# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:57:34 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[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(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H](N)[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
 J6B  J6B  "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide"
  ligand  76  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J6B
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
 J6B  C1   C  C     0   0.001    7.6929  -0.5002  -1.4938
 J6B  C2   C  C     0  -0.099    6.3641  -1.2265  -1.2651
 J6B  C3   C  CR15  0   0.025    6.7407  -2.4756  -0.4449
 J6B  O5   O  O     0  -0.499    8.5573  -0.9888  -0.4875
 J6B  N6   N  NR5   0  -0.488    5.5551  -0.2576  -0.5302
 J6B  C7   C  CR15  0  -0.119    7.3980   0.9724  -1.2614
 J6B  C8   C  CH2   0  -0.302    6.3187   0.9256  -0.1730
 J6B  C11  C  CH1   0  -0.214    3.5144   0.4642   0.6324
 J6B  C12  C  C     0   0.572    4.2642  -0.5205  -0.2681
 J6B  C14  C  CH2   0  -0.446    3.7994   0.1113   2.0948
 J6B  C19  C  CH3   0  -0.651    3.5047   0.5572   4.5274
 J6B  C21  C  CR6   0  -0.037    0.1287   0.7428  -0.9850
 J6B  C22  C  CR16  0  -0.427   -0.3605   0.8550  -2.2819
 J6B  C24  C  CR6   0  -0.168   -2.6421   0.5289  -1.4936
 J6B  C27  C  CR5   0   0.415   -4.0885   0.4146  -1.7108
 J6B  C30  C  CR5   0   0.334   -6.0998  -0.1387  -0.9772
 J6B  C33  C  CH2   0  -0.312   -8.4584  -0.3582  -0.4115
 J6B  C34  C  CH2   0  -0.282   -9.3379  -1.4464   0.1735
 J6B  O13  O  O     0  -0.491    3.7160  -1.5345  -0.6739
 J6B  C4   C  CH2   0  -0.205    8.2712  -2.3617  -0.3502
 J6B  O31  O  OH1   0  -0.669    6.3069  -3.6425  -1.0922
 J6B  N39  N  NH2   0  -0.794    8.5745   1.7627  -1.0028
 J6B  C17  C  CH1   0  -0.233    3.1270   1.0226   3.1245
 J6B  C18  C  CH3   0  -0.666    3.5039   2.4864   2.9239
 J6B  N15  N  NH1   0  -0.651    2.1015   0.4074   0.3680
 J6B  O20  O  O     0  -0.478    2.3019   1.4468  -1.6162
 J6B  C26  C  CR16  0  -0.284   -0.7703   0.5313   0.0572
 J6B  C25  C  CR16  0  -0.272   -2.1251   0.4232  -0.1994
 J6B  C23  C  CR6   0   0.542   -1.7133   0.7405  -2.5094
 J6B  F39  F  F     0  -0.306   -2.1379   0.8306  -3.7786
 J6B  N31  N  N     0  -0.487   -4.8352  -0.1129  -0.6885
 J6B  S29  S  S2    0   0.181   -6.4784   0.5318  -2.5493
 J6B  C28  C  CR15  0  -0.603   -4.7966   0.8149  -2.8012
 J6B  N32  N  NT    0  -0.495   -7.0580  -0.6608  -0.1832
 J6B  C37  C  CH2   0  -0.300   -6.7165  -0.9935   1.1905
 J6B  C36  C  CH2   0  -0.288   -7.6490  -2.0661   1.7159
 J6B  N35  N  NT    0  -0.416   -9.0323  -1.6653   1.5700
 J6B  C38  C  CH3   0  -0.518   -9.9358  -2.6204   2.1706
 J6B  H1   H  H     0   0.253    8.1053  -0.6982  -2.4905
 J6B  H2   H  H     0   0.277    5.8697  -1.5106  -2.1958
 J6B  H3   H  HCR5  0   0.227    6.3046  -2.3922   0.5577
 J6B  H4   H  HCR5  0   0.259    6.9293   1.3474  -2.1763
 J6B  H5   H  HCH2  0   0.263    5.7062   1.8256  -0.1798
 J6B  H6   H  HCH2  0   0.241    6.7726   0.8332   0.8200
 J6B  H7   H  HCH1  0   0.272    3.8507   1.4830   0.4372
 J6B  H8   H  HCH2  0   0.250    3.4994  -0.9271   2.2719
 J6B  H9   H  HCH2  0   0.248    4.8822   0.1454   2.2514
 J6B  H10  H  HCH3  0   0.216    4.5796   0.6609   4.6937
 J6B  H11  H  HCH3  0   0.230    2.9921   1.1458   5.2893
 J6B  H12  H  HCH3  0   0.227    3.2434  -0.4905   4.6849
 J6B  H13  H  HCR6  0   0.282    0.3077   1.0202  -3.1168
 J6B  H15  H  HCH2  0   0.243   -8.7173   0.6124   0.0278
 J6B  H16  H  HCH2  0   0.249  -10.3794  -1.1328   0.0753
 J6B  H17  H  HCH2  0   0.202   -9.2194  -2.3673  -0.4235
 J6B  H18  H  HCH2  0   0.243    8.6778  -2.7110   0.5996
 J6B  H19  H  HCH2  0   0.209    8.7255  -2.9481  -1.1611
 J6B  H20  H  HOH1  0   0.456    6.5065  -4.3945  -0.5263
 J6B  H21  H  HNH2  0   0.355    8.3203   2.7384  -0.9202
 J6B  H22  H  HNH2  0   0.346    8.9896   1.4993  -0.1178
 J6B  H24  H  HCH1  0   0.224    2.0406   0.9293   3.0205
 J6B  H25  H  HCH3  0   0.231    3.1540   2.8791   1.9679
 J6B  H26  H  HCH3  0   0.235    3.0692   3.1104   3.7062
 J6B  H27  H  HCH3  0   0.217    4.5886   2.6171   2.9621
 J6B  H28  H  HNH1  0   0.407    1.5496  -0.2376   0.9104
 J6B  H29  H  HCR6  0   0.259   -0.4359   0.4736   1.0848
 J6B  H30  H  HCR6  0   0.276   -2.8110   0.2649   0.6207
 J6B  H31  H  HCR5  0   0.298   -4.4660   1.2863  -3.7100
 J6B  H32  H  HCH2  0   0.268   -5.6903  -1.3518   1.2247
 J6B  H33  H  HCH2  0   0.233   -6.7778  -0.0996   1.8231
 J6B  H34  H  HCH2  0   0.200   -7.4386  -3.0160   1.1947
 J6B  H35  H  HCH2  0   0.247   -7.4292  -2.2247   2.7740
 J6B  H37  H  HCH3  0   0.235   -9.7057  -2.7338   3.2308
 J6B  H38  H  HCH3  0   0.235  -10.9637  -2.2648   2.0871
 J6B  H39  H  HCH3  0   0.195   -9.8870  -3.6176   1.7068
 J6B  C16  C  C     0   0.561    1.6002   0.8928  -0.7823
 J6B  H14  H  HCH2  0   0.263   -8.6595  -0.3035  -1.4826

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
 J6B  O31  C3   single    1.403  0.020  1.403
 J6B  C4   O5   single    1.409  0.020  1.409
 J6B  C4   C3   single    1.538  0.020  1.538
 J6B  O5   C1   single    1.414  0.020  1.414
 J6B  C3   C2   single    1.541  0.020  1.541
 J6B  C1   C2   single    1.532  0.020  1.532
 J6B  C1   C7   single    1.520  0.020  1.520
 J6B  C2   N6   single    1.461  0.020  1.461
 J6B  N39  C7   single    1.441  0.020  1.441
 J6B  C7   C8   single    1.534  0.020  1.534
 J6B  N6   C8   single    1.453  0.020  1.453
 J6B  N6   C12  single    1.343  0.020  1.343
 J6B  O13  C12  double    1.222  0.020  1.222
 J6B  C12  C11  single    1.531  0.020  1.531
 J6B  C11  C14  single    1.531  0.020  1.531
 J6B  C11  N15  single    1.439  0.020  1.439
 J6B  C14  C17  single    1.531  0.020  1.531
 J6B  N15  C16  single    1.345  0.020  1.345
 J6B  O20  C16  double    1.223  0.020  1.223
 J6B  C17  C19  single    1.525  0.020  1.525
 J6B  C17  C18  single    1.525  0.020  1.525
 J6B  C16  C21  single    1.493  0.020  1.493
 J6B  C26  C21  aromatic  1.393  0.020  1.393
 J6B  C26  C25  aromatic  1.383  0.020  1.383
 J6B  C21  C22  aromatic  1.391  0.020  1.391
 J6B  C25  C24  aromatic  1.398  0.020  1.398
 J6B  C22  C23  aromatic  1.377  0.020  1.377
 J6B  C24  C23  aromatic  1.393  0.020  1.393
 J6B  C24  C27  single    1.467  0.020  1.467
 J6B  C23  F39  single    1.341  0.020  1.341
 J6B  C37  C36  single    1.515  0.020  1.515
 J6B  C37  N32  single    1.454  0.020  1.454
 J6B  N31  C27  aromatic  1.371  0.020  1.371
 J6B  N31  C30  aromatic  1.297  0.020  1.297
 J6B  C27  C28  aromatic  1.360  0.020  1.360
 J6B  N35  C36  single    1.448  0.020  1.448
 J6B  N35  C38  single    1.445  0.020  1.445
 J6B  N35  C34  single    1.446  0.020  1.446
 J6B  C30  N32  single    1.350  0.020  1.350
 J6B  C30  S29  aromatic  1.751  0.020  1.751
 J6B  N32  C33  single    1.451  0.020  1.451
 J6B  C28  S29  aromatic  1.724  0.020  1.724
 J6B  C33  C34  single    1.517  0.020  1.517
 J6B  C1   H1   single    0.970  0.020  1.090
 J6B  C2   H2   single    0.970  0.020  1.090
 J6B  C3   H3   single    0.970  0.020  1.090
 J6B  C7   H4   single    0.970  0.020  1.090
 J6B  C8   H5   single    0.970  0.020  1.090
 J6B  C8   H6   single    0.970  0.020  1.090
 J6B  C11  H7   single    0.970  0.020  1.090
 J6B  C14  H8   single    0.970  0.020  1.090
 J6B  C14  H9   single    0.970  0.020  1.090
 J6B  C19  H10  single    0.970  0.020  1.090
 J6B  C19  H11  single    0.970  0.020  1.090
 J6B  C19  H12  single    0.970  0.020  1.090
 J6B  C22  H13  single    0.930  0.020  1.080
 J6B  C33  H14  single    0.970  0.020  1.090
 J6B  C33  H15  single    0.970  0.020  1.090
 J6B  C34  H16  single    0.970  0.020  1.090
 J6B  C34  H17  single    0.970  0.020  1.090
 J6B  C4   H18  single    0.970  0.020  1.090
 J6B  C4   H19  single    0.970  0.020  1.090
 J6B  O31  H20  single    0.850  0.020  0.980
 J6B  N39  H21  single    0.890  0.020  1.040
 J6B  N39  H22  single    0.890  0.020  1.040
 J6B  C17  H24  single    0.970  0.020  1.090
 J6B  C18  H25  single    0.970  0.020  1.090
 J6B  C18  H26  single    0.970  0.020  1.090
 J6B  C18  H27  single    0.970  0.020  1.090
 J6B  N15  H28  single    0.860  0.020  1.020
 J6B  C26  H29  single    0.930  0.020  1.080
 J6B  C25  H30  single    0.930  0.020  1.080
 J6B  C28  H31  single    0.930  0.020  1.080
 J6B  C37  H32  single    0.970  0.020  1.090
 J6B  C37  H33  single    0.970  0.020  1.090
 J6B  C36  H34  single    0.970  0.020  1.090
 J6B  C36  H35  single    0.970  0.020  1.090
 J6B  C38  H37  single    0.970  0.020  1.090
 J6B  C38  H38  single    0.970  0.020  1.090
 J6B  C38  H39  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
 J6B  H1   C1   C7   112.76  3.000
 J6B  H1   C1   O5   110.77  3.000
 J6B  C7   C1   O5   110.17  3.000
 J6B  H1   C1   C2   112.11  3.000
 J6B  C7   C1   C2   105.57  3.000
 J6B  O5   C1   C2   105.09  3.000
 J6B  H2   C2   N6   110.54  3.000
 J6B  H2   C2   C3   110.70  3.000
 J6B  N6   C2   C3   113.91  3.000
 J6B  H2   C2   C1   112.90  3.000
 J6B  N6   C2   C1   103.95  3.000
 J6B  C3   C2   C1   104.59  3.000
 J6B  H3   C3   O31  111.23  3.000
 J6B  H3   C3   C4   109.51  3.000
 J6B  O31  C3   C4   113.44  3.000
 J6B  H3   C3   C2   109.13  3.000
 J6B  C4   C3   C2   102.48  3.000
 J6B  O31  C3   C2   110.67  3.000
 J6B  C4   O5   C1   106.38  3.000
 J6B  C12  N6   C8   128.07  3.000
 J6B  C12  N6   C2   120.04  3.000
 J6B  C8   N6   C2   111.89  3.000
 J6B  H4   C7   N39  108.18  3.000
 J6B  H4   C7   C8   107.60  3.000
 J6B  N39  C7   C8   117.65  3.000
 J6B  H4   C7   C1   106.70  3.000
 J6B  C8   C7   C1   102.44  3.000
 J6B  N39  C7   C1   113.61  3.000
 J6B  H6   C8   H5   107.96  3.000
 J6B  H6   C8   C7   110.75  3.000
 J6B  H5   C8   C7   111.48  3.000
 J6B  H6   C8   N6   111.84  3.000
 J6B  H5   C8   N6   112.09  3.000
 J6B  C7   C8   N6   102.73  3.000
 J6B  H7   C11  N15  107.87  3.000
 J6B  H7   C11  C14  109.20  3.000
 J6B  N15  C11  C14  110.44  3.000
 J6B  H7   C11  C12  110.17  3.000
 J6B  N15  C11  C12  110.34  3.000
 J6B  C14  C11  C12  108.81  3.000
 J6B  O13  C12  C11  120.63  3.000
 J6B  C11  C12  N6   117.36  3.000
 J6B  O13  C12  N6   121.92  3.000
 J6B  H9   C14  H8   106.10  3.000
 J6B  H9   C14  C17  108.65  3.000
 J6B  H8   C14  C17  109.59  3.000
 J6B  H9   C14  C11  108.28  3.000
 J6B  H8   C14  C11  108.78  3.000
 J6B  C17  C14  C11  115.06  3.000
 J6B  H12  C19  H11  107.74  3.000
 J6B  H12  C19  H10  107.74  3.000
 J6B  H11  C19  H10  107.75  3.000
 J6B  H12  C19  C17  111.49  3.000
 J6B  H11  C19  C17  111.19  3.000
 J6B  H10  C19  C17  110.78  3.000
 J6B  C26  C21  C22  118.89  3.000
 J6B  C22  C21  C16  117.73  3.000
 J6B  C26  C21  C16  123.36  3.000
 J6B  H13  C22  C23  119.47  3.000
 J6B  H13  C22  C21  120.98  3.000
 J6B  C23  C22  C21  119.55  3.000
 J6B  C23  C24  C25  116.12  3.000
 J6B  C23  C24  C27  124.16  3.000
 J6B  C25  C24  C27  119.72  3.000
 J6B  C28  C27  N31  115.29  3.000
 J6B  C28  C27  C24  127.51  3.000
 J6B  N31  C27  C24  117.16  3.000
 J6B  N32  C30  S29  121.53  3.000
 J6B  S29  C30  N31  113.76  3.000
 J6B  N32  C30  N31  124.67  3.000
 J6B  H15  C33  H14  107.79  3.000
 J6B  H15  C33  N32  110.46  3.000
 J6B  H14  C33  N32  110.05  3.000
 J6B  H15  C33  C34  110.10  3.000
 J6B  H14  C33  C34  107.92  3.000
 J6B  N32  C33  C34  110.45  3.000
 J6B  H17  C34  H16  107.05  3.000
 J6B  H17  C34  N35  111.92  3.000
 J6B  H16  C34  N35  109.38  3.000
 J6B  H17  C34  C33  109.13  3.000
 J6B  H16  C34  C33  108.20  3.000
 J6B  N35  C34  C33  111.01  3.000
 J6B  H19  C4   H18  108.52  3.000
 J6B  H19  C4   O5   111.34  3.000
 J6B  H18  C4   O5   108.74  3.000
 J6B  H19  C4   C3   109.06  3.000
 J6B  H18  C4   C3   113.65  3.000
 J6B  O5   C4   C3   105.56  3.000
 J6B  H20  O31  C3   108.33  3.000
 J6B  H22  N39  H21  106.42  3.000
 J6B  H22  N39  C7   110.43  3.000
 J6B  H21  N39  C7   109.79  3.000
 J6B  H24  C17  C18  108.33  3.000
 J6B  H24  C17  C19  107.87  3.000
 J6B  C18  C17  C19  110.65  3.000
 J6B  H24  C17  C14  108.73  3.000
 J6B  C18  C17  C14  111.99  3.000
 J6B  C19  C17  C14  109.16  3.000
 J6B  H27  C18  H26  107.57  3.000
 J6B  H27  C18  H25  107.80  3.000
 J6B  H26  C18  H25  107.13  3.000
 J6B  H27  C18  C17  110.82  3.000
 J6B  H26  C18  C17  110.87  3.000
 J6B  H25  C18  C17  112.43  3.000
 J6B  H28  N15  C16  119.16  3.000
 J6B  H28  N15  C11  117.67  3.000
 J6B  C16  N15  C11  120.59  3.000
 J6B  H29  C26  C25  118.34  3.000
 J6B  H29  C26  C21  121.29  3.000
 J6B  C25  C26  C21  120.36  3.000
 J6B  H30  C25  C26  119.49  3.000
 J6B  H30  C25  C24  118.62  3.000
 J6B  C26  C25  C24  121.88  3.000
 J6B  F39  C23  C24  119.29  3.000
 J6B  F39  C23  C22  117.51  3.000
 J6B  C24  C23  C22  123.20  3.000
 J6B  C30  N31  C27  111.87  3.000
 J6B  C28  S29  C30   89.04  3.000
 J6B  H31  C28  S29  119.68  3.000
 J6B  H31  C28  C27  130.24  3.000
 J6B  S29  C28  C27  110.02  3.000
 J6B  C37  N32  C33  115.03  3.000
 J6B  C33  N32  C30  120.80  3.000
 J6B  C37  N32  C30  118.53  3.000
 J6B  H33  C37  H32  107.65  3.000
 J6B  H33  C37  C36  110.03  3.000
 J6B  H32  C37  C36  109.67  3.000
 J6B  H33  C37  N32  110.20  3.000
 J6B  H32  C37  N32  109.07  3.000
 J6B  C36  C37  N32  110.18  3.000
 J6B  H35  C36  H34  107.11  3.000
 J6B  H35  C36  N35  109.27  3.000
 J6B  H34  C36  N35  111.89  3.000
 J6B  H35  C36  C37  108.36  3.000
 J6B  H34  C36  C37  109.16  3.000
 J6B  N35  C36  C37  110.92  3.000
 J6B  C38  N35  C36  111.87  3.000
 J6B  C38  N35  C34  111.66  3.000
 J6B  C36  N35  C34  109.95  3.000
 J6B  H39  C38  H38  107.75  3.000
 J6B  H39  C38  H37  107.81  3.000
 J6B  H38  C38  H37  107.88  3.000
 J6B  H39  C38  N35  113.32  3.000
 J6B  H38  C38  N35  109.99  3.000
 J6B  H37  C38  N35  109.91  3.000
 J6B  O20  C16  N15  122.19  3.000
 J6B  O20  C16  C21  121.24  3.000
 J6B  N15  C16  C21  116.56  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
 J6B  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 J6B  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 J6B  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 J6B  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 J6B  CONST_05  C27  C24  C23  C22   180.00   0.0  0
 J6B  CONST_06  C30  N31  C27  C24   180.00   0.0  0
 J6B  CONST_07  S29  C28  C27  C24   180.00   0.0  0
 J6B  CONST_08  C26  C25  C24  C27   180.00   0.0  0
 J6B  CONST_09  S29  C30  N31  C27     0.00   0.0  0
 J6B  CONST_10  C30  S29  C28  C27     0.00   0.0  0
 J6B  CONST_11  C28  C27  N31  C30     0.00   0.0  0
 J6B  CONST_12  C23  C22  C21  C26     0.00   0.0  0
 J6B  CONST_13  C23  C24  C25  C26     0.00   0.0  0
 J6B  CONST_18  S29  C28  C27  N31     0.00   0.0  0
 J6B  CONST_19  C28  S29  C30  N31     0.00   0.0  0
 J6B  CONST_20  N32  C30  N31  C27   180.00   0.0  0
 J6B  CONST_21  N32  C30  S29  C28   180.00   0.0  0
 J6B  CONST_22  C25  C26  C21  C16   180.00   0.0  0
 J6B  CONST_23  C23  C22  C21  C16   180.00   0.0  0
 J6B  CONST_24  F39  C23  C22  C21   180.00   0.0  0
 J6B  CONST_25  F39  C23  C24  C27     0.00   0.0  0
 J6B  CONST_26  F39  C23  C24  C25   180.00   0.0  0
 J6B  CONST_27  H30  C25  C26  C21   180.00   0.0  0
 J6B  CONST_28  H29  C26  C21  C22   180.00   0.0  0
 J6B  CONST_29  H13  C22  C23  C24   180.00   0.0  0
 J6B  CONST_30  H31  C28  C27  C24     0.00   0.0  0
 J6B  CONST_31  O13  C12  N6   C2      0.00   0.0  0
 J6B  CONST_32  C11  C12  N6   C2    180.00   0.0  0
 J6B  CONST_33  O13  C12  N6   C8    180.00   0.0  0
 J6B  CONST_34  C11  C12  N6   C8      0.00   0.0  0
 J6B  CONST_35  C21  C16  N15  C11   180.00   0.0  0
 J6B  CONST_37  O20  C16  N15  C11     0.00   0.0  0
 J6B  Var_01    C3   C4   O5   C1    -40.53  30.0  1
 J6B  Var_02    C7   C8   N6   C2     26.67  30.0  1
 J6B  Var_03    C36  C37  N32  C30  -155.44  30.0  1
 J6B  Var_04    C34  C33  N32  C30   156.39  30.0  1
 J6B  Var_05    N31  C30  N32  C33   164.41  30.0  1
 J6B  Var_06    C36  N35  C34  C33   -59.98  30.0  1
 J6B  Var_07    C37  C36  N35  C34    60.39  30.0  1
 J6B  Var_08    N35  C36  C37  N32   -54.73  30.0  1
 J6B  Var_09    N35  C34  C33  N32    54.11  30.0  1
 J6B  Var_10    N15  C16  C21  C22  -161.20  30.0  2
 J6B  Var_11    H37  C38  N35  C34  -177.74  30.0  3
 J6B  Var_12    C19  C17  C14  C11  -179.72  30.0  3
 J6B  Var_13    H10  C19  C17  C14    63.82  30.0  3
 J6B  Var_14    H25  C18  C17  C14    63.90  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
 J6B  chir_01  C1   O5   C2   C7   negativ
 J6B  chir_02  C2   N6   C3   C1   positiv
 J6B  chir_03  C3   O31  C2   C4   positiv
 J6B  chir_04  C7   N39  C8   C1   positiv
 J6B  chir_05  C11  N15  C14  C12  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
 J6B  plan-1  C24  0.020
 J6B  plan-1  C27  0.020
 J6B  plan-1  C30  0.020
 J6B  plan-1  N31  0.020
 J6B  plan-1  S29  0.020
 J6B  plan-1  C28  0.020
 J6B  plan-1  N32  0.020
 J6B  plan-1  H31  0.020
 J6B  plan-2  C21  0.020
 J6B  plan-2  C22  0.020
 J6B  plan-2  C24  0.020
 J6B  plan-2  C27  0.020
 J6B  plan-2  C26  0.020
 J6B  plan-2  C25  0.020
 J6B  plan-2  C23  0.020
 J6B  plan-2  F39  0.020
 J6B  plan-2  H13  0.020
 J6B  plan-2  H29  0.020
 J6B  plan-2  H30  0.020
 J6B  plan-2  C16  0.020
 J6B  plan-3  C2   0.020
 J6B  plan-3  N6   0.020
 J6B  plan-3  C8   0.020
 J6B  plan-3  C11  0.020
 J6B  plan-3  C12  0.020
 J6B  plan-3  O13  0.020
 J6B  plan-4  C11  0.020
 J6B  plan-4  C21  0.020
 J6B  plan-4  N15  0.020
 J6B  plan-4  O20  0.020
 J6B  plan-4  H28  0.020
 J6B  plan-4  C16  0.020

