# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 18:11:57 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)NCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
#
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
 NJ5  NJ5  '[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate'  ligand  89  49  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NJ5
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
 NJ5  C11  C  CH3    0  -0.675   2.7062  -6.9330  -2.1982
 NJ5  C12  C  CH2    0  -0.425   3.2358  -6.2171  -0.9641
 NJ5  C13  C  CH2    0  -0.555   3.4888  -4.7406  -1.2341
 NJ5  C14  C  C      0   0.543   3.8277  -3.9379   0.0063
 NJ5  O1   O  O      0  -0.415   3.2770  -4.1586   1.0793
 NJ5  N2   N  NH1    0  -0.667   4.7444  -2.9742  -0.1724
 NJ5  C15  C  CH2    0  -0.268   5.0532  -1.9448   0.7995
 NJ5  C16  C  CH2    0  -0.464   4.9451  -0.5514   0.1939
 NJ5  C17  C  CH2    0  -0.425   4.9711   0.5408   1.2596
 NJ5  C18  C  CH2    0  -0.414   4.4192   1.8627   0.7392
 NJ5  C19  C  CH2    0  -0.571   4.1508   2.8703   1.8633
 NJ5  C20  C  C      0   0.475   3.4141   4.0717   1.3163
 NJ5  O2   O  O      0  -0.294   3.9983   5.0036   0.7762
 NJ5  N3   N  NH1    0  -0.721   2.0721   4.0077   1.4305
 NJ5  C21  C  CH1    0  -0.116   1.1634   4.9399   0.8173
 NJ5  C22  C  CH1    0   0.298   0.4492   4.3166  -0.3919
 NJ5  O3   O  O2     0  -0.652  -0.3270   3.2170  -0.0141
 NJ5  P1   P  P      0   1.366   0.0958   1.6313  -0.2393
 NJ5  O4   O  O      0  -0.711   1.2833   1.5634  -1.1408
 NJ5  O5   O  OP    -1  -0.806  -1.1707   0.8990  -0.5210
 NJ5  O6   O  O2     0  -0.677   0.5128   1.3787   1.3395
 NJ5  P2   P  P      0   1.336   1.1590   0.0704   2.0709
 NJ5  O7   O  O      0  -0.888   1.9937  -0.7407   1.1356
 NJ5  O8   O  OP    -1  -0.897   1.7046   0.5703   3.3741
 NJ5  O9   O  O2     0  -0.522  -0.2445  -0.7504   2.3595
 NJ5  C23  C  CH2    0  -0.164  -0.1632  -2.1472   2.5283
 NJ5  C24  C  CH1    0   0.042  -1.2742  -2.8451   1.7629
 NJ5  O10  O  O2     0  -0.477  -1.2891  -2.4623   0.3838
 NJ5  C25  C  CH1    0   0.162  -0.9653  -3.5499  -0.4281
 NJ5  N4   N  NR6    0  -0.455  -0.1494  -3.0932  -1.5493
 NJ5  C26  C  CR16   0  -0.006   0.8004  -2.1249  -1.3709
 NJ5  C27  C  CR16   0  -0.412   1.5828  -1.6819  -2.3710
 NJ5  C28  C  CR6    0   0.492   1.4539  -2.2388  -3.6894
 NJ5  O11  O  O      0  -0.447   2.1081  -1.9357  -4.6732
 NJ5  N5   N  NR16   0  -0.605   0.4752  -3.2214  -3.7777
 NJ5  C29  C  CR6    0   0.721  -0.3605  -3.6695  -2.7847
 NJ5  O12  O  O      0  -0.564  -1.2090  -4.5115  -2.9979
 NJ5  C30  C  CH1    0  -0.010  -0.2637  -4.5492   0.4873
 NJ5  O13  O  OH1    0  -0.607  -0.3298  -5.8351  -0.0590
 NJ5  C31  C  CH1    0  -0.056  -1.0700  -4.3557   1.7761
 NJ5  O14  O  OH1    0  -0.611  -2.3210  -4.9891   1.6887
 NJ5  O15  O  O2     0  -0.505  -0.3765   5.2641  -0.9953
 NJ5  C32  C  CH1    0  -0.016  -1.4013   5.7904  -0.1661
 NJ5  C33  C  CH2    0  -0.202  -2.1872   6.7810  -0.9973
 NJ5  O16  O  OH1    0  -0.658  -2.8139   6.0956  -2.0549
 NJ5  C34  C  CH1    0  -0.033  -0.7913   6.4492   1.0755
 NJ5  O17  O  OH1    0  -0.690  -1.7920   6.8420   1.9914
 NJ5  C35  C  CH1    0   0.034   0.1371   5.4810   1.8033
 NJ5  O18  O  OH1    0  -0.633   0.8200   6.1172   2.8534
 NJ5  H1   H  HCH3   0   0.182   2.5231  -7.9885  -1.9959
 NJ5  H2   H  HCH3   0   0.237   1.7644  -6.4927  -2.5320
 NJ5  H3   H  HCH3   0   0.242   3.4121  -6.8730  -3.0281
 NJ5  H12  H  HCH2   0   0.237   2.5203  -6.3193  -0.1468
 NJ5  H11  H  HCH2   0   0.256   4.1586  -6.6939  -0.6234
 NJ5  H14  H  HCH2   0   0.204   4.2592  -4.6233  -2.0008
 NJ5  H13  H  HCH2   0   0.269   2.5805  -4.2939  -1.6521
 NJ5  H15  H  HNH1   0   0.362   5.1505  -2.8779  -1.0894
 NJ5  H17  H  HCH2   0   0.220   4.3284  -2.0295   1.6053
 NJ5  H16  H  HCH2   0   0.232   6.0482  -2.1123   1.2247
 NJ5  H19  H  HCH2   0   0.236   5.7372  -0.3919  -0.5458
 NJ5  H18  H  HCH2   0   0.276   3.9885  -0.4956  -0.3260
 NJ5  H21  H  HCH2   0   0.201   4.3419   0.2182   2.0923
 NJ5  H20  H  HCH2   0   0.232   5.9823   0.6743   1.6585
 NJ5  H23  H  HCH2   0   0.203   5.1020   2.3036   0.0066
 NJ5  H22  H  HCH2   0   0.185   3.4814   1.6592   0.2180
 NJ5  H24  H  HCH2   0   0.287   3.5678   2.3772   2.6443
 NJ5  H25  H  HCH2   0   0.235   5.0892   3.2049   2.3106
 NJ5  H26  H  HNH1   0   0.373   1.6750   3.1721   1.8355
 NJ5  H27  H  HCH1   0   0.254   1.7576   5.7761   0.4415
 NJ5  H28  H  HCH1   0   0.203   1.1921   4.0337  -1.1430
 NJ5  H29  H  HCH2   0   0.197   0.8099  -2.5328   2.2064
 NJ5  H30  H  HCH2   0   0.249  -0.2813  -2.4094   3.5864
 NJ5  H31  H  HCH1   0   0.274  -2.2422  -2.5775   2.1980
 NJ5  H32  H  HCH1   0   0.210  -1.8590  -4.0067  -0.8612
 NJ5  H33  H  HCR6   0   0.305   0.9242  -1.7189  -0.3736
 NJ5  H34  H  HCR6   0   0.293   2.2908  -0.8909  -2.1814
 NJ5  H35  H  HNR6   0   0.426   0.3345  -3.6482  -4.6851
 NJ5  H36  H  HCH1   0   0.196   0.7758  -4.2363   0.6531
 NJ5  H37  H  HOH1   0   0.460   0.3103  -6.3962   0.3898
 NJ5  H38  H  HCH1   0   0.171  -0.5131  -4.6855   2.6639
 NJ5  H39  H  HOH1   0   0.458  -2.1814  -5.8831   1.3550
 NJ5  H40  H  HCH1   0   0.280  -2.0823   4.9929   0.1607
 NJ5  H41  H  HCH2   0   0.244  -2.9228   7.2691  -0.3467
 NJ5  H42  H  HCH2   0   0.145  -1.5086   7.5645  -1.3633
 NJ5  H43  H  HOH1   0   0.456  -3.3629   6.7232  -2.5331
 NJ5  H44  H  HCH1   0   0.250  -0.1923   7.3144   0.7547
 NJ5  H45  H  HOH1   0   0.445  -2.0379   7.7548   1.8194
 NJ5  H46  H  HCH1   0   0.221  -0.4697   4.6450   2.1844
 NJ5  H47  H  HOH1   0   0.440   0.1591   6.4541   3.4673

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
 NJ5  O4   P1   deloc   1.492  0.020  1.492
 NJ5  O18  C35  single  1.405  0.020  1.405
 NJ5  O17  C34  single  1.412  0.020  1.412
 NJ5  O5   P1   deloc   1.490  0.020  1.490
 NJ5  P1   O3   single  1.657  0.020  1.657
 NJ5  P1   O6   single  1.652  0.020  1.652
 NJ5  C35  C34  single  1.526  0.020  1.526
 NJ5  C35  C21  single  1.523  0.020  1.523
 NJ5  O13  C30  single  1.399  0.020  1.399
 NJ5  O3   C22  single  1.398  0.020  1.398
 NJ5  C19  C18  single  1.533  0.020  1.533
 NJ5  C19  C20  single  1.512  0.020  1.512
 NJ5  N3   C21  single  1.439  0.020  1.439
 NJ5  N3   C20  single  1.348  0.020  1.348
 NJ5  C30  C31  single  1.532  0.020  1.532
 NJ5  C30  C25  single  1.526  0.020  1.526
 NJ5  C27  C26  double  1.345  0.020  1.345
 NJ5  C27  C28  single  1.437  0.020  1.437
 NJ5  C34  C32  single  1.532  0.020  1.532
 NJ5  C26  N4   single  1.368  0.020  1.368
 NJ5  C21  C22  single  1.536  0.020  1.536
 NJ5  O9   C23  single  1.409  0.020  1.409
 NJ5  O9   P2   single  1.651  0.020  1.651
 NJ5  C18  C17  single  1.524  0.020  1.524
 NJ5  C20  O2   double  1.225  0.020  1.225
 NJ5  O11  C28  double  1.220  0.020  1.220
 NJ5  O6   P2   single  1.632  0.020  1.632
 NJ5  C28  N5   single  1.390  0.020  1.390
 NJ5  C31  O14  single  1.405  0.020  1.405
 NJ5  C31  C24  single  1.524  0.020  1.524
 NJ5  C32  O15  single  1.419  0.020  1.419
 NJ5  C32  C33  single  1.513  0.020  1.513
 NJ5  C22  O15  single  1.394  0.020  1.394
 NJ5  C23  C24  single  1.519  0.020  1.519
 NJ5  N4   C25  single  1.460  0.020  1.460
 NJ5  N4   C29  single  1.379  0.020  1.379
 NJ5  O7   P2   deloc   1.493  0.020  1.493
 NJ5  C17  C16  single  1.526  0.020  1.526
 NJ5  P2   O8   deloc   1.499  0.020  1.499
 NJ5  C25  O10  single  1.395  0.020  1.395
 NJ5  N5   C29  single  1.373  0.020  1.373
 NJ5  C24  O10  single  1.431  0.020  1.431
 NJ5  C33  O16  single  1.408  0.020  1.408
 NJ5  C29  O12  double  1.214  0.020  1.214
 NJ5  C16  C15  single  1.523  0.020  1.523
 NJ5  C15  N2   single  1.449  0.020  1.449
 NJ5  N2   C14  single  1.342  0.020  1.342
 NJ5  C14  O1   double  1.226  0.020  1.226
 NJ5  C14  C13  single  1.516  0.020  1.516
 NJ5  C13  C12  single  1.522  0.020  1.522
 NJ5  C12  C11  single  1.522  0.020  1.522
 NJ5  C11  H1   single  0.970  0.020  1.090
 NJ5  C11  H2   single  0.970  0.020  1.090
 NJ5  C11  H3   single  0.970  0.020  1.090
 NJ5  C12  H12  single  0.970  0.020  1.090
 NJ5  C12  H11  single  0.970  0.020  1.090
 NJ5  C13  H14  single  0.970  0.020  1.090
 NJ5  C13  H13  single  0.970  0.020  1.090
 NJ5  N2   H15  single  0.860  0.020  1.020
 NJ5  C15  H17  single  0.970  0.020  1.090
 NJ5  C15  H16  single  0.970  0.020  1.090
 NJ5  C16  H19  single  0.970  0.020  1.090
 NJ5  C16  H18  single  0.970  0.020  1.090
 NJ5  C17  H21  single  0.970  0.020  1.090
 NJ5  C17  H20  single  0.970  0.020  1.090
 NJ5  C18  H23  single  0.970  0.020  1.090
 NJ5  C18  H22  single  0.970  0.020  1.090
 NJ5  C19  H24  single  0.970  0.020  1.090
 NJ5  C19  H25  single  0.970  0.020  1.090
 NJ5  N3   H26  single  0.860  0.020  1.020
 NJ5  C21  H27  single  0.970  0.020  1.090
 NJ5  C22  H28  single  0.970  0.020  1.090
 NJ5  C23  H29  single  0.970  0.020  1.090
 NJ5  C23  H30  single  0.970  0.020  1.090
 NJ5  C24  H31  single  0.970  0.020  1.090
 NJ5  C25  H32  single  0.970  0.020  1.090
 NJ5  C26  H33  single  0.930  0.020  1.080
 NJ5  C27  H34  single  0.930  0.020  1.080
 NJ5  N5   H35  single  0.860  0.020  1.020
 NJ5  C30  H36  single  0.970  0.020  1.090
 NJ5  O13  H37  single  0.850  0.020  0.980
 NJ5  C31  H38  single  0.970  0.020  1.090
 NJ5  O14  H39  single  0.850  0.020  0.980
 NJ5  C32  H40  single  0.970  0.020  1.090
 NJ5  C33  H41  single  0.970  0.020  1.090
 NJ5  C33  H42  single  0.970  0.020  1.090
 NJ5  O16  H43  single  0.850  0.020  0.980
 NJ5  C34  H44  single  0.970  0.020  1.090
 NJ5  O17  H45  single  0.850  0.020  0.980
 NJ5  C35  H46  single  0.970  0.020  1.090
 NJ5  O18  H47  single  0.850  0.020  0.980

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
 NJ5  H3   C11  H2   107.66  3.000
 NJ5  H3   C11  H1   107.64  3.000
 NJ5  H2   C11  H1   107.60  3.000
 NJ5  H3   C11  C12  111.45  3.000
 NJ5  H2   C11  C12  111.00  3.000
 NJ5  H1   C11  C12  111.31  3.000
 NJ5  H11  C12  H12  106.22  3.000
 NJ5  H11  C12  C13  109.76  3.000
 NJ5  H12  C12  C13  109.43  3.000
 NJ5  H11  C12  C11  109.96  3.000
 NJ5  H12  C12  C11  109.58  3.000
 NJ5  C13  C12  C11  111.73  3.000
 NJ5  H13  C13  H14  105.85  3.000
 NJ5  H13  C13  C14  106.37  3.000
 NJ5  H14  C13  C14  111.07  3.000
 NJ5  H13  C13  C12  109.00  3.000
 NJ5  H14  C13  C12  110.22  3.000
 NJ5  C14  C13  C12  113.93  3.000
 NJ5  N2   C14  O1   123.54  3.000
 NJ5  O1   C14  C13  121.36  3.000
 NJ5  N2   C14  C13  115.09  3.000
 NJ5  H15  N2   C15  117.17  3.000
 NJ5  H15  N2   C14  117.72  3.000
 NJ5  C15  N2   C14  124.50  3.000
 NJ5  H16  C15  H17  107.82  3.000
 NJ5  H16  C15  C16  111.03  3.000
 NJ5  H17  C15  C16  108.58  3.000
 NJ5  H16  C15  N2   110.21  3.000
 NJ5  H17  C15  N2   107.44  3.000
 NJ5  C16  C15  N2   111.60  3.000
 NJ5  H18  C16  H19  107.75  3.000
 NJ5  H18  C16  C17  108.14  3.000
 NJ5  H19  C16  C17  110.80  3.000
 NJ5  H18  C16  C15  107.38  3.000
 NJ5  H19  C16  C15  110.51  3.000
 NJ5  C17  C16  C15  112.08  3.000
 NJ5  H20  C17  H21  106.86  3.000
 NJ5  H20  C17  C18  110.67  3.000
 NJ5  H21  C17  C18  107.93  3.000
 NJ5  H20  C17  C16  110.94  3.000
 NJ5  H21  C17  C16  108.13  3.000
 NJ5  C18  C17  C16  112.09  3.000
 NJ5  H22  C18  H23  106.95  3.000
 NJ5  H22  C18  C19  108.78  3.000
 NJ5  H23  C18  C19  109.59  3.000
 NJ5  H22  C18  C17  108.20  3.000
 NJ5  H23  C18  C17  110.61  3.000
 NJ5  C19  C18  C17  112.52  3.000
 NJ5  H25  C19  H24  107.71  3.000
 NJ5  H25  C19  C20  108.87  3.000
 NJ5  H24  C19  C20  110.94  3.000
 NJ5  H25  C19  C18  110.56  3.000
 NJ5  H24  C19  C18  108.72  3.000
 NJ5  C20  C19  C18  110.01  3.000
 NJ5  N3   C20  O2   123.22  3.000
 NJ5  O2   C20  C19  122.11  3.000
 NJ5  N3   C20  C19  114.62  3.000
 NJ5  H26  N3   C21  117.29  3.000
 NJ5  H26  N3   C20  117.69  3.000
 NJ5  C21  N3   C20  124.17  3.000
 NJ5  H27  C21  C35  108.50  3.000
 NJ5  H27  C21  C22  107.01  3.000
 NJ5  C35  C21  C22  109.91  3.000
 NJ5  H27  C21  N3   107.40  3.000
 NJ5  C22  C21  N3   111.48  3.000
 NJ5  C35  C21  N3   112.33  3.000
 NJ5  H28  C22  O15  106.32  3.000
 NJ5  H28  C22  O3   111.06  3.000
 NJ5  O15  C22  O3   108.82  3.000
 NJ5  H28  C22  C21  109.25  3.000
 NJ5  O15  C22  C21  109.89  3.000
 NJ5  O3   C22  C21  111.37  3.000
 NJ5  P1   O3   C22  125.06  3.000
 NJ5  O6   P1   O5   108.67  3.000
 NJ5  O6   P1   O4   111.68  3.000
 NJ5  O5   P1   O4   122.67  3.000
 NJ5  O6   P1   O3    94.63  3.000
 NJ5  O5   P1   O3   106.21  3.000
 NJ5  O4   P1   O3   109.19  3.000
 NJ5  P2   O6   P1   130.58  3.000
 NJ5  O9   P2   O8   108.86  3.000
 NJ5  O8   P2   O7   121.49  3.000
 NJ5  O9   P2   O7   108.34  3.000
 NJ5  O8   P2   O6   105.45  3.000
 NJ5  O7   P2   O6   112.09  3.000
 NJ5  O9   P2   O6    98.06  3.000
 NJ5  C23  O9   P2   117.68  3.000
 NJ5  H30  C23  H29  107.16  3.000
 NJ5  H30  C23  C24  107.31  3.000
 NJ5  H29  C23  C24  109.88  3.000
 NJ5  H30  C23  O9   110.27  3.000
 NJ5  H29  C23  O9   111.41  3.000
 NJ5  C24  C23  O9   110.66  3.000
 NJ5  H31  C24  C31  110.94  3.000
 NJ5  H31  C24  O10  107.97  3.000
 NJ5  C31  C24  O10  105.94  3.000
 NJ5  H31  C24  C23  109.53  3.000
 NJ5  O10  C24  C23  111.73  3.000
 NJ5  C31  C24  C23  110.67  3.000
 NJ5  C25  O10  C24  110.48  3.000
 NJ5  H32  C25  C30  109.87  3.000
 NJ5  H32  C25  N4   106.46  3.000
 NJ5  C30  C25  N4   114.12  3.000
 NJ5  H32  C25  O10  111.50  3.000
 NJ5  N4   C25  O10  109.44  3.000
 NJ5  C30  C25  O10  105.55  3.000
 NJ5  C29  N4   C26  121.25  3.000
 NJ5  C29  N4   C25  118.13  3.000
 NJ5  C26  N4   C25  120.62  3.000
 NJ5  H33  C26  C27  119.63  3.000
 NJ5  H33  C26  N4   117.67  3.000
 NJ5  C27  C26  N4   122.69  3.000
 NJ5  H34  C27  C28  120.30  3.000
 NJ5  H34  C27  C26  119.53  3.000
 NJ5  C28  C27  C26  120.16  3.000
 NJ5  N5   C28  O11  120.15  3.000
 NJ5  N5   C28  C27  113.30  3.000
 NJ5  O11  C28  C27  126.55  3.000
 NJ5  H35  N5   C29  115.21  3.000
 NJ5  H35  N5   C28  116.93  3.000
 NJ5  C29  N5   C28  127.84  3.000
 NJ5  O12  C29  N5   121.64  3.000
 NJ5  O12  C29  N4   123.64  3.000
 NJ5  N5   C29  N4   114.72  3.000
 NJ5  H36  C30  C31  109.58  3.000
 NJ5  H36  C30  O13  111.45  3.000
 NJ5  C31  C30  O13  114.82  3.000
 NJ5  H36  C30  C25  109.83  3.000
 NJ5  C31  C30  C25  100.36  3.000
 NJ5  O13  C30  C25  110.25  3.000
 NJ5  H37  O13  C30  108.81  3.000
 NJ5  H38  C31  O14  111.48  3.000
 NJ5  H38  C31  C30  112.02  3.000
 NJ5  O14  C31  C30  111.05  3.000
 NJ5  H38  C31  C24  111.86  3.000
 NJ5  O14  C31  C24  109.08  3.000
 NJ5  C30  C31  C24  100.86  3.000
 NJ5  H39  O14  C31  108.09  3.000
 NJ5  C32  O15  C22  115.26  3.000
 NJ5  H40  C32  C34  108.54  3.000
 NJ5  H40  C32  C33  108.46  3.000
 NJ5  C34  C32  C33  111.74  3.000
 NJ5  H40  C32  O15  110.62  3.000
 NJ5  C33  C32  O15  107.26  3.000
 NJ5  C34  C32  O15  110.21  3.000
 NJ5  H42  C33  H41  107.12  3.000
 NJ5  H42  C33  O16  111.82  3.000
 NJ5  H41  C33  O16  111.33  3.000
 NJ5  H42  C33  C32  109.20  3.000
 NJ5  H41  C33  C32  108.30  3.000
 NJ5  O16  C33  C32  108.98  3.000
 NJ5  H43  O16  C33  108.07  3.000
 NJ5  H44  C34  C35  107.87  3.000
 NJ5  H44  C34  O17  110.87  3.000
 NJ5  C35  C34  O17  107.35  3.000
 NJ5  H44  C34  C32  108.58  3.000
 NJ5  C35  C34  C32  110.84  3.000
 NJ5  O17  C34  C32  111.28  3.000
 NJ5  H45  O17  C34  109.24  3.000
 NJ5  H46  C35  O18  110.67  3.000
 NJ5  H46  C35  C34  108.15  3.000
 NJ5  O18  C35  C34  111.40  3.000
 NJ5  H46  C35  C21  109.01  3.000
 NJ5  C34  C35  C21  109.07  3.000
 NJ5  O18  C35  C21  108.50  3.000
 NJ5  H47  O18  C35  107.54  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
 NJ5  CONST_01  N5   C29  N4   C25   180.00   0.0  0
 NJ5  CONST_02  C28  N5   C29  N4      0.00   0.0  0
 NJ5  CONST_03  N5   C29  N4   C26     0.00   0.0  0
 NJ5  CONST_04  C29  N5   C28  C27     0.00   0.0  0
 NJ5  CONST_05  O12  C29  N4   C25     0.00   0.0  0
 NJ5  CONST_06  O12  C29  N4   C26   180.00   0.0  0
 NJ5  CONST_07  O12  C29  N5   C28   180.00   0.0  0
 NJ5  CONST_08  C29  N5   C28  O11   180.00   0.0  0
 NJ5  CONST_09  H35  N5   C29  N4    180.00   0.0  0
 NJ5  CONST_10  C21  N3   C20  C19   180.00   0.0  0
 NJ5  CONST_11  C21  N3   C20  O2      0.00   0.0  0
 NJ5  CONST_12  C15  N2   C14  C13   180.00   0.0  0
 NJ5  CONST_13  C15  N2   C14  O1      0.00   0.0  0
 NJ5  CONST_14  H15  N2   C14  C13     0.00   0.0  0
 NJ5  CONST_15  H26  N3   C20  C19     0.00   0.0  0
 NJ5  Var_01    O4   P1   O3   C22   -11.27  30.0  1
 NJ5  Var_02    C24  C23  O9   P2   -136.20  30.0  3
 NJ5  Var_03    C14  C13  C12  C11   171.75  30.0  1
 NJ5  Var_04    N2   C14  C13  C12   143.07  30.0  1
 NJ5  Var_05    C16  C15  N2   C14  -126.24  30.0  1
 NJ5  Var_06    C17  C16  C15  N2    167.76  30.0  2
 NJ5  Var_07    C18  C17  C16  C15  -161.35  30.0  2
 NJ5  Var_08    C19  C18  C17  C16   167.36  30.0  1
 NJ5  Var_09    C20  C19  C18  C17  -171.42  30.0  2
 NJ5  Var_10    N3   C20  C19  C18    94.20  30.0  3
 NJ5  Var_11    O9   P2   O6   P1    -85.21  30.0  3
 NJ5  Var_12    H1   C11  C12  C13  -179.73  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
 NJ5  chir_01  C21  C35  N3   C22  negativ
 NJ5  chir_02  C22  O15  O3   C21  positiv
 NJ5  chir_05  C24  C31  C23  O10  negativ
 NJ5  chir_06  C25  O10  N4   C30  negativ
 NJ5  chir_07  C30  O13  C25  C31  negativ
 NJ5  chir_08  C31  O14  C24  C30  positiv
 NJ5  chir_09  C32  C34  O15  C33  positiv
 NJ5  chir_10  C34  O17  C32  C35  positiv
 NJ5  chir_11  C35  O18  C34  C21  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
 NJ5  plan-1  C25  0.020
 NJ5  plan-1  N4   0.020
 NJ5  plan-1  C26  0.020
 NJ5  plan-1  C27  0.020
 NJ5  plan-1  C28  0.020
 NJ5  plan-1  O11  0.020
 NJ5  plan-1  N5   0.020
 NJ5  plan-1  C29  0.020
 NJ5  plan-1  O12  0.020
 NJ5  plan-1  H33  0.020
 NJ5  plan-1  H34  0.020
 NJ5  plan-1  H35  0.020
 NJ5  plan-2  C19  0.020
 NJ5  plan-2  C20  0.020
 NJ5  plan-2  O2   0.020
 NJ5  plan-2  N3   0.020
 NJ5  plan-2  C21  0.020
 NJ5  plan-2  H26  0.020
 NJ5  plan-3  C13  0.020
 NJ5  plan-3  C14  0.020
 NJ5  plan-3  O1   0.020
 NJ5  plan-3  N2   0.020
 NJ5  plan-3  C15  0.020
 NJ5  plan-3  H15  0.020

