# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 01:01:50 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-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(Nc3ccccc3)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
 XJ4  XJ4  "N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine"
  ligand  63  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_XJ4
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
 XJ4  C1   C  CH3   0  -0.513  15.6930  18.1271  286.4659
 XJ4  C3   C  CH2   0  -0.260  14.8103  19.7384  284.9062
 XJ4  C4   C  CH2   0  -0.299  14.8544  20.2260  283.4643
 XJ4  C6   C  CH2   0  -0.345  14.4919  22.6354  283.6162
 XJ4  C7   C  CR6   0   0.129  13.4164  23.6894  283.5895
 XJ4  C8   C  CR16  0  -0.340  12.2641  23.5073  284.3458
 XJ4  C9   C  CR6   0   0.009  11.2331  24.4410  284.3347
 XJ4  C10  C  CR6   0   0.385  10.0115  24.1944  285.1338
 XJ4  C12  C  CR6   0   0.533   7.8605  24.7488  285.6059
 XJ4  C14  C  CR6   0   0.360   6.6429  26.6869  284.6111
 XJ4  C15  C  CR16  0  -0.295   7.6859  27.5559  284.2882
 XJ4  C16  C  CR16  0  -0.249   7.4354  28.6718  283.5015
 XJ4  C17  C  CR16  0  -0.270   6.1582  28.9507  283.0359
 XJ4  C18  C  CR16  0  -0.243   5.1177  28.0946  283.3714
 XJ4  C19  C  CR16  0  -0.343   5.3562  26.9721  284.1465
 XJ4  C20  C  CR6   0  -0.076   7.7434  23.6348  286.4791
 XJ4  C21  C  CH3   0  -0.791   6.4318  23.2865  287.1098
 XJ4  C22  C  CR6   0   0.199   8.9108  22.9119  286.6543
 XJ4  C23  C  CR5   0  -0.231   9.0271  21.7807  287.5784
 XJ4  C24  C  CR5   0   0.425   8.7007  21.7011  288.8961
 XJ4  C25  C  CH3   0  -0.764   8.1112  22.6638  289.8530
 XJ4  C28  C  CR5   0   0.273   9.6181  20.5111  287.2988
 XJ4  C29  C  CH3   0  -0.749  10.1779  20.0164  286.0135
 XJ4  C31  C  CR16  0  -0.307  11.3640  25.5859  283.5465
 XJ4  C32  C  CR16  0  -0.225  12.5120  25.7817  282.7980
 XJ4  C33  C  CR16  0  -0.319  13.5328  24.8368  282.8145
 XJ4  N2   N  NH1   0  -0.591  15.7008  18.6134  285.1021
 XJ4  N5   N  NH1   0  -0.596  13.9476  21.3402  283.2517
 XJ4  N11  N  N     0  -0.488   8.9776  25.0048  284.9427
 XJ4  N13  N  NH1   0  -0.786   6.7871  25.5614  285.4304
 XJ4  N27  N  N     0  -0.178   9.6065  19.7566  288.3565
 XJ4  N30  N  N     0  -0.473  10.0358  23.1831  285.9778
 XJ4  O26  O  O     0  -0.341   9.0422  20.4977  289.3566
 XJ4  H1   H  HCH3  0   0.228  16.3252  17.2429  286.5488
 XJ4  H2   H  HCH3  0   0.219  16.1027  18.8879  287.1332
 XJ4  H3   H  HCH3  0   0.191  14.6951  17.8642  286.8447
 XJ4  H4   H  HCH2  0   0.214  15.1262  20.5404  285.5814
 XJ4  H5   H  HCH2  0   0.186  13.7637  19.5115  285.1676
 XJ4  H6   H  HCH2  0   0.229  14.5374  19.4098  282.8095
 XJ4  H7   H  HCH2  0   0.195  15.8946  20.4584  283.1917
 XJ4  H8   H  HCH2  0   0.242  14.8943  22.5679  284.6307
 XJ4  H9   H  HCH2  0   0.220  15.3320  22.9453  282.9769
 XJ4  H10  H  HCR6  0   0.259  12.1650  22.6141  284.9479
 XJ4  H11  H  HCR6  0   0.272   8.6847  27.3737  284.6507
 XJ4  H12  H  HCR6  0   0.255   8.2556  29.3356  283.2597
 XJ4  H13  H  HCR6  0   0.253   5.9749  29.8243  282.4247
 XJ4  H14  H  HCR6  0   0.257   4.1124  28.2943  283.0236
 XJ4  H15  H  HCR6  0   0.266   4.5378  26.3061  284.3947
 XJ4  H16  H  HCH3  0   0.263   5.6322  23.2483  286.3654
 XJ4  H17  H  HCH3  0   0.271   6.4610  22.3073  287.5806
 XJ4  H18  H  HCH3  0   0.262   6.1344  24.0104  287.8723
 XJ4  H19  H  HCH3  0   0.280   8.6597  22.6629  290.7948
 XJ4  H20  H  HCH3  0   0.266   8.1390  23.6699  289.4407
 XJ4  H21  H  HCH3  0   0.273   7.0705  22.4183  290.0715
 XJ4  H22  H  HCH3  0   0.257  10.4109  18.9553  286.0780
 XJ4  H23  H  HCH3  0   0.255   9.4692  20.1695  285.2001
 XJ4  H24  H  HCH3  0   0.269  11.0882  20.5553  285.7536
 XJ4  H25  H  HCR6  0   0.259  10.5677  26.3174  283.5197
 XJ4  H26  H  HCR6  0   0.253  12.6114  26.6713  282.1894
 XJ4  H27  H  HCR6  0   0.250  14.4214  24.9937  282.2143
 XJ4  H28  H  HNH1  0   0.339  15.4178  17.8609  284.4862
 XJ4  H30  H  HNH1  0   0.350  13.6647  21.3686  282.2814
 XJ4  H32  H  HNH1  0   0.427   5.9326  25.2617  285.8724

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
 XJ4  C18  C17  aromatic  1.389  0.020  1.389
 XJ4  C18  C19  aromatic  1.385  0.020  1.385
 XJ4  C17  C16  aromatic  1.388  0.020  1.388
 XJ4  C4   N5   single    1.452  0.020  1.452
 XJ4  C4   C3   single    1.523  0.020  1.523
 XJ4  N5   C6   single    1.451  0.020  1.451
 XJ4  C19  C14  aromatic  1.397  0.020  1.397
 XJ4  C16  C15  aromatic  1.388  0.020  1.388
 XJ4  N2   C3   single    1.448  0.020  1.448
 XJ4  N2   C1   single    1.448  0.020  1.448
 XJ4  C33  C32  aromatic  1.391  0.020  1.391
 XJ4  C33  C7   aromatic  1.389  0.020  1.389
 XJ4  C32  C31  aromatic  1.384  0.020  1.384
 XJ4  C14  C15  aromatic  1.395  0.020  1.395
 XJ4  C14  N13  single    1.400  0.020  1.400
 XJ4  C6   C7   single    1.506  0.020  1.506
 XJ4  C7   C8   aromatic  1.390  0.020  1.390
 XJ4  C31  C9   aromatic  1.396  0.020  1.396
 XJ4  C8   C9   aromatic  1.391  0.020  1.391
 XJ4  C9   C10  single    1.480  0.020  1.480
 XJ4  N13  C12  single    1.358  0.020  1.358
 XJ4  N11  C10  aromatic  1.328  0.020  1.328
 XJ4  N11  C12  aromatic  1.324  0.020  1.324
 XJ4  C10  N30  aromatic  1.317  0.020  1.317
 XJ4  C12  C20  aromatic  1.420  0.020  1.420
 XJ4  N30  C22  aromatic  1.340  0.020  1.340
 XJ4  C20  C22  aromatic  1.384  0.020  1.384
 XJ4  C20  C21  single    1.496  0.020  1.496
 XJ4  C29  C28  single    1.487  0.020  1.487
 XJ4  C22  C23  single    1.465  0.020  1.465
 XJ4  C28  C23  aromatic  1.428  0.020  1.428
 XJ4  C28  N27  aromatic  1.299  0.020  1.299
 XJ4  C23  C24  aromatic  1.360  0.020  1.360
 XJ4  N27  O26  aromatic  1.367  0.020  1.367
 XJ4  C24  C25  single    1.480  0.020  1.480
 XJ4  C24  O26  aromatic  1.333  0.020  1.333
 XJ4  C1   H1   single    0.970  0.020  1.090
 XJ4  C1   H2   single    0.970  0.020  1.090
 XJ4  C1   H3   single    0.970  0.020  1.090
 XJ4  C3   H4   single    0.970  0.020  1.090
 XJ4  C3   H5   single    0.970  0.020  1.090
 XJ4  C4   H6   single    0.970  0.020  1.090
 XJ4  C4   H7   single    0.970  0.020  1.090
 XJ4  C6   H8   single    0.970  0.020  1.090
 XJ4  C6   H9   single    0.970  0.020  1.090
 XJ4  C8   H10  single    0.930  0.020  1.080
 XJ4  C15  H11  single    0.930  0.020  1.080
 XJ4  C16  H12  single    0.930  0.020  1.080
 XJ4  C17  H13  single    0.930  0.020  1.080
 XJ4  C18  H14  single    0.930  0.020  1.080
 XJ4  C19  H15  single    0.930  0.020  1.080
 XJ4  C21  H16  single    0.970  0.020  1.090
 XJ4  C21  H17  single    0.970  0.020  1.090
 XJ4  C21  H18  single    0.970  0.020  1.090
 XJ4  C25  H19  single    0.970  0.020  1.090
 XJ4  C25  H20  single    0.970  0.020  1.090
 XJ4  C25  H21  single    0.970  0.020  1.090
 XJ4  C29  H22  single    0.970  0.020  1.090
 XJ4  C29  H23  single    0.970  0.020  1.090
 XJ4  C29  H24  single    0.970  0.020  1.090
 XJ4  C31  H25  single    0.930  0.020  1.080
 XJ4  C32  H26  single    0.930  0.020  1.080
 XJ4  C33  H27  single    0.930  0.020  1.080
 XJ4  N2   H28  single    0.890  0.020  1.040
 XJ4  N5   H30  single    0.890  0.020  1.040
 XJ4  N13  H32  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
 XJ4  H3   C1   H2   107.26  3.000
 XJ4  H3   C1   H1   107.83  3.000
 XJ4  H2   C1   H1   107.52  3.000
 XJ4  H3   C1   N2   114.19  3.000
 XJ4  H2   C1   N2   109.85  3.000
 XJ4  H1   C1   N2   109.94  3.000
 XJ4  H5   C3   H4   106.17  3.000
 XJ4  H5   C3   N2   113.07  3.000
 XJ4  H4   C3   N2   107.95  3.000
 XJ4  H5   C3   C4   108.54  3.000
 XJ4  H4   C3   C4   109.94  3.000
 XJ4  N2   C3   C4   111.04  3.000
 XJ4  H7   C4   H6   106.47  3.000
 XJ4  H7   C4   N5   113.08  3.000
 XJ4  H6   C4   N5   107.70  3.000
 XJ4  H7   C4   C3   109.24  3.000
 XJ4  H6   C4   C3   108.64  3.000
 XJ4  N5   C4   C3   111.48  3.000
 XJ4  H9   C6   H8   105.99  3.000
 XJ4  H9   C6   N5   113.06  3.000
 XJ4  H8   C6   N5   108.42  3.000
 XJ4  H9   C6   C7   109.74  3.000
 XJ4  H8   C6   C7   108.81  3.000
 XJ4  N5   C6   C7   110.63  3.000
 XJ4  C33  C7   C8   118.75  3.000
 XJ4  C8   C7   C6   119.37  3.000
 XJ4  C33  C7   C6   121.87  3.000
 XJ4  H10  C8   C9   119.39  3.000
 XJ4  H10  C8   C7   119.14  3.000
 XJ4  C9   C8   C7   121.47  3.000
 XJ4  C31  C9   C10  121.25  3.000
 XJ4  C10  C9   C8   119.70  3.000
 XJ4  C31  C9   C8   119.04  3.000
 XJ4  N30  C10  N11  125.11  3.000
 XJ4  N30  C10  C9   117.29  3.000
 XJ4  N11  C10  C9   117.60  3.000
 XJ4  N13  C12  N11  119.11  3.000
 XJ4  N11  C12  C20  121.95  3.000
 XJ4  N13  C12  C20  118.93  3.000
 XJ4  N13  C14  C19  116.98  3.000
 XJ4  N13  C14  C15  124.00  3.000
 XJ4  C19  C14  C15  118.96  3.000
 XJ4  H11  C15  C16  119.58  3.000
 XJ4  H11  C15  C14  120.63  3.000
 XJ4  C16  C15  C14  119.79  3.000
 XJ4  H12  C16  C17  119.94  3.000
 XJ4  H12  C16  C15  118.87  3.000
 XJ4  C17  C16  C15  121.18  3.000
 XJ4  H13  C17  C18  120.48  3.000
 XJ4  H13  C17  C16  120.52  3.000
 XJ4  C18  C17  C16  119.00  3.000
 XJ4  H14  C18  C19  119.30  3.000
 XJ4  H14  C18  C17  120.31  3.000
 XJ4  C19  C18  C17  120.39  3.000
 XJ4  H15  C19  C18  119.74  3.000
 XJ4  H15  C19  C14  119.59  3.000
 XJ4  C18  C19  C14  120.67  3.000
 XJ4  C22  C20  C21  124.35  3.000
 XJ4  C21  C20  C12  120.93  3.000
 XJ4  C22  C20  C12  114.70  3.000
 XJ4  H18  C21  H17  107.58  3.000
 XJ4  H18  C21  H16  107.41  3.000
 XJ4  H17  C21  H16  106.45  3.000
 XJ4  H18  C21  C20  112.24  3.000
 XJ4  H17  C21  C20  111.63  3.000
 XJ4  H16  C21  C20  111.24  3.000
 XJ4  N30  C22  C23  114.07  3.000
 XJ4  C23  C22  C20  123.36  3.000
 XJ4  N30  C22  C20  122.56  3.000
 XJ4  C28  C23  C24  103.71  3.000
 XJ4  C24  C23  C22  129.59  3.000
 XJ4  C28  C23  C22  126.56  3.000
 XJ4  O26  C24  C25  117.77  3.000
 XJ4  O26  C24  C23  109.03  3.000
 XJ4  C25  C24  C23  133.16  3.000
 XJ4  H21  C25  H20  107.96  3.000
 XJ4  H21  C25  H19  107.86  3.000
 XJ4  H20  C25  H19  108.38  3.000
 XJ4  H21  C25  C24  111.28  3.000
 XJ4  H20  C25  C24  110.27  3.000
 XJ4  H19  C25  C24  110.96  3.000
 XJ4  N27  C28  C29  120.93  3.000
 XJ4  N27  C28  C23  110.68  3.000
 XJ4  C29  C28  C23  128.39  3.000
 XJ4  H24  C29  H23  107.21  3.000
 XJ4  H24  C29  H22  108.51  3.000
 XJ4  H23  C29  H22  108.69  3.000
 XJ4  H24  C29  C28  110.88  3.000
 XJ4  H23  C29  C28  110.72  3.000
 XJ4  H22  C29  C28  110.72  3.000
 XJ4  H25  C31  C32  120.09  3.000
 XJ4  H25  C31  C9   119.97  3.000
 XJ4  C32  C31  C9   119.94  3.000
 XJ4  H26  C32  C33  119.84  3.000
 XJ4  H26  C32  C31  119.77  3.000
 XJ4  C33  C32  C31  120.40  3.000
 XJ4  H27  C33  C32  119.79  3.000
 XJ4  H27  C33  C7   119.81  3.000
 XJ4  C32  C33  C7   120.40  3.000
 XJ4  H28  N2   C3   108.85  3.000
 XJ4  H28  N2   C1   108.77  3.000
 XJ4  C3   N2   C1   112.65  3.000
 XJ4  H30  N5   C6   108.72  3.000
 XJ4  H30  N5   C4   109.68  3.000
 XJ4  C6   N5   C4   114.44  3.000
 XJ4  C12  N11  C10  117.84  3.000
 XJ4  H32  N13  C14  114.12  3.000
 XJ4  H32  N13  C12  115.83  3.000
 XJ4  C14  N13  C12  129.68  3.000
 XJ4  O26  N27  C28  106.53  3.000
 XJ4  C22  N30  C10  117.60  3.000
 XJ4  N27  O26  C24  110.03  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
 XJ4  CONST_01  C31  C32  C33  C7      0.00   0.0  0
 XJ4  CONST_02  C31  C9   C8   C7      0.00   0.0  0
 XJ4  CONST_03  C10  C9   C8   C7    180.00   0.0  0
 XJ4  CONST_04  C32  C33  C7   C8      0.00   0.0  0
 XJ4  CONST_05  C32  C31  C9   C8      0.00   0.0  0
 XJ4  CONST_06  N11  C10  C9   C8    180.00   0.0  0
 XJ4  CONST_07  N30  C10  C9   C8      0.00   0.0  0
 XJ4  CONST_08  C33  C32  C31  C9      0.00   0.0  0
 XJ4  CONST_09  C33  C7   C8   C9      0.00   0.0  0
 XJ4  CONST_10  C12  N11  C10  C9    180.00   0.0  0
 XJ4  CONST_11  C22  N30  C10  C9    180.00   0.0  0
 XJ4  CONST_12  C32  C31  C9   C10   180.00   0.0  0
 XJ4  CONST_13  C20  C12  N11  C10     0.00   0.0  0
 XJ4  CONST_14  C20  C22  N30  C10     0.00   0.0  0
 XJ4  CONST_15  C23  C22  N30  C10   180.00   0.0  0
 XJ4  CONST_16  N30  C10  N11  C12     0.00   0.0  0
 XJ4  CONST_17  N30  C22  C20  C12     0.00   0.0  0
 XJ4  CONST_18  C23  C22  C20  C12   180.00   0.0  0
 XJ4  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 XJ4  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 XJ4  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 XJ4  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 XJ4  CONST_23  C19  C18  C17  C16     0.00   0.0  0
 XJ4  CONST_24  C19  C14  C15  C16     0.00   0.0  0
 XJ4  CONST_27  N11  C10  N30  C22     0.00   0.0  0
 XJ4  CONST_28  N11  C12  C20  C22     0.00   0.0  0
 XJ4  CONST_29  N27  C28  C23  C22   180.00   0.0  0
 XJ4  CONST_30  O26  C24  C23  C22   180.00   0.0  0
 XJ4  CONST_31  O26  N27  C28  C23     0.00   0.0  0
 XJ4  CONST_32  N27  O26  C24  C23     0.00   0.0  0
 XJ4  CONST_34  N27  C28  C23  C24     0.00   0.0  0
 XJ4  CONST_35  C28  N27  O26  C24     0.00   0.0  0
 XJ4  CONST_37  O26  C24  C23  C28     0.00   0.0  0
 XJ4  CONST_38  N11  C10  C9   C31     0.00   0.0  0
 XJ4  CONST_39  N30  C10  C9   C31   180.00   0.0  0
 XJ4  CONST_40  C32  C33  C7   C6    180.00   0.0  0
 XJ4  CONST_41  C9   C8   C7   C6    180.00   0.0  0
 XJ4  CONST_42  N13  C12  N11  C10   180.00   0.0  0
 XJ4  CONST_43  N13  C14  C15  C16   180.00   0.0  0
 XJ4  CONST_44  N13  C14  C19  C18   180.00   0.0  0
 XJ4  CONST_45  N11  C12  C20  C21   180.00   0.0  0
 XJ4  CONST_46  N30  C22  C20  C21   180.00   0.0  0
 XJ4  CONST_47  C23  C22  C20  C21     0.00   0.0  0
 XJ4  CONST_48  N13  C12  C20  C22   180.00   0.0  0
 XJ4  CONST_49  C29  C28  C23  C22     0.00   0.0  0
 XJ4  CONST_50  C25  C24  C23  C22     0.00   0.0  0
 XJ4  CONST_51  C29  C28  C23  C24   180.00   0.0  0
 XJ4  CONST_52  C28  C23  C24  C25   180.00   0.0  0
 XJ4  CONST_53  N27  O26  C24  C25   180.00   0.0  0
 XJ4  CONST_54  O26  N27  C28  C29   180.00   0.0  0
 XJ4  CONST_55  H26  C32  C33  C7    180.00   0.0  0
 XJ4  CONST_56  H27  C33  C7   C8    180.00   0.0  0
 XJ4  CONST_57  H25  C31  C9   C8    180.00   0.0  0
 XJ4  CONST_58  H26  C32  C31  C9    180.00   0.0  0
 XJ4  CONST_59  H25  C31  C9   C10     0.00   0.0  0
 XJ4  CONST_60  H10  C8   C9   C10     0.00   0.0  0
 XJ4  CONST_61  H14  C18  C19  C14   180.00   0.0  0
 XJ4  CONST_62  H12  C16  C15  C14   180.00   0.0  0
 XJ4  CONST_63  H13  C17  C16  C15   180.00   0.0  0
 XJ4  CONST_64  H15  C19  C14  C15   180.00   0.0  0
 XJ4  CONST_65  H14  C18  C17  C16   180.00   0.0  0
 XJ4  CONST_66  H15  C19  C18  C17   180.00   0.0  0
 XJ4  CONST_67  H11  C15  C16  C17   180.00   0.0  0
 XJ4  CONST_68  H12  C16  C17  C18   180.00   0.0  0
 XJ4  CONST_69  H13  C17  C18  C19   180.00   0.0  0
 XJ4  CONST_70  H11  C15  C14  C19   180.00   0.0  0
 XJ4  CONST_71  H27  C33  C32  C31   180.00   0.0  0
 XJ4  CONST_72  H10  C8   C9   C31   180.00   0.0  0
 XJ4  CONST_73  H25  C31  C32  C33   180.00   0.0  0
 XJ4  CONST_74  H10  C8   C7   C33   180.00   0.0  0
 XJ4  Var_01    C19  C14  N13  C12   151.62  30.0  2
 XJ4  Var_02    C15  C14  N13  C12   -31.28  30.0  2
 XJ4  Var_03    N11  C12  N13  C14     0.62  30.0  2
 XJ4  Var_04    C20  C12  N13  C14  -178.31  30.0  2
 XJ4  Var_05    N5   C6   C7   C8     55.34  30.0  2
 XJ4  Var_06    N5   C6   C7   C33  -123.80  30.0  2
 XJ4  Var_07    H8   C6   C7   C8    -63.67  30.0  2
 XJ4  Var_08    H9   C6   C7   C8   -179.22  30.0  2
 XJ4  Var_09    H16  C21  C20  C12    49.70  30.0  2
 XJ4  Var_10    H17  C21  C20  C12   168.45  30.0  2
 XJ4  Var_11    H18  C21  C20  C12   -70.68  30.0  2
 XJ4  Var_12    H32  N13  C14  C15   156.15  30.0  2
 XJ4  Var_13    H32  N13  C14  C19   -20.95  30.0  2
 XJ4  Var_14    H32  N13  C12  C20    -5.84  30.0  2
 XJ4  Var_15    H16  C21  C20  C22  -128.63  30.0  2
 XJ4  Var_16    H17  C21  C20  C22    -9.89  30.0  2
 XJ4  Var_17    H18  C21  C20  C22   110.99  30.0  2
 XJ4  Var_18    H22  C29  C28  C23  -171.00  30.0  2
 XJ4  Var_19    H23  C29  C28  C23   -50.38  30.0  2
 XJ4  Var_20    H24  C29  C28  C23    68.49  30.0  2
 XJ4  Var_21    H19  C25  C24  C23  -133.85  30.0  2
 XJ4  Var_22    H20  C25  C24  C23   -13.75  30.0  2
 XJ4  Var_23    H21  C25  C24  C23   106.03  30.0  2
 XJ4  Var_24    H8   C6   C7   C33   117.19  30.0  2
 XJ4  Var_25    H9   C6   C7   C33     1.63  30.0  2
 XJ4  Var_26    H32  N13  C12  N11   173.08  30.0  2
 XJ4  Var_27    H22  C29  C28  N27     8.08  30.0  2
 XJ4  Var_28    H23  C29  C28  N27   128.70  30.0  2
 XJ4  Var_29    H24  C29  C28  N27  -112.42  30.0  2
 XJ4  Var_30    H19  C25  C24  O26    43.95  30.0  2
 XJ4  Var_31    H20  C25  C24  O26   164.05  30.0  2
 XJ4  Var_32    H21  C25  C24  O26   -76.17  30.0  2
 XJ4  Var_33    C7   C6   N5   C4   -170.23  30.0  3
 XJ4  Var_34    H30  N5   C6   C7     66.77  30.0  1
 XJ4  Var_35    C4   C3   N2   C1    179.60  30.0  3
 XJ4  Var_36    C6   N5   C4   C3     83.71  30.0  3
 XJ4  Var_37    N5   C4   C3   N2    179.04  30.0  2
 XJ4  Var_38    H4   C3   N2   C1     59.02  30.0  3
 XJ4  Var_39    H5   C3   N2   C1    -58.12  30.0  3
 XJ4  Var_40    H30  N5   C4   C3   -153.81  30.0  3
 XJ4  Var_41    H1   C1   N2   C3    176.28  30.0  3
 XJ4  Var_42    H2   C1   N2   C3    -65.60  30.0  3
 XJ4  Var_43    H3   C1   N2   C3     54.94  30.0  3
 XJ4  Var_44    H8   C6   N5   C4    -50.99  30.0  3
 XJ4  Var_45    H9   C6   N5   C4     66.23  30.0  3
 XJ4  Var_46    H28  N2   C3   C4    -59.68  30.0  1
 XJ4  Var_47    H6   C4   N5   C6   -157.19  30.0  2
 XJ4  Var_48    H7   C4   N5   C6    -39.84  30.0  2
 XJ4  Var_49    H6   C4   C3   N2     60.50  30.0  2
 XJ4  Var_50    H7   C4   C3   N2    -55.26  30.0  2
 XJ4  Var_51    H4   C3   C4   N5    -61.57  30.0  3
 XJ4  Var_52    H5   C3   C4   N5     54.16  30.0  3

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
 XJ4  plan-1  C22  0.020
 XJ4  plan-1  C23  0.020
 XJ4  plan-1  C24  0.020
 XJ4  plan-1  C25  0.020
 XJ4  plan-1  C28  0.020
 XJ4  plan-1  C29  0.020
 XJ4  plan-1  N27  0.020
 XJ4  plan-1  O26  0.020
 XJ4  plan-2  C14  0.020
 XJ4  plan-2  C15  0.020
 XJ4  plan-2  C16  0.020
 XJ4  plan-2  C17  0.020
 XJ4  plan-2  C18  0.020
 XJ4  plan-2  C19  0.020
 XJ4  plan-2  N13  0.020
 XJ4  plan-2  H11  0.020
 XJ4  plan-2  H12  0.020
 XJ4  plan-2  H13  0.020
 XJ4  plan-2  H14  0.020
 XJ4  plan-2  H15  0.020
 XJ4  plan-3  C6   0.020
 XJ4  plan-3  C7   0.020
 XJ4  plan-3  C8   0.020
 XJ4  plan-3  C9   0.020
 XJ4  plan-3  C10  0.020
 XJ4  plan-3  C31  0.020
 XJ4  plan-3  C32  0.020
 XJ4  plan-3  C33  0.020
 XJ4  plan-3  H10  0.020
 XJ4  plan-3  H25  0.020
 XJ4  plan-3  H26  0.020
 XJ4  plan-3  H27  0.020
 XJ4  plan-4  C9   0.020
 XJ4  plan-4  C10  0.020
 XJ4  plan-4  C12  0.020
 XJ4  plan-4  C20  0.020
 XJ4  plan-4  C21  0.020
 XJ4  plan-4  C22  0.020
 XJ4  plan-4  C23  0.020
 XJ4  plan-4  N11  0.020
 XJ4  plan-4  N13  0.020
 XJ4  plan-4  N30  0.020

