# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:31:18 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6
#
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
 P39  P39  5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide  ligand  79  44  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P39
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
 P39  C18   C  CR16  0  -0.238   -9.7486   2.8637  -2.7558
 P39  C17   C  CR16  0  -0.321   -9.3844   1.6081  -2.2853
 P39  C16   C  CR6   0   0.123   -9.0702   1.4151  -0.9443
 P39  C15   C  CH3   0  -0.651   -9.5928  -0.4496   0.6698
 P39  C19   C  CR16  0  -0.267   -9.7961   3.9452  -1.8874
 P39  C20   C  CR16  0  -0.239   -9.4807   3.7634  -0.5466
 P39  C21   C  CR16  0  -0.303   -9.1242   2.5066  -0.0788
 P39  C23   C  CR6   0   0.317    0.4052  -2.5729   0.4398
 P39  C24   C  CR6   0   0.048    0.6795  -3.9451   0.3802
 P39  C34   C  CR16  0  -0.361    6.9901   0.3371  -0.0740
 P39  C27   C  CR6   0   0.386    2.7652  -2.0527   0.4904
 P39  C33   C  CR6   0  -0.025    5.7841   0.1918   0.5963
 P39  N1    N  N     0  -0.365   -3.4662   0.0334   1.7272
 P39  N2    N  N     0  -0.276   -2.7670   0.7647   2.6186
 P39  C3    C  CR16  0   0.066   -1.5136   0.4509   2.6744
 P39  N4    N  N     0  -0.483   -0.8492  -0.4893   1.9743
 P39  C5    C  CR6   0   0.479   -1.5378  -1.2010   1.1120
 P39  C6    C  CR56  0   0.335   -2.9364  -0.9695   0.9335
 P39  C7    C  CR5   0  -0.043   -3.9655  -1.5023   0.1678
 P39  C8    C  CR5   0  -0.129   -5.1234  -0.7782   0.5285
 P39  C9    C  CR15  0  -0.042   -4.7766   0.1609   1.4915
 P39  N13   N  NH1   0  -0.656   -7.2803   0.0883  -0.0100
 P39  C14   C  CH1   0  -0.145   -8.6721   0.0475  -0.4420
 P39  N22   N  NH1   0  -0.785   -0.9424  -2.1743   0.3980
 P39  C25   C  CR16  0  -0.295    2.0141  -4.3259   0.3722
 P39  C26   C  CR16  0  -0.314    3.0579  -3.4140   0.4317
 P39  C28   C  CR16  0  -0.391    1.4323  -1.6428   0.4863
 P39  C29   C  CH3   0  -0.759   -0.4222  -4.9625   0.3382
 P39  N30   N  NH1   0  -0.765    3.7210  -1.0334   0.5563
 P39  C31   C  C     0   0.525    5.0709  -1.1150   0.4512
 P39  O32   O  O     0  -0.462    5.6773  -2.1514   0.2393
 P39  C35   C  CR6   0   0.402    7.7266   1.5272  -0.0048
 P39  C36   C  CR16  0  -0.354    7.2113   2.5620   0.7871
 P39  C37   C  CR16  0  -0.228    6.0108   2.4077   1.4643
 P39  C38   C  CR16  0  -0.336    5.2857   1.2318   1.3807
 P39  N39   N  NT    0  -0.526    8.9040   1.6638  -0.7315
 P39  C40   C  CH2   0  -0.324    9.8552   0.5601  -0.7017
 P39  C41   C  CH2   0  -0.187   10.8665   0.7086  -1.8205
 P39  O42   O  O2    0  -0.481   11.5307   1.9497  -1.7565
 P39  C43   C  CH2   0  -0.185   10.6025   3.0057  -1.8368
 P39  C44   C  CH2   0  -0.330    9.5731   2.9504  -0.7225
 P39  H18   H  HCR6  0   0.258   -9.9912   2.9961  -3.8022
 P39  H17   H  HCR6  0   0.255   -9.3451   0.7696  -2.9702
 P39  H15   H  HCH3  0   0.237  -10.6182  -0.5166   0.3057
 P39  H15A  H  HCH3  0   0.242   -9.2893  -1.4403   1.0070
 P39  H15B  H  HCH3  0   0.228   -9.5813   0.2217   1.5290
 P39  H19   H  HCR6  0   0.258  -10.0770   4.9244  -2.2525
 P39  H20   H  HCR6  0   0.258   -9.5147   4.6006   0.1383
 P39  H21   H  HCR6  0   0.258   -8.8897   2.3822   0.9722
 P39  H3    H  HCR6  0   0.278   -0.9286   1.0229   3.3838
 P39  H9    H  HCR5  0   0.304   -5.3701   0.8748   2.0393
 P39  HN13  H  HNH1  0   0.407   -6.8655   0.9902   0.1627
 P39  H14   H  HCH1  0   0.264   -8.7375  -0.6517  -1.2787
 P39  HN22  H  HNH1  0   0.435   -1.5417  -2.7376  -0.1827
 P39  H25   H  HCR6  0   0.255    2.2540  -5.3813   0.3286
 P39  H26   H  HCR6  0   0.280    4.0734  -3.7722   0.4315
 P39  H28   H  HCR6  0   0.281    1.1997  -0.5873   0.5180
 P39  H29   H  HCH3  0   0.248   -1.0048  -4.9070  -0.5856
 P39  H29A  H  HCH3  0   0.265   -0.0162  -5.9707   0.3939
 P39  H29B  H  HCH3  0   0.254   -1.1193  -4.8394   1.1689
 P39  HN30  H  HNH1  0   0.424    3.3344  -0.1045   0.6259
 P39  H36   H  HCR6  0   0.276    7.7455   3.4951   0.8976
 P39  H37   H  HCR6  0   0.263    5.6487   3.2179   2.0837
 P39  H38   H  HCR6  0   0.260    4.3706   1.1290   1.9493
 P39  H40   H  HCH2  0   0.226   10.3744   0.5244   0.2671
 P39  H40A  H  HCH2  0   0.261    9.3463  -0.3928  -0.8318
 P39  H41   H  HCH2  0   0.243   11.6203  -0.0751  -1.7385
 P39  H41A  H  HCH2  0   0.206   10.3584   0.5935  -2.7881
 P39  H43   H  HCH2  0   0.244   11.1594   3.9415  -1.7734
 P39  H43A  H  HCH2  0   0.206   10.0832   2.9864  -2.8054
 P39  H44   H  HCH2  0   0.258    8.8491   3.7461  -0.9030
 P39  H44A  H  HCH2  0   0.223   10.0528   3.1555   0.2464
 P39  C11   C  C     0   0.499   -6.4953  -1.0040   0.0250
 P39  C10   C  CH3   0  -0.826   -3.8510  -2.5846  -0.8580
 P39  O12   O  O     0  -0.494   -6.8866  -2.1123  -0.3223
 P39  H34   H  HCR6  0   0.267    7.3403  -0.4829  -0.6860
 P39  H10   H  HCH3  0   0.253   -3.6869  -3.5639  -0.4010
 P39  H10A  H  HCH3  0   0.282   -4.7590  -2.6639  -1.4473
 P39  H10B  H  HCH3  0   0.250   -3.0352  -2.3953  -1.5579

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
 P39  C19  C18   aromatic  1.388  0.020  1.388
 P39  C18  C17   aromatic  1.389  0.020  1.389
 P39  C18  H18   single    0.930  0.020  1.080
 P39  C17  C16   aromatic  1.391  0.020  1.391
 P39  C17  H17   single    0.930  0.020  1.080
 P39  C21  C16   aromatic  1.394  0.020  1.394
 P39  C16  C14   single    1.510  0.020  1.510
 P39  C15  C14   single    1.527  0.020  1.527
 P39  C15  H15   single    0.970  0.020  1.090
 P39  C15  H15A  single    0.970  0.020  1.090
 P39  C15  H15B  single    0.970  0.020  1.090
 P39  C19  C20   aromatic  1.389  0.020  1.389
 P39  C19  H19   single    0.930  0.020  1.080
 P39  C20  C21   aromatic  1.388  0.020  1.388
 P39  C20  H20   single    0.930  0.020  1.080
 P39  C21  H21   single    0.930  0.020  1.080
 P39  N22  C23   single    1.406  0.020  1.406
 P39  C23  C24   aromatic  1.401  0.020  1.401
 P39  C23  C28   aromatic  1.386  0.020  1.386
 P39  C29  C24   single    1.500  0.020  1.500
 P39  C24  C25   aromatic  1.388  0.020  1.388
 P39  N13  C11   single    1.346  0.020  1.346
 P39  C11  O12   double    1.226  0.020  1.226
 P39  C11  C8    single    1.479  0.020  1.479
 P39  C33  C34   aromatic  1.387  0.020  1.387
 P39  C34  C35   aromatic  1.401  0.020  1.401
 P39  C34  H34   single    0.930  0.020  1.080
 P39  C28  C27   aromatic  1.394  0.020  1.394
 P39  C27  C26   aromatic  1.394  0.020  1.394
 P39  C27  N30   single    1.399  0.020  1.399
 P39  C31  C33   single    1.496  0.020  1.496
 P39  C33  C38   aromatic  1.395  0.020  1.395
 P39  C9   N1    aromatic  1.338  0.020  1.338
 P39  N1   N2    aromatic  1.348  0.020  1.348
 P39  N1   C6    aromatic  1.384  0.020  1.384
 P39  N2   C3    aromatic  1.293  0.020  1.293
 P39  C3   N4    aromatic  1.347  0.020  1.347
 P39  C3   H3    single    0.930  0.020  1.080
 P39  C5   N4    aromatic  1.313  0.020  1.313
 P39  C6   C5    aromatic  1.429  0.020  1.429
 P39  C5   N22   single    1.346  0.020  1.346
 P39  C7   C6    aromatic  1.389  0.020  1.389
 P39  C8   C7    aromatic  1.412  0.020  1.412
 P39  C7   C10   single    1.496  0.020  1.496
 P39  C9   C8    aromatic  1.389  0.020  1.389
 P39  C9   H9    single    0.930  0.020  1.080
 P39  C10  H10   single    0.970  0.020  1.090
 P39  C10  H10A  single    0.970  0.020  1.090
 P39  C10  H10B  single    0.970  0.020  1.090
 P39  C14  N13   single    1.458  0.020  1.458
 P39  N13  HN13  single    0.860  0.020  1.020
 P39  C14  H14   single    0.970  0.020  1.090
 P39  N22  HN22  single    0.860  0.020  1.020
 P39  C25  C26   aromatic  1.387  0.020  1.387
 P39  C25  H25   single    0.930  0.020  1.080
 P39  C26  H26   single    0.930  0.020  1.080
 P39  C28  H28   single    0.930  0.020  1.080
 P39  C29  H29   single    0.970  0.020  1.090
 P39  C29  H29A  single    0.970  0.020  1.090
 P39  C29  H29B  single    0.970  0.020  1.090
 P39  N30  C31   single    1.356  0.020  1.356
 P39  N30  HN30  single    0.860  0.020  1.020
 P39  O32  C31   double    1.219  0.020  1.219
 P39  C35  C36   aromatic  1.401  0.020  1.401
 P39  C35  N39   single    1.390  0.020  1.390
 P39  C37  C36   aromatic  1.387  0.020  1.387
 P39  C36  H36   single    0.930  0.020  1.080
 P39  C38  C37   aromatic  1.384  0.020  1.384
 P39  C37  H37   single    0.930  0.020  1.080
 P39  C38  H38   single    0.930  0.020  1.080
 P39  C40  N39   single    1.457  0.020  1.457
 P39  N39  C44   single    1.450  0.020  1.450
 P39  C40  C41   single    1.515  0.020  1.515
 P39  C40  H40   single    0.970  0.020  1.090
 P39  C40  H40A  single    0.970  0.020  1.090
 P39  C41  O42   single    1.409  0.020  1.409
 P39  C41  H41   single    0.970  0.020  1.090
 P39  C41  H41A  single    0.970  0.020  1.090
 P39  O42  C43   single    1.408  0.020  1.408
 P39  C44  C43   single    1.518  0.020  1.518
 P39  C43  H43   single    0.970  0.020  1.090
 P39  C43  H43A  single    0.970  0.020  1.090
 P39  C44  H44   single    0.970  0.020  1.090
 P39  C44  H44A  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
 P39  H18   C18  C19   120.13  3.000
 P39  H18   C18  C17   119.78  3.000
 P39  C19   C18  C17   120.09  3.000
 P39  H17   C17  C16   119.60  3.000
 P39  H17   C17  C18   119.66  3.000
 P39  C16   C17  C18   120.74  3.000
 P39  C14   C16  C21   120.84  3.000
 P39  C14   C16  C17   120.39  3.000
 P39  C21   C16  C17   118.76  3.000
 P39  H15B  C15  H15A  108.24  3.000
 P39  H15B  C15  H15   108.12  3.000
 P39  H15A  C15  H15   108.03  3.000
 P39  H15B  C15  C14   111.53  3.000
 P39  H15A  C15  C14   110.69  3.000
 P39  H15   C15  C14   110.13  3.000
 P39  H19   C19  C20   120.19  3.000
 P39  H19   C19  C18   120.19  3.000
 P39  C20   C19  C18   119.61  3.000
 P39  H20   C20  C21   119.70  3.000
 P39  H20   C20  C19   120.16  3.000
 P39  C21   C20  C19   120.14  3.000
 P39  H21   C21  C20   119.10  3.000
 P39  H21   C21  C16   120.24  3.000
 P39  C20   C21  C16   120.65  3.000
 P39  C28   C23  N22   121.39  3.000
 P39  C28   C23  C24   120.90  3.000
 P39  N22   C23  C24   117.66  3.000
 P39  C29   C24  C25   121.33  3.000
 P39  C25   C24  C23   117.21  3.000
 P39  C29   C24  C23   121.45  3.000
 P39  H34   C34  C35   120.11  3.000
 P39  H34   C34  C33   118.39  3.000
 P39  C35   C34  C33   121.46  3.000
 P39  N30   C27  C28   116.04  3.000
 P39  N30   C27  C26   124.77  3.000
 P39  C28   C27  C26   119.19  3.000
 P39  C38   C33  C31   122.38  3.000
 P39  C38   C33  C34   120.28  3.000
 P39  C31   C33  C34   117.33  3.000
 P39  C9    N1   C6    110.06  3.000
 P39  C6    N1   N2    124.99  3.000
 P39  C9    N1   N2    124.95  3.000
 P39  C3    N2   N1    113.55  3.000
 P39  H3    C3   N4    116.27  3.000
 P39  H3    C3   N2    115.07  3.000
 P39  N4    C3   N2    128.66  3.000
 P39  C5    N4   C3    117.45  3.000
 P39  N22   C5   C6    118.95  3.000
 P39  N22   C5   N4    120.55  3.000
 P39  C6    C5   N4    120.50  3.000
 P39  C7    C6   C5    137.05  3.000
 P39  C7    C6   N1    108.08  3.000
 P39  C5    C6   N1    114.86  3.000
 P39  C10   C7   C8    127.51  3.000
 P39  C10   C7   C6    126.80  3.000
 P39  C8    C7   C6    105.66  3.000
 P39  C9    C8   C7    108.60  3.000
 P39  C9    C8   C11   124.81  3.000
 P39  C7    C8   C11   126.53  3.000
 P39  H9    C9   C8    131.49  3.000
 P39  H9    C9   N1    120.87  3.000
 P39  C8    C9   N1    107.60  3.000
 P39  HN13  N13  C14   117.96  3.000
 P39  HN13  N13  C11   118.81  3.000
 P39  C14   N13  C11   122.81  3.000
 P39  H14   C14  N13   107.58  3.000
 P39  H14   C14  C15   108.26  3.000
 P39  N13   C14  C15   111.66  3.000
 P39  H14   C14  C16   108.00  3.000
 P39  N13   C14  C16   108.95  3.000
 P39  C15   C14  C16   112.21  3.000
 P39  HN22  N22  C5    116.56  3.000
 P39  HN22  N22  C23   115.41  3.000
 P39  C5    N22  C23   127.83  3.000
 P39  H25   C25  C26   118.39  3.000
 P39  H25   C25  C24   118.72  3.000
 P39  C26   C25  C24   122.89  3.000
 P39  H26   C26  C25   119.40  3.000
 P39  H26   C26  C27   121.53  3.000
 P39  C25   C26  C27   119.07  3.000
 P39  H28   C28  C27   119.50  3.000
 P39  H28   C28  C23   119.76  3.000
 P39  C27   C28  C23   120.73  3.000
 P39  H29B  C29  H29A  107.69  3.000
 P39  H29B  C29  H29   107.27  3.000
 P39  H29A  C29  H29   106.80  3.000
 P39  H29B  C29  C24   111.79  3.000
 P39  H29A  C29  C24   110.66  3.000
 P39  H29   C29  C24   112.36  3.000
 P39  HN30  N30  C31   116.24  3.000
 P39  HN30  N30  C27   114.36  3.000
 P39  C31   N30  C27   129.23  3.000
 P39  O32   C31  N30   124.03  3.000
 P39  O32   C31  C33   121.48  3.000
 P39  N30   C31  C33   114.49  3.000
 P39  N39   C35  C36   122.29  3.000
 P39  N39   C35  C34   120.18  3.000
 P39  C36   C35  C34   117.51  3.000
 P39  H36   C36  C37   118.29  3.000
 P39  H36   C36  C35   120.90  3.000
 P39  C37   C36  C35   120.80  3.000
 P39  H37   C37  C38   119.70  3.000
 P39  H37   C37  C36   119.06  3.000
 P39  C38   C37  C36   121.23  3.000
 P39  H38   C38  C37   119.47  3.000
 P39  H38   C38  C33   121.79  3.000
 P39  C37   C38  C33   118.71  3.000
 P39  C44   N39  C40   111.75  3.000
 P39  C44   N39  C35   118.34  3.000
 P39  C40   N39  C35   117.88  3.000
 P39  H40A  C40  H40   107.32  3.000
 P39  H40A  C40  C41   108.04  3.000
 P39  H40   C40  C41   109.78  3.000
 P39  H40A  C40  N39   110.82  3.000
 P39  H40   C40  N39   110.53  3.000
 P39  C41   C40  N39   110.26  3.000
 P39  H41A  C41  H41   108.09  3.000
 P39  H41A  C41  O42   110.50  3.000
 P39  H41   C41  O42   107.68  3.000
 P39  H41A  C41  C40   109.34  3.000
 P39  H41   C41  C40   109.60  3.000
 P39  O42   C41  C40   111.55  3.000
 P39  C43   O42  C41   110.32  3.000
 P39  H43A  C43  H43   107.91  3.000
 P39  H43A  C43  C44   109.01  3.000
 P39  H43   C43  C44   109.56  3.000
 P39  H43A  C43  O42   110.39  3.000
 P39  H43   C43  O42   107.67  3.000
 P39  C44   C43  O42   112.20  3.000
 P39  H44A  C44  H44   107.40  3.000
 P39  H44A  C44  C43   110.11  3.000
 P39  H44   C44  C43   107.58  3.000
 P39  H44A  C44  N39   111.84  3.000
 P39  H44   C44  N39   109.87  3.000
 P39  C43   C44  N39   109.92  3.000
 P39  N13   C11  O12   122.72  3.000
 P39  O12   C11  C8    122.06  3.000
 P39  N13   C11  C8    115.22  3.000
 P39  H10B  C10  H10A  106.85  3.000
 P39  H10B  C10  H10   108.14  3.000
 P39  H10A  C10  H10   106.68  3.000
 P39  H10B  C10  C7    111.81  3.000
 P39  H10A  C10  C7    111.18  3.000
 P39  H10   C10  C7    111.91  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
 P39  CONST_01  C21   C20  C19  C18     0.00   0.0  0
 P39  CONST_02  C21   C16  C17  C18     0.00   0.0  0
 P39  CONST_03  C20   C19  C18  C17     0.00   0.0  0
 P39  CONST_04  C20   C21  C16  C17     0.00   0.0  0
 P39  CONST_05  C19   C18  C17  C16     0.00   0.0  0
 P39  CONST_06  C19   C20  C21  C16     0.00   0.0  0
 P39  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 P39  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 P39  CONST_09  C27   C28  C23  C24     0.00   0.0  0
 P39  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 P39  CONST_11  C37   C38  C33  C34     0.00   0.0  0
 P39  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 P39  CONST_13  C36   C35  C34  C33     0.00   0.0  0
 P39  CONST_14  C36   C37  C38  C33     0.00   0.0  0
 P39  CONST_15  C7    C8   C9   N1      0.00   0.0  0
 P39  CONST_16  N4    C3   N2   N1      0.00   0.0  0
 P39  CONST_17  N4    C5   C6   N1      0.00   0.0  0
 P39  CONST_18  C8    C7   C6   N1      0.00   0.0  0
 P39  CONST_19  C8    C9   N1   N2    180.00   0.0  0
 P39  CONST_20  C5    C6   N1   N2      0.00   0.0  0
 P39  CONST_21  C7    C6   N1   N2    180.00   0.0  0
 P39  CONST_22  C5    N4   C3   N2      0.00   0.0  0
 P39  CONST_23  C9    N1   N2   C3    180.00   0.0  0
 P39  CONST_24  C6    N1   N2   C3      0.00   0.0  0
 P39  CONST_25  C6    C5   N4   C3      0.00   0.0  0
 P39  CONST_26  C7    C6   C5   N4    180.00   0.0  0
 P39  CONST_27  C9    N1   C6   C5    180.00   0.0  0
 P39  CONST_28  C8    C7   C6   C5    180.00   0.0  0
 P39  CONST_29  C8    C9   N1   C6      0.00   0.0  0
 P39  CONST_30  C9    C8   C7   C6      0.00   0.0  0
 P39  CONST_31  C9    N1   C6   C7      0.00   0.0  0
 P39  CONST_32  C28   C23  C24  C25     0.00   0.0  0
 P39  CONST_33  C28   C27  C26  C25     0.00   0.0  0
 P39  CONST_34  C38   C33  C34  C35     0.00   0.0  0
 P39  CONST_35  C38   C37  C36  C35     0.00   0.0  0
 P39  CONST_36  N39   C35  C34  C33   180.00   0.0  0
 P39  CONST_37  N39   C35  C36  C37   180.00   0.0  0
 P39  CONST_38  C14   C16  C17  C18   180.00   0.0  0
 P39  CONST_39  C14   C16  C21  C20   180.00   0.0  0
 P39  CONST_40  N30   C27  C28  C23   180.00   0.0  0
 P39  CONST_41  C6    C7   C8   C11   180.00   0.0  0
 P39  CONST_42  N1    C9   C8   C11   180.00   0.0  0
 P39  CONST_43  N22   C23  C28  C27   180.00   0.0  0
 P39  CONST_44  N22   C5   C6   N1    180.00   0.0  0
 P39  CONST_45  C10   C7   C6   N1    180.00   0.0  0
 P39  CONST_46  N22   C5   N4   C3    180.00   0.0  0
 P39  CONST_47  C10   C7   C6   C5      0.00   0.0  0
 P39  CONST_48  N22   C5   C6   C7      0.00   0.0  0
 P39  CONST_49  C10   C7   C8   C9    180.00   0.0  0
 P39  CONST_50  C25   C24  C23  N22   180.00   0.0  0
 P39  CONST_51  N30   C27  C26  C25   180.00   0.0  0
 P39  CONST_52  C29   C24  C25  C26   180.00   0.0  0
 P39  CONST_53  C29   C24  C23  C28   180.00   0.0  0
 P39  CONST_54  C35   C34  C33  C31   180.00   0.0  0
 P39  CONST_55  C37   C38  C33  C31   180.00   0.0  0
 P39  CONST_56  H20   C20  C19  C18   180.00   0.0  0
 P39  CONST_57  H19   C19  C18  C17   180.00   0.0  0
 P39  CONST_58  H21   C21  C16  C17   180.00   0.0  0
 P39  CONST_59  H18   C18  C17  C16   180.00   0.0  0
 P39  CONST_60  H17   C17  C18  C19   180.00   0.0  0
 P39  CONST_61  H25   C25  C24  C23   180.00   0.0  0
 P39  CONST_62  H28   C28  C23  C24   180.00   0.0  0
 P39  CONST_63  H26   C26  C25  C24   180.00   0.0  0
 P39  CONST_64  H38   C38  C33  C34   180.00   0.0  0
 P39  CONST_65  H36   C36  C35  C34   180.00   0.0  0
 P39  CONST_66  H37   C37  C38  C33   180.00   0.0  0
 P39  CONST_67  H3    C3   N2   N1    180.00   0.0  0
 P39  CONST_68  H9    C9   N1   N2      0.00   0.0  0
 P39  CONST_69  H34   C34  C35  C36   180.00   0.0  0
 P39  CONST_70  C33   C31  N30  C27   180.00   0.0  0
 P39  CONST_71  C31   N30  C27  C26     0.00   0.0  0
 P39  CONST_72  C31   N30  C27  C28   180.00   0.0  0
 P39  CONST_73  HN30  N30  C27  C26   180.00   0.0  0
 P39  CONST_74  O32   C31  N30  C27     0.00   0.0  0
 P39  CONST_75  C14   N13  C11  C8    180.00   0.0  0
 P39  CONST_76  HN13  N13  C11  C8      0.00   0.0  0
 P39  CONST_77  C14   N13  C11  O12     0.00   0.0  0
 P39  Var_01    C40   N39  C35  C34   -45.64  30.0  2
 P39  Var_02    C41   C40  N39  C35   164.41  30.0  1
 P39  Var_03    C43   C44  N39  C35  -165.13  30.0  1
 P39  Var_04    O42   C41  C40  N39    56.18  30.0  1
 P39  Var_05    O42   C43  C44  N39   -55.78  30.0  1
 P39  Var_06    C44   C43  O42  C41    58.81  30.0  1
 P39  Var_07    N4    C5   N22  C23     0.00  30.0  1
 P39  Var_08    C5    N22  C23  C24   139.62  30.0  2
 P39  Var_09    N30   C31  C33  C34  -150.83  30.0  2
 P39  Var_10    N13   C11  C8   C7   -150.72  30.0  3
 P39  Var_11    H29   C29  C24  C23    66.33  30.0  2
 P39  Var_12    H10   C10  C7   C6     72.65  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
 P39  chir_01  C14  C16  C15  N13  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
 P39  plan-1  C18   0.020
 P39  plan-1  C17   0.020
 P39  plan-1  C16   0.020
 P39  plan-1  C19   0.020
 P39  plan-1  C20   0.020
 P39  plan-1  C21   0.020
 P39  plan-1  C14   0.020
 P39  plan-1  H18   0.020
 P39  plan-1  H17   0.020
 P39  plan-1  H19   0.020
 P39  plan-1  H20   0.020
 P39  plan-1  H21   0.020
 P39  plan-2  C23   0.020
 P39  plan-2  C24   0.020
 P39  plan-2  C27   0.020
 P39  plan-2  N22   0.020
 P39  plan-2  C25   0.020
 P39  plan-2  C26   0.020
 P39  plan-2  C28   0.020
 P39  plan-2  C29   0.020
 P39  plan-2  N30   0.020
 P39  plan-2  H25   0.020
 P39  plan-2  H26   0.020
 P39  plan-2  H28   0.020
 P39  plan-3  C34   0.020
 P39  plan-3  C33   0.020
 P39  plan-3  C31   0.020
 P39  plan-3  C35   0.020
 P39  plan-3  C36   0.020
 P39  plan-3  C37   0.020
 P39  plan-3  C38   0.020
 P39  plan-3  N39   0.020
 P39  plan-3  H36   0.020
 P39  plan-3  H37   0.020
 P39  plan-3  H38   0.020
 P39  plan-3  H34   0.020
 P39  plan-4  N1    0.020
 P39  plan-4  N2    0.020
 P39  plan-4  C3    0.020
 P39  plan-4  N4    0.020
 P39  plan-4  C5    0.020
 P39  plan-4  C6    0.020
 P39  plan-4  C7    0.020
 P39  plan-4  C8    0.020
 P39  plan-4  C9    0.020
 P39  plan-4  N22   0.020
 P39  plan-4  H3    0.020
 P39  plan-4  H9    0.020
 P39  plan-4  C11   0.020
 P39  plan-4  C10   0.020
 P39  plan-5  C8    0.020
 P39  plan-5  N13   0.020
 P39  plan-5  C14   0.020
 P39  plan-5  HN13  0.020
 P39  plan-5  C11   0.020
 P39  plan-5  O12   0.020
 P39  plan-6  C27   0.020
 P39  plan-6  C33   0.020
 P39  plan-6  N30   0.020
 P39  plan-6  C31   0.020
 P39  plan-6  O32   0.020
 P39  plan-6  HN30  0.020

