# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:22:56 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-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](C#C)[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
 J5N  J5N  "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-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  76  40  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J5N
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
 J5N  C12  C  C     0   0.570    4.2249   0.2084   0.1750
 J5N  C10  C  CSP   0   0.369    8.0847  -2.2211   1.9324
 J5N  C11  C  CSP1  0  -0.584    8.9635  -3.0396   1.9664
 J5N  C7   C  CH2   0  -0.211    8.4563   1.6687   0.4445
 J5N  C6   C  CR15  0   0.019    6.9615   1.9123   0.1867
 J5N  N1   N  NT    0  -0.491    5.4659  -0.0727   0.6032
 J5N  C5   C  CR15  0  -0.108    6.2911   0.9698   1.2045
 J5N  C4   C  CR15  0   0.025    7.4596   0.2029   1.8391
 J5N  C29  C  CR5   0   0.150   -4.7351   2.0851  -0.8108
 J5N  S30  S  S2    0   0.145   -6.4438   2.2800  -0.6105
 J5N  C31  C  CR5   0   0.332   -6.4946   0.5858  -0.1484
 J5N  N34  N  NT    0  -0.495   -7.6726  -0.0148   0.1297
 J5N  C39  C  CH2   0  -0.316   -8.8501   0.7778   0.4326
 J5N  C38  C  CH2   0  -0.282  -10.1092  -0.0337   0.1986
 J5N  N37  N  NT    0  -0.416  -10.0678  -1.2787   0.9350
 J5N  C40  C  CH3   0  -0.519  -11.3087  -2.0101   0.8118
 J5N  C36  C  CH2   0  -0.289   -8.9349  -2.0671   0.4983
 J5N  C35  C  CH2   0  -0.300   -7.6353  -1.3306   0.7509
 J5N  N32  N  N     0  -0.480   -5.3428  -0.0010  -0.1391
 J5N  C28  C  CR5   0   0.208   -4.3161   0.8315  -0.5255
 J5N  C25  C  CR6   0   0.067   -2.9471   0.3097  -0.5467
 J5N  C24  C  CR16  0  -0.322   -1.8871   0.9832  -1.1597
 J5N  C23  C  CR16  0  -0.270   -0.6067   0.4581  -1.1323
 J5N  C26  C  CR16  0  -0.280   -2.6837  -0.9188   0.0657
 J5N  C27  C  CR16  0  -0.254   -1.4056  -1.4453   0.0807
 J5N  C22  C  CR6   0  -0.043   -0.3455  -0.7557  -0.5014
 J5N  O21  O  O     0  -0.490    1.1643  -2.5751  -0.3227
 J5N  N19  N  NH1   0  -0.663    2.0452  -0.5059  -0.5132
 J5N  C13  C  CH1   0  -0.206    3.4221  -0.9294  -0.4505
 J5N  C15  C  CH2   0  -0.426    3.9471  -1.3984  -1.8204
 J5N  C16  C  CH1   0  -0.235    3.8284  -0.4250  -2.9968
 J5N  C18  C  CH3   0  -0.676    4.8571   0.7017  -2.9637
 J5N  C17  C  CH3   0  -0.653    3.9734  -1.2078  -4.3004
 J5N  O14  O  O     0  -0.491    3.7500   1.3321   0.2798
 J5N  O9   O  OH1   0  -0.664    6.5633   3.2383   0.3991
 J5N  O8   O  O     0  -0.489    8.5379   0.3523   0.9459
 J5N  C3   C  CH1   0  -0.455    7.0042  -1.2522   1.8803
 J5N  C2   C  CH2   0  -0.279    6.1253  -1.3664   0.6317
 J5N  H1   H  H     0   0.280    9.7488  -3.7600   1.9995
 J5N  H2   H  HCH2  0   0.247    9.0730   1.7378  -0.4521
 J5N  H3   H  HCH2  0   0.214    8.8216   2.3995   1.1790
 J5N  H4   H  HCR5  0   0.235    6.7055   1.5756  -0.8246
 J5N  H5   H  HCR5  0   0.286    5.7147   1.5370   1.9366
 J5N  H6   H  HCR5  0   0.268    7.7137   0.5873   2.8332
 J5N  H7   H  HCH2  0   0.245   -8.8177   1.1370   1.4682
 J5N  H8   H  HCH2  0   0.263   -8.8902   1.6502  -0.2231
 J5N  H9   H  HCH2  0   0.251  -10.9631   0.5577   0.5343
 J5N  H10  H  HCH2  0   0.203  -10.2352  -0.2031  -0.8847
 J5N  H12  H  HCH3  0   0.236  -11.2641  -2.9220   1.4092
 J5N  H13  H  HCH3  0   0.236  -12.1362  -1.4060   1.1862
 J5N  H14  H  HCH3  0   0.195  -11.5431  -2.2965  -0.2249
 J5N  H15  H  HCH2  0   0.248   -8.9096  -3.0040   1.0583
 J5N  H16  H  HCH2  0   0.201   -9.0067  -2.3270  -0.5718
 J5N  H17  H  HCH2  0   0.268   -6.8067  -1.8966   0.3320
 J5N  H18  H  HCH2  0   0.235   -7.4626  -1.2331   1.8293
 J5N  H19  H  HCR6  0   0.256   -2.0455   1.9141  -1.6834
 J5N  H20  H  HCR6  0   0.258    0.1788   1.0013  -1.6427
 J5N  H21  H  HCR6  0   0.263   -3.4908  -1.4622   0.5369
 J5N  H22  H  HCR6  0   0.260   -1.2274  -2.3969   0.5633
 J5N  H23  H  HNH1  0   0.405    1.8802   0.4889  -0.4797
 J5N  H24  H  HCH1  0   0.290    3.4749  -1.7907   0.2218
 J5N  H25  H  HCH2  0   0.245    4.9873  -1.7222  -1.7235
 J5N  H26  H  HCH2  0   0.250    3.3840  -2.3036  -2.0601
 J5N  H27  H  HCH1  0   0.222    2.8264   0.0177  -2.9833
 J5N  H28  H  HCH3  0   0.215    5.8728   0.2991  -2.9252
 J5N  H29  H  HCH3  0   0.233    4.7827   1.3120  -3.8654
 J5N  H30  H  HCH3  0   0.236    4.7278   1.3746  -2.1182
 J5N  H31  H  HCH3  0   0.227    3.2065  -1.9783  -4.3968
 J5N  H32  H  HCH3  0   0.228    3.8937  -0.5486  -5.1664
 J5N  H33  H  HCH3  0   0.215    4.9478  -1.7009  -4.3504
 J5N  H34  H  HOH1  0   0.457    6.9513   3.7836  -0.2924
 J5N  H35  H  HCH1  0   0.314    6.3681  -1.3758   2.7621
 J5N  H36  H  HCH2  0   0.284    5.4193  -2.1893   0.7114
 J5N  H37  H  HCH2  0   0.261    6.7385  -1.5251  -0.2590
 J5N  C20  C  C     0   0.541    1.0160  -1.3655  -0.4428
 J5N  F33  F  F     0  -0.274   -4.0169   3.1416  -1.1738

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
 J5N  C40  N37  single    1.446  0.020  1.446
 J5N  N37  C36  single    1.448  0.020  1.448
 J5N  N37  C38  single    1.447  0.020  1.447
 J5N  C36  C35  single    1.515  0.020  1.515
 J5N  C38  C39  single    1.516  0.020  1.516
 J5N  C35  N34  single    1.456  0.020  1.456
 J5N  C39  N34  single    1.451  0.020  1.451
 J5N  N34  C31  single    1.351  0.020  1.351
 J5N  C31  N32  aromatic  1.293  0.020  1.293
 J5N  C31  S30  aromatic  1.757  0.020  1.757
 J5N  N32  C28  aromatic  1.377  0.020  1.377
 J5N  S30  C29  aromatic  1.731  0.020  1.731
 J5N  C26  C27  aromatic  1.382  0.020  1.382
 J5N  C26  C25  aromatic  1.398  0.020  1.398
 J5N  C28  C25  single    1.465  0.020  1.465
 J5N  C28  C29  aromatic  1.352  0.020  1.352
 J5N  C27  C22  aromatic  1.392  0.020  1.392
 J5N  C11  C10  triple    1.201  0.020  1.201
 J5N  C25  C24  aromatic  1.397  0.020  1.397
 J5N  C29  F33  single    1.328  0.020  1.328
 J5N  C10  C3   single    1.452  0.020  1.452
 J5N  C3   C4   single    1.525  0.020  1.525
 J5N  C3   C2   single    1.531  0.020  1.531
 J5N  C4   C5   single    1.535  0.020  1.535
 J5N  C4   O8   single    1.408  0.020  1.408
 J5N  O21  C20  double    1.225  0.020  1.225
 J5N  C22  C20  single    1.493  0.020  1.493
 J5N  C22  C23  aromatic  1.393  0.020  1.393
 J5N  C24  C23  aromatic  1.384  0.020  1.384
 J5N  C5   N1   single    1.459  0.020  1.459
 J5N  C5   C6   single    1.541  0.020  1.541
 J5N  O8   C7   single    1.411  0.020  1.411
 J5N  C20  N19  single    1.343  0.020  1.343
 J5N  O9   C6   single    1.401  0.020  1.401
 J5N  C2   N1   single    1.452  0.020  1.452
 J5N  N1   C12  single    1.343  0.020  1.343
 J5N  O14  C12  double    1.224  0.020  1.224
 J5N  C6   C7   single    1.536  0.020  1.536
 J5N  C12  C13  single    1.527  0.020  1.527
 J5N  N19  C13  single    1.442  0.020  1.442
 J5N  C13  C15  single    1.540  0.020  1.540
 J5N  C15  C16  single    1.531  0.020  1.531
 J5N  C16  C18  single    1.526  0.020  1.526
 J5N  C16  C17  single    1.528  0.020  1.528
 J5N  C11  H1   single    0.913  0.020  1.066
 J5N  C7   H2   single    0.939  0.020  1.096
 J5N  C7   H3   single    0.939  0.020  1.096
 J5N  C6   H4   single    0.939  0.020  1.096
 J5N  C5   H5   single    0.939  0.020  1.096
 J5N  C4   H6   single    0.939  0.020  1.096
 J5N  C39  H7   single    0.939  0.020  1.096
 J5N  C39  H8   single    0.939  0.020  1.096
 J5N  C38  H9   single    0.939  0.020  1.096
 J5N  C38  H10  single    0.939  0.020  1.096
 J5N  C40  H12  single    0.939  0.020  1.096
 J5N  C40  H13  single    0.939  0.020  1.096
 J5N  C40  H14  single    0.939  0.020  1.096
 J5N  C36  H15  single    0.939  0.020  1.096
 J5N  C36  H16  single    0.939  0.020  1.096
 J5N  C35  H17  single    0.939  0.020  1.096
 J5N  C35  H18  single    0.939  0.020  1.096
 J5N  C24  H19  single    0.929  0.020  1.085
 J5N  C23  H20  single    0.929  0.020  1.085
 J5N  C26  H21  single    0.929  0.020  1.085
 J5N  C27  H22  single    0.929  0.020  1.085
 J5N  N19  H23  single    0.868  0.020  1.013
 J5N  C13  H24  single    0.939  0.020  1.096
 J5N  C15  H25  single    0.939  0.020  1.096
 J5N  C15  H26  single    0.939  0.020  1.096
 J5N  C16  H27  single    0.939  0.020  1.096
 J5N  C18  H28  single    0.939  0.020  1.096
 J5N  C18  H29  single    0.939  0.020  1.096
 J5N  C18  H30  single    0.939  0.020  1.096
 J5N  C17  H31  single    0.939  0.020  1.096
 J5N  C17  H32  single    0.939  0.020  1.096
 J5N  C17  H33  single    0.939  0.020  1.096
 J5N  O9   H34  single    0.832  0.020  0.971
 J5N  C3   H35  single    0.939  0.020  1.096
 J5N  C2   H36  single    0.939  0.020  1.096
 J5N  C2   H37  single    0.939  0.020  1.096

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
 J5N  O14  C12  C13  121.01  3.000
 J5N  C13  C12  N1   117.44  3.000
 J5N  O14  C12  N1   121.55  3.000
 J5N  C3   C10  C11  180.00  3.000
 J5N  H1   C11  C10  180.00  3.000
 J5N  H3   C7   H2   108.63  3.000
 J5N  H3   C7   O8   111.33  3.000
 J5N  H2   C7   O8   108.58  3.000
 J5N  H3   C7   C6   109.28  3.000
 J5N  H2   C7   C6   113.73  3.000
 J5N  O8   C7   C6   105.30  3.000
 J5N  H4   C6   O9   111.36  3.000
 J5N  H4   C6   C5   108.66  3.000
 J5N  O9   C6   C5   110.81  3.000
 J5N  H4   C6   C7   109.47  3.000
 J5N  O9   C6   C7   113.66  3.000
 J5N  C5   C6   C7   102.45  3.000
 J5N  C2   N1   C5   111.81  3.000
 J5N  C2   N1   C12  127.76  3.000
 J5N  C5   N1   C12  120.31  3.000
 J5N  H5   C5   C4   112.62  3.000
 J5N  H5   C5   N1   110.44  3.000
 J5N  C4   C5   N1   104.12  3.000
 J5N  H5   C5   C6   110.80  3.000
 J5N  N1   C5   C6   114.26  3.000
 J5N  C4   C5   C6   104.33  3.000
 J5N  H6   C4   C3   112.30  3.000
 J5N  H6   C4   O8   111.14  3.000
 J5N  C3   C4   O8   110.30  3.000
 J5N  H6   C4   C5   112.11  3.000
 J5N  O8   C4   C5   105.52  3.000
 J5N  C3   C4   C5   105.10  3.000
 J5N  C28  C29  S30  112.69  3.000
 J5N  C28  C29  F33  128.88  3.000
 J5N  S30  C29  F33  118.41  3.000
 J5N  C31  S30  C29   87.16  3.000
 J5N  N32  C31  N34  125.00  3.000
 J5N  N32  C31  S30  114.44  3.000
 J5N  N34  C31  S30  120.53  3.000
 J5N  C35  N34  C39  115.18  3.000
 J5N  C39  N34  C31  120.50  3.000
 J5N  C35  N34  C31  117.86  3.000
 J5N  H8   C39  H7   107.85  3.000
 J5N  H8   C39  C38  107.72  3.000
 J5N  H7   C39  C38  110.22  3.000
 J5N  H8   C39  N34  109.92  3.000
 J5N  H7   C39  N34  110.61  3.000
 J5N  C38  C39  N34  110.44  3.000
 J5N  H10  C38  H9   107.20  3.000
 J5N  H10  C38  N37  111.76  3.000
 J5N  H9   C38  N37  109.39  3.000
 J5N  H10  C38  C39  109.18  3.000
 J5N  H9   C38  C39  108.19  3.000
 J5N  N37  C38  C39  110.99  3.000
 J5N  C36  N37  C40  111.74  3.000
 J5N  C36  N37  C38  109.72  3.000
 J5N  C40  N37  C38  111.56  3.000
 J5N  H14  C40  H13  107.81  3.000
 J5N  H14  C40  H12  107.87  3.000
 J5N  H13  C40  H12  107.81  3.000
 J5N  H14  C40  N37  113.25  3.000
 J5N  H13  C40  N37  109.98  3.000
 J5N  H12  C40  N37  109.95  3.000
 J5N  H16  C36  H15  107.26  3.000
 J5N  H16  C36  C35  109.39  3.000
 J5N  H15  C36  C35  108.17  3.000
 J5N  H16  C36  N37  111.71  3.000
 J5N  H15  C36  N37  109.31  3.000
 J5N  C35  C36  N37  110.87  3.000
 J5N  H18  C35  H17  107.77  3.000
 J5N  H18  C35  C36  110.02  3.000
 J5N  H17  C35  C36  109.65  3.000
 J5N  H18  C35  N34  110.08  3.000
 J5N  H17  C35  N34  109.01  3.000
 J5N  C36  C35  N34  110.26  3.000
 J5N  C28  N32  C31  112.82  3.000
 J5N  C25  C28  N32  119.04  3.000
 J5N  C25  C28  C29  128.07  3.000
 J5N  N32  C28  C29  112.87  3.000
 J5N  C26  C25  C24  118.22  3.000
 J5N  C24  C25  C28  122.91  3.000
 J5N  C26  C25  C28  118.86  3.000
 J5N  H19  C24  C23  118.19  3.000
 J5N  H19  C24  C25  121.13  3.000
 J5N  C23  C24  C25  120.67  3.000
 J5N  H20  C23  C22  120.97  3.000
 J5N  H20  C23  C24  118.13  3.000
 J5N  C22  C23  C24  120.87  3.000
 J5N  H21  C26  C27  119.61  3.000
 J5N  H21  C26  C25  119.48  3.000
 J5N  C27  C26  C25  120.91  3.000
 J5N  H22  C27  C22  119.79  3.000
 J5N  H22  C27  C26  119.48  3.000
 J5N  C22  C27  C26  120.73  3.000
 J5N  C20  C22  C27  118.41  3.000
 J5N  C20  C22  C23  123.01  3.000
 J5N  C27  C22  C23  118.57  3.000
 J5N  H23  N19  C13  116.38  3.000
 J5N  H23  N19  C20  120.27  3.000
 J5N  C13  N19  C20  122.79  3.000
 J5N  H24  C13  C15  106.88  3.000
 J5N  H24  C13  N19  107.71  3.000
 J5N  C15  C13  N19  112.10  3.000
 J5N  H24  C13  C12  108.04  3.000
 J5N  C15  C13  C12  114.34  3.000
 J5N  N19  C13  C12  107.52  3.000
 J5N  H26  C15  H25  105.32  3.000
 J5N  H26  C15  C16  108.55  3.000
 J5N  H25  C15  C16  109.26  3.000
 J5N  H26  C15  C13  105.77  3.000
 J5N  H25  C15  C13  109.61  3.000
 J5N  C16  C15  C13  117.60  3.000
 J5N  H27  C16  C17  107.72  3.000
 J5N  H27  C16  C18  108.53  3.000
 J5N  C17  C16  C18  109.44  3.000
 J5N  H27  C16  C15  108.56  3.000
 J5N  C17  C16  C15  108.81  3.000
 J5N  C18  C16  C15  113.60  3.000
 J5N  H30  C18  H29  106.74  3.000
 J5N  H30  C18  H28  108.10  3.000
 J5N  H29  C18  H28  107.36  3.000
 J5N  H30  C18  C16  113.16  3.000
 J5N  H29  C18  C16  110.43  3.000
 J5N  H28  C18  C16  110.80  3.000
 J5N  H33  C17  H32  107.54  3.000
 J5N  H33  C17  H31  107.69  3.000
 J5N  H32  C17  H31  107.76  3.000
 J5N  H33  C17  C16  110.78  3.000
 J5N  H32  C17  C16  111.14  3.000
 J5N  H31  C17  C16  111.74  3.000
 J5N  H34  O9   C6   108.23  3.000
 J5N  C4   O8   C7   106.27  3.000
 J5N  H35  C3   C2   108.36  3.000
 J5N  H35  C3   C4   107.64  3.000
 J5N  C2   C3   C4   102.74  3.000
 J5N  H35  C3   C10  109.16  3.000
 J5N  C2   C3   C10  113.99  3.000
 J5N  C4   C3   C10  114.54  3.000
 J5N  H37  C2   H36  108.32  3.000
 J5N  H37  C2   C3   110.69  3.000
 J5N  H36  C2   C3   111.68  3.000
 J5N  H37  C2   N1   111.59  3.000
 J5N  H36  C2   N1   112.38  3.000
 J5N  C3   C2   N1   102.13  3.000
 J5N  N19  C20  O21  123.00  3.000
 J5N  N19  C20  C22  115.81  3.000
 J5N  O21  C20  C22  121.18  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
 J5N  CONST_01  N32  C31  S30  C29     0.00   0.0  0
 J5N  CONST_02  C31  N32  C28  C29     0.00   0.0  0
 J5N  CONST_03  C26  C25  C28  C29   180.00   0.0  0
 J5N  CONST_04  C24  C25  C28  C29     0.00   0.0  0
 J5N  CONST_05  C28  N32  C31  S30     0.00   0.0  0
 J5N  CONST_06  N32  C28  C29  S30     0.00   0.0  0
 J5N  CONST_07  C25  C28  C29  S30   180.00   0.0  0
 J5N  CONST_08  C25  C28  N32  C31   180.00   0.0  0
 J5N  CONST_09  C28  C29  S30  C31     0.00   0.0  0
 J5N  CONST_10  C26  C25  C28  N32     0.00   0.0  0
 J5N  CONST_11  C24  C25  C28  N32   180.00   0.0  0
 J5N  CONST_12  C27  C26  C25  C28   180.00   0.0  0
 J5N  CONST_13  C23  C24  C25  C28   180.00   0.0  0
 J5N  CONST_14  C22  C27  C26  C25     0.00   0.0  0
 J5N  CONST_15  C22  C23  C24  C25     0.00   0.0  0
 J5N  CONST_16  C27  C26  C25  C24     0.00   0.0  0
 J5N  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 J5N  CONST_18  C26  C27  C22  C23     0.00   0.0  0
 J5N  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 J5N  CONST_20  N34  C31  S30  C29   180.00   0.0  0
 J5N  CONST_21  C28  N32  C31  N34   180.00   0.0  0
 J5N  CONST_22  C31  S30  C29  F33   180.00   0.0  0
 J5N  CONST_23  N32  C28  C29  F33   180.00   0.0  0
 J5N  CONST_24  C25  C28  C29  F33     0.00   0.0  0
 J5N  CONST_25  C20  C22  C23  C24   180.00   0.0  0
 J5N  CONST_26  C20  C22  C27  C26   180.00   0.0  0
 J5N  CONST_27  H21  C26  C25  C28     0.00   0.0  0
 J5N  CONST_28  H19  C24  C25  C28     0.00   0.0  0
 J5N  CONST_29  H22  C27  C26  C25   180.00   0.0  0
 J5N  CONST_30  H20  C23  C24  C25   180.00   0.0  0
 J5N  CONST_31  O14  C12  N1   C5      0.00   0.0  0
 J5N  CONST_32  C13  C12  N1   C5    180.00   0.0  0
 J5N  CONST_33  C2   N1   C12  C13     0.00   0.0  0
 J5N  CONST_34  C2   N1   C12  O14   180.00   0.0  0
 J5N  CONST_35  C13  N19  C20  C22   180.00   0.0  0
 J5N  CONST_36  H23  N19  C20  C22     0.00   0.0  0
 J5N  CONST_37  C13  N19  C20  O21     0.00   0.0  0
 J5N  Var_01    C3   C2   N1   C5     29.24  30.0  1
 J5N  Var_02    C35  N34  C31  S30  -168.37  30.0  2
 J5N  Var_03    C36  C35  N34  C31  -157.78  30.0  1
 J5N  Var_04    C38  C39  N34  C31   158.84  30.0  1
 J5N  Var_05    N37  C36  C35  N34   -54.66  30.0  1
 J5N  Var_06    N37  C38  C39  N34    54.19  30.0  1
 J5N  Var_07    C36  N37  C38  C39   -60.51  30.0  1
 J5N  Var_08    C35  C36  N37  C38    60.80  30.0  1
 J5N  Var_09    H2   C7   O8   C4   -163.44  30.0  1
 J5N  Var_10    O21  C20  C22  C23  -154.22  30.0  2
 J5N  Var_11    H12  C40  N37  C38  -177.66  30.0  3
 J5N  Var_12    C18  C16  C15  C13    75.76  30.0  3
 J5N  Var_13    H28  C18  C16  C15    56.30  30.0  3
 J5N  Var_14    H31  C17  C16  C15    59.53  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
 J5N  chir_01  C6   C5   O9   C7   negativ
 J5N  chir_02  C5   N1   C6   C4   positiv
 J5N  chir_03  C4   O8   C5   C3   negativ
 J5N  chir_04  C13  N19  C12  C15  positiv
 J5N  chir_05  C3   C10  C4   C2   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
 J5N  plan-1  C29  0.020
 J5N  plan-1  S30  0.020
 J5N  plan-1  C31  0.020
 J5N  plan-1  N34  0.020
 J5N  plan-1  N32  0.020
 J5N  plan-1  C28  0.020
 J5N  plan-1  C25  0.020
 J5N  plan-1  F33  0.020
 J5N  plan-2  C28  0.020
 J5N  plan-2  C25  0.020
 J5N  plan-2  C24  0.020
 J5N  plan-2  C23  0.020
 J5N  plan-2  C26  0.020
 J5N  plan-2  C27  0.020
 J5N  plan-2  C22  0.020
 J5N  plan-2  H19  0.020
 J5N  plan-2  H20  0.020
 J5N  plan-2  H21  0.020
 J5N  plan-2  H22  0.020
 J5N  plan-2  C20  0.020
 J5N  plan-3  C22  0.020
 J5N  plan-3  O21  0.020
 J5N  plan-3  N19  0.020
 J5N  plan-3  C13  0.020
 J5N  plan-3  H23  0.020
 J5N  plan-3  C20  0.020
 J5N  plan-4  C12  0.020
 J5N  plan-4  N1   0.020
 J5N  plan-4  C5   0.020
 J5N  plan-4  C13  0.020
 J5N  plan-4  O14  0.020
 J5N  plan-4  C2   0.020

