# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:36:02 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO
#
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
 DTJ  DTJ  4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide  ligand  80  44  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTJ
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
 DTJ  C4   C  CH3   0  -0.667   10.3767  -3.3831   0.1132
 DTJ  C14  C  CR6   0   0.338    3.6953   2.4810  -0.1094
 DTJ  C5   C  CR6   0   0.201    8.0965  -2.2782   0.0446
 DTJ  C6   C  CR16  0  -0.295    6.7075  -2.2802  -0.1100
 DTJ  C7   C  CR16  0  -0.274    5.9638  -1.1183  -0.0129
 DTJ  C8   C  CR6   0  -0.058    6.5854   0.1028   0.2497
 DTJ  C9   C  CR16  0  -0.243    7.9649   0.1140   0.4202
 DTJ  C10  C  CR16  0  -0.325    8.7054  -1.0536   0.3106
 DTJ  C2   C  CT    0  -0.177    8.8728  -3.5841  -0.0706
 DTJ  O12  O  O     0  -0.460    6.3256   2.3330   1.0040
 DTJ  N13  N  NH1   0  -0.766    4.6238   1.4300  -0.1907
 DTJ  C15  C  CR16  0  -0.283    4.0853   3.8088  -0.2416
 DTJ  C16  C  CR16  0  -0.255    3.1295   4.8105  -0.1834
 DTJ  C17  C  CR16  0  -0.286    1.7906   4.4941  -0.0350
 DTJ  C18  C  CR6   0   0.048    1.3901   3.1639   0.0746
 DTJ  C19  C  CR6   0   0.025    2.3470   2.1449   0.0812
 DTJ  C20  C  CH2   0  -0.299    1.9978   0.7044   0.3319
 DTJ  O21  O  OH1   0  -0.664    2.1881  -0.0252  -0.8687
 DTJ  C22  C  CR6   0   0.129   -0.0597   2.8781   0.1677
 DTJ  C23  C  CR16  0  -0.325   -0.6829   1.9301  -0.6859
 DTJ  C24  C  CR6   0   0.236   -2.0229   1.7348  -0.5993
 DTJ  C25  C  CR6   0   0.545   -2.8007   2.5534   0.3255
 DTJ  O26  O  O     0  -0.477   -4.0211   2.5325   0.4108
 DTJ  N27  N  NR6   0  -0.335   -2.0464   3.3935   1.1064
 DTJ  N28  N  N     0  -0.236   -0.7338   3.5708   1.0324
 DTJ  C29  C  CH3   0  -0.516   -2.7438   4.2414   2.0607
 DTJ  N30  N  NH1   0  -0.736   -2.7025   0.8888  -1.4485
 DTJ  C31  C  CR6   0   0.478   -3.6695  -0.0206  -1.0889
 DTJ  C32  C  CR16  0  -0.348   -3.8869  -0.4033   0.2406
 DTJ  C33  C  CR16  0  -0.160   -4.8881  -1.3109   0.4983
 DTJ  C34  C  CR6   0  -0.178   -5.6285  -1.8504  -0.5550
 DTJ  C35  C  CR16  0  -0.067   -5.2773  -1.4558  -1.8377
 DTJ  N36  N  N     0  -0.451   -4.3436  -0.5547  -2.1014
 DTJ  C37  C  C     0   0.517   -6.6507  -2.9173  -0.3673
 DTJ  O38  O  O     0  -0.486   -6.6033  -3.9271  -1.0591
 DTJ  N39  N  NT    0  -0.464   -7.5730  -2.7336   0.6031
 DTJ  C40  C  CH2   0  -0.334   -8.5109  -3.7906   0.9464
 DTJ  C41  C  CH2   0  -0.184   -9.9227  -3.3850   0.5631
 DTJ  O42  O  O2    0  -0.481  -10.2793  -2.1582   1.1633
 DTJ  C43  C  CH2   0  -0.174   -9.3911  -1.1303   0.7906
 DTJ  C44  C  CH2   0  -0.337   -7.9532  -1.4503   1.1734
 DTJ  H1   H  HCH3  0   0.232   10.6193  -2.9824   1.0989
 DTJ  H2   H  HCH3  0   0.240   10.8880  -4.3418   0.0154
 DTJ  H3   H  HCH3  0   0.232   10.7980  -2.7138  -0.6391
 DTJ  H4   H  HCR6  0   0.255    6.1825  -3.2065  -0.3070
 DTJ  H5   H  HCR6  0   0.239    4.8885  -1.1954  -0.1206
 DTJ  H6   H  HCR6  0   0.259    8.4735   1.0446   0.6348
 DTJ  H7   H  HCR6  0   0.257    9.7768  -0.9877   0.4374
 DTJ  H8   H  HCH3  0   0.230    8.9548  -3.5156  -2.2482
 DTJ  H9   H  HCH3  0   0.230    9.1977  -5.1224  -1.5627
 DTJ  H10  H  HCH3  0   0.229    7.5801  -4.4297  -1.6258
 DTJ  H11  H  HCH3  0   0.229    7.3149  -4.7748   0.9099
 DTJ  H12  H  HCH3  0   0.229    8.9169  -5.5043   0.9391
 DTJ  H13  H  HCH3  0   0.230    8.5465  -4.1524   2.0096
 DTJ  H14  H  HNH1  0   0.418    4.3064   0.6180  -0.6996
 DTJ  H15  H  HCR6  0   0.271    5.1215   4.0614  -0.4068
 DTJ  H16  H  HCR6  0   0.265    3.4314   5.8443  -0.2859
 DTJ  H17  H  HCR6  0   0.260    1.0455   5.2780  -0.0308
 DTJ  H18  H  HCH2  0   0.242    2.6463   0.3232   1.1308
 DTJ  H19  H  HCH2  0   0.246    0.9731   0.6092   0.7003
 DTJ  H20  H  HOH1  0   0.468    2.0232  -0.9561  -0.6841
 DTJ  H21  H  HCR6  0   0.298   -0.0884   1.3736  -1.3999
 DTJ  H22  H  HCH3  0   0.260   -3.3391   3.6383   2.7426
 DTJ  H23  H  HCH3  0   0.266   -1.9972   4.7915   2.6220
 DTJ  H24  H  HCH3  0   0.260   -3.4000   4.9426   1.5476
 DTJ  H25  H  HNH1  0   0.408   -2.3429   0.7879  -2.3864
 DTJ  H26  H  HCR6  0   0.284   -3.2668  -0.0346   1.0450
 DTJ  H27  H  HCR6  0   0.283   -5.0707  -1.6241   1.5188
 DTJ  H28  H  HCR6  0   0.269   -5.7893  -1.8747  -2.6973
 DTJ  H29  H  HCH2  0   0.270   -8.2319  -4.7138   0.4453
 DTJ  H30  H  HCH2  0   0.254   -8.4549  -3.9618   2.0259
 DTJ  H31  H  HCH2  0   0.211  -10.0012  -3.3172  -0.5311
 DTJ  H32  H  HCH2  0   0.245  -10.6336  -4.1371   0.9080
 DTJ  H33  H  HCH2  0   0.209   -9.4399  -0.9518  -0.2930
 DTJ  H34  H  HCH2  0   0.247   -9.7107  -0.2191   1.2979
 DTJ  H35  H  HCH2  0   0.254   -7.8473  -1.4907   2.2615
 DTJ  H36  H  HCH2  0   0.276   -7.3132  -0.6522   0.8059
 DTJ  C11  C  C     0   0.523    5.8465   1.3908   0.3972
 DTJ  C3   C  CH3   0  -0.630    8.6316  -4.1949  -1.4575
 DTJ  C1   C  CH3   0  -0.629    8.3790  -4.5566   1.0095

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
 DTJ  C41  O42  single    1.412  0.020  1.412
 DTJ  C41  C40  single    1.518  0.020  1.518
 DTJ  O42  C43  single    1.409  0.020  1.409
 DTJ  C40  N39  single    1.454  0.020  1.454
 DTJ  C43  C44  single    1.522  0.020  1.522
 DTJ  N39  C44  single    1.455  0.020  1.455
 DTJ  N39  C37  single    1.351  0.020  1.351
 DTJ  O38  C37  double    1.225  0.020  1.225
 DTJ  C37  C34  single    1.489  0.020  1.489
 DTJ  C34  C35  aromatic  1.387  0.020  1.387
 DTJ  C34  C33  aromatic  1.396  0.020  1.396
 DTJ  C35  N36  aromatic  1.324  0.020  1.324
 DTJ  N36  C31  aromatic  1.328  0.020  1.328
 DTJ  C33  C32  aromatic  1.376  0.020  1.376
 DTJ  C31  C32  aromatic  1.400  0.020  1.400
 DTJ  C31  N30  single    1.375  0.020  1.375
 DTJ  N30  C24  single    1.378  0.020  1.378
 DTJ  C24  C23  double    1.357  0.020  1.357
 DTJ  C24  C25  single    1.460  0.020  1.460
 DTJ  C23  C22  single    1.420  0.020  1.420
 DTJ  O26  C25  double    1.224  0.020  1.224
 DTJ  C25  N27  single    1.373  0.020  1.373
 DTJ  C17  C16  aromatic  1.384  0.020  1.384
 DTJ  C17  C18  aromatic  1.394  0.020  1.394
 DTJ  C16  C15  aromatic  1.386  0.020  1.386
 DTJ  C22  C18  single    1.481  0.020  1.481
 DTJ  C22  N28  double    1.297  0.020  1.297
 DTJ  C18  C19  aromatic  1.398  0.020  1.398
 DTJ  N27  N28  single    1.327  0.020  1.327
 DTJ  N27  C29  single    1.455  0.020  1.455
 DTJ  C15  C14  aromatic  1.390  0.020  1.390
 DTJ  C19  C14  aromatic  1.403  0.020  1.403
 DTJ  C19  C20  single    1.503  0.020  1.503
 DTJ  C14  N13  single    1.405  0.020  1.405
 DTJ  C20  O21  single    1.418  0.020  1.418
 DTJ  N13  C11  single    1.357  0.020  1.357
 DTJ  O12  C11  double    1.219  0.020  1.219
 DTJ  C11  C8   single    1.492  0.020  1.492
 DTJ  C8   C9   aromatic  1.390  0.020  1.390
 DTJ  C8   C7   aromatic  1.395  0.020  1.395
 DTJ  C9   C10  aromatic  1.387  0.020  1.387
 DTJ  C7   C6   aromatic  1.383  0.020  1.383
 DTJ  C10  C5   aromatic  1.393  0.020  1.393
 DTJ  C6   C5   aromatic  1.398  0.020  1.398
 DTJ  C5   C2   single    1.524  0.020  1.524
 DTJ  C3   C2   single    1.534  0.020  1.534
 DTJ  C2   C1   single    1.535  0.020  1.535
 DTJ  C2   C4   single    1.528  0.020  1.528
 DTJ  C4   H1   single    0.970  0.020  1.090
 DTJ  C4   H2   single    0.970  0.020  1.090
 DTJ  C4   H3   single    0.970  0.020  1.090
 DTJ  C6   H4   single    0.930  0.020  1.080
 DTJ  C7   H5   single    0.930  0.020  1.080
 DTJ  C9   H6   single    0.930  0.020  1.080
 DTJ  C10  H7   single    0.930  0.020  1.080
 DTJ  C3   H8   single    0.970  0.020  1.090
 DTJ  C3   H9   single    0.970  0.020  1.090
 DTJ  C3   H10  single    0.970  0.020  1.090
 DTJ  C1   H11  single    0.970  0.020  1.090
 DTJ  C1   H12  single    0.970  0.020  1.090
 DTJ  C1   H13  single    0.970  0.020  1.090
 DTJ  N13  H14  single    0.860  0.020  1.020
 DTJ  C15  H15  single    0.930  0.020  1.080
 DTJ  C16  H16  single    0.930  0.020  1.080
 DTJ  C17  H17  single    0.930  0.020  1.080
 DTJ  C20  H18  single    0.970  0.020  1.090
 DTJ  C20  H19  single    0.970  0.020  1.090
 DTJ  O21  H20  single    0.850  0.020  0.980
 DTJ  C23  H21  single    0.930  0.020  1.080
 DTJ  C29  H22  single    0.970  0.020  1.090
 DTJ  C29  H23  single    0.970  0.020  1.090
 DTJ  C29  H24  single    0.970  0.020  1.090
 DTJ  N30  H25  single    0.860  0.020  1.020
 DTJ  C32  H26  single    0.930  0.020  1.080
 DTJ  C33  H27  single    0.930  0.020  1.080
 DTJ  C35  H28  single    0.930  0.020  1.080
 DTJ  C40  H29  single    0.970  0.020  1.090
 DTJ  C40  H30  single    0.970  0.020  1.090
 DTJ  C41  H31  single    0.970  0.020  1.090
 DTJ  C41  H32  single    0.970  0.020  1.090
 DTJ  C43  H33  single    0.970  0.020  1.090
 DTJ  C43  H34  single    0.970  0.020  1.090
 DTJ  C44  H35  single    0.970  0.020  1.090
 DTJ  C44  H36  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
 DTJ  H3   C4   H2   107.23  3.000
 DTJ  H3   C4   H1   108.15  3.000
 DTJ  H2   C4   H1   107.42  3.000
 DTJ  H3   C4   C2   112.19  3.000
 DTJ  H2   C4   C2   109.56  3.000
 DTJ  H1   C4   C2   112.06  3.000
 DTJ  C19  C14  C15  120.76  3.000
 DTJ  C19  C14  N13  117.64  3.000
 DTJ  C15  C14  N13  121.58  3.000
 DTJ  C2   C5   C10  123.04  3.000
 DTJ  C2   C5   C6   119.79  3.000
 DTJ  C10  C5   C6   117.17  3.000
 DTJ  H4   C6   C7   118.08  3.000
 DTJ  H4   C6   C5   120.21  3.000
 DTJ  C7   C6   C5   121.70  3.000
 DTJ  H5   C7   C8   121.55  3.000
 DTJ  H5   C7   C6   117.84  3.000
 DTJ  C8   C7   C6   120.60  3.000
 DTJ  C9   C8   C7   118.19  3.000
 DTJ  C7   C8   C11  123.61  3.000
 DTJ  C9   C8   C11  118.18  3.000
 DTJ  H6   C9   C10  119.26  3.000
 DTJ  H6   C9   C8   119.86  3.000
 DTJ  C10  C9   C8   120.88  3.000
 DTJ  H7   C10  C9   117.94  3.000
 DTJ  H7   C10  C5   120.61  3.000
 DTJ  C9   C10  C5   121.45  3.000
 DTJ  C1   C2   C3   109.47  3.000
 DTJ  C1   C2   C5   109.02  3.000
 DTJ  C3   C2   C5   109.23  3.000
 DTJ  C1   C2   C4   108.38  3.000
 DTJ  C3   C2   C4   108.40  3.000
 DTJ  C5   C2   C4   112.30  3.000
 DTJ  H14  N13  C11  118.57  3.000
 DTJ  H14  N13  C14  115.04  3.000
 DTJ  C11  N13  C14  126.30  3.000
 DTJ  H15  C15  C16  119.96  3.000
 DTJ  H15  C15  C14  120.49  3.000
 DTJ  C16  C15  C14  119.54  3.000
 DTJ  H16  C16  C17  119.92  3.000
 DTJ  H16  C16  C15  119.62  3.000
 DTJ  C17  C16  C15  120.43  3.000
 DTJ  H17  C17  C18  119.57  3.000
 DTJ  H17  C17  C16  120.09  3.000
 DTJ  C18  C17  C16  120.32  3.000
 DTJ  C22  C18  C19  121.96  3.000
 DTJ  C19  C18  C17  119.96  3.000
 DTJ  C22  C18  C17  118.07  3.000
 DTJ  C20  C19  C18  122.70  3.000
 DTJ  C20  C19  C14  118.40  3.000
 DTJ  C18  C19  C14  118.86  3.000
 DTJ  H19  C20  H18  106.17  3.000
 DTJ  H19  C20  O21  111.50  3.000
 DTJ  H18  C20  O21  111.01  3.000
 DTJ  H19  C20  C19  110.94  3.000
 DTJ  H18  C20  C19  108.48  3.000
 DTJ  O21  C20  C19  108.70  3.000
 DTJ  H20  O21  C20  108.18  3.000
 DTJ  N28  C22  C23  121.96  3.000
 DTJ  N28  C22  C18  116.60  3.000
 DTJ  C23  C22  C18  121.39  3.000
 DTJ  H21  C23  C24  120.68  3.000
 DTJ  H21  C23  C22  119.90  3.000
 DTJ  C24  C23  C22  119.42  3.000
 DTJ  N30  C24  C25  118.16  3.000
 DTJ  C25  C24  C23  119.08  3.000
 DTJ  N30  C24  C23  122.42  3.000
 DTJ  N27  C25  O26  121.25  3.000
 DTJ  N27  C25  C24  114.26  3.000
 DTJ  O26  C25  C24  124.48  3.000
 DTJ  C29  N27  N28  115.66  3.000
 DTJ  C29  N27  C25  117.81  3.000
 DTJ  N28  N27  C25  126.42  3.000
 DTJ  N27  N28  C22  118.69  3.000
 DTJ  H24  C29  H23  109.41  3.000
 DTJ  H24  C29  H22  108.82  3.000
 DTJ  H23  C29  H22  109.50  3.000
 DTJ  H24  C29  N27  110.81  3.000
 DTJ  H23  C29  N27  107.78  3.000
 DTJ  H22  C29  N27  110.51  3.000
 DTJ  H25  N30  C31  115.30  3.000
 DTJ  H25  N30  C24  117.27  3.000
 DTJ  C31  N30  C24  126.27  3.000
 DTJ  N36  C31  C32  122.34  3.000
 DTJ  C32  C31  N30  122.56  3.000
 DTJ  N36  C31  N30  115.04  3.000
 DTJ  H26  C32  C33  120.22  3.000
 DTJ  H26  C32  C31  121.63  3.000
 DTJ  C33  C32  C31  118.10  3.000
 DTJ  H27  C33  C34  120.65  3.000
 DTJ  H27  C33  C32  119.34  3.000
 DTJ  C34  C33  C32  119.98  3.000
 DTJ  C37  C34  C35  119.61  3.000
 DTJ  C35  C34  C33  116.96  3.000
 DTJ  C37  C34  C33  123.08  3.000
 DTJ  H28  C35  N36  115.96  3.000
 DTJ  H28  C35  C34  120.23  3.000
 DTJ  N36  C35  C34  123.80  3.000
 DTJ  C35  N36  C31  118.66  3.000
 DTJ  N39  C37  O38  122.96  3.000
 DTJ  O38  C37  C34  119.52  3.000
 DTJ  N39  C37  C34  117.49  3.000
 DTJ  C44  N39  C40  112.34  3.000
 DTJ  C44  N39  C37  125.43  3.000
 DTJ  C40  N39  C37  120.73  3.000
 DTJ  H30  C40  H29  107.98  3.000
 DTJ  H30  C40  C41  109.78  3.000
 DTJ  H29  C40  C41  110.44  3.000
 DTJ  H30  C40  N39  108.27  3.000
 DTJ  H29  C40  N39  110.06  3.000
 DTJ  C41  C40  N39  110.24  3.000
 DTJ  H32  C41  H31  108.10  3.000
 DTJ  H32  C41  O42  107.47  3.000
 DTJ  H31  C41  O42  110.59  3.000
 DTJ  H32  C41  C40  110.00  3.000
 DTJ  H31  C41  C40  109.52  3.000
 DTJ  O42  C41  C40  111.09  3.000
 DTJ  C43  O42  C41  111.25  3.000
 DTJ  H34  C43  H33  108.04  3.000
 DTJ  H34  C43  C44  109.60  3.000
 DTJ  H33  C43  C44  108.90  3.000
 DTJ  H34  C43  O42  107.56  3.000
 DTJ  H33  C43  O42  110.57  3.000
 DTJ  C44  C43  O42  112.08  3.000
 DTJ  H36  C44  H35  107.84  3.000
 DTJ  H36  C44  C43  108.48  3.000
 DTJ  H35  C44  C43  110.45  3.000
 DTJ  H36  C44  N39  111.18  3.000
 DTJ  H35  C44  N39  109.39  3.000
 DTJ  C43  C44  N39  109.49  3.000
 DTJ  N13  C11  O12  123.19  3.000
 DTJ  O12  C11  C8   121.45  3.000
 DTJ  N13  C11  C8   115.36  3.000
 DTJ  H10  C3   H9   107.59  3.000
 DTJ  H10  C3   H8   107.93  3.000
 DTJ  H9   C3   H8   107.78  3.000
 DTJ  H10  C3   C2   112.13  3.000
 DTJ  H9   C3   C2   110.11  3.000
 DTJ  H8   C3   C2   111.14  3.000
 DTJ  H13  C1   H12  107.75  3.000
 DTJ  H13  C1   H11  107.91  3.000
 DTJ  H12  C1   H11  107.53  3.000
 DTJ  H13  C1   C2   111.14  3.000
 DTJ  H12  C1   C2   110.24  3.000
 DTJ  H11  C1   C2   112.10  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
 DTJ  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 DTJ  CONST_02  C17  C18  C19  C14    0.00   0.0  0
 DTJ  CONST_03  C8   C9   C10  C5     0.00   0.0  0
 DTJ  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 DTJ  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 DTJ  CONST_06  C9   C10  C5   C6     0.00   0.0  0
 DTJ  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 DTJ  CONST_08  C10  C5   C6   C7     0.00   0.0  0
 DTJ  CONST_09  C18  C17  C16  C15    0.00   0.0  0
 DTJ  CONST_10  C18  C19  C14  C15    0.00   0.0  0
 DTJ  CONST_11  C19  C18  C17  C16    0.00   0.0  0
 DTJ  CONST_12  C19  C14  C15  C16    0.00   0.0  0
 DTJ  CONST_13  C34  C35  N36  C31    0.00   0.0  0
 DTJ  CONST_14  C34  C33  C32  C31    0.00   0.0  0
 DTJ  CONST_15  C35  C34  C33  C32    0.00   0.0  0
 DTJ  CONST_16  C35  N36  C31  C32    0.00   0.0  0
 DTJ  CONST_17  N36  C35  C34  C33    0.00   0.0  0
 DTJ  CONST_18  N36  C31  C32  C33    0.00   0.0  0
 DTJ  CONST_19  C22  C18  C19  C14  180.00   0.0  0
 DTJ  CONST_20  C22  C18  C17  C16  180.00   0.0  0
 DTJ  CONST_21  N28  N27  C25  C24    0.00   0.0  0
 DTJ  CONST_22  C11  C8   C7   C6   180.00   0.0  0
 DTJ  CONST_23  C10  C9   C8   C11  180.00   0.0  0
 DTJ  CONST_24  C2   C5   C6   C7   180.00   0.0  0
 DTJ  CONST_25  C2   C5   C10  C9   180.00   0.0  0
 DTJ  CONST_26  C16  C15  C14  N13  180.00   0.0  0
 DTJ  CONST_27  C18  C19  C14  N13  180.00   0.0  0
 DTJ  CONST_28  C20  C19  C14  C15  180.00   0.0  0
 DTJ  CONST_29  C20  C19  C18  C17  180.00   0.0  0
 DTJ  CONST_30  C22  C18  C19  C20    0.00   0.0  0
 DTJ  CONST_31  C35  N36  C31  N30  180.00   0.0  0
 DTJ  CONST_32  C33  C32  C31  N30  180.00   0.0  0
 DTJ  CONST_33  C37  C34  C33  C32  180.00   0.0  0
 DTJ  CONST_34  C37  C34  C35  N36  180.00   0.0  0
 DTJ  CONST_35  C40  N39  C37  C34  180.00   0.0  0
 DTJ  CONST_38  N36  C31  N30  C24  180.00   0.0  0
 DTJ  CONST_39  C32  C31  N30  C24    0.00   0.0  0
 DTJ  CONST_41  C29  N27  C25  C24  180.00   0.0  0
 DTJ  CONST_42  N28  N27  C25  O26  180.00   0.0  0
 DTJ  CONST_43  H16  C16  C15  C14  180.00   0.0  0
 DTJ  CONST_44  H6   C9   C10  C5   180.00   0.0  0
 DTJ  CONST_45  H5   C7   C6   C5   180.00   0.0  0
 DTJ  CONST_46  H7   C10  C5   C6   180.00   0.0  0
 DTJ  CONST_47  H4   C6   C7   C8   180.00   0.0  0
 DTJ  CONST_48  H17  C17  C16  C15  180.00   0.0  0
 DTJ  CONST_49  H15  C15  C16  C17  180.00   0.0  0
 DTJ  CONST_50  H28  C35  N36  C31  180.00   0.0  0
 DTJ  CONST_51  H27  C33  C32  C31  180.00   0.0  0
 DTJ  CONST_52  H26  C32  C33  C34  180.00   0.0  0
 DTJ  CONST_53  C8   C11  N13  C14  180.00   0.0  0
 DTJ  CONST_54  C40  N39  C37  O38    0.00   0.0  0
 DTJ  CONST_58  C29  N27  C25  O26    0.00   0.0  0
 DTJ  CONST_61  O12  C11  N13  C14    0.00   0.0  0
 DTJ  Var_01    C23  C22  C18  C17  128.72  30.0  2
 DTJ  Var_02    O42  C41  C40  N39  -55.73  30.0  1
 DTJ  Var_03    O42  C43  C44  N39   55.04  30.0  1
 DTJ  Var_04    C43  C44  N39  C40  -53.06  30.0  1
 DTJ  Var_05    C44  C43  O42  C41  -58.55  30.0  1
 DTJ  Var_06    C44  N39  C40  C41   53.91  30.0  1
 DTJ  Var_07    N39  C37  C34  C33   49.35  30.0  2
 DTJ  Var_08    C10  C5   C2   C4    -1.02  30.0  2
 DTJ  Var_09    O21  C20  C19  C14  -70.85  30.0  2
 DTJ  Var_10    N13  C11  C8   C7   -22.64  30.0  2
 DTJ  Var_11    H22  C29  N27  C25   57.35  30.0  3
 DTJ  Var_12    H8   C3   C2   C5    59.53  30.0  3
 DTJ  Var_13    H11  C1   C2   C5    59.75  30.0  3
 DTJ  Var_14    H1   C4   C2   C5    61.26  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
 DTJ  plan-1  C5   0.020
 DTJ  plan-1  C6   0.020
 DTJ  plan-1  C7   0.020
 DTJ  plan-1  C8   0.020
 DTJ  plan-1  C9   0.020
 DTJ  plan-1  C10  0.020
 DTJ  plan-1  C2   0.020
 DTJ  plan-1  H4   0.020
 DTJ  plan-1  H5   0.020
 DTJ  plan-1  H6   0.020
 DTJ  plan-1  H7   0.020
 DTJ  plan-1  C11  0.020
 DTJ  plan-2  C14  0.020
 DTJ  plan-2  N13  0.020
 DTJ  plan-2  C15  0.020
 DTJ  plan-2  C16  0.020
 DTJ  plan-2  C17  0.020
 DTJ  plan-2  C18  0.020
 DTJ  plan-2  C19  0.020
 DTJ  plan-2  C20  0.020
 DTJ  plan-2  C22  0.020
 DTJ  plan-2  H15  0.020
 DTJ  plan-2  H16  0.020
 DTJ  plan-2  H17  0.020
 DTJ  plan-3  C18  0.020
 DTJ  plan-3  C22  0.020
 DTJ  plan-3  C23  0.020
 DTJ  plan-3  C24  0.020
 DTJ  plan-3  C25  0.020
 DTJ  plan-3  O26  0.020
 DTJ  plan-3  N27  0.020
 DTJ  plan-3  N28  0.020
 DTJ  plan-3  C29  0.020
 DTJ  plan-3  N30  0.020
 DTJ  plan-3  H21  0.020
 DTJ  plan-4  N30  0.020
 DTJ  plan-4  C31  0.020
 DTJ  plan-4  C32  0.020
 DTJ  plan-4  C33  0.020
 DTJ  plan-4  C34  0.020
 DTJ  plan-4  C35  0.020
 DTJ  plan-4  N36  0.020
 DTJ  plan-4  C37  0.020
 DTJ  plan-4  H26  0.020
 DTJ  plan-4  H27  0.020
 DTJ  plan-4  H28  0.020
 DTJ  plan-5  C34  0.020
 DTJ  plan-5  C37  0.020
 DTJ  plan-5  O38  0.020
 DTJ  plan-5  N39  0.020
 DTJ  plan-5  C40  0.020
 DTJ  plan-5  C44  0.020
 DTJ  plan-6  C14  0.020
 DTJ  plan-6  C8   0.020
 DTJ  plan-6  O12  0.020
 DTJ  plan-6  N13  0.020
 DTJ  plan-6  H14  0.020
 DTJ  plan-6  C11  0.020
 DTJ  plan-7  C24  0.020
 DTJ  plan-7  N30  0.020
 DTJ  plan-7  C31  0.020
 DTJ  plan-7  H25  0.020

