# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 06:17:55 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C@@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6
#
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
 3N6  3N6  N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide  ligand  101  54  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3N6
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
 3N6  N1    N   NH2   0  -0.801    5.0490   0.6701  -6.5049
 3N6  C2    C   CH2   0  -0.271    4.3980  -0.0001  -5.3885
 3N6  C3    C   CH2   0  -0.428    4.9451   0.4969  -4.0599
 3N6  C4    C   CH2   0  -0.424    4.2682  -0.1606  -2.8647
 3N6  C5    C   CH2   0  -0.420    4.8770   0.2871  -1.5439
 3N6  C6    C   CH1   0  -0.239    4.2146  -0.3539  -0.3147
 3N6  N8    N   NH1   0  -0.630    2.8808   0.1536  -0.1095
 3N6  C9    C   C     0   0.560    1.7544  -0.4989  -0.4295
 3N6  O10   O   O     0  -0.481    1.7198  -1.6171  -0.9187
 3N6  C11   C   CH1   0  -0.207    0.4878   0.3155  -0.1834
 3N6  C13   C   CH2   0  -0.527    0.3218   1.3535  -1.3214
 3N6  C14   C   CR6   0   0.120   -0.9383   2.1446  -1.1353
 3N6  C15   C   CR16  0  -0.277   -2.1352   1.7322  -1.7087
 3N6  C16   C   CR6   0  -0.198   -3.3112   2.4110  -1.4423
 3N6  BR17  BR  BR    0  -0.018   -4.9231   1.8260  -2.2209
 3N6  C18   C   CR6   0   0.436   -3.3456   3.5288  -0.6062
 3N6  O19   O   OH1   0  -0.593   -4.5201   4.1286  -0.4034
 3N6  C20   C   CR6   0  -0.216   -2.1284   3.9342  -0.0512
 3N6  BR21  BR  BR    0  -0.021   -2.0916   5.4421   1.0860
 3N6  C22   C   CR16  0  -0.258   -0.9493   3.2572  -0.3063
 3N6  N23   N   NH1   0  -0.690   -0.6448  -0.5564  -0.0929
 3N6  C24   C   C     0   0.754   -1.6843  -0.2969   0.7506
 3N6  O25   O   O     0  -0.531   -1.5787   0.5219   1.6565
 3N6  N26   N   NT    0  -0.496   -2.8246  -1.0310   0.5625
 3N6  C27   C   CH2   0  -0.300   -3.9731  -0.7512   1.4086
 3N6  C28   C   CH2   0  -0.430   -4.7224  -2.0321   1.7482
 3N6  C29   C   CH1   0  -0.067   -5.1431  -2.7356   0.4637
 3N6  C30   C   CH2   0  -0.424   -3.9275  -2.9905  -0.4240
 3N6  C31   C   CH2   0  -0.327   -3.1876  -1.6852  -0.6847
 3N6  N32   N   NR6   0  -0.518   -5.9887  -3.9082   0.6770
 3N6  C33   C   C     0  -0.307   -7.1494  -4.0412  -0.1974
 3N6  C34   C   CR66  0   0.017   -8.1991  -4.9019   0.4318
 3N6  C35   C   CR16  0  -0.314   -9.5582  -4.7370   0.2178
 3N6  C36   C   CR16  0  -0.265  -10.4721  -5.6250   0.7724
 3N6  C37   C   CR16  0  -0.262  -10.0150  -6.6793   1.5527
 3N6  C38   C   CR16  0  -0.322   -8.6585  -6.8423   1.7941
 3N6  C39   C   CR66  0   0.363   -7.7537  -5.9475   1.2325
 3N6  N40   N   NR16  0  -0.770   -6.3865  -6.0552   1.4423
 3N6  C41   C   CR6   0   0.692   -5.5126  -4.9948   1.3377
 3N6  O42   O   O     0  -0.518   -4.3986  -5.0694   1.8378
 3N6  C43   C   C     0   0.580    5.0379  -0.0348   0.9343
 3N6  O44   O   O     0  -0.492    4.6999   0.8885   1.6625
 3N6  N45   N   NT    0  -0.460    6.1418  -0.7705   1.1616
 3N6  C46   C   CH2   0  -0.320    7.0224  -0.4883   2.2768
 3N6  C47   C   CH2   0  -0.302    8.4171  -0.1503   1.7837
 3N6  N48   N   NT    0  -0.524    8.9427  -1.1899   0.9109
 3N6  C49   C   CH2   0  -0.298    8.0409  -1.5716  -0.1604
 3N6  C50   C   CH2   0  -0.337    6.6426  -1.8664   0.3598
 3N6  C51   C   CR6   0   0.486   10.2969  -1.2953   0.7197
 3N6  C52   C   CR16  0  -0.423   10.8573  -1.9476  -0.3943
 3N6  C53   C   CR16  0  -0.076   12.2298  -2.0614  -0.5061
 3N6  N54   N   N     0  -0.430   13.1074  -1.5844   0.3702
 3N6  C55   C   CR16  0  -0.076   12.5826  -0.9544   1.4165
 3N6  C56   C   CR16  0  -0.418   11.2313  -0.7772   1.6365
 3N6  HN1   H   HNH2  0   0.337    6.0256   0.4026  -6.5305
 3N6  HN1A  H   HNH2  0   0.345    4.6543   0.3372  -7.3753
 3N6  H2    H   HCH2  0   0.212    3.3269   0.2155  -5.4378
 3N6  H2A   H   HCH2  0   0.188    4.4901  -1.0960  -5.4203
 3N6  H3    H   HCH2  0   0.214    6.0233   0.3037  -4.0182
 3N6  H3A   H   HCH2  0   0.217    4.8238   1.5830  -4.0037
 3N6  H4    H   HCH2  0   0.224    3.1992   0.0693  -2.8859
 3N6  H4A   H   HCH2  0   0.221    4.3498  -1.2494  -2.9473
 3N6  H5    H   HCH2  0   0.239    5.9449   0.0519  -1.5491
 3N6  H5A   H   HCH2  0   0.243    4.8117   1.3748  -1.4446
 3N6  H6    H   HCH1  0   0.281    4.1307  -1.4321  -0.4588
 3N6  HN8   H   HNH1  0   0.400    2.8115   1.0485   0.3525
 3N6  H11   H   HCH1  0   0.293    0.5824   0.8495   0.7633
 3N6  H13   H   HCH2  0   0.267    1.1871   2.0189  -1.3358
 3N6  H13A  H   HCH2  0   0.269    0.3030   0.8306  -2.2811
 3N6  H15   H   HCR6  0   0.279   -2.1459   0.8729  -2.3669
 3N6  HO19  H   HOH1  0   0.482   -4.4445   4.8984   0.1749
 3N6  H22   H   HCR6  0   0.278   -0.0269   3.5931   0.1507
 3N6  HN23  H   HNH1  0   0.393   -0.7018  -1.2877  -0.7800
 3N6  H27   H   HCH2  0   0.265   -3.6404  -0.2623   2.3191
 3N6  H27A  H   HCH2  0   0.218   -4.6484  -0.0535   0.8931
 3N6  H28   H   HCH2  0   0.241   -4.0844  -2.6756   2.3529
 3N6  H28A  H   HCH2  0   0.242   -5.6044  -1.7785   2.3406
 3N6  H29   H   HCH1  0   0.240   -5.7838  -2.0307  -0.0770
 3N6  H30   H   HCH2  0   0.242   -3.2512  -3.7020   0.0501
 3N6  H30A  H   HCH2  0   0.246   -4.2402  -3.4117  -1.3823
 3N6  H31   H   HCH2  0   0.230   -3.8262  -1.0129  -1.2735
 3N6  H31A  H   HCH2  0   0.257   -2.3187  -1.9030  -1.2998
 3N6  H33   H   H     0   0.268   -7.5504  -3.0461  -0.3878
 3N6  H33A  H   H     0   0.256   -6.8550  -4.4559  -1.1706
 3N6  H35   H   HCR6  0   0.254   -9.9050  -3.9126  -0.3939
 3N6  H36   H   HCR6  0   0.254  -11.5311  -5.4948   0.5950
 3N6  H37   H   HCR6  0   0.259  -10.7181  -7.3778   1.9874
 3N6  H38   H   HCR6  0   0.267   -8.3057  -7.6576   2.4141
 3N6  HN40  H   HNR6  0   0.406   -6.0535  -6.8183   2.0120
 3N6  H46   H   HCH2  0   0.280    6.6343   0.3420   2.8591
 3N6  H46A  H   HCH2  0   0.257    7.0608  -1.3692   2.9242
 3N6  H47   H   HCH2  0   0.241    8.3995   0.8160   1.2633
 3N6  H47A  H   HCH2  0   0.272    9.0466  -0.0396   2.6617
 3N6  H49   H   HCH2  0   0.240    7.9996  -0.7933  -0.9351
 3N6  H49A  H   HCH2  0   0.272    8.3895  -2.4864  -0.6339
 3N6  H50   H   HCH2  0   0.271    6.6670  -2.7695   0.9774
 3N6  H50A  H   HCH2  0   0.279    5.9982  -2.0785  -0.4889
 3N6  H52   H   HCR6  0   0.273   10.2561  -2.3658  -1.1870
 3N6  H53   H   HCR6  0   0.257   12.6388  -2.5699  -1.3729
 3N6  H55   H   HCR6  0   0.257   13.2832  -0.5548   2.1425
 3N6  H56   H   HCR6  0   0.273   10.9344  -0.2449   2.5273

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
 3N6  N1    C2    single    1.456  0.020  1.456
 3N6  N1    HN1   single    0.890  0.020  1.040
 3N6  N1    HN1A  single    0.890  0.020  1.040
 3N6  C2    C3    single    1.520  0.020  1.520
 3N6  C2    H2    single    0.970  0.020  1.090
 3N6  C2    H2A   single    0.970  0.020  1.090
 3N6  C3    C4    single    1.523  0.020  1.523
 3N6  C3    H3    single    0.970  0.020  1.090
 3N6  C3    H3A   single    0.970  0.020  1.090
 3N6  C4    C5    single    1.522  0.020  1.522
 3N6  C4    H4    single    0.970  0.020  1.090
 3N6  C4    H4A   single    0.970  0.020  1.090
 3N6  C5    C6    single    1.536  0.020  1.536
 3N6  C5    H5    single    0.970  0.020  1.090
 3N6  C5    H5A   single    0.970  0.020  1.090
 3N6  N8    C6    single    1.442  0.020  1.442
 3N6  C6    C43   single    1.530  0.020  1.530
 3N6  C6    H6    single    0.970  0.020  1.090
 3N6  C9    N8    single    1.340  0.020  1.340
 3N6  N8    HN8   single    0.860  0.020  1.020
 3N6  C11   C9    single    1.526  0.020  1.526
 3N6  C9    O10   double    1.221  0.020  1.221
 3N6  C13   C11   single    1.549  0.020  1.549
 3N6  C11   N23   single    1.432  0.020  1.432
 3N6  C11   H11   single    0.970  0.020  1.090
 3N6  C14   C13   single    1.499  0.020  1.499
 3N6  C13   H13   single    0.970  0.020  1.090
 3N6  C13   H13A  single    0.970  0.020  1.090
 3N6  C15   C14   aromatic  1.390  0.020  1.390
 3N6  C14   C22   aromatic  1.388  0.020  1.388
 3N6  C16   C15   aromatic  1.384  0.020  1.384
 3N6  C15   H15   single    0.930  0.020  1.080
 3N6  BR17  C16   single    1.883  0.020  1.883
 3N6  C16   C18   aromatic  1.396  0.020  1.396
 3N6  O19   C18   single    1.334  0.020  1.334
 3N6  C18   C20   aromatic  1.398  0.020  1.398
 3N6  O19   HO19  single    0.850  0.020  0.980
 3N6  C20   C22   aromatic  1.383  0.020  1.383
 3N6  C20   BR21  single    1.889  0.020  1.889
 3N6  C22   H22   single    0.930  0.020  1.080
 3N6  N23   C24   single    1.364  0.020  1.364
 3N6  N23   HN23  single    0.860  0.020  1.020
 3N6  O25   C24   double    1.226  0.020  1.226
 3N6  C24   N26   single    1.369  0.020  1.369
 3N6  N26   C27   single    1.454  0.020  1.454
 3N6  N26   C31   single    1.454  0.020  1.454
 3N6  C27   C28   single    1.522  0.020  1.522
 3N6  C27   H27   single    0.970  0.020  1.090
 3N6  C27   H27A  single    0.970  0.020  1.090
 3N6  C28   C29   single    1.524  0.020  1.524
 3N6  C28   H28   single    0.970  0.020  1.090
 3N6  C28   H28A  single    0.970  0.020  1.090
 3N6  C29   C30   single    1.527  0.020  1.527
 3N6  C29   N32   single    1.461  0.020  1.461
 3N6  C29   H29   single    0.970  0.020  1.090
 3N6  C31   C30   single    1.523  0.020  1.523
 3N6  C30   H30   single    0.970  0.020  1.090
 3N6  C30   H30A  single    0.970  0.020  1.090
 3N6  C31   H31   single    0.970  0.020  1.090
 3N6  C31   H31A  single    0.970  0.020  1.090
 3N6  N32   C41   single    1.358  0.020  1.358
 3N6  N32   C33   single    1.459  0.020  1.459
 3N6  C33   C34   single    1.496  0.020  1.496
 3N6  C33   H33   single    0.970  0.020  1.090
 3N6  C33   H33A  single    0.970  0.020  1.090
 3N6  C39   C34   aromatic  1.390  0.020  1.390
 3N6  C34   C35   aromatic  1.386  0.020  1.386
 3N6  C35   C36   aromatic  1.390  0.020  1.390
 3N6  C35   H35   single    0.930  0.020  1.080
 3N6  C37   C36   aromatic  1.389  0.020  1.389
 3N6  C36   H36   single    0.930  0.020  1.080
 3N6  C38   C37   aromatic  1.387  0.020  1.387
 3N6  C37   H37   single    0.930  0.020  1.080
 3N6  C39   C38   aromatic  1.391  0.020  1.391
 3N6  C38   H38   single    0.930  0.020  1.080
 3N6  N40   C39   single    1.387  0.020  1.387
 3N6  C41   N40   single    1.378  0.020  1.378
 3N6  N40   HN40  single    0.890  0.020  1.040
 3N6  O42   C41   double    1.223  0.020  1.223
 3N6  O44   C43   double    1.223  0.020  1.223
 3N6  C43   N45   single    1.346  0.020  1.346
 3N6  N45   C46   single    1.449  0.020  1.449
 3N6  N45   C50   single    1.447  0.020  1.447
 3N6  C46   C47   single    1.517  0.020  1.517
 3N6  C46   H46   single    0.970  0.020  1.090
 3N6  C46   H46A  single    0.970  0.020  1.090
 3N6  C47   N48   single    1.456  0.020  1.456
 3N6  C47   H47   single    0.970  0.020  1.090
 3N6  C47   H47A  single    0.970  0.020  1.090
 3N6  C49   N48   single    1.451  0.020  1.451
 3N6  N48   C51   single    1.372  0.020  1.372
 3N6  C50   C49   single    1.521  0.020  1.521
 3N6  C49   H49   single    0.970  0.020  1.090
 3N6  C49   H49A  single    0.970  0.020  1.090
 3N6  C50   H50   single    0.970  0.020  1.090
 3N6  C50   H50A  single    0.970  0.020  1.090
 3N6  C51   C52   aromatic  1.407  0.020  1.407
 3N6  C51   C56   aromatic  1.408  0.020  1.408
 3N6  C52   C53   aromatic  1.382  0.020  1.382
 3N6  C52   H52   single    0.930  0.020  1.080
 3N6  C53   N54   aromatic  1.329  0.020  1.329
 3N6  C53   H53   single    0.930  0.020  1.080
 3N6  C55   N54   aromatic  1.329  0.020  1.329
 3N6  C56   C55   aromatic  1.381  0.020  1.381
 3N6  C55   H55   single    0.930  0.020  1.080
 3N6  C56   H56   single    0.930  0.020  1.080

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
 3N6  HN1A  N1   HN1   105.51  3.000
 3N6  HN1A  N1   C2    109.49  3.000
 3N6  HN1   N1   C2    109.20  3.000
 3N6  H2A   C2   H2    106.08  3.000
 3N6  H2A   C2   C3    108.71  3.000
 3N6  H2    C2   C3    109.11  3.000
 3N6  H2A   C2   N1    113.52  3.000
 3N6  H2    C2   N1    108.21  3.000
 3N6  C3    C2   N1    111.02  3.000
 3N6  H3A   C3   H3    106.38  3.000
 3N6  H3A   C3   C4    109.81  3.000
 3N6  H3    C3   C4    109.35  3.000
 3N6  H3A   C3   C2    109.23  3.000
 3N6  H3    C3   C2    109.24  3.000
 3N6  C4    C3   C2    112.63  3.000
 3N6  H4A   C4   H4    106.29  3.000
 3N6  H4A   C4   C5    109.16  3.000
 3N6  H4    C4   C5    110.25  3.000
 3N6  H4A   C4   C3    109.69  3.000
 3N6  H4    C4   C3    109.18  3.000
 3N6  C5    C4   C3    112.11  3.000
 3N6  H5A   C5   H5    105.82  3.000
 3N6  H5A   C5   C6    108.45  3.000
 3N6  H5    C5   C6    109.58  3.000
 3N6  H5A   C5   C4    110.32  3.000
 3N6  H5    C5   C4    108.86  3.000
 3N6  C6    C5   C4    113.53  3.000
 3N6  H6    C6   C43   110.82  3.000
 3N6  H6    C6   N8    107.19  3.000
 3N6  C43   C6   N8    107.95  3.000
 3N6  H6    C6   C5    109.87  3.000
 3N6  C43   C6   C5    109.52  3.000
 3N6  N8    C6   C5    111.46  3.000
 3N6  HN8   N8   C9    118.89  3.000
 3N6  HN8   N8   C6    116.15  3.000
 3N6  C9    N8   C6    124.89  3.000
 3N6  C11   C9   O10   122.00  3.000
 3N6  O10   C9   N8    124.42  3.000
 3N6  C11   C9   N8    113.53  3.000
 3N6  H11   C11  N23   108.16  3.000
 3N6  H11   C11  C13   108.59  3.000
 3N6  N23   C11  C13   111.69  3.000
 3N6  H11   C11  C9    109.22  3.000
 3N6  N23   C11  C9    109.98  3.000
 3N6  C13   C11  C9    109.15  3.000
 3N6  H13A  C13  H13   107.08  3.000
 3N6  H13A  C13  C14   110.30  3.000
 3N6  H13   C13  C14   110.25  3.000
 3N6  H13A  C13  C11   109.04  3.000
 3N6  H13   C13  C11   109.46  3.000
 3N6  C14   C13  C11   110.63  3.000
 3N6  C22   C14  C15   118.53  3.000
 3N6  C22   C14  C13   120.26  3.000
 3N6  C15   C14  C13   121.06  3.000
 3N6  H15   C15  C16   119.87  3.000
 3N6  H15   C15  C14   119.67  3.000
 3N6  C16   C15  C14   120.46  3.000
 3N6  C18   C16  BR17  118.37  3.000
 3N6  C18   C16  C15   121.93  3.000
 3N6  BR17  C16  C15   119.70  3.000
 3N6  C20   C18  O19   125.16  3.000
 3N6  C20   C18  C16   116.65  3.000
 3N6  O19   C18  C16   118.19  3.000
 3N6  HO19  O19  C18   112.36  3.000
 3N6  C22   C20  BR21  119.02  3.000
 3N6  BR21  C20  C18   119.18  3.000
 3N6  C22   C20  C18   121.81  3.000
 3N6  H22   C22  C20   119.76  3.000
 3N6  H22   C22  C14   119.62  3.000
 3N6  C20   C22  C14   120.62  3.000
 3N6  HN23  N23  C24   121.21  3.000
 3N6  HN23  N23  C11   116.40  3.000
 3N6  C24   N23  C11   121.74  3.000
 3N6  N26   C24  O25   122.11  3.000
 3N6  N26   C24  N23   116.60  3.000
 3N6  O25   C24  N23   121.24  3.000
 3N6  C31   N26  C27   112.86  3.000
 3N6  C31   N26  C24   124.53  3.000
 3N6  C27   N26  C24   118.35  3.000
 3N6  H27A  C27  H27   107.20  3.000
 3N6  H27A  C27  C28   109.65  3.000
 3N6  H27   C27  C28   110.04  3.000
 3N6  H27A  C27  N26   109.55  3.000
 3N6  H27   C27  N26   109.43  3.000
 3N6  C28   C27  N26   110.90  3.000
 3N6  H28A  C28  H28   108.00  3.000
 3N6  H28A  C28  C29   109.96  3.000
 3N6  H28   C28  C29   110.91  3.000
 3N6  H28A  C28  C27   108.85  3.000
 3N6  H28   C28  C27   109.43  3.000
 3N6  C29   C28  C27   109.66  3.000
 3N6  H29   C29  N32   104.48  3.000
 3N6  H29   C29  C30   106.63  3.000
 3N6  N32   C29  C30   114.31  3.000
 3N6  H29   C29  C28   106.29  3.000
 3N6  N32   C29  C28   114.03  3.000
 3N6  C30   C29  C28   110.32  3.000
 3N6  H30A  C30  H30   107.90  3.000
 3N6  H30A  C30  C31   108.63  3.000
 3N6  H30   C30  C31   109.42  3.000
 3N6  H30A  C30  C29   110.27  3.000
 3N6  H30   C30  C29   110.49  3.000
 3N6  C31   C30  C29   110.08  3.000
 3N6  H31A  C31  H31   106.51  3.000
 3N6  H31A  C31  C30   108.28  3.000
 3N6  H31   C31  C30   109.51  3.000
 3N6  H31A  C31  N26   112.08  3.000
 3N6  H31   C31  N26   109.23  3.000
 3N6  C30   C31  N26   111.10  3.000
 3N6  C41   N32  C33   119.84  3.000
 3N6  C33   N32  C29   116.48  3.000
 3N6  C41   N32  C29   120.68  3.000
 3N6  H33A  C33  H33   106.78  3.000
 3N6  H33A  C33  C34   110.10  3.000
 3N6  H33   C33  C34   109.92  3.000
 3N6  H33A  C33  N32   110.62  3.000
 3N6  H33   C33  N32   108.32  3.000
 3N6  C34   C33  N32   111.01  3.000
 3N6  C39   C34  C35   119.52  3.000
 3N6  C35   C34  C33   123.69  3.000
 3N6  C39   C34  C33   116.75  3.000
 3N6  H35   C35  C36   120.06  3.000
 3N6  H35   C35  C34   119.45  3.000
 3N6  C36   C35  C34   120.49  3.000
 3N6  H36   C36  C37   120.37  3.000
 3N6  H36   C36  C35   120.10  3.000
 3N6  C37   C36  C35   119.52  3.000
 3N6  H37   C37  C38   119.31  3.000
 3N6  H37   C37  C36   120.12  3.000
 3N6  C38   C37  C36   120.57  3.000
 3N6  H38   C38  C39   120.23  3.000
 3N6  H38   C38  C37   120.42  3.000
 3N6  C39   C38  C37   119.35  3.000
 3N6  N40   C39  C38   122.01  3.000
 3N6  N40   C39  C34   117.46  3.000
 3N6  C38   C39  C34   120.53  3.000
 3N6  HN40  N40  C41   114.56  3.000
 3N6  HN40  N40  C39   117.99  3.000
 3N6  C41   N40  C39   123.62  3.000
 3N6  O42   C41  N40   119.97  3.000
 3N6  O42   C41  N32   124.54  3.000
 3N6  N40   C41  N32   115.49  3.000
 3N6  N45   C43  O44   122.59  3.000
 3N6  N45   C43  C6    117.73  3.000
 3N6  O44   C43  C6    119.65  3.000
 3N6  C50   N45  C46   111.33  3.000
 3N6  C50   N45  C43   127.17  3.000
 3N6  C46   N45  C43   121.47  3.000
 3N6  H46A  C46  H46   108.12  3.000
 3N6  H46A  C46  C47   109.84  3.000
 3N6  H46   C46  C47   109.41  3.000
 3N6  H46A  C46  N45   108.67  3.000
 3N6  H46   C46  N45   110.16  3.000
 3N6  C47   C46  N45   110.60  3.000
 3N6  H47A  C47  H47   107.63  3.000
 3N6  H47A  C47  N48   110.38  3.000
 3N6  H47   C47  N48   110.50  3.000
 3N6  H47A  C47  C46   107.02  3.000
 3N6  H47   C47  C46   109.60  3.000
 3N6  N48   C47  C46   111.57  3.000
 3N6  C51   N48  C49   119.36  3.000
 3N6  C51   N48  C47   119.67  3.000
 3N6  C49   N48  C47   113.96  3.000
 3N6  H49A  C49  H49   107.51  3.000
 3N6  H49A  C49  C50   106.30  3.000
 3N6  H49   C49  C50   110.11  3.000
 3N6  H49A  C49  N48   110.09  3.000
 3N6  H49   C49  N48   110.94  3.000
 3N6  C50   C49  N48   111.70  3.000
 3N6  H50A  C50  H50   107.04  3.000
 3N6  H50A  C50  C49   108.42  3.000
 3N6  H50   C50  C49   109.42  3.000
 3N6  H50A  C50  N45   112.04  3.000
 3N6  H50   C50  N45   108.66  3.000
 3N6  C49   C50  N45   111.15  3.000
 3N6  C56   C51  C52   114.94  3.000
 3N6  C56   C51  N48   122.42  3.000
 3N6  C52   C51  N48   122.62  3.000
 3N6  H52   C52  C53   117.51  3.000
 3N6  H52   C52  C51   122.63  3.000
 3N6  C53   C52  C51   119.85  3.000
 3N6  H53   C53  N54   116.49  3.000
 3N6  H53   C53  C52   118.53  3.000
 3N6  N54   C53  C52   124.97  3.000
 3N6  C55   N54  C53   115.37  3.000
 3N6  H55   C55  C56   118.56  3.000
 3N6  H55   C55  N54   116.50  3.000
 3N6  C56   C55  N54   124.94  3.000
 3N6  H56   C56  C55   117.65  3.000
 3N6  H56   C56  C51   122.44  3.000
 3N6  C55   C56  C51   119.91  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
 3N6  CONST_01  C18   C16  C15  C14      0.00   0.0  0
 3N6  CONST_02  C18   C20  C22  C14      0.00   0.0  0
 3N6  CONST_03  C20   C22  C14  C15      0.00   0.0  0
 3N6  CONST_04  C20   C18  C16  C15      0.00   0.0  0
 3N6  CONST_05  C22   C14  C15  C16      0.00   0.0  0
 3N6  CONST_06  C22   C20  C18  C16      0.00   0.0  0
 3N6  CONST_07  C37   C38  C39  C34      0.00   0.0  0
 3N6  CONST_08  C37   C36  C35  C34      0.00   0.0  0
 3N6  CONST_09  C38   C39  C34  C35      0.00   0.0  0
 3N6  CONST_10  C38   C37  C36  C35      0.00   0.0  0
 3N6  CONST_11  C39   C34  C35  C36      0.00   0.0  0
 3N6  CONST_12  C39   C38  C37  C36      0.00   0.0  0
 3N6  CONST_13  N54   C53  C52  C51      0.00   0.0  0
 3N6  CONST_14  N54   C55  C56  C51      0.00   0.0  0
 3N6  CONST_15  C55   C56  C51  C52      0.00   0.0  0
 3N6  CONST_16  C55   N54  C53  C52      0.00   0.0  0
 3N6  CONST_17  C56   C51  C52  C53      0.00   0.0  0
 3N6  CONST_18  C56   C55  N54  C53      0.00   0.0  0
 3N6  CONST_19  C53   C52  C51  N48    180.00   0.0  0
 3N6  CONST_20  C55   C56  C51  N48    180.00   0.0  0
 3N6  CONST_21  N40   C41  N32  C29    180.00   0.0  0
 3N6  CONST_24  C16   C15  C14  C13    180.00   0.0  0
 3N6  CONST_25  C20   C22  C14  C13    180.00   0.0  0
 3N6  CONST_26  BR17  C16  C15  C14    180.00   0.0  0
 3N6  CONST_27  BR21  C20  C22  C14    180.00   0.0  0
 3N6  CONST_28  O19   C18  C16  C15    180.00   0.0  0
 3N6  CONST_29  BR21  C20  C18  C16    180.00   0.0  0
 3N6  CONST_30  C20   C18  C16  BR17   180.00   0.0  0
 3N6  CONST_31  C22   C20  C18  O19    180.00   0.0  0
 3N6  CONST_32  O42   C41  N32  C29      0.00   0.0  0
 3N6  CONST_35  H22   C22  C14  C15    180.00   0.0  0
 3N6  CONST_36  H15   C15  C16  C18    180.00   0.0  0
 3N6  CONST_37  H35   C35  C34  C33      0.00   0.0  0
 3N6  CONST_38  H38   C38  C39  C34    180.00   0.0  0
 3N6  CONST_39  H36   C36  C35  C34    180.00   0.0  0
 3N6  CONST_40  H37   C37  C36  C35    180.00   0.0  0
 3N6  CONST_41  H52   C52  C51  N48      0.00   0.0  0
 3N6  CONST_42  H56   C56  C51  N48      0.00   0.0  0
 3N6  CONST_43  H53   C53  C52  C51    180.00   0.0  0
 3N6  CONST_44  H55   C55  C56  C51    180.00   0.0  0
 3N6  CONST_45  HN40  N40  C41  N32    180.00   0.0  0
 3N6  CONST_46  C46   N45  C43  C6     180.00   0.0  0
 3N6  CONST_47  C50   N45  C43  C6       0.00   0.0  0
 3N6  CONST_48  C27   N26  C24  O25      0.00   0.0  0
 3N6  CONST_50  C46   N45  C43  O44      0.00   0.0  0
 3N6  CONST_51  C50   N45  C43  O44    180.00   0.0  0
 3N6  CONST_52  C27   N26  C24  N23    180.00   0.0  0
 3N6  CONST_54  N26   C24  N23  C11    180.00   0.0  0
 3N6  CONST_55  HN23  N23  C24  N26      0.00   0.0  0
 3N6  CONST_56  C11   C9   N8   C6     180.00   0.0  0
 3N6  CONST_57  O10   C9   N8   C6       0.00   0.0  0
 3N6  CONST_59  HN8   N8   C9   O10    180.00   0.0  0
 3N6  Var_01    C29   C28  C27  N26    -56.83  30.0  1
 3N6  Var_02    C29   C30  C31  N26     55.32  30.0  1
 3N6  Var_03    C30   C31  N26  C27    -57.78  30.0  1
 3N6  Var_04    C31   N26  C27  C28     58.59  30.0  1
 3N6  Var_05    N48   C47  C46  N45    -54.09  30.0  1
 3N6  Var_06    N48   C49  C50  N45     52.58  30.0  1
 3N6  Var_07    C49   C50  N45  C46    -57.67  30.0  1
 3N6  Var_08    C49   N48  C47  C46     50.63  30.0  1
 3N6  Var_09    C50   N45  C46  C47     58.36  30.0  1
 3N6  Var_10    C50   C49  N48  C47    -49.73  30.0  1
 3N6  Var_11    C52   C51  N48  C47   -158.87  30.0  2
 3N6  Var_12    H33   C33  N32  C29    -36.22  30.0  1
 3N6  Var_13    C15   C14  C13  C11    -91.05  30.0  2
 3N6  Var_14    C4    C3   C2   N1     178.82  30.0  3
 3N6  Var_15    C5    C4   C3   C2     176.81  30.0  3
 3N6  Var_16    C6    C5   C4   C3     179.82  30.0  3
 3N6  Var_17    HN1   N1   C2   C3      66.14  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
 3N6  chir_01  C6   C5   N8   C43  positiv
 3N6  chir_02  C11  N23  C9   C13  negativ
 3N6  chir_03  C29  N32  C28  C30  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
 3N6  plan-1  C13   0.020
 3N6  plan-1  C14   0.020
 3N6  plan-1  C15   0.020
 3N6  plan-1  C16   0.020
 3N6  plan-1  BR17  0.020
 3N6  plan-1  C18   0.020
 3N6  plan-1  O19   0.020
 3N6  plan-1  C20   0.020
 3N6  plan-1  BR21  0.020
 3N6  plan-1  C22   0.020
 3N6  plan-1  H15   0.020
 3N6  plan-1  H22   0.020
 3N6  plan-2  C29   0.020
 3N6  plan-2  N32   0.020
 3N6  plan-2  C33   0.020
 3N6  plan-2  C34   0.020
 3N6  plan-2  C35   0.020
 3N6  plan-2  C36   0.020
 3N6  plan-2  C37   0.020
 3N6  plan-2  C38   0.020
 3N6  plan-2  C39   0.020
 3N6  plan-2  N40   0.020
 3N6  plan-2  C41   0.020
 3N6  plan-2  O42   0.020
 3N6  plan-2  H35   0.020
 3N6  plan-2  H36   0.020
 3N6  plan-2  H37   0.020
 3N6  plan-2  H38   0.020
 3N6  plan-2  HN40  0.020
 3N6  plan-3  N48   0.020
 3N6  plan-3  C51   0.020
 3N6  plan-3  C52   0.020
 3N6  plan-3  C53   0.020
 3N6  plan-3  N54   0.020
 3N6  plan-3  C55   0.020
 3N6  plan-3  C56   0.020
 3N6  plan-3  H52   0.020
 3N6  plan-3  H53   0.020
 3N6  plan-3  H55   0.020
 3N6  plan-3  H56   0.020
 3N6  plan-4  C11   0.020
 3N6  plan-4  N23   0.020
 3N6  plan-4  C24   0.020
 3N6  plan-4  O25   0.020
 3N6  plan-4  N26   0.020
 3N6  plan-4  C27   0.020
 3N6  plan-4  C31   0.020
 3N6  plan-4  HN23  0.020
 3N6  plan-5  C6    0.020
 3N6  plan-5  C43   0.020
 3N6  plan-5  O44   0.020
 3N6  plan-5  N45   0.020
 3N6  plan-5  C46   0.020
 3N6  plan-5  C50   0.020
 3N6  plan-6  C6    0.020
 3N6  plan-6  N8    0.020
 3N6  plan-6  C9    0.020
 3N6  plan-6  O10   0.020
 3N6  plan-6  C11   0.020
 3N6  plan-6  HN8   0.020

