970  0.020  1.090
 6TB  C25  H251  single    0.970  0.020  1.090
 6TB  C27  H273  single    0.970  0.020  1.090
 6TB  C27  H271  single    0.970  0.020  1.090
 6TB  C27  H272  single    0.970  0.020  1.090
 6TB  C30  H302  single    0.970  0.020  1.090
 6TB  C30  H303  single    0.970  0.020  1.090
 6TB  C30  H301  single    0.970  0.020  1.090
 6TB  C33  H331  single    0.930  0.020  1.080
 6TB  C35  H351  single    0.930  0.020  1.080
 6TB  C36  H361  single    0.930  0.020  1.080
 6TB  C38  H381  single    0.970  0.020  1.090
 6TB  C38  H382  single    0.970  0.020  1.090
 6TB  C39  H391  single    0.970  0.020  1.090
 6TB  C39  H392  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
 6TB  O11   C10  C09   124.51  3.000
 6TB  C09   C10  C13   119.44  3.000
 6TB  O11   C10  C13   116.04  3.000
 6TB  C35   C13  N14   120.24  3.000
 6TB  C35   C13  C10   119.42  3.000
 6TB  N14   C13  C10   120.30  3.000
 6TB  H152  C15  H153  108.47  3.000
 6TB  H152  C15  H151  108.04  3.000
 6TB  H153  C15  H151  108.29  3.000
 6TB  H152  C15  N14   112.28  3.000
 6TB  H153  C15  N14   108.66  3.000
 6TB  H151  C15  N14   111.00  3.000
 6TB  H201  C20  N19   105.72  3.000
 6TB  H201  C20  C24   106.67  3.000
 6TB  N19   C20  C24   113.50  3.000
 6TB  H201  C20  C21   107.22  3.000
 6TB  N19   C20  C21   117.51  3.000
 6TB  C24   C20  C21   105.60  3.000
 6TB  H212  C21  H211  108.08  3.000
 6TB  H212  C21  C22   113.01  3.000
 6TB  H211  C21  C22   110.10  3.000
 6TB  H212  C21  C20   112.35  3.000
 6TB  H211  C21  C20   110.57  3.000
 6TB  C22   C21  C20   102.69  3.000
 6TB  H221  C22  H222  107.24  3.000
 6TB  H221  C22  C23   110.19  3.000
 6TB  H222  C22  C23   112.98  3.000
 6TB  H221  C22  C21   110.16  3.000
 6TB  H222  C22  C21   113.02  3.000
 6TB  C23   C22  C21   103.25  3.000
 6TB  H241  C24  H242  106.85  3.000
 6TB  H241  C24  C23   111.51  3.000
 6TB  H242  C24  C23   111.32  3.000
 6TB  H241  C24  C20   112.02  3.000
 6TB  H242  C24  C20   109.40  3.000
 6TB  C23   C24  C20   105.80  3.000
 6TB  H261  C26  H262  105.40  3.000
 6TB  H261  C26  C27   111.43  3.000
 6TB  H262  C26  C27   107.61  3.000
 6TB  H261  C26  C25   111.23  3.000
 6TB  H262  C26  C25   105.96  3.000
 6TB  C27   C26  C25   114.56  3.000
 6TB  O31   C28  N29   123.00  3.000
 6TB  N29   C28  C25   113.74  3.000
 6TB  O31   C28  C25   123.23  3.000
 6TB  C39   N02  C03   111.48  3.000
 6TB  C03   N02  C01   111.36  3.000
 6TB  C39   N02  C01   111.52  3.000
 6TB  H031  C03  H032  106.52  3.000
 6TB  H031  C03  C04   109.34  3.000
 6TB  H032  C03  C04   109.11  3.000
 6TB  H031  C03  N02   108.67  3.000
 6TB  H032  C03  N02   111.57  3.000
 6TB  C04   C03  N02   111.48  3.000
 6TB  H042  C04  H041  107.32  3.000
 6TB  H042  C04  C05   109.74  3.000
 6TB  H041  C04  C05   110.27  3.000
 6TB  H042  C04  C03   109.40  3.000
 6TB  H041  C04  C03   109.47  3.000
 6TB  C05   C04  C03   110.58  3.000
 6TB  H051  C05  C38   108.63  3.000
 6TB  H051  C05  N06   107.76  3.000
 6TB  C38   C05  N06   112.49  3.000
 6TB  H051  C05  C04   108.39  3.000
 6TB  C38   C05  C04   109.74  3.000
 6TB  N06   C05  C04   109.72  3.000
 6TB  H061  N06  C07   119.39  3.000
 6TB  H061  N06  C05   116.97  3.000
 6TB  C07   N06  C05   123.64  3.000
 6TB  O37   C07  C08   120.91  3.000
 6TB  O37   C07  N06   122.83  3.000
 6TB  C08   C07  N06   116.24  3.000
 6TB  C36   C08  C09   119.81  3.000
 6TB  C09   C08  C07   117.04  3.000
 6TB  C36   C08  C07   123.14  3.000
 6TB  H091  C09  C08   118.47  3.000
 6TB  H091  C09  C10   120.94  3.000
 6TB  C08   C09  C10   120.59  3.000
 6TB  C12   O11  C10   118.76  3.000
 6TB  H121  C12  H123  108.83  3.000
 6TB  H121  C12  H122  108.80  3.000
 6TB  H123  C12  H122  108.88  3.000
 6TB  H121  C12  O11   106.44  3.000
 6TB  H123  C12  O11   111.85  3.000
 6TB  H122  C12  O11   111.94  3.000
 6TB  C16   N14  C15   120.25  3.000
 6TB  C16   N14  C13   119.22  3.000
 6TB  C15   N14  C13   118.24  3.000
 6TB  N34   C16  N17   125.87  3.000
 6TB  N34   C16  N14   117.36  3.000
 6TB  N17   C16  N14   116.77  3.000
 6TB  C18   N17  C16   117.83  3.000
 6TB  C32   C18  N19   117.98  3.000
 6TB  C32   C18  N17   120.82  3.000
 6TB  N19   C18  N17   121.20  3.000
 6TB  C25   N19  C18   113.87  3.000
 6TB  C18   N19  C20   121.34  3.000
 6TB  C25   N19  C20   124.64  3.000
 6TB  H231  C23  H232  107.24  3.000
 6TB  H231  C23  C24   112.83  3.000
 6TB  H232  C23  C24   109.63  3.000
 6TB  H231  C23  C22   112.91  3.000
 6TB  H232  C23  C22   109.34  3.000
 6TB  C24   C23  C22   104.85  3.000
 6TB  H251  C25  N19   107.72  3.000
 6TB  H251  C25  C28   105.74  3.000
 6TB  N19   C25  C28   108.97  3.000
 6TB  H251  C25  C26   106.41  3.000
 6TB  C28   C25  C26   110.98  3.000
 6TB  N19   C25  C26   116.42  3.000
 6TB  C32   N29  C30   118.62  3.000
 6TB  C30   N29  C28   120.96  3.000
 6TB  C32   N29  C28   120.30  3.000
 6TB  H301  C30  H303  108.69  3.000
 6TB  H301  C30  H302  108.83  3.000
 6TB  H303  C30  H302  108.54  3.000
 6TB  H301  C30  N29   110.12  3.000
 6TB  H303  C30  N29   111.15  3.000
 6TB  H302  C30  N29   109.45  3.000
 6TB  C33   C32  N29   123.78  3.000
 6TB  C33   C32  C18   116.04  3.000
 6TB  N29   C32  C18   119.69  3.000
 6TB  H331  C33  N34   116.06  3.000
 6TB  H331  C33  C32   120.74  3.000
 6TB  N34   C33  C32   123.17  3.000
 6TB  C33   N34  C16   116.14  3.000
 6TB  H351  C35  C36   120.11  3.000
 6TB  H351  C35  C13   118.69  3.000
 6TB  C36   C35  C13   121.20  3.000
 6TB  H361  C36  C35   118.61  3.000
 6TB  H361  C36  C08   121.88  3.000
 6TB  C35   C36  C08   119.50  3.000
 6TB  H382  C38  H381  107.55  3.000
 6TB  H382  C38  C39   109.57  3.000
 6TB  H381  C38  C39   109.55  3.000
 6TB  H382  C38  C05   109.36  3.000
 6TB  H381  C38  C05   110.20  3.000
 6TB  C39   C38  C05   110.55  3.000
 6TB  H392  C39  H391  106.36  3.000
 6TB  H392  C39  C38   109.45  3.000
 6TB  H391  C39  C38   109.55  3.000
 6TB  H392  C39  N02   111.55  3.000
 6TB  H391  C39  N02   108.58  3.000
 6TB  C38   C39  N02   111.21  3.000
 6TB  H272  C27  H271  107.50  3.000
 6TB  H272  C27  H273  107.63  3.000
 6TB  H271  C27  H273  107.28  3.000
 6TB  H272  C27  C26   110.74  3.000
 6TB  H271  C27  C26   113.48  3.000
 6TB  H273  C27  C26   109.98  3.000
 6TB  H012  C01  H013  107.66  3.000
 6TB  H012  C01  H011  107.68  3.000
 6TB  H013  C01  H011  107.65  3.000
 6TB  H012  C01  N02   110.13  3.000
 6TB  H013  C01  N02   110.13  3.000
 6TB  H011  C01  N02   113.39  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
 6TB  CONST_01  C36   C35  C13  C10     0.00   0.0  0
 6TB  CONST_02  C36   C08  C09  C10     0.00   0.0  0
 6TB  CONST_03  C08   C36  C35  C13     0.00   0.0  0
 6TB  CONST_04  C08   C09  C10  C13     0.00   0.0  0
 6TB  CONST_05  C35   C13  C10  C09     0.00   0.0  0
 6TB  CONST_06  C35   C36  C08  C09     0.00   0.0  0
 6TB  CONST_07  C32   C18  N17  C16     0.00   0.0  0
 6TB  CONST_08  C32   C33  N34  C16     0.00   0.0  0
 6TB  CONST_09  C33   C32  C18  N17     0.00   0.0  0
 6TB  CONST_10  C33   N34  C16  N17     0.00   0.0  0
 6TB  CONST_11  N34   C16  N17  C18     0.00   0.0  0
 6TB  CONST_12  N34   C33  C32  C18     0.00   0.0  0
 6TB  CONST_13  C32   N29  C28  C25     0.00   0.0  0
 6TB  CONST_14  C07   C08  C09  C10   180.00   0.0  0
 6TB  CONST_15  C35   C36  C08  C07   180.00   0.0  0
 6TB  CONST_16  O11   C10  C09  C08   180.00   0.0  0
 6TB  CONST_17  N14   C13  C10  C09   180.00   0.0  0
 6TB  CONST_18  C35   C13  C10  O11   180.00   0.0  0
 6TB  CONST_19  C18   N17  C16  N14   180.00   0.0  0
 6TB  CONST_20  C33   N34  C16  N14   180.00   0.0  0
 6TB  CONST_21  C36   C35  C13  N14   180.00   0.0  0
 6TB  CONST_22  C30   N29  C28  C25   180.00   0.0  0
 6TB  CONST_23  C32   N29  C28  O31   180.00   0.0  0
 6TB  CONST_24  H351  C35  C13  C10   180.00   0.0  0
 6TB  CONST_25  H361  C36  C35  C13   180.00   0.0  0
 6TB  CONST_26  H091  C09  C10  C13   180.00   0.0  0
 6TB  CONST_27  H331  C33  N34  C16   180.00   0.0  0
 6TB  CONST_28  C08   C07  N06  C05   180.00   0.0  0
 6TB  CONST_29  O31   C28  N29  C30     0.00   0.0  0
 6TB  CONST_30  O37   C07  N06  C05     0.00   0.0  0
 6TB  CONST_31  H061  N06  C07  C08     0.00   0.0  0
 6TB  Var_01    C23   C22  C21  C20    42.29  30.0  1
 6TB  Var_02    C22   C23  C24  C20    17.52  30.0  1
 6TB  Var_03    N17   C18  N19  C20   -23.77  30.0  1
 6TB  Var_04    C24   C23  C22  C21   -37.32  30.0  1
 6TB  Var_05    C18   C32  N29  C28    21.46  30.0  1
 6TB  Var_06    C05   C38  C39  N02   -56.70  30.0  1
 6TB  Var_07    C05   C04  C03  N02    56.39  30.0  1
 6TB  Var_08    C38   C39  N02  C03    59.20  30.0  1
 6TB  Var_09    C39   N02  C03  C04   -59.09  30.0  1
 6TB  Var_10    C16   N14  C13  C10    66.65  30.0  2
 6TB  Var_11    N17   C16  N14  C13  -167.80  30.0  2
 6TB  Var_12    C36   C08  C07  N06    22.93  30.0  2
 6TB  Var_13    H302  C30  N29  C28    -8.06  30.0  3
 6TB  Var_14    H011  C01  N02  C03    62.17  30.0  3
 6TB  Var_15    H122  C12  O11  C10   -62.74  30.0  3
 6TB  Var_16    H151  C15  N14  C13  -142.92  30.0  3
 6TB  Var_17    H273  C27  C26  C25   170.63  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
 6TB  chir_01  C20  C21  C24  N19  positiv
 6TB  chir_02  C05  N06  C38  C04  negativ
 6TB  chir_03  C25  N19  C26  C28  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
 6TB  plan-1  C10   0.020
 6TB  plan-1  C13   0.020
 6TB  plan-1  C07   0.020
 6TB  plan-1  C08   0.020
 6TB  plan-1  C09   0.020
 6TB  plan-1  O11   0.020
 6TB  plan-1  N14   0.020
 6TB  plan-1  C35   0.020
 6TB  plan-1  C36   0.020
 6TB  plan-1  H091  0.020
 6TB  plan-1  H351  0.020
 6TB  plan-1  H361  0.020
 6TB  plan-2  N14   0.020
 6TB  plan-2  C16   0.020
 6TB  plan-2  N17   0.020
 6TB  plan-2  C18   0.020
 6TB  plan-2  N19   0.020
 6TB  plan-2  N29   0.020
 6TB  plan-2  C32   0.020
 6TB  plan-2  C33   0.020
 6TB  plan-2  N34   0.020
 6TB  plan-2  H331  0.020
 6TB  plan-3  C05   0.020
 6TB  plan-3  N06   0.020
 6TB  plan-3  C07   0.020
 6TB  plan-3  C08   0.020
 6TB  plan-3  O37   0.020
 6TB  plan-3  H061  0.020
 6TB  plan-4  C28   0.020
 6TB  plan-4  C25   0.020
 6TB  plan-4  N29   0.020
 6TB  plan-4  C30   0.020
 6TB  plan-4  O31   0.020
 6TB  plan-4  C32   0.020

