# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:39:12 2022
#   Inital geometry file: a 219 line input string
#   Ligand name: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
#
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
 JB9  JB9  ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide  ligand  94  49  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JB9
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
 JB9  C4   C  CH1   0   0.022    4.9249   0.0424   0.2483
 JB9  C5   C  CH1   0  -0.010    5.2186  -1.4306   0.5746
 JB9  C6   C  CH2   0  -0.166    4.1240  -2.3679   0.1091
 JB9  C8   C  CH3   0  -0.783   10.6987   2.1772   0.4451
 JB9  N2   N  NH1   0  -0.646    8.5403   1.1068   0.5152
 JB9  C3   C  CH1   0   0.031    6.1164   0.9027   0.6530
 JB9  C1   C  CH1   0   0.346    7.5436  -1.1339   0.4003
 JB9  C2   C  CH1   0  -0.176    7.4108   0.3457   0.0488
 JB9  CAM  C  C1    0  -0.206   10.2716  -3.3490  -0.4955
 JB9  CAN  C  C2    0  -0.519   11.4479  -3.6555   0.0360
 JB9  CAO  C  CH1   0   0.003    0.1886   1.0206   0.4557
 JB9  CAP  C  CH1   0   0.002    0.3487   2.3182  -0.3383
 JB9  CAQ  C  CH1   0  -0.020    1.6131   2.2379  -1.1848
 JB9  CAS  C  CH1   0   0.286    2.6375   0.7150   0.2537
 JB9  CAT  C  CH1   0  -0.003    1.4604   0.7037   1.2323
 JB9  CAZ  C  CH2   0  -0.219   -1.6761   0.0257   1.6084
 JB9  CBA  C  CR5   0   0.136   -3.1150   0.4051   1.6635
 JB9  CBB  C  CR15  0  -0.067   -3.8338   1.1782   0.7868
 JB9  CBG  C  CR6   0   0.151   -6.9486   0.8563  -0.2073
 JB9  CBH  C  CR16  0  -0.339   -7.7227  -0.1909   0.2749
 JB9  CBI  C  CR6   0   0.107   -8.3466  -1.0923  -0.5893
 JB9  CBJ  C  CR16  0  -0.327   -8.1375  -0.9447  -1.9634
 JB9  CBK  C  CR16  0  -0.227   -7.3656   0.0982  -2.4519
 JB9  CBL  C  CR16  0  -0.312   -6.7780   1.0036  -1.5794
 JB9  CBM  C  C1    0  -0.291   -9.1747  -2.1628  -0.0175
 JB9  CBN  C  C1    0  -0.226  -10.3174  -2.6587  -0.5026
 JB9  CBO  C  CH2   0  -0.401  -11.0912  -2.2289  -1.7182
 JB9  CBQ  C  C     0   0.556  -12.9375  -1.1301  -0.8092
 JB9  NBC  N  NR5   0  -0.234   -5.0685   1.2020   1.3113
 JB9  NBD  N  N     0  -0.103   -5.1262   0.4942   2.4243
 JB9  NBE  N  N     0  -0.318   -3.9493   0.0165   2.6494
 JB9  NBP  N  N     0  -0.491  -12.5096  -2.1569  -1.4499
 JB9  NBR  N  NH2   0  -0.827  -12.1673  -0.1040  -0.3258
 JB9  NBS  N  NH2   0  -0.827  -14.2920  -0.9388  -0.6691
 JB9  O1   O  O2    0  -0.485    8.6590  -1.6475  -0.2146
 JB9  O3   O  OH1   0  -0.647    5.8830   2.2190   0.2410
 JB9  O4   O  O2    0  -0.515    3.7932   0.4827   0.9751
 JB9  O5   O  O2    0  -0.491    6.4122  -1.8180  -0.0694
 JB9  O6   O  OH1   0  -0.666    4.4640  -3.6770   0.4947
 JB9  OAR  O  O2    0  -0.474    2.7398   1.9552  -0.3812
 JB9  OAU  O  OH1   0  -0.656    1.3078  -0.5565   1.8336
 JB9  OAV  O  OH1   0  -0.669    0.4337   3.4396   0.5047
 JB9  OAY  O  O2    0  -0.507   -0.9287   1.1807   1.2928
 JB9  H1   H  HCH1  0   0.246    4.7620   0.1477  -0.8329
 JB9  H2   H  HCH1  0   0.227    5.3294  -1.5291   1.6675
 JB9  H3   H  HCH2  0   0.204    3.1760  -2.0545   0.5580
 JB9  H4   H  HCH2  0   0.200    4.0129  -2.2763  -0.9808
 JB9  H5   H  HCH3  0   0.265   11.0211   3.0701  -0.0871
 JB9  H6   H  HCH3  0   0.251   10.4683   2.4458   1.4744
 JB9  H7   H  HCH3  0   0.271   11.5386   1.4810   0.4577
 JB9  H8   H  HNH1  0   0.402    8.6708   1.1805   1.5128
 JB9  H9   H  HCH1  0   0.213    6.2034   0.8436   1.7519
 JB9  H10  H  HCH1  0   0.181    7.6097  -1.2473   1.5005
 JB9  H11  H  HCH1  0   0.274    7.3658   0.4393  -1.0390
 JB9  H12  H  HCH2  0   0.228    8.2919  -3.6436   0.2239
 JB9  H13  H  HCH2  0   0.222    9.3555  -2.8058   1.3612
 JB9  H14  H  H     0   0.253   10.1184  -3.4504  -1.5658
 JB9  H16  H  H     0   0.242   11.6335  -3.5674   1.1001
 JB9  H17  H  H     0   0.245   12.2683  -4.0127  -0.5721
 JB9  H19  H  HCH1  0   0.229    0.0119   0.2073  -0.2661
 JB9  H20  H  HCH1  0   0.233   -0.5075   2.3989  -1.0240
 JB9  H21  H  HCH1  0   0.227    1.4537   1.4253  -1.9132
 JB9  H22  H  HCH1  0   0.184    2.4767  -0.0743  -0.5057
 JB9  H23  H  HCH1  0   0.225    1.6285   1.4909   1.9801
 JB9  H24  H  HCH2  0   0.200    0.9361   3.8196  -2.4344
 JB9  H25  H  HCH2  0   0.206    2.1582   4.3134  -1.2615
 JB9  H26  H  HCH2  0   0.237   -1.3749  -0.4048   2.5678
 JB9  H27  H  HCH2  0   0.230   -1.5210  -0.7483   0.8478
 JB9  H28  H  HCR5  0   0.305   -3.5695   1.6903  -0.1227
 JB9  H29  H  HCH2  0   0.300   -5.9813   2.7218   0.2530
 JB9  H30  H  HCH2  0   0.302   -6.9182   2.0580   1.5863
 JB9  H31  H  HCR6  0   0.254   -7.8567  -0.3070   1.3449
 JB9  H32  H  HCR6  0   0.268   -8.5593  -1.6626  -2.6544
 JB9  H33  H  HCR6  0   0.261   -7.2143   0.2012  -3.5184
 JB9  H34  H  HCR6  0   0.260   -6.1817   1.8205  -1.9680
 JB9  H35  H  HCH2  0   0.220  -10.6926  -1.2847  -2.1127
 JB9  H36  H  HCH2  0   0.247  -10.9345  -2.9696  -2.5099
 JB9  H38  H  HNH2  0   0.395  -11.2311  -0.3304  -0.0323
 JB9  H39  H  HNH2  0   0.390  -12.6122   0.5760   0.2687
 JB9  H40  H  HNH2  0   0.377  -14.8398  -1.7440  -0.9264
 JB9  H41  H  HOH1  0   0.450    6.6140   2.7614   0.5560
 JB9  H42  H  HOH1  0   0.457    3.7361  -4.2548   0.2494
 JB9  H43  H  HOH1  0   0.456    2.0274  -0.6880   2.4592
 JB9  H44  H  HOH1  0   0.454   -0.3733   3.4805   1.0288
 JB9  H45  H  HOH1  0   0.456    3.0682   4.0885  -3.3650
 JB9  H46  H  H     0   0.254   -8.8241  -2.5589   0.9310
 JB9  H47  H  H     0   0.247  -10.7953  -3.4468   0.0718
 JB9  H37  H  HNH2  0   0.382  -14.6048  -0.5193   0.1924
 JB9  CAL  C  CH2   0  -0.205    9.0927  -2.8991   0.3001
 JB9  C7   C  C     0   0.526    9.5415   1.5408  -0.2829
 JB9  CAW  C  CH2   0  -0.152    1.8758   3.5138  -1.9558
 JB9  OAX  O  OH1   0  -0.669    2.8834   3.2645  -2.9061
 JB9  CBF  C  CH2   0  -0.429   -6.2697   1.7975   0.7512
 JB9  O7   O  O     0  -0.493    9.5231   1.4335  -1.4982

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
 JB9  NBS  CBQ  single    1.375  0.020  1.375
 JB9  CBQ  NBP  double    1.284  0.020  1.284
 JB9  CBQ  NBR  single    1.371  0.020  1.371
 JB9  NBP  CBO  single    1.445  0.020  1.445
 JB9  CBO  CBN  single    1.504  0.020  1.504
 JB9  CBN  CBM  double    1.337  0.020  1.337
 JB9  CBM  CBI  single    1.469  0.020  1.469
 JB9  CBJ  CBI  aromatic  1.398  0.020  1.398
 JB9  CBJ  CBK  aromatic  1.386  0.020  1.386
 JB9  CBI  CBH  aromatic  1.396  0.020  1.396
 JB9  CBK  CBL  aromatic  1.388  0.020  1.388
 JB9  CBH  CBG  aromatic  1.389  0.020  1.389
 JB9  CBL  CBG  aromatic  1.390  0.020  1.390
 JB9  CBG  CBF  single    1.505  0.020  1.505
 JB9  CBF  NBC  single    1.453  0.020  1.453
 JB9  C8   C7   single    1.508  0.020  1.508
 JB9  NBC  NBD  aromatic  1.320  0.020  1.320
 JB9  NBC  CBB  aromatic  1.342  0.020  1.342
 JB9  NBD  NBE  aromatic  1.290  0.020  1.290
 JB9  O3   C3   single    1.399  0.020  1.399
 JB9  N2   C7   single    1.352  0.020  1.352
 JB9  N2   C2   single    1.440  0.020  1.440
 JB9  OAV  CAP  single    1.406  0.020  1.406
 JB9  CBB  CBA  aromatic  1.372  0.020  1.372
 JB9  C7   O7   double    1.220  0.020  1.220
 JB9  C3   C2   single    1.533  0.020  1.533
 JB9  C3   C4   single    1.524  0.020  1.524
 JB9  NBE  CBA  aromatic  1.349  0.020  1.349
 JB9  CBA  CAZ  single    1.489  0.020  1.489
 JB9  OAY  CAO  single    1.405  0.020  1.405
 JB9  OAY  CAZ  single    1.411  0.020  1.411
 JB9  O4   C4   single    1.415  0.020  1.415
 JB9  O4   CAS  single    1.382  0.020  1.382
 JB9  CAT  OAU  single    1.405  0.020  1.405
 JB9  CAT  CAO  single    1.524  0.020  1.524
 JB9  CAT  CAS  single    1.531  0.020  1.531
 JB9  C2   C1   single    1.527  0.020  1.527
 JB9  CAP  CAO  single    1.530  0.020  1.530
 JB9  CAP  CAQ  single    1.524  0.020  1.524
 JB9  OAR  CAS  single    1.397  0.020  1.397
 JB9  OAR  CAQ  single    1.413  0.020  1.413
 JB9  C4   C5   single    1.537  0.020  1.537
 JB9  CAN  CAM  double    1.327  0.020  1.327
 JB9  CAL  CAM  single    1.492  0.020  1.492
 JB9  CAL  O1   single    1.421  0.020  1.421
 JB9  C1   O1   single    1.373  0.020  1.373
 JB9  C1   O5   single    1.403  0.020  1.403
 JB9  CAW  CAQ  single    1.514  0.020  1.514
 JB9  CAW  OAX  single    1.407  0.020  1.407
 JB9  C5   O5   single    1.410  0.020  1.410
 JB9  C5   C6   single    1.514  0.020  1.514
 JB9  C6   O6   single    1.406  0.020  1.406
 JB9  C4   H1   single    0.970  0.020  1.090
 JB9  C5   H2   single    0.970  0.020  1.090
 JB9  C6   H3   single    0.970  0.020  1.090
 JB9  C6   H4   single    0.970  0.020  1.090
 JB9  C8   H5   single    0.970  0.020  1.090
 JB9  C8   H6   single    0.970  0.020  1.090
 JB9  C8   H7   single    0.970  0.020  1.090
 JB9  N2   H8   single    0.860  0.020  1.020
 JB9  C3   H9   single    0.970  0.020  1.090
 JB9  C1   H10  single    0.970  0.020  1.090
 JB9  C2   H11  single    0.970  0.020  1.090
 JB9  CAL  H12  single    0.970  0.020  1.090
 JB9  CAL  H13  single    0.970  0.020  1.090
 JB9  CAM  H14  single    0.930  0.020  1.080
 JB9  CAN  H16  single    0.930  0.020  1.080
 JB9  CAN  H17  single    0.930  0.020  1.080
 JB9  CAO  H19  single    0.970  0.020  1.090
 JB9  CAP  H20  single    0.970  0.020  1.090
 JB9  CAQ  H21  single    0.970  0.020  1.090
 JB9  CAS  H22  single    0.970  0.020  1.090
 JB9  CAT  H23  single    0.970  0.020  1.090
 JB9  CAW  H24  single    0.970  0.020  1.090
 JB9  CAW  H25  single    0.970  0.020  1.090
 JB9  CAZ  H26  single    0.970  0.020  1.090
 JB9  CAZ  H27  single    0.970  0.020  1.090
 JB9  CBB  H28  single    0.930  0.020  1.080
 JB9  CBF  H29  single    0.970  0.020  1.090
 JB9  CBF  H30  single    0.970  0.020  1.090
 JB9  CBH  H31  single    0.930  0.020  1.080
 JB9  CBJ  H32  single    0.930  0.020  1.080
 JB9  CBK  H33  single    0.930  0.020  1.080
 JB9  CBL  H34  single    0.930  0.020  1.080
 JB9  CBO  H35  single    0.970  0.020  1.090
 JB9  CBO  H36  single    0.970  0.020  1.090
 JB9  NBR  H38  single    0.890  0.020  1.040
 JB9  NBR  H39  single    0.890  0.020  1.040
 JB9  NBS  H40  single    0.890  0.020  1.040
 JB9  O3   H41  single    0.850  0.020  0.980
 JB9  O6   H42  single    0.850  0.020  0.980
 JB9  OAU  H43  single    0.850  0.020  0.980
 JB9  OAV  H44  single    0.850  0.020  0.980
 JB9  OAX  H45  single    0.850  0.020  0.980
 JB9  CBM  H46  single    0.930  0.020  1.080
 JB9  CBN  H47  single    0.930  0.020  1.080
 JB9  NBS  H37  single    0.890  0.020  1.040

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
 JB9  H1   C4   O4   110.92  3.000
 JB9  H1   C4   C3   108.85  3.000
 JB9  O4   C4   C3   108.24  3.000
 JB9  H1   C4   C5   109.22  3.000
 JB9  O4   C4   C5   110.00  3.000
 JB9  C3   C4   C5   109.58  3.000
 JB9  H2   C5   O5   110.06  3.000
 JB9  H2   C5   C6   108.78  3.000
 JB9  O5   C5   C6   107.54  3.000
 JB9  H2   C5   C4   108.37  3.000
 JB9  C6   C5   C4   112.94  3.000
 JB9  O5   C5   C4   109.14  3.000
 JB9  H4   C6   H3   107.17  3.000
 JB9  H4   C6   O6   111.95  3.000
 JB9  H3   C6   O6   111.31  3.000
 JB9  H4   C6   C5   109.04  3.000
 JB9  H3   C6   C5   108.83  3.000
 JB9  O6   C6   C5   108.48  3.000
 JB9  H7   C8   H6   108.03  3.000
 JB9  H7   C8   H5   107.52  3.000
 JB9  H6   C8   H5   108.83  3.000
 JB9  H7   C8   C7   109.09  3.000
 JB9  H6   C8   C7   113.46  3.000
 JB9  H5   C8   C7   109.73  3.000
 JB9  H8   N2   C2   117.41  3.000
 JB9  H8   N2   C7   117.68  3.000
 JB9  C2   N2   C7   124.02  3.000
 JB9  H9   C3   O3   110.90  3.000
 JB9  H9   C3   C2   107.83  3.000
 JB9  O3   C3   C2   111.51  3.000
 JB9  H9   C3   C4   107.20  3.000
 JB9  C2   C3   C4   110.50  3.000
 JB9  O3   C3   C4   108.82  3.000
 JB9  H10  C1   O5   109.30  3.000
 JB9  H10  C1   O1   110.97  3.000
 JB9  O5   C1   O1   108.83  3.000
 JB9  H10  C1   C2   109.45  3.000
 JB9  O5   C1   C2   108.98  3.000
 JB9  O1   C1   C2   109.27  3.000
 JB9  H11  C2   C1   108.41  3.000
 JB9  H11  C2   C3   109.05  3.000
 JB9  C1   C2   C3   109.56  3.000
 JB9  H11  C2   N2   108.03  3.000
 JB9  C1   C2   N2   111.69  3.000
 JB9  C3   C2   N2   110.04  3.000
 JB9  H14  CAM  CAN  119.89  3.000
 JB9  H14  CAM  CAL  116.26  3.000
 JB9  CAN  CAM  CAL  123.82  3.000
 JB9  H17  CAN  H16  116.67  3.000
 JB9  H17  CAN  CAM  121.56  3.000
 JB9  H16  CAN  CAM  121.77  3.000
 JB9  H19  CAO  OAY  110.30  3.000
 JB9  H19  CAO  CAT  108.32  3.000
 JB9  OAY  CAO  CAT  112.57  3.000
 JB9  H19  CAO  CAP  107.63  3.000
 JB9  CAT  CAO  CAP  110.71  3.000
 JB9  OAY  CAO  CAP  107.20  3.000
 JB9  H20  CAP  OAV  111.25  3.000
 JB9  H20  CAP  CAQ  107.66  3.000
 JB9  OAV  CAP  CAQ  108.97  3.000
 JB9  H20  CAP  CAO  107.72  3.000
 JB9  CAQ  CAP  CAO  109.30  3.000
 JB9  OAV  CAP  CAO  111.83  3.000
 JB9  H21  CAQ  OAR  110.09  3.000
 JB9  H21  CAQ  CAW  108.04  3.000
 JB9  OAR  CAQ  CAW  108.66  3.000
 JB9  H21  CAQ  CAP  106.61  3.000
 JB9  CAW  CAQ  CAP  112.49  3.000
 JB9  OAR  CAQ  CAP  110.88  3.000
 JB9  H22  CAS  OAR  109.38  3.000
 JB9  H22  CAS  O4   111.08  3.000
 JB9  OAR  CAS  O4   108.98  3.000
 JB9  H22  CAS  CAT  108.76  3.000
 JB9  OAR  CAS  CAT  110.70  3.000
 JB9  O4   CAS  CAT  107.95  3.000
 JB9  H23  CAT  OAU  111.60  3.000
 JB9  H23  CAT  CAS  108.19  3.000
 JB9  OAU  CAT  CAS  111.34  3.000
 JB9  H23  CAT  CAO  109.00  3.000
 JB9  CAS  CAT  CAO  108.33  3.000
 JB9  OAU  CAT  CAO  108.31  3.000
 JB9  H27  CAZ  H26  106.96  3.000
 JB9  H27  CAZ  OAY  110.35  3.000
 JB9  H26  CAZ  OAY  111.86  3.000
 JB9  H27  CAZ  CBA  110.02  3.000
 JB9  H26  CAZ  CBA  109.50  3.000
 JB9  OAY  CAZ  CBA  108.14  3.000
 JB9  NBE  CBA  CBB  107.78  3.000
 JB9  NBE  CBA  CAZ  123.46  3.000
 JB9  CBB  CBA  CAZ  128.76  3.000
 JB9  H28  CBB  NBC  123.21  3.000
 JB9  H28  CBB  CBA  132.77  3.000
 JB9  NBC  CBB  CBA  104.02  3.000
 JB9  CBL  CBG  CBH  119.40  3.000
 JB9  CBL  CBG  CBF  120.45  3.000
 JB9  CBH  CBG  CBF  120.12  3.000
 JB9  H31  CBH  CBI  119.11  3.000
 JB9  H31  CBH  CBG  119.49  3.000
 JB9  CBI  CBH  CBG  121.41  3.000
 JB9  CBM  CBI  CBJ  122.95  3.000
 JB9  CBJ  CBI  CBH  118.26  3.000
 JB9  CBM  CBI  CBH  118.78  3.000
 JB9  H32  CBJ  CBK  119.42  3.000
 JB9  H32  CBJ  CBI  119.96  3.000
 JB9  CBK  CBJ  CBI  120.61  3.000
 JB9  H33  CBK  CBL  119.89  3.000
 JB9  H33  CBK  CBJ  119.78  3.000
 JB9  CBL  CBK  CBJ  120.33  3.000
 JB9  H34  CBL  CBK  119.96  3.000
 JB9  H34  CBL  CBG  120.09  3.000
 JB9  CBK  CBL  CBG  119.95  3.000
 JB9  H46  CBM  CBN  117.23  3.000
 JB9  H46  CBM  CBI  115.07  3.000
 JB9  CBN  CBM  CBI  127.65  3.000
 JB9  H47  CBN  CBO  114.11  3.000
 JB9  H47  CBN  CBM  116.96  3.000
 JB9  CBO  CBN  CBM  128.84  3.000
 JB9  H36  CBO  H35  105.65  3.000
 JB9  H36  CBO  NBP  107.95  3.000
 JB9  H35  CBO  NBP  112.34  3.000
 JB9  H36  CBO  CBN  108.51  3.000
 JB9  H35  CBO  CBN  110.45  3.000
 JB9  NBP  CBO  CBN  111.66  3.000
 JB9  NBS  CBQ  NBR  114.42  3.000
 JB9  NBR  CBQ  NBP  125.97  3.000
 JB9  NBS  CBQ  NBP  119.37  3.000
 JB9  NBD  NBC  CBF  120.57  3.000
 JB9  NBD  NBC  CBB  111.11  3.000
 JB9  CBF  NBC  CBB  128.12  3.000
 JB9  NBE  NBD  NBC  107.81  3.000
 JB9  NBD  NBE  CBA  109.28  3.000
 JB9  CBQ  NBP  CBO  117.36  3.000
 JB9  H39  NBR  H38  112.99  3.000
 JB9  H39  NBR  CBQ  117.73  3.000
 JB9  H38  NBR  CBQ  117.18  3.000
 JB9  H37  NBS  H40  112.48  3.000
 JB9  H37  NBS  CBQ  116.78  3.000
 JB9  H40  NBS  CBQ  113.48  3.000
 JB9  CAL  O1   C1   114.52  3.000
 JB9  H41  O3   C3   107.88  3.000
 JB9  CAS  O4   C4   116.94  3.000
 JB9  C1   O5   C5   113.30  3.000
 JB9  H42  O6   C6   107.85  3.000
 JB9  CAS  OAR  CAQ  112.20  3.000
 JB9  H43  OAU  CAT  108.64  3.000
 JB9  H44  OAV  CAP  108.03  3.000
 JB9  CAZ  OAY  CAO  117.45  3.000
 JB9  H13  CAL  H12  107.46  3.000
 JB9  H13  CAL  O1   110.39  3.000
 JB9  H12  CAL  O1   110.49  3.000
 JB9  H13  CAL  CAM  110.62  3.000
 JB9  H12  CAL  CAM  109.60  3.000
 JB9  O1   CAL  CAM  108.28  3.000
 JB9  O7   C7   N2   123.27  3.000
 JB9  O7   C7   C8   121.97  3.000
 JB9  N2   C7   C8   114.76  3.000
 JB9  H25  CAW  H24  107.07  3.000
 JB9  H25  CAW  OAX  111.87  3.000
 JB9  H24  CAW  OAX  111.57  3.000
 JB9  H25  CAW  CAQ  109.70  3.000
 JB9  H24  CAW  CAQ  107.95  3.000
 JB9  OAX  CAW  CAQ  108.60  3.000
 JB9  H45  OAX  CAW  107.95  3.000
 JB9  H30  CBF  H29  107.80  3.000
 JB9  H30  CBF  NBC  107.14  3.000
 JB9  H29  CBF  NBC  107.78  3.000
 JB9  H30  CBF  CBG  111.67  3.000
 JB9  H29  CBF  CBG  111.03  3.000
 JB9  NBC  CBF  CBG  111.23  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
 JB9  CONST_01  NBD  NBC  CBB  CBA     0.00   0.0  0
 JB9  CONST_02  NBC  NBD  NBE  CBA     0.00   0.0  0
 JB9  CONST_03  NBE  NBD  NBC  CBB     0.00   0.0  0
 JB9  CONST_04  NBD  NBE  CBA  CBB     0.00   0.0  0
 JB9  CONST_05  CBJ  CBI  CBH  CBG     0.00   0.0  0
 JB9  CONST_06  CBJ  CBK  CBL  CBG     0.00   0.0  0
 JB9  CONST_07  CBK  CBJ  CBI  CBH     0.00   0.0  0
 JB9  CONST_08  CBK  CBL  CBG  CBH     0.00   0.0  0
 JB9  CONST_09  CBL  CBK  CBJ  CBI     0.00   0.0  0
 JB9  CONST_10  CBL  CBG  CBH  CBI     0.00   0.0  0
 JB9  CONST_11  NBE  CBA  CBB  NBC     0.00   0.0  0
 JB9  CONST_12  NBC  CBB  CBA  CAZ   180.00   0.0  0
 JB9  CONST_13  NBD  NBE  CBA  CAZ   180.00   0.0  0
 JB9  CONST_14  CBF  NBC  CBB  CBA   180.00   0.0  0
 JB9  CONST_15  CBI  CBH  CBG  CBF   180.00   0.0  0
 JB9  CONST_16  CBK  CBL  CBG  CBF   180.00   0.0  0
 JB9  CONST_17  NBE  NBD  NBC  CBF   180.00   0.0  0
 JB9  CONST_18  CBM  CBI  CBH  CBG   180.00   0.0  0
 JB9  CONST_19  CBM  CBI  CBJ  CBK   180.00   0.0  0
 JB9  CONST_20  H33  CBK  CBL  CBG   180.00   0.0  0
 JB9  CONST_21  H32  CBJ  CBI  CBH   180.00   0.0  0
 JB9  CONST_22  H34  CBL  CBG  CBH   180.00   0.0  0
 JB9  CONST_23  H31  CBH  CBI  CBJ   180.00   0.0  0
 JB9  CONST_24  H28  CBB  NBC  NBD   180.00   0.0  0
 JB9  CONST_25  C2   N2   C7   C8    180.00   0.0  0
 JB9  CONST_26  O7   C7   N2   C2      0.00   0.0  0
 JB9  CONST_27  NBS  CBQ  NBP  CBO   180.00   0.0  0
 JB9  CONST_28  NBR  CBQ  NBP  CBO     0.00   0.0  0
 JB9  CONST_29  H8   N2   C7   C8      0.00   0.0  0
 JB9  CONST_30  H40  NBS  CBQ  NBP     0.00   0.0  0
 JB9  CONST_33  H39  NBR  CBQ  NBP   180.00   0.0  0
 JB9  Var_01    CBG  CBF  NBC  CBB    84.64  30.0  1
 JB9  Var_02    NBC  CBF  CBG  CBH    78.28  30.0  2
 JB9  Var_03    CBA  CAZ  OAY  CAO  -143.27  30.0  3
 JB9  Var_04    OAY  CAZ  CBA  CBB    45.27  30.0  2
 JB9  Var_05    CBN  CBM  CBI  CBH   142.72  30.0  1
 JB9  Var_06    CBO  CBN  CBM  CBI    -2.73   0.0  2
 JB9  Var_07    CAM  CAL  O1   C1    177.88  30.0  2
 JB9  Var_08    O1   CAL  CAM  CAN   124.30  30.0  2
 JB9  Var_09    NBP  CBO  CBN  CBM  -136.09  30.0  2
 JB9  Var_10    H16  CAN  CAM  CAL    -1.84   0.0  2
 JB9  Var_11    H5   C8   C7   N2   -137.49  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
 JB9  chir_01  C4   C3   O4   C5   positiv
 JB9  chir_02  C5   O5   C4   C6   negativ
 JB9  chir_03  C3   O3   C4   C2   negativ
 JB9  chir_04  C1   O1   O5   C2   positiv
 JB9  chir_05  C2   N2   C3   C1   positiv
 JB9  chir_06  CAO  OAY  CAT  CAP  positiv
 JB9  chir_07  CAP  OAV  CAO  CAQ  positiv
 JB9  chir_08  CAQ  OAR  CAP  CAW  negativ
 JB9  chir_09  CAS  OAR  O4   CAT  negativ
 JB9  chir_10  CAT  OAU  CAS  CAO  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
 JB9  plan-1  CAZ  0.020
 JB9  plan-1  CBA  0.020
 JB9  plan-1  CBB  0.020
 JB9  plan-1  NBC  0.020
 JB9  plan-1  NBD  0.020
 JB9  plan-1  NBE  0.020
 JB9  plan-1  H28  0.020
 JB9  plan-1  CBF  0.020
 JB9  plan-2  C8   0.020
 JB9  plan-2  N2   0.020
 JB9  plan-2  C2   0.020
 JB9  plan-2  H8   0.020
 JB9  plan-2  C7   0.020
 JB9  plan-2  O7   0.020
 JB9  plan-3  CBG  0.020
 JB9  plan-3  CBH  0.020
 JB9  plan-3  CBI  0.020
 JB9  plan-3  CBJ  0.020
 JB9  plan-3  CBK  0.020
 JB9  plan-3  CBL  0.020
 JB9  plan-3  CBM  0.020
 JB9  plan-3  H31  0.020
 JB9  plan-3  H32  0.020
 JB9  plan-3  H33  0.020
 JB9  plan-3  H34  0.020
 JB9  plan-3  CBF  0.020
 JB9  plan-4  CBO  0.020
 JB9  plan-4  CBQ  0.020
 JB9  plan-4  NBP  0.020
 JB9  plan-4  NBR  0.020
 JB9  plan-4  NBS  0.020
 JB9  plan-4  H38  0.020
 JB9  plan-4  H39  0.020
 JB9  plan-4  H40  0.020
 JB9  plan-4  H37  0.020
 JB9  plan-5  CBI  0.020
 JB9  plan-5  CBM  0.020
 JB9  plan-5  CBN  0.020
 JB9  plan-5  CBO  0.020
 JB9  plan-5  H46  0.020
 JB9  plan-5  H47  0.020
 JB9  plan-6  CAM  0.020
 JB9  plan-6  CAN  0.020
 JB9  plan-6  H14  0.020
 JB9  plan-6  H16  0.020
 JB9  plan-6  H17  0.020
 JB9  plan-6  CAL  0.020

