# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:30:14 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6
#
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
 DJQ  DJQ  3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one  ligand  64  37  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DJQ
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
 DJQ  C4   C  CR5   0   0.360   6.5652  -0.4664   0.2261
 DJQ  C7   C  CR5   0   0.531   4.7099  -0.3417   1.1438
 DJQ  C13  C  CH2   0  -0.456   0.2674  -0.2679  -1.2484
 DJQ  C17  C  CH2   0  -0.446  -0.9917  -0.0315   0.9980
 DJQ  C20  C  CR16  0  -0.286  -4.9211   0.4316  -0.9215
 DJQ  C21  C  CR16  0  -0.277  -6.1716   0.5927  -0.3765
 DJQ  C22  C  CR56  0   0.422  -6.7386  -0.5252   0.2464
 DJQ  C24  C  CR16  0  -0.330  -4.7827  -1.8883  -0.2161
 DJQ  C1   C  CH2   0  -0.467   8.6764  -1.7008  -0.5541
 DJQ  C2   C  CH1   0  -0.377   8.0210  -0.4899   0.0680
 DJQ  C3   C  CH2   0  -0.470   8.6400  -0.4130  -1.2978
 DJQ  N5   N  N     0  -0.166   5.7231  -0.6575  -0.7444
 DJQ  O6   O  O     0  -0.321   4.4947  -0.5847  -0.1363
 DJQ  N8   N  N     0  -0.460   5.9611  -0.2531   1.4362
 DJQ  C9   C  CH2   0  -0.435   3.5408  -0.2391   2.0668
 DJQ  N10  N  NT    0  -0.495   2.3486   0.1861   1.3980
 DJQ  C11  C  C     0   0.584   1.4127  -0.6535   0.9242
 DJQ  C12  C  CT    0  -0.008   0.3345   0.1700   0.2324
 DJQ  C14  C  CH2   0  -0.329  -0.5587  -1.5294  -1.4651
 DJQ  N15  N  NT    0  -0.443  -1.8570  -1.4149  -0.8205
 DJQ  C16  C  CH2   0  -0.333  -1.7301  -1.3138   0.6261
 DJQ  C18  C  C     0   0.512  -2.8927  -0.8864  -1.5175
 DJQ  C19  C  CR6   0  -0.076  -4.2159  -0.7915  -0.8318
 DJQ  C23  C  CR56  0  -0.078  -6.0658  -1.7579   0.3238
 DJQ  C25  C  CR15  0  -0.122  -6.9753  -2.6076   1.0102
 DJQ  N26  N  N     0  -0.223  -8.0708  -1.9613   1.3166
 DJQ  N27  N  NR15  0  -0.543  -7.9273  -0.7150   0.8584
 DJQ  O28  O  O     0  -0.481  -2.7885  -0.5199  -2.6807
 DJQ  N29  N  NT    0  -0.598   0.8529   1.5222   0.3800
 DJQ  C30  C  CH2   0  -0.061   2.1012   1.5681   1.0985
 DJQ  C31  C  CR6   0   0.413   0.2644   2.6905  -0.0456
 DJQ  C32  C  CR16  0  -0.371   0.8870   3.9221   0.2252
 DJQ  C33  C  CR16  0  -0.237   0.3205   5.1171  -0.1890
 DJQ  C34  C  CR16  0  -0.294  -0.8794   5.1410  -0.8844
 DJQ  C35  C  CR16  0  -0.249  -1.5010   3.9315  -1.1613
 DJQ  C36  C  CR16  0  -0.339  -0.9483   2.7276  -0.7556
 DJQ  O37  O  O     0  -0.456   1.4256  -1.8630   1.0352
 DJQ  H2   H  HCH2  0   0.263   1.2808  -0.4197  -1.6284
 DJQ  H3   H  HCH2  0   0.268  -0.7948  -0.0226   2.0728
 DJQ  H4   H  HCH2  0   0.258  -1.6576   0.8130   0.8139
 DJQ  H5   H  HCR6  0   0.258  -4.4559   1.2704  -1.4235
 DJQ  H6   H  HCR6  0   0.277  -6.6913   1.5394  -0.4334
 DJQ  H7   H  HCR6  0   0.272  -4.2550  -2.8328  -0.1619
 DJQ  H8   H  HCH2  0   0.268   9.6136  -2.0267  -0.1234
 DJQ  H9   H  HCH2  0   0.263   8.0257  -2.5010  -0.8824
 DJQ  H10  H  HCH1  0   0.288   8.5498  -0.0174   0.8858
 DJQ  H11  H  HCH2  0   0.270   9.5546   0.1581  -1.3846
 DJQ  H12  H  HCH2  0   0.263   7.9745  -0.3300  -2.1472
 DJQ  H13  H  HCH2  0   0.324   3.3665  -1.2149   2.5251
 DJQ  H14  H  HCH2  0   0.318   3.7938   0.4502   2.8730
 DJQ  H15  H  HCH2  0   0.270  -0.6866  -1.7125  -2.5290
 DJQ  H16  H  HCH2  0   0.263  -0.0570  -2.4014  -1.0454
 DJQ  H17  H  HCH2  0   0.265  -1.1983  -2.1948   0.9838
 DJQ  H18  H  HCH2  0   0.282  -2.7044  -1.3142   1.1053
 DJQ  H19  H  HCR5  0   0.272  -6.8519  -3.6452   1.2803
 DJQ  H21  H  HCH2  0   0.252   2.0338   2.1537   2.0237
 DJQ  H22  H  HCH2  0   0.250   2.9126   1.9942   0.4937
 DJQ  H23  H  HCR6  0   0.272   1.8229   3.9629   0.7656
 DJQ  H24  H  HCR6  0   0.255   0.8336   6.0425   0.0403
 DJQ  H25  H  HCR6  0   0.249  -1.3187   6.0768  -1.2019
 DJQ  H26  H  HCR6  0   0.253  -2.4366   3.9140  -1.7063
 DJQ  H27  H  HCR6  0   0.251  -1.4772   1.8216  -1.0075
 DJQ  H20  H  HNR5  0   0.420  -8.6669  -0.0452   0.9947
 DJQ  H1   H  HCH2  0   0.265  -0.1588   0.5346  -1.8492

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
 DJQ  C1   C2   single    1.511  0.020  1.511
 DJQ  C1   C3   single    1.488  0.020  1.488
 DJQ  C2   C3   single    1.502  0.020  1.502
 DJQ  C2   C4   single    1.465  0.020  1.465
 DJQ  N8   C4   aromatic  1.369  0.020  1.369
 DJQ  N8   C7   aromatic  1.288  0.020  1.288
 DJQ  C4   N5   aromatic  1.299  0.020  1.299
 DJQ  C7   C9   single    1.493  0.020  1.493
 DJQ  C7   O6   aromatic  1.321  0.020  1.321
 DJQ  C9   N10  single    1.432  0.020  1.432
 DJQ  O37  C11  double    1.215  0.020  1.215
 DJQ  N5   O6   aromatic  1.373  0.020  1.373
 DJQ  N10  C11  single    1.344  0.020  1.344
 DJQ  N10  C30  single    1.436  0.020  1.436
 DJQ  C11  C12  single    1.523  0.020  1.523
 DJQ  C16  C17  single    1.526  0.020  1.526
 DJQ  C16  N15  single    1.456  0.020  1.456
 DJQ  C17  C12  single    1.544  0.020  1.544
 DJQ  C30  N29  single    1.441  0.020  1.441
 DJQ  C12  C13  single    1.546  0.020  1.546
 DJQ  C12  N29  single    1.456  0.020  1.456
 DJQ  N15  C14  single    1.454  0.020  1.454
 DJQ  N15  C18  single    1.356  0.020  1.356
 DJQ  C14  C13  single    1.523  0.020  1.523
 DJQ  O28  C18  double    1.224  0.020  1.224
 DJQ  N29  C31  single    1.376  0.020  1.376
 DJQ  C18  C19  single    1.493  0.020  1.493
 DJQ  C20  C19  aromatic  1.415  0.020  1.415
 DJQ  C20  C21  aromatic  1.374  0.020  1.374
 DJQ  C19  C24  aromatic  1.380  0.020  1.380
 DJQ  C31  C36  aromatic  1.406  0.020  1.406
 DJQ  C31  C32  aromatic  1.406  0.020  1.406
 DJQ  C21  C22  aromatic  1.400  0.020  1.400
 DJQ  C36  C35  aromatic  1.385  0.020  1.385
 DJQ  C24  C23  aromatic  1.398  0.020  1.398
 DJQ  C32  C33  aromatic  1.386  0.020  1.386
 DJQ  C22  C23  aromatic  1.406  0.020  1.406
 DJQ  C22  N27  aromatic  1.350  0.020  1.350
 DJQ  C23  C25  aromatic  1.421  0.020  1.421
 DJQ  C35  C34  aromatic  1.388  0.020  1.388
 DJQ  C33  C34  aromatic  1.387  0.020  1.387
 DJQ  N27  N26  aromatic  1.336  0.020  1.336
 DJQ  C25  N26  aromatic  1.308  0.020  1.308
 DJQ  C13  H1   single    0.970  0.020  1.090
 DJQ  C13  H2   single    0.970  0.020  1.090
 DJQ  C17  H3   single    0.970  0.020  1.090
 DJQ  C17  H4   single    0.970  0.020  1.090
 DJQ  C20  H5   single    0.930  0.020  1.080
 DJQ  C21  H6   single    0.930  0.020  1.080
 DJQ  C24  H7   single    0.930  0.020  1.080
 DJQ  C1   H8   single    0.970  0.020  1.090
 DJQ  C1   H9   single    0.970  0.020  1.090
 DJQ  C2   H10  single    0.970  0.020  1.090
 DJQ  C3   H11  single    0.970  0.020  1.090
 DJQ  C3   H12  single    0.970  0.020  1.090
 DJQ  C9   H13  single    0.970  0.020  1.090
 DJQ  C9   H14  single    0.970  0.020  1.090
 DJQ  C14  H15  single    0.970  0.020  1.090
 DJQ  C14  H16  single    0.970  0.020  1.090
 DJQ  C16  H17  single    0.970  0.020  1.090
 DJQ  C16  H18  single    0.970  0.020  1.090
 DJQ  C25  H19  single    0.930  0.020  1.080
 DJQ  C30  H21  single    0.970  0.020  1.090
 DJQ  C30  H22  single    0.970  0.020  1.090
 DJQ  C32  H23  single    0.930  0.020  1.080
 DJQ  C33  H24  single    0.930  0.020  1.080
 DJQ  C34  H25  single    0.930  0.020  1.080
 DJQ  C35  H26  single    0.930  0.020  1.080
 DJQ  C36  H27  single    0.930  0.020  1.080
 DJQ  N27  H20  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
 DJQ  N8   C4   N5   113.40  3.000
 DJQ  N5   C4   C2   124.15  3.000
 DJQ  N8   C4   C2   122.44  3.000
 DJQ  C9   C7   N8   127.99  3.000
 DJQ  C9   C7   O6   118.96  3.000
 DJQ  N8   C7   O6   113.02  3.000
 DJQ  H2   C13  H1   105.86  3.000
 DJQ  H2   C13  C14  109.78  3.000
 DJQ  H1   C13  C14  108.63  3.000
 DJQ  H2   C13  C12  109.40  3.000
 DJQ  H1   C13  C12  109.67  3.000
 DJQ  C14  C13  C12  113.23  3.000
 DJQ  H4   C17  H3   105.64  3.000
 DJQ  H4   C17  C16  108.30  3.000
 DJQ  H3   C17  C16  109.50  3.000
 DJQ  H4   C17  C12  109.84  3.000
 DJQ  H3   C17  C12  109.38  3.000
 DJQ  C16  C17  C12  113.85  3.000
 DJQ  H5   C20  C19  119.02  3.000
 DJQ  H5   C20  C21  118.96  3.000
 DJQ  C19  C20  C21  122.01  3.000
 DJQ  H6   C21  C22  121.86  3.000
 DJQ  H6   C21  C20  121.28  3.000
 DJQ  C22  C21  C20  116.85  3.000
 DJQ  N27  C22  C23  105.84  3.000
 DJQ  N27  C22  C21  132.11  3.000
 DJQ  C23  C22  C21  122.05  3.000
 DJQ  H7   C24  C23  120.60  3.000
 DJQ  H7   C24  C19  121.02  3.000
 DJQ  C23  C24  C19  118.37  3.000
 DJQ  H9   C1   H8   114.77  3.000
 DJQ  H9   C1   C3   118.27  3.000
 DJQ  H8   C1   C3   118.75  3.000
 DJQ  H9   C1   C2   117.17  3.000
 DJQ  H8   C1   C2   116.95  3.000
 DJQ  C3   C1   C2    60.09  3.000
 DJQ  H10  C2   C3   117.61  3.000
 DJQ  H10  C2   C1   116.68  3.000
 DJQ  C3   C2   C1    59.18  3.000
 DJQ  H10  C2   C4   113.40  3.000
 DJQ  C3   C2   C4   120.48  3.000
 DJQ  C1   C2   C4   119.24  3.000
 DJQ  H12  C3   H11  114.61  3.000
 DJQ  H12  C3   C2   117.67  3.000
 DJQ  H11  C3   C2   116.65  3.000
 DJQ  H12  C3   C1   118.28  3.000
 DJQ  H11  C3   C1   118.46  3.000
 DJQ  C2   C3   C1    60.73  3.000
 DJQ  O6   N5   C4   103.97  3.000
 DJQ  N5   O6   C7   107.05  3.000
 DJQ  C7   N8   C4   102.54  3.000
 DJQ  H14  C9   H13  106.95  3.000
 DJQ  H14  C9   N10  110.54  3.000
 DJQ  H13  C9   N10  109.18  3.000
 DJQ  H14  C9   C7   108.59  3.000
 DJQ  H13  C9   C7   108.85  3.000
 DJQ  N10  C9   C7   112.56  3.000
 DJQ  C30  N10  C11  114.08  3.000
 DJQ  C30  N10  C9   121.80  3.000
 DJQ  C11  N10  C9   124.00  3.000
 DJQ  O37  C11  C12  125.98  3.000
 DJQ  C12  C11  N10  108.39  3.000
 DJQ  O37  C11  N10  125.63  3.000
 DJQ  N29  C12  C11  101.78  3.000
 DJQ  N29  C12  C17  112.13  3.000
 DJQ  C11  C12  C17  108.19  3.000
 DJQ  N29  C12  C13  112.07  3.000
 DJQ  C17  C12  C13  113.62  3.000
 DJQ  C11  C12  C13  108.22  3.000
 DJQ  H16  C14  H15  107.23  3.000
 DJQ  H16  C14  N15  107.66  3.000
 DJQ  H15  C14  N15  110.01  3.000
 DJQ  H16  C14  C13  110.98  3.000
 DJQ  H15  C14  C13  110.02  3.000
 DJQ  N15  C14  C13  110.85  3.000
 DJQ  C18  N15  C16  123.40  3.000
 DJQ  C18  N15  C14  119.01  3.000
 DJQ  C16  N15  C14  111.60  3.000
 DJQ  H18  C16  H17  107.02  3.000
 DJQ  H18  C16  N15  111.12  3.000
 DJQ  H17  C16  N15  108.22  3.000
 DJQ  H18  C16  C17  109.09  3.000
 DJQ  H17  C16  C17  111.31  3.000
 DJQ  N15  C16  C17  110.05  3.000
 DJQ  O28  C18  C19  119.52  3.000
 DJQ  C19  C18  N15  117.75  3.000
 DJQ  O28  C18  N15  122.70  3.000
 DJQ  C18  C19  C24  121.23  3.000
 DJQ  C24  C19  C20  120.72  3.000
 DJQ  C18  C19  C20  117.87  3.000
 DJQ  C25  C23  C24  135.88  3.000
 DJQ  C25  C23  C22  104.15  3.000
 DJQ  C24  C23  C22  119.97  3.000
 DJQ  H19  C25  N26  120.80  3.000
 DJQ  H19  C25  C23  128.49  3.000
 DJQ  N26  C25  C23  110.71  3.000
 DJQ  N27  N26  C25  106.90  3.000
 DJQ  H20  N27  N26  119.69  3.000
 DJQ  H20  N27  C22  127.90  3.000
 DJQ  N26  N27  C22  112.41  3.000
 DJQ  C31  N29  C30  119.85  3.000
 DJQ  C31  N29  C12  127.24  3.000
 DJQ  C30  N29  C12  112.87  3.000
 DJQ  H22  C30  H21  107.62  3.000
 DJQ  H22  C30  N29  112.20  3.000
 DJQ  H21  C30  N29  112.60  3.000
 DJQ  H22  C30  N10  111.17  3.000
 DJQ  H21  C30  N10  110.39  3.000
 DJQ  N29  C30  N10  102.87  3.000
 DJQ  C36  C31  C32  117.14  3.000
 DJQ  C32  C31  N29  119.66  3.000
 DJQ  C36  C31  N29  123.21  3.000
 DJQ  H23  C32  C33  118.07  3.000
 DJQ  H23  C32  C31  120.82  3.000
 DJQ  C33  C32  C31  121.11  3.000
 DJQ  H24  C33  C34  120.10  3.000
 DJQ  H24  C33  C32  118.69  3.000
 DJQ  C34  C33  C32  121.22  3.000
 DJQ  H25  C34  C35  120.91  3.000
 DJQ  H25  C34  C33  120.89  3.000
 DJQ  C35  C34  C33  118.20  3.000
 DJQ  H26  C35  C36  118.55  3.000
 DJQ  H26  C35  C34  120.10  3.000
 DJQ  C36  C35  C34  121.35  3.000
 DJQ  H27  C36  C35  117.76  3.000
 DJQ  H27  C36  C31  121.24  3.000
 DJQ  C35  C36  C31  120.99  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
 DJQ  CONST_01  O6   C7   N8   C4      0.00   0.0  0
 DJQ  CONST_02  C7   O6   N5   C4      0.00   0.0  0
 DJQ  CONST_03  N5   C4   N8   C7      0.00   0.0  0
 DJQ  CONST_04  C23  C24  C19  C20     0.00   0.0  0
 DJQ  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 DJQ  CONST_06  N27  C22  C21  C20   180.00   0.0  0
 DJQ  CONST_07  C24  C19  C20  C21     0.00   0.0  0
 DJQ  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 DJQ  CONST_09  C25  C23  C22  C21   180.00   0.0  0
 DJQ  CONST_10  N26  N27  C22  C21   180.00   0.0  0
 DJQ  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 DJQ  CONST_12  C19  C24  C23  C22     0.00   0.0  0
 DJQ  CONST_13  N26  C25  C23  C22     0.00   0.0  0
 DJQ  CONST_14  C25  N26  N27  C22     0.00   0.0  0
 DJQ  CONST_15  N27  C22  C23  C24   180.00   0.0  0
 DJQ  CONST_16  N26  C25  C23  C24   180.00   0.0  0
 DJQ  CONST_17  N8   C7   O6   N5      0.00   0.0  0
 DJQ  CONST_18  N8   C4   N5   O6      0.00   0.0  0
 DJQ  CONST_19  C25  C23  C24  C19   180.00   0.0  0
 DJQ  CONST_20  N26  N27  C22  C23     0.00   0.0  0
 DJQ  CONST_21  N27  N26  C25  C23     0.00   0.0  0
 DJQ  CONST_22  N27  C22  C23  C25     0.00   0.0  0
 DJQ  CONST_23  C34  C35  C36  C31     0.00   0.0  0
 DJQ  CONST_24  C34  C33  C32  C31     0.00   0.0  0
 DJQ  CONST_25  C35  C36  C31  C32     0.00   0.0  0
 DJQ  CONST_26  C35  C34  C33  C32     0.00   0.0  0
 DJQ  CONST_27  C36  C31  C32  C33     0.00   0.0  0
 DJQ  CONST_28  C36  C35  C34  C33     0.00   0.0  0
 DJQ  CONST_29  C2   C4   N8   C7    180.00   0.0  0
 DJQ  CONST_30  O6   N5   C4   C2    180.00   0.0  0
 DJQ  CONST_31  C35  C36  C31  N29   180.00   0.0  0
 DJQ  CONST_32  C33  C32  C31  N29   180.00   0.0  0
 DJQ  CONST_33  C30  N10  C11  C12     0.00   0.0  0
 DJQ  CONST_34  C9   C7   N8   C4    180.00   0.0  0
 DJQ  CONST_35  C18  C19  C20  C21   180.00   0.0  0
 DJQ  CONST_36  C9   C7   O6   N5    180.00   0.0  0
 DJQ  CONST_37  C23  C24  C19  C18   180.00   0.0  0
 DJQ  CONST_38  C19  C18  N15  C14   180.00   0.0  0
 DJQ  CONST_40  C12  C11  N10  C9    180.00   0.0  0
 DJQ  CONST_41  O37  C11  N10  C30   180.00   0.0  0
 DJQ  CONST_42  H7   C24  C19  C20   180.00   0.0  0
 DJQ  CONST_43  H20  N27  C22  C21     0.00   0.0  0
 DJQ  CONST_44  H5   C20  C21  C22   180.00   0.0  0
 DJQ  CONST_45  H19  C25  C23  C22   180.00   0.0  0
 DJQ  CONST_46  H6   C21  C20  C19   180.00   0.0  0
 DJQ  CONST_47  H27  C36  C31  N29     0.00   0.0  0
 DJQ  CONST_48  H23  C32  C31  N29     0.00   0.0  0
 DJQ  CONST_49  H26  C35  C36  C31   180.00   0.0  0
 DJQ  CONST_50  H24  C33  C32  C31   180.00   0.0  0
 DJQ  CONST_51  H25  C34  C33  C32   180.00   0.0  0
 DJQ  CONST_52  O28  C18  N15  C14     0.00   0.0  0
 DJQ  CONST_54  O37  C11  N10  C9      0.00   0.0  0
 DJQ  Var_01    C3   C1   C2   C4    110.05  30.0  1
 DJQ  Var_02    N10  C11  C12  C13   119.69  30.0  3
 DJQ  Var_03    C16  C17  C12  C13    38.62  30.0  1
 DJQ  Var_04    C30  N29  C12  C13  -116.30  30.0  3
 DJQ  Var_05    C16  N15  C14  C13   -64.27  30.0  1
 DJQ  Var_06    C14  N15  C16  C17    63.91  30.0  1
 DJQ  Var_07    C14  C13  C12  C17   -38.25  30.0  1
 DJQ  Var_08    N8   C4   C2   C1    124.59  30.0  2
 DJQ  Var_09    C12  N29  C30  N10     0.01  30.0  1
 DJQ  Var_10    N29  C30  N10  C11     1.04  30.0  1
 DJQ  Var_11    N15  C16  C17  C12   -50.43  30.0  1
 DJQ  Var_12    N15  C14  C13  C12    50.29  30.0  1
 DJQ  Var_13    C36  C31  N29  C12    -2.54  30.0  2
 DJQ  Var_14    C11  N10  C9   C7     95.24  30.0  3
 DJQ  Var_15    N15  C18  C19  C20   132.93  30.0  2
 DJQ  Var_16    N10  C9   C7   O6    -27.03  30.0  2

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
 DJQ  chir_01  C2  C1  C3  C4  both

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
 DJQ  plan-1  C4   0.020
 DJQ  plan-1  C7   0.020
 DJQ  plan-1  C2   0.020
 DJQ  plan-1  N5   0.020
 DJQ  plan-1  O6   0.020
 DJQ  plan-1  N8   0.020
 DJQ  plan-1  C9   0.020
 DJQ  plan-2  C14  0.020
 DJQ  plan-2  N15  0.020
 DJQ  plan-2  C16  0.020
 DJQ  plan-2  C18  0.020
 DJQ  plan-2  C19  0.020
 DJQ  plan-2  O28  0.020
 DJQ  plan-3  N29  0.020
 DJQ  plan-3  C31  0.020
 DJQ  plan-3  C32  0.020
 DJQ  plan-3  C33  0.020
 DJQ  plan-3  C34  0.020
 DJQ  plan-3  C35  0.020
 DJQ  plan-3  C36  0.020
 DJQ  plan-3  H23  0.020
 DJQ  plan-3  H24  0.020
 DJQ  plan-3  H25  0.020
 DJQ  plan-3  H26  0.020
 DJQ  plan-3  H27  0.020
 DJQ  plan-4  C20  0.020
 DJQ  plan-4  C21  0.020
 DJQ  plan-4  C22  0.020
 DJQ  plan-4  C24  0.020
 DJQ  plan-4  C18  0.020
 DJQ  plan-4  C19  0.020
 DJQ  plan-4  C23  0.020
 DJQ  plan-4  C25  0.020
 DJQ  plan-4  N26  0.020
 DJQ  plan-4  N27  0.020
 DJQ  plan-4  H5   0.020
 DJQ  plan-4  H6   0.020
 DJQ  plan-4  H7   0.020
 DJQ  plan-4  H19  0.020
 DJQ  plan-4  H20  0.020
 DJQ  plan-5  C9   0.020
 DJQ  plan-5  N10  0.020
 DJQ  plan-5  C11  0.020
 DJQ  plan-5  C12  0.020
 DJQ  plan-5  C30  0.020
 DJQ  plan-5  O37  0.020

