# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:40:41 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
#
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
 J81  J81  '(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  103  43  .  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_J81
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
 J81  C9   C  CH3   0  -0.662  17.5731  -0.1464   0.7897
 J81  C8   C  CH2   0  -0.419  16.2726   0.6242   0.6093
 J81  C7   C  CH2   0  -0.406  15.0478  -0.2826   0.5857
 J81  C6   C  CH2   0  -0.412  13.7379   0.4761   0.4151
 J81  C5   C  CH2   0  -0.412  12.5164  -0.4343   0.3818
 J81  C4   C  CH2   0  -0.412  11.2063   0.3243   0.2121
 J81  C3   C  CH2   0  -0.416   9.9873  -0.5890   0.1723
 J81  C2   C  CH2   0  -0.475   8.6813   0.1755   0.0024
 J81  C1   C  CH2   0  -0.231   7.4773  -0.7518  -0.0394
 J81  N2   N  NH1   0  -0.647   6.2538   0.0067  -0.1991
 J81  C18  C  C     0   0.561   5.0412  -0.5619  -0.2888
 J81  O    O  O     0  -0.507   4.8876  -1.7764  -0.2762
 J81  C19  C  CH2   0  -0.586   3.8865   0.4161  -0.3928
 J81  C20  C  CH2   0  -0.408   2.5373  -0.2451  -0.6250
 J81  C21  C  CH2   0  -0.454   1.4226   0.7924  -0.6938
 J81  C22  C  CH1   0   0.007   0.0505   0.1807  -0.9727
 J81  O3   O  OH1   0  -0.657  -0.2670  -0.8118  -0.0200
 J81  C23  C  CH1   0   0.040  -1.0550   1.2569  -1.0513
 J81  O2   O  OH1   0  -0.658  -0.6325   2.3792  -1.7912
 J81  C24  C  CH1   0  -0.178  -2.3801   0.7352  -1.6433
 J81  C25  C  CH2   0  -0.133  -3.4184   1.8382  -1.8183
 J81  O5   O  O2    0  -0.494  -3.6720   2.4182  -0.5552
 J81  C28  C  CH1   0   0.255  -4.8938   3.0655  -0.4343
 J81  O9   O  O2    0  -0.499  -5.9700   2.1707  -0.3639
 J81  C27  C  CH1   0  -0.012  -5.9459   1.3012   0.7564
 J81  C26  C  CH2   0  -0.160  -7.1186   0.3514   0.6425
 J81  O8   O  OH1   0  -0.656  -6.9328  -0.4547  -0.4971
 J81  C31  C  CH1   0  -0.003  -5.9523   2.0781   2.0660
 J81  O7   O  OH1   0  -0.674  -7.1878   2.7360   2.2104
 J81  C30  C  CH1   0   0.002  -4.7867   3.0646   2.0648
 J81  O4   O  OH1   0  -0.678  -4.8703   3.8245   3.2479
 J81  C29  C  CH1   0  -0.016  -4.8572   3.9415   0.8215
 J81  O6   O  OH1   0  -0.669  -3.7571   4.8167   0.8380
 J81  N1   N  NH1   0  -0.623  -2.9376  -0.3327  -0.8490
 J81  C17  C  C     0   0.578  -3.5424  -1.4199  -1.3567
 J81  O1   O  O     0  -0.510  -3.6397  -1.6258  -2.5596
 J81  C10  C  CH2   0  -0.584  -4.0808  -2.3778  -0.3148
 J81  C11  C  CH2   0  -0.408  -5.0743  -3.3884  -0.8649
 J81  C12  C  CH2   0  -0.417  -5.7619  -4.1741   0.2432
 J81  C13  C  CH2   0  -0.412  -6.7576  -5.1993  -0.2847
 J81  C14  C  CH2   0  -0.406  -7.4838  -5.9572   0.8183
 J81  C15  C  CH2   0  -0.420  -8.4851  -6.9770   0.2891
 J81  C16  C  CH3   0  -0.662  -9.2148  -7.7232   1.3972
 J81  H1   H  HCH3  0   0.226  18.4385   0.5173   0.7963
 J81  H2   H  HCH3  0   0.215  17.5747  -0.6997   1.7310
 J81  H3   H  HCH3  0   0.215  17.7178  -0.8697  -0.0155
 J81  H4   H  HCH2  0   0.210  16.1644   1.3557   1.4160
 J81  H5   H  HCH2  0   0.210  16.3121   1.2016  -0.3198
 J81  H6   H  HCH2  0   0.206  15.1546  -1.0113  -0.2257
 J81  H7   H  HCH2  0   0.205  15.0125  -0.8663   1.5128
 J81  H8   H  HCH2  0   0.207  13.6280   1.1998   1.2304
 J81  H9   H  HCH2  0   0.206  13.7758   1.0647  -0.5087
 J81  H10  H  HCH2  0   0.208  12.6262  -1.1569  -0.4344
 J81  H11  H  HCH2  0   0.207  12.4784  -1.0241   1.3048
 J81  H12  H  HCH2  0   0.210  11.0934   1.0435   1.0307
 J81  H13  H  HCH2  0   0.209  11.2452   0.9167  -0.7089
 J81  H14  H  HCH2  0   0.215  10.0994  -1.3069  -0.6472
 J81  H15  H  HCH2  0   0.215   9.9474  -1.1809   1.0931
 J81  H16  H  HCH2  0   0.227   8.5653   0.8878   0.8261
 J81  H17  H  HCH2  0   0.228   8.7183   0.7654  -0.9195
 J81  H18  H  HCH2  0   0.227   7.5869  -1.4596  -0.8658
 J81  H19  H  HCH2  0   0.226   7.4368  -1.3443   0.8802
 J81  H20  H  HNH1  0   0.398   6.3178   1.0121  -0.2004
 J81  H21  H  HCH2  0   0.264   3.8587   1.0057   0.5305
 J81  H22  H  HCH2  0   0.259   4.0979   1.1344  -1.1914
 J81  H23  H  HCH2  0   0.221   2.5585  -0.8154  -1.5583
 J81  H24  H  HCH2  0   0.225   2.3405  -0.9624   0.1726
 J81  H25  H  HCH2  0   0.217   1.3832   1.3589   0.2461
 J81  H26  H  HCH2  0   0.230   1.6612   1.5190  -1.4721
 J81  H27  H  HCH1  0   0.221   0.0922  -0.3433  -1.9371
 J81  H28  H  HOH1  0   0.441  -0.1810  -0.4237   0.8580
 J81  H29  H  HCH1  0   0.232  -1.2336   1.6300  -0.0356
 J81  H30  H  HOH1  0   0.446  -0.4139   2.0978  -2.6869
 J81  H31  H  HCH1  0   0.257  -2.1701   0.3329  -2.6395
 J81  H32  H  HCH2  0   0.217  -3.0727   2.5993  -2.5255
 J81  H33  H  HCH2  0   0.227  -4.3219   1.3833  -2.2364
 J81  H34  H  HCH1  0   0.228  -5.0961   3.6875  -1.3178
 J81  H35  H  HCH1  0   0.226  -5.0304   0.6966   0.7520
 J81  H36  H  HCH2  0   0.201  -7.1502  -0.2469   1.5625
 J81  H37  H  HCH2  0   0.206  -8.0578   0.9144   0.5900
 J81  H38  H  HOH1  0   0.453  -7.6596  -1.0819  -0.5378
 J81  H39  H  HCH1  0   0.232  -5.7945   1.3549   2.8807
 J81  H40  H  HOH1  0   0.451  -7.1165   3.3343   2.9622
 J81  H41  H  HCH1  0   0.219  -3.8528   2.4848   2.0411
 J81  H42  H  HOH1  0   0.454  -4.2625   4.5685   3.1745
 J81  H43  H  HCH1  0   0.228  -5.8009   4.5018   0.8456
 J81  H44  H  HOH1  0   0.458  -3.9548   5.5727   0.2771
 J81  H45  H  HNH1  0   0.389  -2.8973  -0.2397   0.1520
 J81  H46  H  HCH2  0   0.262  -3.2309  -2.8925   0.1463
 J81  H47  H  HCH2  0   0.250  -4.5500  -1.7992   0.4857
 J81  H48  H  HCH2  0   0.219  -5.8320  -2.8692  -1.4560
 J81  H49  H  HCH2  0   0.216  -4.5694  -4.0780  -1.5460
 J81  H50  H  HCH2  0   0.209  -5.0128  -4.6802   0.8620
 J81  H51  H  HCH2  0   0.208  -6.2820  -3.4742   0.9072
 J81  H52  H  HCH2  0   0.206  -7.4929  -4.6934  -0.9204
 J81  H53  H  HCH2  0   0.208  -6.2366  -5.9117  -0.9337
 J81  H54  H  HCH2  0   0.206  -6.7512  -6.4658   1.4549
 J81  H55  H  HCH2  0   0.206  -8.0034  -5.2430   1.4670
 J81  H56  H  HCH2  0   0.210  -9.2128  -6.4684  -0.3510
 J81  H57  H  HCH2  0   0.210  -7.9649  -7.6932  -0.3547
 J81  H58  H  HCH3  0   0.216  -8.5146  -8.2680   2.0330
 J81  H59  H  HCH3  0   0.216  -9.7694  -7.0340   2.0366
 J81  H60  H  HCH3  0   0.225  -9.9259  -8.4452   0.9938

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
 J81  C9   C8   single  1.522  0.020  1.522
 J81  C8   C7   single  1.524  0.020  1.524
 J81  C7   C6   single  1.523  0.020  1.523
 J81  C6   C5   single  1.524  0.020  1.524
 J81  C5   C4   single  1.523  0.020  1.523
 J81  C4   C3   single  1.524  0.020  1.524
 J81  C3   C2   single  1.523  0.020  1.523
 J81  C2   C1   single  1.520  0.020  1.520
 J81  C1   N2   single  1.448  0.020  1.448
 J81  N2   C18  single  1.342  0.020  1.342
 J81  O    C18  double  1.224  0.020  1.224
 J81  C18  C19  single  1.517  0.020  1.517
 J81  C16  C15  single  1.522  0.020  1.522
 J81  C20  C19  single  1.520  0.020  1.520
 J81  C20  C21  single  1.524  0.020  1.524
 J81  C15  C14  single  1.524  0.020  1.524
 J81  C21  C22  single  1.528  0.020  1.528
 J81  C14  C13  single  1.523  0.020  1.523
 J81  O3   C22  single  1.412  0.020  1.412
 J81  C22  C23  single  1.545  0.020  1.545
 J81  C13  C12  single  1.524  0.020  1.524
 J81  O2   C23  single  1.409  0.020  1.409
 J81  C12  C11  single  1.522  0.020  1.522
 J81  C23  C24  single  1.542  0.020  1.542
 J81  C24  N1   single  1.443  0.020  1.443
 J81  C24  C25  single  1.525  0.020  1.525
 J81  O1   C17  double  1.224  0.020  1.224
 J81  C17  N1   single  1.344  0.020  1.344
 J81  C17  C10  single  1.514  0.020  1.514
 J81  C11  C10  single  1.520  0.020  1.520
 J81  C25  O5   single  1.413  0.020  1.413
 J81  O5   C28  single  1.388  0.020  1.388
 J81  O6   C29  single  1.406  0.020  1.406
 J81  C28  C29  single  1.532  0.020  1.532
 J81  C28  O9   single  1.401  0.020  1.401
 J81  C29  C30  single  1.523  0.020  1.523
 J81  O9   C27  single  1.418  0.020  1.418
 J81  C30  C31  single  1.527  0.020  1.527
 J81  C30  O4   single  1.409  0.020  1.409
 J81  C27  C31  single  1.523  0.020  1.523
 J81  C27  C26  single  1.513  0.020  1.513
 J81  O8   C26  single  1.408  0.020  1.408
 J81  C31  O7   single  1.407  0.020  1.407
 J81  C9   H1   single  0.970  0.020  1.090
 J81  C9   H2   single  0.970  0.020  1.090
 J81  C9   H3   single  0.970  0.020  1.090
 J81  C8   H4   single  0.970  0.020  1.090
 J81  C8   H5   single  0.970  0.020  1.090
 J81  C7   H6   single  0.970  0.020  1.090
 J81  C7   H7   single  0.970  0.020  1.090
 J81  C6   H8   single  0.970  0.020  1.090
 J81  C6   H9   single  0.970  0.020  1.090
 J81  C5   H10  single  0.970  0.020  1.090
 J81  C5   H11  single  0.970  0.020  1.090
 J81  C4   H12  single  0.970  0.020  1.090
 J81  C4   H13  single  0.970  0.020  1.090
 J81  C3   H14  single  0.970  0.020  1.090
 J81  C3   H15  single  0.970  0.020  1.090
 J81  C2   H16  single  0.970  0.020  1.090
 J81  C2   H17  single  0.970  0.020  1.090
 J81  C1   H18  single  0.970  0.020  1.090
 J81  C1   H19  single  0.970  0.020  1.090
 J81  N2   H20  single  0.860  0.020  1.020
 J81  C19  H21  single  0.970  0.020  1.090
 J81  C19  H22  single  0.970  0.020  1.090
 J81  C20  H23  single  0.970  0.020  1.090
 J81  C20  H24  single  0.970  0.020  1.090
 J81  C21  H25  single  0.970  0.020  1.090
 J81  C21  H26  single  0.970  0.020  1.090
 J81  C22  H27  single  0.970  0.020  1.090
 J81  O3   H28  single  0.850  0.020  0.980
 J81  C23  H29  single  0.970  0.020  1.090
 J81  O2   H30  single  0.850  0.020  0.980
 J81  C24  H31  single  0.970  0.020  1.090
 J81  C25  H32  single  0.970  0.020  1.090
 J81  C25  H33  single  0.970  0.020  1.090
 J81  C28  H34  single  0.970  0.020  1.090
 J81  C27  H35  single  0.970  0.020  1.090
 J81  C26  H36  single  0.970  0.020  1.090
 J81  C26  H37  single  0.970  0.020  1.090
 J81  O8   H38  single  0.850  0.020  0.980
 J81  C31  H39  single  0.970  0.020  1.090
 J81  O7   H40  single  0.850  0.020  0.980
 J81  C30  H41  single  0.970  0.020  1.090
 J81  O4   H42  single  0.850  0.020  0.980
 J81  C29  H43  single  0.970  0.020  1.090
 J81  O6   H44  single  0.850  0.020  0.980
 J81  N1   H45  single  0.860  0.020  1.020
 J81  C10  H46  single  0.970  0.020  1.090
 J81  C10  H47  single  0.970  0.020  1.090
 J81  C11  H48  single  0.970  0.020  1.090
 J81  C11  H49  single  0.970  0.020  1.090
 J81  C12  H50  single  0.970  0.020  1.090
 J81  C12  H51  single  0.970  0.020  1.090
 J81  C13  H52  single  0.970  0.020  1.090
 J81  C13  H53  single  0.970  0.020  1.090
 J81  C14  H54  single  0.970  0.020  1.090
 J81  C14  H55  single  0.970  0.020  1.090
 J81  C15  H56  single  0.970  0.020  1.090
 J81  C15  H57  single  0.970  0.020  1.090
 J81  C16  H58  single  0.970  0.020  1.090
 J81  C16  H59  single  0.970  0.020  1.090
 J81  C16  H60  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
 J81  H3   C9   H2   107.45  3.000
 J81  H3   C9   H1   107.60  3.000
 J81  H2   C9   H1   107.58  3.000
 J81  H3   C9   C8   111.17  3.000
 J81  H2   C9   C8   111.10  3.000
 J81  H1   C9   C8   111.75  3.000
 J81  H5   C8   H4   106.06  3.000
 J81  H5   C8   C7   109.25  3.000
 J81  H4   C8   C7   109.24  3.000
 J81  H5   C8   C9   109.68  3.000
 J81  H4   C8   C9   109.60  3.000
 J81  C7   C8   C9   112.78  3.000
 J81  H7   C7   H6   105.97  3.000
 J81  H7   C7   C6   109.40  3.000
 J81  H6   C7   C6   109.39  3.000
 J81  H7   C7   C8   109.25  3.000
 J81  H6   C7   C8   109.19  3.000
 J81  C6   C7   C8   113.36  3.000
 J81  H9   C6   H8   106.02  3.000
 J81  H9   C6   C5   109.28  3.000
 J81  H8   C6   C5   109.30  3.000
 J81  H9   C6   C7   109.40  3.000
 J81  H8   C6   C7   109.38  3.000
 J81  C5   C6   C7   113.22  3.000
 J81  H11  C5   H10  106.02  3.000
 J81  H11  C5   C4   109.39  3.000
 J81  H10  C5   C4   109.36  3.000
 J81  H11  C5   C6   109.32  3.000
 J81  H10  C5   C6   109.26  3.000
 J81  C4   C5   C6   113.22  3.000
 J81  H13  C4   H12  106.07  3.000
 J81  H13  C4   C3   109.30  3.000
 J81  H12  C4   C3   109.30  3.000
 J81  H13  C4   C5   109.41  3.000
 J81  H12  C4   C5   109.41  3.000
 J81  C3   C4   C5   113.11  3.000
 J81  H15  C3   H14  106.17  3.000
 J81  H15  C3   C2   109.50  3.000
 J81  H14  C3   C2   109.47  3.000
 J81  H15  C3   C4   109.34  3.000
 J81  H14  C3   C4   109.30  3.000
 J81  C2   C3   C4   112.84  3.000
 J81  H17  C2   H16  106.64  3.000
 J81  H17  C2   C1   109.40  3.000
 J81  H16  C2   C1   109.48  3.000
 J81  H17  C2   C3   109.60  3.000
 J81  H16  C2   C3   109.48  3.000
 J81  C1   C2   C3   112.09  3.000
 J81  H19  C1   H18  106.75  3.000
 J81  H19  C1   N2   110.17  3.000
 J81  H18  C1   N2   109.90  3.000
 J81  H19  C1   C2   109.66  3.000
 J81  H18  C1   C2   109.64  3.000
 J81  N2   C1   C2   110.64  3.000
 J81  H20  N2   C18  118.68  3.000
 J81  H20  N2   C1   117.98  3.000
 J81  C18  N2   C1   123.28  3.000
 J81  C19  C18  O    123.02  3.000
 J81  C19  C18  N2   114.79  3.000
 J81  O    C18  N2   122.20  3.000
 J81  H22  C19  H21  105.45  3.000
 J81  H22  C19  C20  110.20  3.000
 J81  H21  C19  C20  109.89  3.000
 J81  H22  C19  C18  109.03  3.000
 J81  H21  C19  C18  107.97  3.000
 J81  C20  C19  C18  113.93  3.000
 J81  H24  C20  H23  106.53  3.000
 J81  H24  C20  C21  110.40  3.000
 J81  H23  C20  C21  109.30  3.000
 J81  H24  C20  C19  109.54  3.000
 J81  H23  C20  C19  109.87  3.000
 J81  C21  C20  C19  111.09  3.000
 J81  H26  C21  H25  105.95  3.000
 J81  H26  C21  C22  109.44  3.000
 J81  H25  C21  C22  109.31  3.000
 J81  H26  C21  C20  108.99  3.000
 J81  H25  C21  C20  109.80  3.000
 J81  C22  C21  C20  113.11  3.000
 J81  H27  C22  C23  108.35  3.000
 J81  H27  C22  O3   105.40  3.000
 J81  C23  C22  O3   111.29  3.000
 J81  H27  C22  C21  108.49  3.000
 J81  C23  C22  C21  111.90  3.000
 J81  O3   C22  C21  111.11  3.000
 J81  H28  O3   C22  108.15  3.000
 J81  H29  C23  C24  109.31  3.000
 J81  H29  C23  O2   105.32  3.000
 J81  C24  C23  O2   109.00  3.000
 J81  H29  C23  C22  107.84  3.000
 J81  C24  C23  C22  113.50  3.000
 J81  O2   C23  C22  111.53  3.000
 J81  H30  O2   C23  108.87  3.000
 J81  H31  C24  N1   107.64  3.000
 J81  H31  C24  C25  106.98  3.000
 J81  N1   C24  C25  109.60  3.000
 J81  H31  C24  C23  107.99  3.000
 J81  C25  C24  C23  112.61  3.000
 J81  N1   C24  C23  111.78  3.000
 J81  H33  C25  H32  107.63  3.000
 J81  H33  C25  O5   111.34  3.000
 J81  H32  C25  O5   110.41  3.000
 J81  H33  C25  C24  107.77  3.000
 J81  H32  C25  C24  111.22  3.000
 J81  O5   C25  C24  108.45  3.000
 J81  C28  O5   C25  115.30  3.000
 J81  H34  C28  C29  109.86  3.000
 J81  H34  C28  O9   105.09  3.000
 J81  C29  C28  O9   110.02  3.000
 J81  H34  C28  O5   110.84  3.000
 J81  O9   C28  O5   112.50  3.000
 J81  C29  C28  O5   108.49  3.000
 J81  C27  O9   C28  114.71  3.000
 J81  H35  C27  C31  106.75  3.000
 J81  H35  C27  C26  107.48  3.000
 J81  C31  C27  C26  112.44  3.000
 J81  H35  C27  O9   110.41  3.000
 J81  C26  C27  O9   108.19  3.000
 J81  C31  C27  O9   111.50  3.000
 J81  H37  C26  H36  107.18  3.000
 J81  H37  C26  O8   111.60  3.000
 J81  H36  C26  O8   111.72  3.000
 J81  H37  C26  C27  110.19  3.000
 J81  H36  C26  C27  107.53  3.000
 J81  O8   C26  C27  108.54  3.000
 J81  H38  O8   C26  107.95  3.000
 J81  H39  C31  C30  108.40  3.000
 J81  H39  C31  O7   110.91  3.000
 J81  C30  C31  O7   111.61  3.000
 J81  H39  C31  C27  107.51  3.000
 J81  O7   C31  C27  109.30  3.000
 J81  C30  C31  C27  109.02  3.000
 J81  H40  O7   C31  107.79  3.000
 J81  H41  C30  C29  108.99  3.000
 J81  H41  C30  O4   110.67  3.000
 J81  C29  C30  O4   111.85  3.000
 J81  H41  C30  C31  107.92  3.000
 J81  O4   C30  C31  107.62  3.000
 J81  C29  C30  C31  109.71  3.000
 J81  H42  O4   C30  108.37  3.000
 J81  H43  C29  O6   110.78  3.000
 J81  H43  C29  C30  108.41  3.000
 J81  O6   C29  C30  108.22  3.000
 J81  H43  C29  C28  106.82  3.000
 J81  C30  C29  C28  109.94  3.000
 J81  O6   C29  C28  112.61  3.000
 J81  H44  O6   C29  108.76  3.000
 J81  H45  N1   C17  117.95  3.000
 J81  H45  N1   C24  117.63  3.000
 J81  C17  N1   C24  124.38  3.000
 J81  C10  C17  O1   122.78  3.000
 J81  C10  C17  N1   114.32  3.000
 J81  O1   C17  N1   122.89  3.000
 J81  H47  C10  H46  105.86  3.000
 J81  H47  C10  C11  109.64  3.000
 J81  H46  C10  C11  110.31  3.000
 J81  H47  C10  C17  108.76  3.000
 J81  H46  C10  C17  108.13  3.000
 J81  C11  C10  C17  113.82  3.000
 J81  H49  C11  H48  106.45  3.000
 J81  H49  C11  C12  109.67  3.000
 J81  H48  C11  C12  109.02  3.000
 J81  H49  C11  C10  110.06  3.000
 J81  H48  C11  C10  109.46  3.000
 J81  C12  C11  C10  112.02  3.000
 J81  H51  C12  H50  106.10  3.000
 J81  H51  C12  C13  109.24  3.000
 J81  H50  C12  C13  109.37  3.000
 J81  H51  C12  C11  109.01  3.000
 J81  H50  C12  C11  109.92  3.000
 J81  C13  C12  C11  112.97  3.000
 J81  H53  C13  H52  106.00  3.000
 J81  H53  C13  C14  109.40  3.000
 J81  H52  C13  C14  109.27  3.000
 J81  H53  C13  C12  109.39  3.000
 J81  H52  C13  C12  109.20  3.000
 J81  C14  C13  C12  113.31  3.000
 J81  H55  C14  H54  106.00  3.000
 J81  H55  C14  C15  109.27  3.000
 J81  H54  C14  C15  109.29  3.000
 J81  H55  C14  C13  109.30  3.000
 J81  H54  C14  C13  109.46  3.000
 J81  C15  C14  C13  113.26  3.000
 J81  H57  C15  H56  106.02  3.000
 J81  H57  C15  C16  109.59  3.000
 J81  H56  C15  C16  109.56  3.000
 J81  H57  C15  C14  109.26  3.000
 J81  H56  C15  C14  109.20  3.000
 J81  C16  C15  C14  112.97  3.000
 J81  H60  C16  H59  107.66  3.000
 J81  H60  C16  H58  107.65  3.000
 J81  H59  C16  H58  107.45  3.000
 J81  H60  C16  C15  111.58  3.000
 J81  H59  C16  C15  111.13  3.000
 J81  H58  C16  C15  111.17  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
 J81  CONST_01  O    C18  N2   C1      0.00   0.0  0
 J81  CONST_02  C19  C18  N2   C1    180.00   0.0  0
 J81  CONST_03  O1   C17  N1   C24     0.00   0.0  0
 J81  CONST_04  C10  C17  N1   C24   180.00   0.0  0
 J81  CONST_05  H20  N2   C18  O     180.00   0.0  0
 J81  CONST_06  H45  N1   C17  O1    180.00   0.0  0
 J81  Var_01    H32  C25  O5   C28    80.56  30.0  1
 J81  Var_02    C6   C7   C8   C9    179.61  30.0  3
 J81  Var_03    C5   C6   C7   C8    179.58  30.0  3
 J81  Var_04    C4   C5   C6   C7    179.96  30.0  3
 J81  Var_05    C3   C4   C5   C6    179.72  30.0  3
 J81  Var_06    C2   C3   C4   C5   -180.00  30.0  3
 J81  Var_07    C1   C2   C3   C4    179.83  30.0  3
 J81  Var_08    N2   C1   C2   C3    179.90  30.0  3
 J81  Var_09    C18  N2   C1   C2    178.86  30.0  3
 J81  Var_10    C20  C19  C18  N2    174.54  30.0  3
 J81  Var_11    C21  C20  C19  C18   178.97  30.0  1
 J81  Var_12    C22  C21  C20  C19   178.09  30.0  3
 J81  Var_13    C11  C10  C17  N1    164.27  30.0  3
 J81  Var_14    C12  C11  C10  C17  -170.47  30.0  1
 J81  Var_15    C13  C12  C11  C10  -179.69  30.0  1
 J81  Var_16    C14  C13  C12  C11  -178.08  30.0  1
 J81  Var_17    C15  C14  C13  C12   179.68  30.0  1
 J81  Var_18    C16  C15  C14  C13  -179.56  30.0  1
 J81  Var_19    H1   C9   C8   C7    179.55  30.0  3
 J81  Var_20    H58  C16  C15  C14   -59.89  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
 J81  chir_01  C22  C21  O3   C23  negativ
 J81  chir_02  C23  O2   C22  C24  positiv
 J81  chir_03  C24  N1   C23  C25  positiv
 J81  chir_04  C28  O5   O9   C29  negativ
 J81  chir_05  C27  O9   C26  C31  positiv
 J81  chir_06  C31  O7   C27  C30  negativ
 J81  chir_07  C30  O4   C29  C31  positiv
 J81  chir_08  C29  O6   C30  C28  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
 J81  plan-1  C1   0.020
 J81  plan-1  N2   0.020
 J81  plan-1  C18  0.020
 J81  plan-1  O    0.020
 J81  plan-1  C19  0.020
 J81  plan-1  H20  0.020
 J81  plan-2  C24  0.020
 J81  plan-2  N1   0.020
 J81  plan-2  C17  0.020
 J81  plan-2  O1   0.020
 J81  plan-2  C10  0.020
 J81  plan-2  H45  0.020

