# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:05:55 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45
#
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
 J5T  J5T  "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide"  ligand  74  39  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J5T
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
 J5T  C1   C   CR6   0  -0.044   -0.2921   1.9673  -0.5034
 J5T  C2   C   CR16  0  -0.278   -0.9486   0.8477   0.0010
 J5T  C3   C   CR16  0  -0.248   -1.0453   2.9385  -1.1579
 J5T  O4   O   OH1   0  -0.666    5.2525  -3.9163  -0.3197
 J5T  C7   C   C     0   0.544    1.1767   2.1858  -0.3468
 J5T  C8   C   CH1   0  -0.199    3.3421   1.1030   0.0135
 J5T  C9   C   C     0   0.572    3.8867  -0.2528  -0.4309
 J5T  C10  C   CH1   0  -0.092    5.7918  -1.6568  -0.9748
 J5T  C11  C   CH2   0  -0.273    6.2248   0.6638  -0.4397
 J5T  C12  C   CH1   0  -0.331    7.2613   0.1785  -1.4400
 J5T  C13  C   CH1   0   0.020    7.2640  -1.3221  -1.2451
 J5T  C14  C   CH1   0   0.014    5.8394  -2.7255   0.1319
 J5T  C15  C   CH2   0  -0.204    7.3483  -2.8570   0.4091
 J5T  C16  C   CR5   0   0.216   -4.5092   1.4302  -1.0041
 J5T  C19  C   CH2   0  -0.302   -6.4639  -2.0417   0.1804
 J5T  C20  C   CH2   0  -0.317   -8.4357  -1.0282  -0.8629
 J5T  C21  C   CH2   0  -0.283   -9.3026  -1.8520   0.0687
 J5T  C22  C   CH2   0  -0.290   -7.3955  -2.8285   1.0783
 J5T  C17  C   CR5   0   0.153   -5.4249   2.2254  -1.6034
 J5T  S1   S   S2    0   0.148   -7.0184   1.5480  -1.5808
 J5T  C18  C   CR5   0   0.330   -6.3316   0.1846  -0.7128
 J5T  N4   N   NT    0  -0.494   -7.1190  -0.8277  -0.2850
 J5T  N5   N   NT    0  -0.414   -8.6525  -3.0982   0.4123
 J5T  N3   N   N     0  -0.483   -5.0578   0.2666  -0.5120
 J5T  C5   C   CR6   0   0.064   -3.0698   1.6545  -0.8417
 J5T  C4   C   CR16  0  -0.276   -2.3138   0.6953  -0.1631
 J5T  C6   C   CR16  0  -0.331   -2.4083   2.7847  -1.3343
 J5T  O2   O   O     0  -0.488    1.6602   3.3105  -0.3762
 J5T  N1   N   NH1   0  -0.667    1.9155   1.0770  -0.1854
 J5T  C23  C   CH2   0  -0.435    3.7272   1.5074   1.4514
 J5T  C26  C   CH3   0  -0.674    3.4363  -0.6725   2.7572
 J5T  C25  C   CH3   0  -0.652    3.2943   1.5475   3.8986
 J5T  N2   N   NT    0  -0.493    5.2192  -0.3805  -0.5443
 J5T  CL   CL  CL    0  -0.117    8.8525   0.9329  -1.1880
 J5T  O1   O   O2    0  -0.486    7.9375  -1.6617  -0.0582
 J5T  H1   H   HCR6  0   0.257   -0.4133   0.0857   0.5538
 J5T  H2   H   HCR6  0   0.262   -0.5602   3.8233  -1.5472
 J5T  H3   H   HOH1  0   0.457    5.2405  -4.5429   0.4103
 J5T  H4   H   HCH1  0   0.292    3.7664   1.8632  -0.6516
 J5T  H5   H   HCH1  0   0.288    5.2706  -2.0261  -1.8590
 J5T  H6   H   HCH2  0   0.265    6.6511   0.7189   0.5650
 J5T  H7   H   HCH2  0   0.288    5.8344   1.6441  -0.7040
 J5T  H8   H   HCH1  0   0.324    6.9458   0.4124  -2.4568
 J5T  H9   H   HCH1  0   0.277    7.6645  -1.8640  -2.1091
 J5T  H10  H   HCH1  0   0.239    5.3272  -2.3460   1.0234
 J5T  H11  H   HCH2  0   0.249    7.5865  -2.9686   1.4668
 J5T  H12  H   HCH2  0   0.215    7.7361  -3.7288  -0.1342
 J5T  H13  H   HCH2  0   0.269   -5.5662  -1.7722   0.7321
 J5T  H14  H   HCH2  0   0.234   -6.1576  -2.6544  -0.6763
 J5T  H15  H   HCH2  0   0.245   -8.3555  -1.5232  -1.8384
 J5T  H16  H   HCH2  0   0.264   -8.9285  -0.0663  -1.0162
 J5T  H17  H   HCH2  0   0.203   -9.5452  -1.2556   0.9652
 J5T  H18  H   HCH2  0   0.251  -10.2453  -2.0636  -0.4400
 J5T  H19  H   HCH2  0   0.249   -6.9102  -3.7737   1.3314
 J5T  H20  H   HCH2  0   0.201   -7.5434  -2.2786   2.0240
 J5T  H21  H   HCH1  0   0.222    1.9431   0.8218   2.4209
 J5T  H22  H   HCH3  0   0.236  -10.4320  -4.1602   0.6739
 J5T  H23  H   HCH3  0   0.237   -9.0108  -4.8888   1.4231
 J5T  H24  H   HCH3  0   0.196   -9.7847  -3.4866   2.1781
 J5T  H26  H   HCR6  0   0.267   -2.8021  -0.1790   0.2430
 J5T  H27  H   HCR6  0   0.254   -2.9418   3.5605  -1.8621
 J5T  H28  H   HNH1  0   0.405    1.4971   0.1657  -0.2990
 J5T  H29  H   HCH2  0   0.247    4.8093   1.4184   1.5786
 J5T  H30  H   HCH2  0   0.251    3.5133   2.5752   1.5313
 J5T  H31  H   HCH3  0   0.234    2.9616  -1.1116   3.6366
 J5T  H32  H   HCH3  0   0.232    3.1510  -1.2850   1.9035
 J5T  H33  H   HCH3  0   0.214    4.5176  -0.7596   2.8915
 J5T  H34  H   HCH3  0   0.226    2.9585   2.5836   3.8316
 J5T  H35  H   HCH3  0   0.228    2.7793   1.0830   4.7408
 J5T  H36  H   HCH3  0   0.215    4.3620   1.5597   4.1312
 J5T  F2   F   F     0  -0.273   -5.2521   3.4034  -2.1909
 J5T  O3   O   O     0  -0.488    3.1369  -1.1896  -0.6745
 J5T  C24  C   CH1   0  -0.230    3.0228   0.7872   2.6021
 J5T  C27  C   CH3   0  -0.521   -9.5099  -3.9417   1.2143

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
 J5T  CL   C12  single    1.779  0.020  1.779
 J5T  C12  C11  single    1.520  0.020  1.520
 J5T  C12  C13  single    1.513  0.020  1.513
 J5T  C11  N2   single    1.454  0.020  1.454
 J5T  O1   C13  single    1.406  0.020  1.406
 J5T  O1   C15  single    1.412  0.020  1.412
 J5T  C27  N5   single    1.446  0.020  1.446
 J5T  O2   C7   double    1.225  0.020  1.225
 J5T  C21  N5   single    1.447  0.020  1.447
 J5T  C21  C20  single    1.516  0.020  1.516
 J5T  C13  C10  single    1.534  0.020  1.534
 J5T  C15  C14  single    1.540  0.020  1.540
 J5T  N5   C22  single    1.448  0.020  1.448
 J5T  C20  N4   single    1.452  0.020  1.452
 J5T  C26  C24  single    1.525  0.020  1.525
 J5T  C2   C4   aromatic  1.383  0.020  1.383
 J5T  C2   C1   aromatic  1.392  0.020  1.392
 J5T  C7   C1   single    1.493  0.020  1.493
 J5T  C7   N1   single    1.342  0.020  1.342
 J5T  N2   C10  single    1.464  0.020  1.464
 J5T  N2   C9   single    1.343  0.020  1.343
 J5T  C4   C5   aromatic  1.397  0.020  1.397
 J5T  C1   C3   aromatic  1.392  0.020  1.392
 J5T  C10  C14  single    1.539  0.020  1.539
 J5T  C8   N1   single    1.441  0.020  1.441
 J5T  C8   C9   single    1.527  0.020  1.527
 J5T  C8   C23  single    1.543  0.020  1.543
 J5T  C22  C19  single    1.514  0.020  1.514
 J5T  N3   C16  aromatic  1.377  0.020  1.377
 J5T  N3   C18  aromatic  1.292  0.020  1.292
 J5T  C9   O3   double    1.224  0.020  1.224
 J5T  N4   C18  single    1.352  0.020  1.352
 J5T  N4   C19  single    1.456  0.020  1.456
 J5T  C5   C16  single    1.466  0.020  1.466
 J5T  C5   C6   aromatic  1.399  0.020  1.399
 J5T  C14  O4   single    1.402  0.020  1.402
 J5T  C3   C6   aromatic  1.383  0.020  1.383
 J5T  C24  C23  single    1.529  0.020  1.529
 J5T  C24  C25  single    1.527  0.020  1.527
 J5T  C16  C17  aromatic  1.353  0.020  1.353
 J5T  C18  S1   aromatic  1.756  0.020  1.756
 J5T  C17  S1   aromatic  1.732  0.020  1.732
 J5T  C17  F2   single    1.328  0.020  1.328
 J5T  C2   H1   single    0.930  0.020  1.080
 J5T  C3   H2   single    0.930  0.020  1.080
 J5T  O4   H3   single    0.850  0.020  0.980
 J5T  C8   H4   single    0.970  0.020  1.090
 J5T  C10  H5   single    0.970  0.020  1.090
 J5T  C11  H6   single    0.970  0.020  1.090
 J5T  C11  H7   single    0.970  0.020  1.090
 J5T  C12  H8   single    0.970  0.020  1.090
 J5T  C13  H9   single    0.970  0.020  1.090
 J5T  C14  H10  single    0.970  0.020  1.090
 J5T  C15  H11  single    0.970  0.020  1.090
 J5T  C15  H12  single    0.970  0.020  1.090
 J5T  C19  H13  single    0.970  0.020  1.090
 J5T  C19  H14  single    0.970  0.020  1.090
 J5T  C20  H15  single    0.970  0.020  1.090
 J5T  C20  H16  single    0.970  0.020  1.090
 J5T  C21  H17  single    0.970  0.020  1.090
 J5T  C21  H18  single    0.970  0.020  1.090
 J5T  C22  H19  single    0.970  0.020  1.090
 J5T  C22  H20  single    0.970  0.020  1.090
 J5T  C24  H21  single    0.970  0.020  1.090
 J5T  C27  H22  single    0.970  0.020  1.090
 J5T  C27  H23  single    0.970  0.020  1.090
 J5T  C27  H24  single    0.970  0.020  1.090
 J5T  C4   H26  single    0.930  0.020  1.080
 J5T  C6   H27  single    0.930  0.020  1.080
 J5T  N1   H28  single    0.860  0.020  1.020
 J5T  C23  H29  single    0.970  0.020  1.090
 J5T  C23  H30  single    0.970  0.020  1.090
 J5T  C26  H31  single    0.970  0.020  1.090
 J5T  C26  H32  single    0.970  0.020  1.090
 J5T  C26  H33  single    0.970  0.020  1.090
 J5T  C25  H34  single    0.970  0.020  1.090
 J5T  C25  H35  single    0.970  0.020  1.090
 J5T  C25  H36  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
 J5T  C7   C1   C3   118.64  3.000
 J5T  C3   C1   C2   118.42  3.000
 J5T  C7   C1   C2   122.92  3.000
 J5T  H1   C2   C4   118.09  3.000
 J5T  H1   C2   C1   121.17  3.000
 J5T  C4   C2   C1   120.72  3.000
 J5T  H2   C3   C6   119.15  3.000
 J5T  H2   C3   C1   119.81  3.000
 J5T  C6   C3   C1   121.03  3.000
 J5T  H3   O4   C14  108.30  3.000
 J5T  N1   C7   O2   122.98  3.000
 J5T  N1   C7   C1   115.67  3.000
 J5T  O2   C7   C1   121.35  3.000
 J5T  H4   C8   C23  106.70  3.000
 J5T  H4   C8   N1   108.19  3.000
 J5T  C23  C8   N1   112.37  3.000
 J5T  H4   C8   C9   107.54  3.000
 J5T  C23  C8   C9   114.52  3.000
 J5T  N1   C8   C9   107.27  3.000
 J5T  N2   C9   O3   121.19  3.000
 J5T  O3   C9   C8   121.25  3.000
 J5T  N2   C9   C8   117.56  3.000
 J5T  H5   C10  N2   110.28  3.000
 J5T  H5   C10  C14  111.26  3.000
 J5T  N2   C10  C14  113.96  3.000
 J5T  H5   C10  C13  112.93  3.000
 J5T  C14  C10  C13  104.40  3.000
 J5T  N2   C10  C13  103.71  3.000
 J5T  H7   C11  H6   108.54  3.000
 J5T  H7   C11  N2   112.44  3.000
 J5T  H6   C11  N2   111.85  3.000
 J5T  H7   C11  C12  111.88  3.000
 J5T  H6   C11  C12  110.80  3.000
 J5T  N2   C11  C12  101.25  3.000
 J5T  H8   C12  CL   107.46  3.000
 J5T  H8   C12  C13  109.48  3.000
 J5T  CL   C12  C13  113.62  3.000
 J5T  H8   C12  C11  110.36  3.000
 J5T  C13  C12  C11  103.48  3.000
 J5T  CL   C12  C11  112.42  3.000
 J5T  H9   C13  O1   111.78  3.000
 J5T  H9   C13  C12  112.93  3.000
 J5T  O1   C13  C12  110.43  3.000
 J5T  H9   C13  C10  112.45  3.000
 J5T  O1   C13  C10  104.96  3.000
 J5T  C12  C13  C10  103.74  3.000
 J5T  H10  C14  C15  109.94  3.000
 J5T  H10  C14  C10  109.27  3.000
 J5T  C15  C14  C10  102.65  3.000
 J5T  H10  C14  O4   111.12  3.000
 J5T  C10  C14  O4   110.19  3.000
 J5T  C15  C14  O4   113.31  3.000
 J5T  H12  C15  H11  108.76  3.000
 J5T  H12  C15  O1   111.16  3.000
 J5T  H11  C15  O1   108.46  3.000
 J5T  H12  C15  C14  108.95  3.000
 J5T  H11  C15  C14  113.43  3.000
 J5T  O1   C15  C14  106.08  3.000
 J5T  C5   C16  N3   118.74  3.000
 J5T  C5   C16  C17  128.60  3.000
 J5T  N3   C16  C17  112.66  3.000
 J5T  H14  C19  H13  107.70  3.000
 J5T  H14  C19  N4   109.98  3.000
 J5T  H13  C19  N4   109.08  3.000
 J5T  H14  C19  C22  110.16  3.000
 J5T  H13  C19  C22  109.62  3.000
 J5T  N4   C19  C22  110.24  3.000
 J5T  H16  C20  H15  107.80  3.000
 J5T  H16  C20  N4   110.10  3.000
 J5T  H15  C20  N4   110.49  3.000
 J5T  H16  C20  C21  107.87  3.000
 J5T  H15  C20  C21  110.07  3.000
 J5T  N4   C20  C21  110.43  3.000
 J5T  H18  C21  H17  107.06  3.000
 J5T  H18  C21  N5   109.37  3.000
 J5T  H17  C21  N5   111.79  3.000
 J5T  H18  C21  C20  108.22  3.000
 J5T  H17  C21  C20  109.34  3.000
 J5T  N5   C21  C20  110.92  3.000
 J5T  H20  C22  H19  106.98  3.000
 J5T  H20  C22  N5   111.75  3.000
 J5T  H19  C22  N5   109.34  3.000
 J5T  H20  C22  C19  109.36  3.000
 J5T  H19  C22  C19  108.28  3.000
 J5T  N5   C22  C19  110.99  3.000
 J5T  S1   C17  F2   118.20  3.000
 J5T  F2   C17  C16  129.01  3.000
 J5T  S1   C17  C16  112.78  3.000
 J5T  C18  S1   C17   87.14  3.000
 J5T  N3   C18  N4   124.92  3.000
 J5T  N4   C18  S1   120.66  3.000
 J5T  N3   C18  S1   114.40  3.000
 J5T  C18  N4   C20  120.38  3.000
 J5T  C18  N4   C19  117.61  3.000
 J5T  C20  N4   C19  114.84  3.000
 J5T  C27  N5   C22  111.62  3.000
 J5T  C22  N5   C21  109.81  3.000
 J5T  C27  N5   C21  111.58  3.000
 J5T  C18  N3   C16  113.00  3.000
 J5T  C6   C5   C4   118.02  3.000
 J5T  C6   C5   C16  123.29  3.000
 J5T  C4   C5   C16  118.69  3.000
 J5T  H26  C4   C5   119.57  3.000
 J5T  H26  C4   C2   119.37  3.000
 J5T  C5   C4   C2   121.06  3.000
 J5T  H27  C6   C5   121.27  3.000
 J5T  H27  C6   C3   118.01  3.000
 J5T  C5   C6   C3   120.73  3.000
 J5T  H28  N1   C8   116.26  3.000
 J5T  H28  N1   C7   120.29  3.000
 J5T  C8   N1   C7   123.14  3.000
 J5T  H30  C23  H29  105.36  3.000
 J5T  H30  C23  C24  108.38  3.000
 J5T  H29  C23  C24  109.27  3.000
 J5T  H30  C23  C8   106.00  3.000
 J5T  H29  C23  C8   109.52  3.000
 J5T  C24  C23  C8   117.58  3.000
 J5T  H33  C26  H32  108.10  3.000
 J5T  H33  C26  H31  107.41  3.000
 J5T  H32  C26  H31  106.95  3.000
 J5T  H33  C26  C24  110.91  3.000
 J5T  H32  C26  C24  112.81  3.000
 J5T  H31  C26  C24  110.43  3.000
 J5T  H36  C25  H35  107.55  3.000
 J5T  H36  C25  H34  107.65  3.000
 J5T  H35  C25  H34  107.85  3.000
 J5T  H36  C25  C24  111.10  3.000
 J5T  H35  C25  C24  111.07  3.000
 J5T  H34  C25  C24  111.45  3.000
 J5T  C11  N2   C10  112.15  3.000
 J5T  C10  N2   C9   119.72  3.000
 J5T  C11  N2   C9   127.72  3.000
 J5T  C15  O1   C13  106.50  3.000
 J5T  H21  C24  C25  107.45  3.000
 J5T  H21  C24  C26  108.32  3.000
 J5T  C25  C24  C26  109.99  3.000
 J5T  H21  C24  C23  108.34  3.000
 J5T  C25  C24  C23  108.81  3.000
 J5T  C26  C24  C23  113.73  3.000
 J5T  H24  C27  H23  107.80  3.000
 J5T  H24  C27  H22  107.79  3.000
 J5T  H23  C27  H22  107.93  3.000
 J5T  H24  C27  N5   113.11  3.000
 J5T  H23  C27  N5   109.96  3.000
 J5T  H22  C27  N5   110.08  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
 J5T  CONST_01  C5   C4   C2   C1      0.00   0.0  0
 J5T  CONST_02  C5   C6   C3   C1      0.00   0.0  0
 J5T  CONST_03  C16  C5   C4   C2    180.00   0.0  0
 J5T  CONST_04  C6   C5   C4   C2      0.00   0.0  0
 J5T  CONST_05  C6   C3   C1   C2      0.00   0.0  0
 J5T  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 J5T  CONST_07  C4   C5   C6   C3      0.00   0.0  0
 J5T  CONST_08  C16  C5   C6   C3    180.00   0.0  0
 J5T  CONST_09  S1   C18  N3   C16     0.00   0.0  0
 J5T  CONST_10  C18  S1   C17  C16     0.00   0.0  0
 J5T  CONST_11  C18  N3   C16  C17     0.00   0.0  0
 J5T  CONST_12  C4   C5   C16  C17   180.00   0.0  0
 J5T  CONST_13  C6   C5   C16  C17     0.00   0.0  0
 J5T  CONST_14  N3   C18  S1   C17     0.00   0.0  0
 J5T  CONST_15  N3   C16  C17  S1      0.00   0.0  0
 J5T  CONST_16  C5   C16  C17  S1    180.00   0.0  0
 J5T  CONST_17  C5   C16  N3   C18   180.00   0.0  0
 J5T  CONST_18  C4   C5   C16  N3      0.00   0.0  0
 J5T  CONST_19  C6   C5   C16  N3    180.00   0.0  0
 J5T  CONST_20  N4   C18  N3   C16   180.00   0.0  0
 J5T  CONST_21  N4   C18  S1   C17   180.00   0.0  0
 J5T  CONST_22  C4   C2   C1   C7    180.00   0.0  0
 J5T  CONST_23  C6   C3   C1   C7    180.00   0.0  0
 J5T  CONST_24  N3   C16  C17  F2    180.00   0.0  0
 J5T  CONST_25  C5   C16  C17  F2      0.00   0.0  0
 J5T  CONST_26  C18  S1   C17  F2    180.00   0.0  0
 J5T  CONST_27  H26  C4   C2   C1    180.00   0.0  0
 J5T  CONST_28  H27  C6   C3   C1    180.00   0.0  0
 J5T  CONST_29  H2   C3   C1   C2    180.00   0.0  0
 J5T  CONST_30  H1   C2   C1   C3    180.00   0.0  0
 J5T  CONST_31  C11  N2   C9   C8      0.00   0.0  0
 J5T  CONST_32  C10  N2   C9   C8    180.00   0.0  0
 J5T  CONST_33  O3   C9   N2   C10     0.00   0.0  0
 J5T  CONST_34  O3   C9   N2   C11   180.00   0.0  0
 J5T  CONST_35  C8   N1   C7   C1    180.00   0.0  0
 J5T  CONST_36  H28  N1   C7   C1      0.00   0.0  0
 J5T  CONST_37  O2   C7   N1   C8      0.00   0.0  0
 J5T  Var_01    C12  C11  N2   C10    26.60  30.0  1
 J5T  Var_02    C14  C15  O1   C13   -38.55  30.0  1
 J5T  Var_03    C21  N5   C22  C19   -60.45  30.0  1
 J5T  Var_04    C21  C20  N4   C19    50.67  30.0  1
 J5T  Var_05    N3   C18  N4   C19   -13.76  30.0  2
 J5T  Var_06    C22  N5   C21  C20    60.26  30.0  1
 J5T  Var_07    C22  C19  N4   C20   -50.72  30.0  1
 J5T  Var_08    N5   C21  C20  N4    -54.55  30.0  1
 J5T  Var_09    N5   C22  C19  N4     54.69  30.0  1
 J5T  Var_10    O2   C7   C1   C2   -155.16  30.0  2
 J5T  Var_11    H22  C27  N5   C21    58.89  30.0  3
 J5T  Var_12    C26  C24  C23  C8     70.21  30.0  1
 J5T  Var_13    H31  C26  C24  C23   175.67  30.0  3
 J5T  Var_14    H34  C25  C24  C23    57.80  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
 J5T  chir_01  C8   N1  C9   C23  positiv
 J5T  chir_02  C10  N2  C13  C14  negativ
 J5T  chir_03  C12  CL  C13  C11  negativ
 J5T  chir_04  C13  O1  C12  C10  positiv
 J5T  chir_05  C14  O4  C10  C15  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
 J5T  plan-1  C16  0.020
 J5T  plan-1  C17  0.020
 J5T  plan-1  S1   0.020
 J5T  plan-1  C18  0.020
 J5T  plan-1  N4   0.020
 J5T  plan-1  N3   0.020
 J5T  plan-1  C5   0.020
 J5T  plan-1  F2   0.020
 J5T  plan-2  C1   0.020
 J5T  plan-2  C2   0.020
 J5T  plan-2  C3   0.020
 J5T  plan-2  C7   0.020
 J5T  plan-2  C16  0.020
 J5T  plan-2  C5   0.020
 J5T  plan-2  C4   0.020
 J5T  plan-2  C6   0.020
 J5T  plan-2  H1   0.020
 J5T  plan-2  H2   0.020
 J5T  plan-2  H26  0.020
 J5T  plan-2  H27  0.020
 J5T  plan-3  C1   0.020
 J5T  plan-3  C7   0.020
 J5T  plan-3  C8   0.020
 J5T  plan-3  O2   0.020
 J5T  plan-3  N1   0.020
 J5T  plan-3  H28  0.020
 J5T  plan-4  C8   0.020
 J5T  plan-4  C9   0.020
 J5T  plan-4  C10  0.020
 J5T  plan-4  C11  0.020
 J5T  plan-4  N2   0.020
 J5T  plan-4  O3   0.020

