# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 09:08:39 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C
#
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
 XJ3  XJ3  "N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine"
  ligand  67  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XJ3
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
 XJ3  C1   C  CH3   0  -0.514  15.6901  17.6446  284.8512
 XJ3  C3   C  CH2   0  -0.260  14.8108  19.2026  283.2374
 XJ3  C4   C  CH2   0  -0.299  14.8731  19.6563  281.7851
 XJ3  C6   C  CH2   0  -0.346  14.4355  22.0568  281.8779
 XJ3  C7   C  CR6   0   0.129  13.3280  23.0748  281.8053
 XJ3  C8   C  CR16  0  -0.342  12.1688  22.8753  282.5473
 XJ3  C9   C  CR6   0   0.017  11.1083  23.7733  282.4931
 XJ3  C10  C  CR6   0   0.370   9.8807  23.5128  283.2803
 XJ3  C12  C  CR6   0   0.544   7.6899  23.9883  283.6673
 XJ3  C14  C  CH1   0  -0.066   6.5868  25.7949  282.4026
 XJ3  C15  C  CH2   0  -0.457   7.1125  27.1138  282.9672
 XJ3  C16  C  CH2   0  -0.183   6.9764  28.2144  281.9256
 XJ3  C18  C  CH2   0  -0.182   5.1543  27.1694  280.8963
 XJ3  C19  C  CH2   0  -0.470   5.1740  26.0004  281.8705
 XJ3  C20  C  CR6   0  -0.069   7.6185  22.9436  284.6307
 XJ3  C21  C  CH3   0  -0.781   6.3072  22.5863  285.2555
 XJ3  C22  C  CR6   0   0.192   8.8130  22.2937  284.8742
 XJ3  C23  C  CR5   0  -0.230   8.9572  21.2334  285.8759
 XJ3  C24  C  CR5   0   0.422   8.6054  21.2299  287.1890
 XJ3  C25  C  CH3   0  -0.763   7.9619  22.2338  288.0652
 XJ3  C28  C  CR5   0   0.271   9.5931  19.9682  285.6931
 XJ3  C29  C  CH3   0  -0.749  10.1952  19.4084  284.4545
 XJ3  C31  C  CR16  0  -0.305  11.2163  24.9001  281.6755
 XJ3  C32  C  CR16  0  -0.225  12.3706  25.1141  280.9417
 XJ3  C33  C  CR16  0  -0.320  13.4214  24.2042  281.0016
 XJ3  N2   N  NH1   0  -0.591  15.7154  18.0972  283.4761
 XJ3  N05  N  NH1   0  -0.596  13.9406  20.7386  281.5257
 XJ3  N11  N  N     0  -0.497   8.8138  24.2513  283.0059
 XJ3  N13  N  NH1   0  -0.687   6.6022  24.7198  283.3713
 XJ3  N27  N  N     0  -0.179   9.5838  19.2852  286.7988
 XJ3  N30  N  N     0  -0.480   9.9401  22.5678  284.1970
 XJ3  O17  O  O2    0  -0.477   5.6465  28.3552  281.4773
 XJ3  O26  O  O     0  -0.342   8.9750  20.0716  287.7361
 XJ3  H1   H  HCH3  0   0.228  16.3325  16.7716  284.9672
 XJ3  H2   H  HCH3  0   0.219  16.0777  18.4271  285.5066
 XJ3  H3   H  HCH3  0   0.191  14.6892  17.3774  285.2189
 XJ3  H4   H  HCH2  0   0.214  15.1019  20.0245  283.8998
 XJ3  H5   H  HCH2  0   0.186  13.7634  18.9645  283.4853
 XJ3  H6   H  HCH2  0   0.229  14.5920  18.8158  281.1449
 XJ3  H7   H  HCH2  0   0.195  15.9123  19.9105  281.5283
 XJ3  H8   H  HCH2  0   0.242  14.8155  22.0208  282.9025
 XJ3  H9   H  HCH2  0   0.220  15.2808  22.3812  281.2527
 XJ3  H10  H  HCR6  0   0.258  12.0878  21.9952  283.1715
 XJ3  H11  H  HCH1  0   0.244   7.2298  25.4962  281.5700
 XJ3  H12  H  HCH2  0   0.243   8.1612  27.0149  283.2556
 XJ3  H13  H  HCH2  0   0.226   6.5471  27.3779  283.8662
 XJ3  H14  H  HCH2  0   0.197   7.6460  27.9993  281.0790
 XJ3  H15  H  HCH2  0   0.237   7.2770  29.1773  282.3417
 XJ3  H16  H  HCH2  0   0.238   4.1345  27.3737  280.5665
 XJ3  H17  H  HCH2  0   0.198   5.7418  26.9063  280.0038
 XJ3  H18  H  HCH2  0   0.232   4.4853  26.2004  282.6983
 XJ3  H19  H  HCH2  0   0.248   4.8209  25.1004  281.3616
 XJ3  H20  H  HCH3  0   0.258   5.5295  22.4893  284.4941
 XJ3  H21  H  HCH3  0   0.264   6.3543  21.6361  285.7817
 XJ3  H22  H  HCH3  0   0.255   5.9677  23.3414  285.9691
 XJ3  H23  H  HCH3  0   0.279   8.5024  22.3354  289.0064
 XJ3  H24  H  HCH3  0   0.266   7.9437  23.2040  287.5740
 XJ3  H25  H  HCH3  0   0.272   6.9330  21.9549  288.2984
 XJ3  H26  H  HCH3  0   0.256  10.4643  18.3632  284.5944
 XJ3  H27  H  HCH3  0   0.254   9.4988  19.4801  283.6195
 XJ3  H28  H  HCH3  0   0.269  11.0910  19.9618  284.1753
 XJ3  H29  H  HCR6  0   0.250  10.3973  25.6045  281.6181
 XJ3  H30  H  HCR6  0   0.252  12.4525  25.9907  280.3120
 XJ3  H31  H  HCR6  0   0.249  14.3156  24.3744  280.4135
 XJ3  H32  H  HNH1  0   0.339  15.4547  17.3255  282.8741
 XJ3  H34  H  HNH1  0   0.350  13.6831  20.7391  280.5479
 XJ3  H36  H  HNH1  0   0.406   5.7882  24.6218  283.9563

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
 XJ3  C18  O17  single    1.409  0.020  1.409
 XJ3  C18  C19  single    1.522  0.020  1.522
 XJ3  O17  C16  single    1.411  0.020  1.411
 XJ3  C4   N05  single    1.452  0.020  1.452
 XJ3  C4   C3   single    1.523  0.020  1.523
 XJ3  C19  C14  single    1.524  0.020  1.524
 XJ3  N05  C6   single    1.451  0.020  1.451
 XJ3  C16  C15  single    1.521  0.020  1.521
 XJ3  C32  C33  aromatic  1.391  0.020  1.391
 XJ3  C32  C31  aromatic  1.384  0.020  1.384
 XJ3  C33  C7   aromatic  1.389  0.020  1.389
 XJ3  C14  C15  single    1.528  0.020  1.528
 XJ3  C14  N13  single    1.447  0.020  1.447
 XJ3  C3   N2   single    1.448  0.020  1.448
 XJ3  N2   C1   single    1.448  0.020  1.448
 XJ3  C31  C9   aromatic  1.396  0.020  1.396
 XJ3  C7   C6   single    1.506  0.020  1.506
 XJ3  C7   C8   aromatic  1.391  0.020  1.391
 XJ3  C9   C8   aromatic  1.391  0.020  1.391
 XJ3  C9   C10  single    1.481  0.020  1.481
 XJ3  N13  C12  single    1.344  0.020  1.344
 XJ3  N11  C10  aromatic  1.326  0.020  1.326
 XJ3  N11  C12  aromatic  1.330  0.020  1.330
 XJ3  C10  N30  aromatic  1.318  0.020  1.318
 XJ3  C12  C20  aromatic  1.423  0.020  1.423
 XJ3  N30  C22  aromatic  1.343  0.020  1.343
 XJ3  C20  C22  aromatic  1.381  0.020  1.381
 XJ3  C20  C21  single    1.496  0.020  1.496
 XJ3  C29  C28  single    1.487  0.020  1.487
 XJ3  C22  C23  single    1.466  0.020  1.466
 XJ3  C28  C23  aromatic  1.428  0.020  1.428
 XJ3  C28  N27  aromatic  1.300  0.020  1.300
 XJ3  C23  C24  aromatic  1.359  0.020  1.359
 XJ3  N27  O26  aromatic  1.367  0.020  1.367
 XJ3  C24  C25  single    1.480  0.020  1.480
 XJ3  C24  O26  aromatic  1.333  0.020  1.333
 XJ3  C1   H1   single    0.970  0.020  1.090
 XJ3  C1   H2   single    0.970  0.020  1.090
 XJ3  C1   H3   single    0.970  0.020  1.090
 XJ3  C3   H4   single    0.970  0.020  1.090
 XJ3  C3   H5   single    0.970  0.020  1.090
 XJ3  C4   H6   single    0.970  0.020  1.090
 XJ3  C4   H7   single    0.970  0.020  1.090
 XJ3  C6   H8   single    0.970  0.020  1.090
 XJ3  C6   H9   single    0.970  0.020  1.090
 XJ3  C8   H10  single    0.930  0.020  1.080
 XJ3  C14  H11  single    0.970  0.020  1.090
 XJ3  C15  H12  single    0.970  0.020  1.090
 XJ3  C15  H13  single    0.970  0.020  1.090
 XJ3  C16  H14  single    0.970  0.020  1.090
 XJ3  C16  H15  single    0.970  0.020  1.090
 XJ3  C18  H16  single    0.970  0.020  1.090
 XJ3  C18  H17  single    0.970  0.020  1.090
 XJ3  C19  H18  single    0.970  0.020  1.090
 XJ3  C19  H19  single    0.970  0.020  1.090
 XJ3  C21  H20  single    0.970  0.020  1.090
 XJ3  C21  H21  single    0.970  0.020  1.090
 XJ3  C21  H22  single    0.970  0.020  1.090
 XJ3  C25  H23  single    0.970  0.020  1.090
 XJ3  C25  H24  single    0.970  0.020  1.090
 XJ3  C25  H25  single    0.970  0.020  1.090
 XJ3  C29  H26  single    0.970  0.020  1.090
 XJ3  C29  H27  single    0.970  0.020  1.090
 XJ3  C29  H28  single    0.970  0.020  1.090
 XJ3  C31  H29  single    0.930  0.020  1.080
 XJ3  C32  H30  single    0.930  0.020  1.080
 XJ3  C33  H31  single    0.930  0.020  1.080
 XJ3  N2   H32  single    0.890  0.020  1.040
 XJ3  N05  H34  single    0.890  0.020  1.040
 XJ3  N13  H36  single    0.860  0.020  1.020

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
 XJ3  H3   C1   H2   107.26  3.000
 XJ3  H3   C1   H1   107.84  3.000
 XJ3  H2   C1   H1   107.51  3.000
 XJ3  H3   C1   N2   114.18  3.000
 XJ3  H2   C1   N2   109.87  3.000
 XJ3  H1   C1   N2   109.94  3.000
 XJ3  H5   C3   H4   106.18  3.000
 XJ3  H5   C3   N2   113.06  3.000
 XJ3  H4   C3   N2   107.89  3.000
 XJ3  H5   C3   C4   108.52  3.000
 XJ3  H4   C3   C4   110.02  3.000
 XJ3  N2   C3   C4   111.04  3.000
 XJ3  H7   C4   H6   106.49  3.000
 XJ3  H7   C4   N05  113.12  3.000
 XJ3  H6   C4   N05  107.66  3.000
 XJ3  H7   C4   C3   109.27  3.000
 XJ3  H6   C4   C3   108.59  3.000
 XJ3  N05  C4   C3   111.48  3.000
 XJ3  H9   C6   H8   105.97  3.000
 XJ3  H9   C6   N05  113.07  3.000
 XJ3  H8   C6   N05  108.42  3.000
 XJ3  H9   C6   C7   109.78  3.000
 XJ3  H8   C6   C7   108.84  3.000
 XJ3  N05  C6   C7   110.58  3.000
 XJ3  C33  C7   C8   118.77  3.000
 XJ3  C8   C7   C6   119.36  3.000
 XJ3  C33  C7   C6   121.86  3.000
 XJ3  H10  C8   C9   119.38  3.000
 XJ3  H10  C8   C7   119.14  3.000
 XJ3  C9   C8   C7   121.48  3.000
 XJ3  C31  C9   C10  121.14  3.000
 XJ3  C10  C9   C8   119.85  3.000
 XJ3  C31  C9   C8   119.01  3.000
 XJ3  N30  C10  N11  125.41  3.000
 XJ3  N30  C10  C9   117.28  3.000
 XJ3  N11  C10  C9   117.31  3.000
 XJ3  N13  C12  N11  117.82  3.000
 XJ3  N11  C12  C20  121.62  3.000
 XJ3  N13  C12  C20  120.54  3.000
 XJ3  H11  C14  N13  107.48  3.000
 XJ3  H11  C14  C19  108.43  3.000
 XJ3  N13  C14  C19  110.11  3.000
 XJ3  H11  C14  C15  108.35  3.000
 XJ3  N13  C14  C15  112.97  3.000
 XJ3  C19  C14  C15  109.37  3.000
 XJ3  H13  C15  H12  107.51  3.000
 XJ3  H13  C15  C16  109.98  3.000
 XJ3  H12  C15  C16  109.40  3.000
 XJ3  H13  C15  C14  109.52  3.000
 XJ3  H12  C15  C14  110.47  3.000
 XJ3  C16  C15  C14  109.92  3.000
 XJ3  H15  C16  H14  107.35  3.000
 XJ3  H15  C16  O17  107.03  3.000
 XJ3  H14  C16  O17  110.40  3.000
 XJ3  H15  C16  C15  110.65  3.000
 XJ3  H14  C16  C15  109.32  3.000
 XJ3  O17  C16  C15  111.97  3.000
 XJ3  H17  C18  H16  107.38  3.000
 XJ3  H17  C18  O17  110.43  3.000
 XJ3  H16  C18  O17  107.07  3.000
 XJ3  H17  C18  C19  109.18  3.000
 XJ3  H16  C18  C19  110.45  3.000
 XJ3  O17  C18  C19  112.20  3.000
 XJ3  H19  C19  H18  107.42  3.000
 XJ3  H19  C19  C18  109.29  3.000
 XJ3  H18  C19  C18  109.59  3.000
 XJ3  H19  C19  C14  110.57  3.000
 XJ3  H18  C19  C14  110.10  3.000
 XJ3  C18  C19  C14  109.83  3.000
 XJ3  C22  C20  C21  124.89  3.000
 XJ3  C21  C20  C12  120.15  3.000
 XJ3  C22  C20  C12  114.92  3.000
 XJ3  H22  C21  H21  107.53  3.000
 XJ3  H22  C21  H20  107.17  3.000
 XJ3  H21  C21  H20  106.89  3.000
 XJ3  H22  C21  C20  112.33  3.000
 XJ3  H21  C21  C20  111.90  3.000
 XJ3  H20  C21  C20  110.74  3.000
 XJ3  N30  C22  C23  114.18  3.000
 XJ3  C23  C22  C20  123.08  3.000
 XJ3  N30  C22  C20  122.73  3.000
 XJ3  C28  C23  C24  103.69  3.000
 XJ3  C24  C23  C22  129.53  3.000
 XJ3  C28  C23  C22  126.68  3.000
 XJ3  O26  C24  C25  117.84  3.000
 XJ3  O26  C24  C23  109.08  3.000
 XJ3  C25  C24  C23  133.06  3.000
 XJ3  H25  C25  H24  107.98  3.000
 XJ3  H25  C25  H23  107.86  3.000
 XJ3  H24  C25  H23  108.38  3.000
 XJ3  H25  C25  C24  111.29  3.000
 XJ3  H24  C25  C24  110.18  3.000
 XJ3  H23  C25  C24  111.03  3.000
 XJ3  N27  C28  C29  120.92  3.000
 XJ3  N27  C28  C23  110.71  3.000
 XJ3  C29  C28  C23  128.37  3.000
 XJ3  H28  C29  H27  107.20  3.000
 XJ3  H28  C29  H26  108.51  3.000
 XJ3  H27  C29  H26  108.65  3.000
 XJ3  H28  C29  C28  110.81  3.000
 XJ3  H27  C29  C28  110.79  3.000
 XJ3  H26  C29  C28  110.77  3.000
 XJ3  H29  C31  C32  120.16  3.000
 XJ3  H29  C31  C9   119.87  3.000
 XJ3  C32  C31  C9   119.97  3.000
 XJ3  H30  C32  C33  119.84  3.000
 XJ3  H30  C32  C31  119.78  3.000
 XJ3  C33  C32  C31  120.39  3.000
 XJ3  H31  C33  C32  119.81  3.000
 XJ3  H31  C33  C7   119.81  3.000
 XJ3  C32  C33  C7   120.38  3.000
 XJ3  H32  N2   C3   108.84  3.000
 XJ3  H32  N2   C1   108.77  3.000
 XJ3  C3   N2   C1   112.60  3.000
 XJ3  H34  N05  C6   108.73  3.000
 XJ3  H34  N05  C4   109.67  3.000
 XJ3  C6   N05  C4   114.50  3.000
 XJ3  C12  N11  C10  117.82  3.000
 XJ3  H36  N13  C14  116.90  3.000
 XJ3  H36  N13  C12  118.24  3.000
 XJ3  C14  N13  C12  124.09  3.000
 XJ3  O26  N27  C28  106.52  3.000
 XJ3  C22  N30  C10  117.33  3.000
 XJ3  C18  O17  C16  112.11  3.000
 XJ3  N27  O26  C24  110.00  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
 XJ3  CONST_01  C31  C32  C33  C7      0.00   0.0  0
 XJ3  CONST_02  C31  C9   C8   C7      0.00   0.0  0
 XJ3  CONST_03  C10  C9   C8   C7    180.00   0.0  0
 XJ3  CONST_04  C32  C33  C7   C8      0.00   0.0  0
 XJ3  CONST_05  C32  C31  C9   C8      0.00   0.0  0
 XJ3  CONST_06  N11  C10  C9   C8    180.00   0.0  0
 XJ3  CONST_07  N30  C10  C9   C8      0.00   0.0  0
 XJ3  CONST_08  C33  C32  C31  C9      0.00   0.0  0
 XJ3  CONST_09  C33  C7   C8   C9      0.00   0.0  0
 XJ3  CONST_10  C12  N11  C10  C9    180.00   0.0  0
 XJ3  CONST_11  C22  N30  C10  C9    180.00   0.0  0
 XJ3  CONST_12  C32  C31  C9   C10   180.00   0.0  0
 XJ3  CONST_13  C20  C12  N11  C10     0.00   0.0  0
 XJ3  CONST_14  C20  C22  N30  C10     0.00   0.0  0
 XJ3  CONST_15  C23  C22  N30  C10   180.00   0.0  0
 XJ3  CONST_16  N30  C10  N11  C12     0.00   0.0  0
 XJ3  CONST_17  N30  C22  C20  C12     0.00   0.0  0
 XJ3  CONST_18  C23  C22  C20  C12   180.00   0.0  0
 XJ3  CONST_21  N11  C10  N30  C22     0.00   0.0  0
 XJ3  CONST_22  N11  C12  C20  C22     0.00   0.0  0
 XJ3  CONST_23  N27  C28  C23  C22   180.00   0.0  0
 XJ3  CONST_24  O26  C24  C23  C22   180.00   0.0  0
 XJ3  CONST_25  O26  N27  C28  C23     0.00   0.0  0
 XJ3  CONST_26  N27  O26  C24  C23     0.00   0.0  0
 XJ3  CONST_28  N27  C28  C23  C24     0.00   0.0  0
 XJ3  CONST_29  C28  N27  O26  C24     0.00   0.0  0
 XJ3  CONST_31  O26  C24  C23  C28     0.00   0.0  0
 XJ3  CONST_32  N11  C10  C9   C31     0.00   0.0  0
 XJ3  CONST_33  N30  C10  C9   C31   180.00   0.0  0
 XJ3  CONST_34  C32  C33  C7   C6    180.00   0.0  0
 XJ3  CONST_35  C9   C8   C7   C6    180.00   0.0  0
 XJ3  CONST_36  N13  C12  N11  C10   180.00   0.0  0
 XJ3  CONST_37  N11  C12  C20  C21   180.00   0.0  0
 XJ3  CONST_38  N30  C22  C20  C21   180.00   0.0  0
 XJ3  CONST_39  C23  C22  C20  C21     0.00   0.0  0
 XJ3  CONST_40  N13  C12  C20  C22   180.00   0.0  0
 XJ3  CONST_41  C29  C28  C23  C22     0.00   0.0  0
 XJ3  CONST_42  C25  C24  C23  C22     0.00   0.0  0
 XJ3  CONST_43  C29  C28  C23  C24   180.00   0.0  0
 XJ3  CONST_44  C28  C23  C24  C25   180.00   0.0  0
 XJ3  CONST_45  N27  O26  C24  C25   180.00   0.0  0
 XJ3  CONST_46  O26  N27  C28  C29   180.00   0.0  0
 XJ3  CONST_47  N11  C12  N13  C14     0.00   0.0  0
 XJ3  CONST_48  C20  C12  N13  C14   180.00   0.0  0
 XJ3  CONST_49  H30  C32  C33  C7    180.00   0.0  0
 XJ3  CONST_50  H31  C33  C7   C8    180.00   0.0  0
 XJ3  CONST_51  H29  C31  C9   C8    180.00   0.0  0
 XJ3  CONST_52  H30  C32  C31  C9    180.00   0.0  0
 XJ3  CONST_53  H29  C31  C9   C10     0.00   0.0  0
 XJ3  CONST_54  H10  C8   C9   C10     0.00   0.0  0
 XJ3  CONST_55  H31  C33  C32  C31   180.00   0.0  0
 XJ3  CONST_56  H10  C8   C9   C31   180.00   0.0  0
 XJ3  CONST_57  H29  C31  C32  C33   180.00   0.0  0
 XJ3  CONST_58  H10  C8   C7   C33   180.00   0.0  0
 XJ3  CONST_59  H36  N13  C12  C20     0.00   0.0  0
 XJ3  CONST_60  H36  N13  C12  N11   180.00   0.0  0
 XJ3  Var_01    O17  C18  C19  C14   -56.35  30.0  1
 XJ3  Var_02    O17  C16  C15  C14    56.35  30.0  1
 XJ3  Var_03    C18  O17  C16  C15   -59.50  30.0  1
 XJ3  Var_04    C19  C18  O17  C16    59.55  30.0  1
 XJ3  Var_05    H16  C18  C19  C14  -175.73  30.0  1
 XJ3  Var_06    H17  C18  C19  C14    66.42  30.0  1
 XJ3  Var_07    H14  C16  C15  C14   -66.32  30.0  1
 XJ3  Var_08    H15  C16  C15  C14   175.66  30.0  1
 XJ3  Var_09    H16  C18  O17  C16  -179.11  30.0  1
 XJ3  Var_10    H17  C18  O17  C16   -62.50  30.0  1
 XJ3  Var_11    H14  C16  O17  C18    62.55  30.0  1
 XJ3  Var_12    H15  C16  O17  C18   179.07  30.0  1
 XJ3  Var_13    H18  C19  C18  O17    64.72  30.0  1
 XJ3  Var_14    H19  C19  C18  O17  -177.81  30.0  1
 XJ3  Var_15    H12  C15  C16  O17   177.82  30.0  1
 XJ3  Var_16    H13  C15  C16  O17   -64.31  30.0  1
 XJ3  Var_17    N05  C6   C7   C8     55.91  30.0  2
 XJ3  Var_18    N05  C6   C7   C33  -123.20  30.0  2
 XJ3  Var_19    H8   C6   C7   C8    -63.08  30.0  2
 XJ3  Var_20    H9   C6   C7   C8   -178.66  30.0  2
 XJ3  Var_21    H20  C21  C20  C12    47.28  30.0  2
 XJ3  Var_22    H21  C21  C20  C12   166.42  30.0  2
 XJ3  Var_23    H22  C21  C20  C12   -72.51  30.0  2
 XJ3  Var_24    H20  C21  C20  C22  -130.08  30.0  2
 XJ3  Var_25    H21  C21  C20  C22   -10.94  30.0  2
 XJ3  Var_26    H22  C21  C20  C22   110.13  30.0  2
 XJ3  Var_27    H26  C29  C28  C23  -171.26  30.0  2
 XJ3  Var_28    H27  C29  C28  C23   -50.62  30.0  2
 XJ3  Var_29    H28  C29  C28  C23    68.24  30.0  2
 XJ3  Var_30    H23  C25  C24  C23  -132.46  30.0  2
 XJ3  Var_31    H24  C25  C24  C23   -12.38  30.0  2
 XJ3  Var_32    H25  C25  C24  C23   107.37  30.0  2
 XJ3  Var_33    H8   C6   C7   C33   117.81  30.0  2
 XJ3  Var_34    H9   C6   C7   C33     2.24  30.0  2
 XJ3  Var_35    H26  C29  C28  N27     7.88  30.0  2
 XJ3  Var_36    H27  C29  C28  N27   128.53  30.0  2
 XJ3  Var_37    H28  C29  C28  N27  -112.61  30.0  2
 XJ3  Var_38    H23  C25  C24  O26    45.50  30.0  2
 XJ3  Var_39    H24  C25  C24  O26   165.58  30.0  2
 XJ3  Var_40    H25  C25  C24  O26   -74.67  30.0  2
 XJ3  Var_41    C7   C6   N05  C4   -170.01  30.0  3
 XJ3  Var_42    H34  N05  C6   C7     66.96  30.0  1
 XJ3  Var_43    C4   C3   N2   C1    179.59  30.0  1
 XJ3  Var_44    C6   N05  C4   C3     83.31  30.0  3
 XJ3  Var_45    N05  C4   C3   N2    178.30  30.0  2
 XJ3  Var_46    H4   C3   N2   C1     58.95  30.0  1
 XJ3  Var_47    H5   C3   N2   C1    -58.16  30.0  1
 XJ3  Var_48    H34  N05  C4   C3   -154.17  30.0  3
 XJ3  Var_49    H1   C1   N2   C3    176.14  30.0  3
 XJ3  Var_50    H2   C1   N2   C3    -65.73  30.0  3
 XJ3  Var_51    H3   C1   N2   C3     54.80  30.0  3
 XJ3  Var_52    H8   C6   N05  C4    -50.76  30.0  3
 XJ3  Var_53    H9   C6   N05  C4     66.44  30.0  3
 XJ3  Var_54    H32  N2   C3   C4    -59.73  30.0  3
 XJ3  Var_55    H6   C4   N05  C6   -157.69  30.0  2
 XJ3  Var_56    H7   C4   N05  C6    -40.32  30.0  2
 XJ3  Var_57    H6   C4   C3   N2     59.86  30.0  2
 XJ3  Var_58    H7   C4   C3   N2    -55.92  30.0  2
 XJ3  Var_59    H4   C3   C4   N05   -62.32  30.0  3
 XJ3  Var_60    H5   C3   C4   N05    53.46  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
 XJ3  chir_01  C14  C19  C15  N13  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
 XJ3  plan-1  C22  0.020
 XJ3  plan-1  C23  0.020
 XJ3  plan-1  C24  0.020
 XJ3  plan-1  C25  0.020
 XJ3  plan-1  C28  0.020
 XJ3  plan-1  C29  0.020
 XJ3  plan-1  N27  0.020
 XJ3  plan-1  O26  0.020
 XJ3  plan-2  C6   0.020
 XJ3  plan-2  C7   0.020
 XJ3  plan-2  C8   0.020
 XJ3  plan-2  C9   0.020
 XJ3  plan-2  C10  0.020
 XJ3  plan-2  C31  0.020
 XJ3  plan-2  C32  0.020
 XJ3  plan-2  C33  0.020
 XJ3  plan-2  H10  0.020
 XJ3  plan-2  H29  0.020
 XJ3  plan-2  H30  0.020
 XJ3  plan-2  H31  0.020
 XJ3  plan-3  C9   0.020
 XJ3  plan-3  C10  0.020
 XJ3  plan-3  C12  0.020
 XJ3  plan-3  C20  0.020
 XJ3  plan-3  C21  0.020
 XJ3  plan-3  C22  0.020
 XJ3  plan-3  C23  0.020
 XJ3  plan-3  N11  0.020
 XJ3  plan-3  N13  0.020
 XJ3  plan-3  N30  0.020
 XJ3  plan-4  C12  0.020
 XJ3  plan-4  C14  0.020
 XJ3  plan-4  N13  0.020
 XJ3  plan-4  H36  0.020

