# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 03:56:24 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(c3cccnc3C)c2c1)[C@@H]4CCCN(C4)c5ncnc6N=CCc56
#
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
 5JU  5JU  N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide  ligand  81  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5JU
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
 5JU  C1   C   CR6   0   0.221   -8.7935   1.9623   1.6461
 5JU  C3   C   CR16  0  -0.068   -8.9912   4.2451   1.5938
 5JU  C41  C   CH2   0  -0.364   -0.9075  -1.2215  -0.2565
 5JU  C43  C   CH3   0  -0.551    6.4294  -1.1733   2.0414
 5JU  C45  C   CH3   0  -0.747   -8.5018   0.7341   2.4538
 5JU  C11  C   CR16  0  -0.467   -6.6962   0.1155  -0.5949
 5JU  C12  C   CR5   0   0.263   -9.1963   0.5657  -0.3887
 5JU  C13  C   CR5   0  -0.398  -10.3366  -0.0742  -0.7372
 5JU  C16  C   CR6   0   0.394   -5.7098  -0.7577  -1.0315
 5JU  C18  C   C     0   0.740   -3.3004  -1.1886  -0.6675
 5JU  C20  C   CR56  0  -0.105   11.7179   1.2543  -0.1356
 5JU  C21  C   CR56  0   0.375   12.3523   2.1935   0.6647
 5JU  C23  C   CR16  0   0.045   11.0658   1.7189   2.3908
 5JU  C25  C   CR6   0   0.522   10.6752   0.5217   0.4615
 5JU  C26  C   CH2   0  -0.615   12.3974   1.3165  -1.4640
 5JU  C27  C   CR15  0  -0.001   13.4101   2.3810  -1.1935
 5JU  C30  C   CH2   0  -0.351    9.9515  -0.6888  -1.5653
 5JU  N2   N   N     0  -0.421   -8.7230   3.1340   2.2700
 5JU  C4   C   CR16  0  -0.328   -9.3534   4.2552   0.2579
 5JU  C5   C   CR16  0  -0.160   -9.4255   3.0392  -0.4019
 5JU  C6   C   CR6   0  -0.035   -9.1370   1.8704   0.2895
 5JU  C7   C   CR56  0   0.208   -8.0413  -0.2048  -0.7725
 5JU  C8   C   CR56  0  -0.239   -8.3840  -1.4144  -1.3914
 5JU  C9   C   CR16  0  -0.272   -7.4035  -2.2916  -1.8380
 5JU  C10  C   CR16  0  -0.315   -6.0745  -1.9627  -1.6615
 5JU  S14  S   S2    0   0.282  -10.1054  -1.6053  -1.5158
 5JU  CL   CL  CL    0  -0.067  -11.9234   0.4794  -0.4525
 5JU  N17  N   NH1   0  -0.790   -4.3808  -0.3634  -0.8767
 5JU  O19  O   O     0  -0.523   -3.3737  -2.4091  -0.6553
 5JU  N22  N   N     0  -0.449   12.0617   2.4615   1.9299
 5JU  N24  N   N     0  -0.479   10.3798   0.7989   1.7453
 5JU  N28  N   N     0  -0.399   13.3812   2.8673  -0.0116
 5JU  N29  N   NT    0  -0.479    9.9610  -0.4623  -0.1318
 5JU  C31  C   CH2   0  -0.435    8.7461   0.0032  -2.1821
 5JU  C32  C   CH2   0  -0.448    7.4635  -0.4696  -1.5061
 5JU  C33  C   CH1   0  -0.043    7.5185  -0.3257   0.0198
 5JU  C34  C   CH2   0  -0.343    8.7909  -1.0224   0.5232
 5JU  N35  N   NT    0  -0.427    6.3111  -0.8866   0.6233
 5JU  C36  C   CH2   0  -0.280    5.1410  -0.0499   0.3870
 5JU  C37  C   CH2   0  -0.488    3.8611  -0.8673   0.2739
 5JU  C38  C   CH2   0  -0.238    2.6466   0.0330   0.1228
 5JU  N39  N   NH1   0  -0.643    1.4398  -0.7587  -0.0113
 5JU  C40  C   C     0   0.522    0.2303  -0.2155  -0.1664
 5JU  O42  O   O     0  -0.495    0.0362   0.9910  -0.2256
 5JU  N44  N   NH1   0  -0.694   -2.1406  -0.5250  -0.4808
 5JU  H1   H   HCR6  0   0.265   -8.9154   5.1745   2.1476
 5JU  H2   H   HCH2  0   0.274   -0.6964  -1.9295  -1.0636
 5JU  H3   H   HCH2  0   0.275   -0.9325  -1.8025   0.6713
 5JU  H4   H   HCH3  0   0.200    6.7395  -0.3022   2.6380
 5JU  H5   H   HCH3  0   0.243    5.4661  -1.5057   2.4275
 5JU  H6   H   HCH3  0   0.241    7.1316  -1.9838   2.2318
 5JU  H7   H   HCH3  0   0.255   -7.5626   0.2698   2.1463
 5JU  H8   H   HCH3  0   0.258   -8.4231   0.9863   3.5089
 5JU  H9   H   HCH3  0   0.251   -9.2819  -0.0177   2.3303
 5JU  H10  H   HCR6  0   0.266   -6.4213   1.0508  -0.1203
 5JU  H12  H   HCH2  0   0.307   12.8916   0.3883  -1.7684
 5JU  H13  H   HCH2  0   0.305   11.7509   1.6160  -2.2954
 5JU  H14  H   HCR5  0   0.281   14.1210   2.7271  -1.9344
 5JU  H15  H   HCH2  0   0.284   10.8800  -0.3664  -2.0220
 5JU  H16  H   HCH2  0   0.254    9.8891  -1.7679  -1.7310
 5JU  H17  H   HCR6  0   0.272   -9.5695   5.1852  -0.2488
 5JU  H18  H   HCR6  0   0.270   -9.6955   2.9941  -1.4494
 5JU  H19  H   HCR6  0   0.275   -7.6678  -3.2179  -2.3305
 5JU  H20  H   HCR6  0   0.276   -5.3172  -2.6374  -2.0275
 5JU  H21  H   HNH1  0   0.408   -4.2440   0.6210  -0.7062
 5JU  H22  H   HCH2  0   0.228    8.8562   1.0868  -2.0736
 5JU  H23  H   HCH2  0   0.245    8.7037  -0.2055  -3.2534
 5JU  H24  H   HCH2  0   0.244    6.6150   0.0747  -1.9242
 5JU  H25  H   HCH2  0   0.220    7.2988  -1.5277  -1.7358
 5JU  H26  H   HCH1  0   0.201    7.6249   0.7441   0.2813
 5JU  H27  H   HCH2  0   0.248    8.7485  -2.0908   0.2881
 5JU  H28  H   HCH2  0   0.280    8.9120  -0.9171   1.5952
 5JU  H30  H   HCH2  0   0.209    5.0341   0.7093   1.1790
 5JU  H31  H   HCH2  0   0.239    5.2675   0.5094  -0.5409
 5JU  H32  H   HCH2  0   0.238    3.9427  -1.5349  -0.5883
 5JU  H33  H   HCH2  0   0.236    3.7321  -1.5009   1.1563
 5JU  H34  H   HCH2  0   0.236    2.5628   0.6925   0.9914
 5JU  H35  H   HCH2  0   0.236    2.7653   0.6766  -0.7534
 5JU  H36  H   HNH1  0   0.408    1.5226  -1.7626   0.0267
 5JU  H37  H   HNH1  0   0.399   -2.0942   0.4830  -0.5054
 5JU  H11  H   HCR6  0   0.252   10.7748   1.8875   3.4228

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
 5JU  S14  C13  aromatic  1.733  0.020  1.733
 5JU  S14  C8   aromatic  1.736  0.020  1.736
 5JU  CL   C13  single    1.705  0.020  1.705
 5JU  C9   C8   aromatic  1.389  0.020  1.389
 5JU  C9   C10  aromatic  1.380  0.020  1.380
 5JU  C13  C12  aromatic  1.353  0.020  1.353
 5JU  C8   C7   aromatic  1.401  0.020  1.401
 5JU  C45  C1   single    1.499  0.020  1.499
 5JU  C10  C16  aromatic  1.408  0.020  1.408
 5JU  C12  C7   aromatic  1.441  0.020  1.441
 5JU  C12  C6   single    1.472  0.020  1.472
 5JU  C7   C11  aromatic  1.394  0.020  1.394
 5JU  C1   C6   aromatic  1.402  0.020  1.402
 5JU  C1   N2   aromatic  1.329  0.020  1.329
 5JU  C16  C11  aromatic  1.388  0.020  1.388
 5JU  C16  N17  single    1.395  0.020  1.395
 5JU  C6   C5   aromatic  1.388  0.020  1.388
 5JU  N17  C18  single    1.375  0.020  1.375
 5JU  N2   C3   aromatic  1.328  0.020  1.328
 5JU  C5   C4   aromatic  1.385  0.020  1.385
 5JU  C3   C4   aromatic  1.384  0.020  1.384
 5JU  C18  O19  double    1.223  0.020  1.223
 5JU  C18  N44  single    1.349  0.020  1.349
 5JU  N44  C41  single    1.434  0.020  1.434
 5JU  C41  C40  single    1.521  0.020  1.521
 5JU  N39  C40  single    1.335  0.020  1.335
 5JU  N39  C38  single    1.450  0.020  1.450
 5JU  C40  O42  double    1.223  0.020  1.223
 5JU  C38  C37  single    1.519  0.020  1.519
 5JU  C37  C36  single    1.523  0.020  1.523
 5JU  C23  N22  aromatic  1.325  0.020  1.325
 5JU  C23  N24  aromatic  1.317  0.020  1.317
 5JU  N22  C21  aromatic  1.326  0.020  1.326
 5JU  C36  N35  single    1.458  0.020  1.458
 5JU  N24  C25  aromatic  1.346  0.020  1.346
 5JU  C34  N29  single    1.453  0.020  1.453
 5JU  C34  C33  single    1.536  0.020  1.536
 5JU  C21  N28  single    1.403  0.020  1.403
 5JU  C21  C20  aromatic  1.387  0.020  1.387
 5JU  C25  C20  aromatic  1.407  0.020  1.407
 5JU  C25  N29  single    1.353  0.020  1.353
 5JU  N28  C27  double    1.278  0.020  1.278
 5JU  C20  C26  single    1.493  0.020  1.493
 5JU  N29  C30  single    1.451  0.020  1.451
 5JU  N35  C33  single    1.462  0.020  1.462
 5JU  N35  C43  single    1.452  0.020  1.452
 5JU  C27  C26  single    1.494  0.020  1.494
 5JU  C33  C32  single    1.534  0.020  1.534
 5JU  C30  C31  single    1.521  0.020  1.521
 5JU  C31  C32  single    1.525  0.020  1.525
 5JU  C3   H1   single    0.930  0.020  1.080
 5JU  C41  H2   single    0.970  0.020  1.090
 5JU  C41  H3   single    0.970  0.020  1.090
 5JU  C43  H4   single    0.970  0.020  1.090
 5JU  C43  H5   single    0.970  0.020  1.090
 5JU  C43  H6   single    0.970  0.020  1.090
 5JU  C45  H7   single    0.970  0.020  1.090
 5JU  C45  H8   single    0.970  0.020  1.090
 5JU  C45  H9   single    0.970  0.020  1.090
 5JU  C11  H10  single    0.930  0.020  1.080
 5JU  C23  H11  single    0.930  0.020  1.080
 5JU  C26  H12  single    0.970  0.020  1.090
 5JU  C26  H13  single    0.970  0.020  1.090
 5JU  C27  H14  single    0.930  0.020  1.080
 5JU  C30  H15  single    0.970  0.020  1.090
 5JU  C30  H16  single    0.970  0.020  1.090
 5JU  C4   H17  single    0.930  0.020  1.080
 5JU  C5   H18  single    0.930  0.020  1.080
 5JU  C9   H19  single    0.930  0.020  1.080
 5JU  C10  H20  single    0.930  0.020  1.080
 5JU  N17  H21  single    0.860  0.020  1.020
 5JU  C31  H22  single    0.970  0.020  1.090
 5JU  C31  H23  single    0.970  0.020  1.090
 5JU  C32  H24  single    0.970  0.020  1.090
 5JU  C32  H25  single    0.970  0.020  1.090
 5JU  C33  H26  single    0.970  0.020  1.090
 5JU  C34  H27  single    0.970  0.020  1.090
 5JU  C34  H28  single    0.970  0.020  1.090
 5JU  C36  H30  single    0.970  0.020  1.090
 5JU  C36  H31  single    0.970  0.020  1.090
 5JU  C37  H32  single    0.970  0.020  1.090
 5JU  C37  H33  single    0.970  0.020  1.090
 5JU  C38  H34  single    0.970  0.020  1.090
 5JU  C38  H35  single    0.970  0.020  1.090
 5JU  N39  H36  single    0.860  0.020  1.020
 5JU  N44  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
 5JU  C6   C1   N2   121.65  3.000
 5JU  N2   C1   C45  117.33  3.000
 5JU  C6   C1   C45  121.01  3.000
 5JU  H1   C3   C4   120.32  3.000
 5JU  H1   C3   N2   116.29  3.000
 5JU  C4   C3   N2   123.39  3.000
 5JU  H3   C41  H2   106.62  3.000
 5JU  H3   C41  N44  111.75  3.000
 5JU  H2   C41  N44  111.40  3.000
 5JU  H3   C41  C40  108.52  3.000
 5JU  H2   C41  C40  109.10  3.000
 5JU  N44  C41  C40  109.35  3.000
 5JU  H6   C43  H5   106.32  3.000
 5JU  H6   C43  H4   108.21  3.000
 5JU  H5   C43  H4   107.36  3.000
 5JU  H6   C43  N35  111.74  3.000
 5JU  H5   C43  N35  109.54  3.000
 5JU  H4   C43  N35  113.35  3.000
 5JU  H9   C45  H8   108.75  3.000
 5JU  H9   C45  H7   106.87  3.000
 5JU  H8   C45  H7   108.03  3.000
 5JU  H9   C45  C1   111.40  3.000
 5JU  H8   C45  C1   110.30  3.000
 5JU  H7   C45  C1   111.36  3.000
 5JU  H10  C11  C7   119.91  3.000
 5JU  H10  C11  C16  120.01  3.000
 5JU  C7   C11  C16  120.08  3.000
 5JU  C7   C12  C6   124.38  3.000
 5JU  C6   C12  C13  124.88  3.000
 5JU  C7   C12  C13  110.73  3.000
 5JU  CL   C13  S14  119.09  3.000
 5JU  CL   C13  C12  126.00  3.000
 5JU  S14  C13  C12  114.90  3.000
 5JU  N17  C16  C10  122.58  3.000
 5JU  N17  C16  C11  117.67  3.000
 5JU  C10  C16  C11  119.68  3.000
 5JU  N44  C18  O19  122.75  3.000
 5JU  N44  C18  N17  113.65  3.000
 5JU  O19  C18  N17  123.60  3.000
 5JU  C26  C20  C25  137.42  3.000
 5JU  C26  C20  C21  106.07  3.000
 5JU  C25  C20  C21  116.52  3.000
 5JU  N28  C21  N22  121.57  3.000
 5JU  N28  C21  C20  112.47  3.000
 5JU  N22  C21  C20  125.95  3.000
 5JU  H11  C23  N24  115.79  3.000
 5JU  H11  C23  N22  116.44  3.000
 5JU  N24  C23  N22  127.78  3.000
 5JU  N29  C25  N24  116.88  3.000
 5JU  N29  C25  C20  125.71  3.000
 5JU  N24  C25  C20  117.39  3.000
 5JU  H13  C26  H12  106.69  3.000
 5JU  H13  C26  C27  110.05  3.000
 5JU  H12  C26  C27  110.40  3.000
 5JU  H13  C26  C20  114.72  3.000
 5JU  H12  C26  C20  114.67  3.000
 5JU  C27  C26  C20  100.20  3.000
 5JU  H14  C27  N28  121.70  3.000
 5JU  H14  C27  C26  123.26  3.000
 5JU  N28  C27  C26  115.03  3.000
 5JU  H16  C30  H15  106.17  3.000
 5JU  H16  C30  C31  110.02  3.000
 5JU  H15  C30  C31  111.88  3.000
 5JU  H16  C30  N29  107.71  3.000
 5JU  H15  C30  N29  111.36  3.000
 5JU  C31  C30  N29  109.56  3.000
 5JU  C3   N2   C1   119.20  3.000
 5JU  H17  C4   C5   121.43  3.000
 5JU  H17  C4   C3   120.73  3.000
 5JU  C5   C4   C3   117.83  3.000
 5JU  H18  C5   C6   119.91  3.000
 5JU  H18  C5   C4   120.69  3.000
 5JU  C6   C5   C4   119.40  3.000
 5JU  C5   C6   C12  120.56  3.000
 5JU  C5   C6   C1   118.52  3.000
 5JU  C12  C6   C1   120.92  3.000
 5JU  C8   C7   C12  112.54  3.000
 5JU  C12  C7   C11  128.08  3.000
 5JU  C8   C7   C11  119.38  3.000
 5JU  S14  C8   C9   127.39  3.000
 5JU  C9   C8   C7   120.95  3.000
 5JU  S14  C8   C7   111.65  3.000
 5JU  H19  C9   C10  119.83  3.000
 5JU  H19  C9   C8   120.96  3.000
 5JU  C10  C9   C8   119.21  3.000
 5JU  H20  C10  C9   118.93  3.000
 5JU  H20  C10  C16  120.37  3.000
 5JU  C9   C10  C16  120.70  3.000
 5JU  C8   S14  C13   90.17  3.000
 5JU  H21  N17  C18  116.96  3.000
 5JU  H21  N17  C16  115.09  3.000
 5JU  C18  N17  C16  126.56  3.000
 5JU  C23  N22  C21  112.55  3.000
 5JU  C25  N24  C23  119.81  3.000
 5JU  C27  N28  C21  106.23  3.000
 5JU  C34  N29  C30  112.32  3.000
 5JU  C30  N29  C25  123.38  3.000
 5JU  C34  N29  C25  120.51  3.000
 5JU  H23  C31  H22  106.88  3.000
 5JU  H23  C31  C32  110.05  3.000
 5JU  H22  C31  C32  110.33  3.000
 5JU  H23  C31  C30  109.98  3.000
 5JU  H22  C31  C30  109.31  3.000
 5JU  C32  C31  C30  110.23  3.000
 5JU  H25  C32  H24  106.53  3.000
 5JU  H25  C32  C33  107.74  3.000
 5JU  H24  C32  C33  111.24  3.000
 5JU  H25  C32  C31  109.45  3.000
 5JU  H24  C32  C31  109.24  3.000
 5JU  C33  C32  C31  112.44  3.000
 5JU  H26  C33  N35  110.66  3.000
 5JU  H26  C33  C34  106.35  3.000
 5JU  N35  C33  C34  112.03  3.000
 5JU  H26  C33  C32  109.23  3.000
 5JU  N35  C33  C32  110.19  3.000
 5JU  C34  C33  C32  108.26  3.000
 5JU  H28  C34  H27  108.15  3.000
 5JU  H28  C34  C33  111.88  3.000
 5JU  H27  C34  C33  109.89  3.000
 5JU  H28  C34  N29  108.56  3.000
 5JU  H27  C34  N29  108.09  3.000
 5JU  C33  C34  N29  110.15  3.000
 5JU  C36  N35  C33  112.08  3.000
 5JU  C33  N35  C43  114.32  3.000
 5JU  C36  N35  C43  109.70  3.000
 5JU  H31  C36  H30  105.63  3.000
 5JU  H31  C36  C37  108.03  3.000
 5JU  H30  C36  C37  109.96  3.000
 5JU  H31  C36  N35  109.83  3.000
 5JU  H30  C36  N35  110.90  3.000
 5JU  C37  C36  N35  112.25  3.000
 5JU  H33  C37  H32  106.93  3.000
 5JU  H33  C37  C38  109.22  3.000
 5JU  H32  C37  C38  110.06  3.000
 5JU  H33  C37  C36  110.49  3.000
 5JU  H32  C37  C36  108.87  3.000
 5JU  C38  C37  C36  111.17  3.000
 5JU  H35  C38  H34  106.84  3.000
 5JU  H35  C38  N39  109.73  3.000
 5JU  H34  C38  N39  109.81  3.000
 5JU  H35  C38  C37  109.98  3.000
 5JU  H34  C38  C37  109.85  3.000
 5JU  N39  C38  C37  110.55  3.000
 5JU  H36  N39  C40  118.95  3.000
 5JU  H36  N39  C38  118.17  3.000
 5JU  C40  N39  C38  122.88  3.000
 5JU  O42  C40  N39  123.41  3.000
 5JU  O42  C40  C41  122.04  3.000
 5JU  N39  C40  C41  114.55  3.000
 5JU  H37  N44  C18  121.83  3.000
 5JU  H37  N44  C41  116.70  3.000
 5JU  C18  N44  C41  121.47  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
 5JU  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 5JU  CONST_04  C4   C3   N2   C1      0.00   0.0  0
 5JU  CONST_05  C6   C1   N2   C3      0.00   0.0  0
 5JU  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 5JU  CONST_07  S14  C8   C7   C11   180.00   0.0  0
 5JU  CONST_08  C9   C8   C7   C11     0.00   0.0  0
 5JU  CONST_09  C13  C12  C7   C11   180.00   0.0  0
 5JU  CONST_10  C6   C12  C7   C11     0.00   0.0  0
 5JU  CONST_11  C9   C10  C16  C11     0.00   0.0  0
 5JU  CONST_12  C8   S14  C13  C12     0.00   0.0  0
 5JU  CONST_13  S14  C8   C7   C12     0.00   0.0  0
 5JU  CONST_14  C9   C8   C7   C12   180.00   0.0  0
 5JU  CONST_15  C16  C11  C7   C12   180.00   0.0  0
 5JU  CONST_16  N2   C1   C6   C12   180.00   0.0  0
 5JU  CONST_17  C4   C5   C6   C12   180.00   0.0  0
 5JU  CONST_18  C9   C8   S14  C13   180.00   0.0  0
 5JU  CONST_19  C7   C8   S14  C13     0.00   0.0  0
 5JU  CONST_20  C8   C7   C12  C13     0.00   0.0  0
 5JU  CONST_22  C8   C9   C10  C16     0.00   0.0  0
 5JU  CONST_23  C8   C7   C11  C16     0.00   0.0  0
 5JU  CONST_24  C23  N22  C21  C20     0.00   0.0  0
 5JU  CONST_25  C23  N24  C25  C20     0.00   0.0  0
 5JU  CONST_26  N24  C23  N22  C21     0.00   0.0  0
 5JU  CONST_27  N24  C25  C20  C21     0.00   0.0  0
 5JU  CONST_28  N22  C23  N24  C25     0.00   0.0  0
 5JU  CONST_29  N22  C21  C20  C25     0.00   0.0  0
 5JU  CONST_30  C5   C6   C1   N2      0.00   0.0  0
 5JU  CONST_31  C5   C4   C3   N2      0.00   0.0  0
 5JU  CONST_33  S14  C13  C12  C6    180.00   0.0  0
 5JU  CONST_34  C8   C7   C12  C6    180.00   0.0  0
 5JU  CONST_35  C10  C9   C8   C7      0.00   0.0  0
 5JU  CONST_36  S14  C13  C12  C7      0.00   0.0  0
 5JU  CONST_37  C10  C16  C11  C7      0.00   0.0  0
 5JU  CONST_38  S14  C8   C9   C10   180.00   0.0  0
 5JU  CONST_39  N29  C25  C20  C21   180.00   0.0  0
 5JU  CONST_40  N29  C25  N24  C23   180.00   0.0  0
 5JU  CONST_41  N29  C25  C20  C26     0.00   0.0  0
 5JU  CONST_42  C45  C1   N2   C3    180.00   0.0  0
 5JU  CONST_43  C12  C6   C1   C45     0.00   0.0  0
 5JU  CONST_44  C5   C6   C1   C45   180.00   0.0  0
 5JU  CONST_45  CL   C13  C12  C6      0.00   0.0  0
 5JU  CONST_46  CL   C13  C12  C7    180.00   0.0  0
 5JU  CONST_47  N17  C16  C11  C7    180.00   0.0  0
 5JU  CONST_48  CL   C13  S14  C8    180.00   0.0  0
 5JU  CONST_49  N17  C16  C10  C9    180.00   0.0  0
 5JU  CONST_50  H18  C5   C6   C1    180.00   0.0  0
 5JU  CONST_51  H1   C3   N2   C1    180.00   0.0  0
 5JU  CONST_52  H20  C10  C16  C11   180.00   0.0  0
 5JU  CONST_53  H10  C11  C7   C12     0.00   0.0  0
 5JU  CONST_54  H19  C9   C10  C16   180.00   0.0  0
 5JU  CONST_55  H11  C23  N22  C21   180.00   0.0  0
 5JU  CONST_56  H17  C4   C3   N2    180.00   0.0  0
 5JU  CONST_60  O19  C18  N17  C16     0.00   0.0  0
 5JU  CONST_61  N44  C18  N17  C16   180.00   0.0  0
 5JU  CONST_62  O19  C18  N44  C41     0.00   0.0  0
 5JU  CONST_63  C38  N39  C40  C41   180.00   0.0  0
 5JU  CONST_64  O42  C40  N39  C38     0.00   0.0  0
 5JU  CONST_65  N17  C18  N44  C41   180.00   0.0  0
 5JU  CONST_66  H36  N39  C40  C41     0.00   0.0  0
 5JU  CONST_67  H37  N44  C18  O19   180.00   0.0  0
 5JU  Var_01    C34  N29  C25  C20  -171.64  30.0  2
 5JU  Var_02    C33  C34  N29  C25    95.41  30.0  1
 5JU  Var_03    C31  C30  N29  C25   -95.92  30.0  1
 5JU  Var_04    C33  C32  C31  C30    53.05  30.0  1
 5JU  Var_05    C32  C31  C30  N29   -55.59  30.0  1
 5JU  Var_06    H7   C45  C1   N2   -110.83  30.0  2
 5JU  Var_07    C37  C36  N35  C33   147.99  30.0  1
 5JU  Var_08    H4   C43  N35  C33    55.33  30.0  3
 5JU  Var_09    C40  C41  N44  C18   176.60  30.0  3
 5JU  Var_10    C38  C37  C36  N35   176.13  30.0  1
 5JU  Var_11    N39  C38  C37  C36   178.82  30.0  1
 5JU  Var_12    C40  N39  C38  C37  -179.60  30.0  1
 5JU  Var_13    N44  C41  C40  N39  -177.44  30.0  1

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
 5JU  chir_01  C33  C34  N35  C32  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
 5JU  plan-1  C1   0.020
 5JU  plan-1  C3   0.020
 5JU  plan-1  C45  0.020
 5JU  plan-1  C12  0.020
 5JU  plan-1  N2   0.020
 5JU  plan-1  C4   0.020
 5JU  plan-1  C5   0.020
 5JU  plan-1  C6   0.020
 5JU  plan-1  H1   0.020
 5JU  plan-1  H17  0.020
 5JU  plan-1  H18  0.020
 5JU  plan-2  C20  0.020
 5JU  plan-2  C21  0.020
 5JU  plan-2  C23  0.020
 5JU  plan-2  C25  0.020
 5JU  plan-2  C26  0.020
 5JU  plan-2  C27  0.020
 5JU  plan-2  N22  0.020
 5JU  plan-2  N24  0.020
 5JU  plan-2  N28  0.020
 5JU  plan-2  N29  0.020
 5JU  plan-2  H12  0.020
 5JU  plan-2  H13  0.020
 5JU  plan-2  H14  0.020
 5JU  plan-2  H11  0.020
 5JU  plan-3  C11  0.020
 5JU  plan-3  C12  0.020
 5JU  plan-3  C13  0.020
 5JU  plan-3  C16  0.020
 5JU  plan-3  C6   0.020
 5JU  plan-3  C7   0.020
 5JU  plan-3  C8   0.020
 5JU  plan-3  C9   0.020
 5JU  plan-3  C10  0.020
 5JU  plan-3  S14  0.020
 5JU  plan-3  CL   0.020
 5JU  plan-3  N17  0.020
 5JU  plan-3  H10  0.020
 5JU  plan-3  H19  0.020
 5JU  plan-3  H20  0.020
 5JU  plan-4  C41  0.020
 5JU  plan-4  C38  0.020
 5JU  plan-4  N39  0.020
 5JU  plan-4  C40  0.020
 5JU  plan-4  O42  0.020
 5JU  plan-4  H36  0.020
 5JU  plan-5  C41  0.020
 5JU  plan-5  C16  0.020
 5JU  plan-5  C18  0.020
 5JU  plan-5  N17  0.020
 5JU  plan-5  O19  0.020
 5JU  plan-5  N44  0.020
 5JU  plan-5  H21  0.020
 5JU  plan-5  H37  0.020

