# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 14:08:47 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34
#
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
 YY3  YY3  N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide  ligand  70  37  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YY3
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
 YY3  C13  C  CH3   0  -0.528  -7.1084  -0.4157   2.8349
 YY3  N2   N  NT    0  -0.410  -7.6038  -1.0271   1.6189
 YY3  C12  C  CH3   0  -0.518  -9.0415  -0.8833   1.5292
 YY3  C11  C  CH2   0  -0.274  -6.9506  -0.5167   0.4288
 YY3  C10  C  CH2   0  -0.288  -5.5017  -0.9779   0.3259
 YY3  N1   N  NT    0  -0.512  -4.8421  -0.4577  -0.8683
 YY3  C28  C  CH3   0  -0.536  -5.3101  -1.0489  -2.1115
 YY3  C3   C  CR16  0  -0.401  -2.6685  -1.6185  -0.7844
 YY3  C4   C  CR6   0   0.312  -1.2948  -1.5836  -0.6387
 YY3  O1   O  O2    0  -0.488  -0.4930  -2.6711  -0.6621
 YY3  C14  C  CH3   0  -0.433  -1.0858  -3.9443  -0.8174
 YY3  C2   C  CR6   0   0.196  -3.4242  -0.4505  -0.7423
 YY3  C1   C  CR6   0   0.337  -2.7829   0.7737  -0.5478
 YY3  N    N  NH1   0  -0.751  -3.6150   1.8928  -0.5248
 YY3  C7   C  C     0   0.532  -3.3324   3.1886  -0.2643
 YY3  O    O  O     0  -0.475  -2.2200   3.6139   0.0094
 YY3  C8   C  C1    0  -0.338  -4.5299   4.0661  -0.3436
 YY3  C9   C  C2    0  -0.472  -4.4549   5.3708  -0.1079
 YY3  C6   C  CR16  0  -0.441  -1.3947   0.8207  -0.4006
 YY3  C5   C  CR6   0   0.298  -0.6421  -0.3470  -0.4455
 YY3  N3   N  NH1   0  -0.771   0.7378  -0.4056  -0.2992
 YY3  C15  C  CR6   0   0.599   1.6813   0.5750  -0.2239
 YY3  N5   N  N     0  -0.513   2.9276   0.1093  -0.0985
 YY3  N4   N  N     0  -0.477   1.3267   1.8514  -0.2807
 YY3  C16  C  CR16  0   0.001   2.3262   2.7288  -0.2079
 YY3  C17  C  CR16  0  -0.417   3.6453   2.3679  -0.0823
 YY3  C18  C  CR6   0   0.247   3.9185   0.9901  -0.0280
 YY3  C19  C  CR5   0  -0.049   5.2643   0.4747   0.1039
 YY3  C26  C  CR56  0   0.064   5.6924  -0.8959   0.2005
 YY3  C25  C  CR16  0  -0.379   5.0472  -2.1381   0.2088
 YY3  C24  C  CR16  0  -0.258   5.8090  -3.2861   0.3218
 YY3  C23  C  CR16  0  -0.279   7.2063  -3.2293   0.4288
 YY3  C22  C  CR16  0  -0.308   7.8713  -2.0178   0.4240
 YY3  C21  C  CR56  0   0.364   7.0980  -0.8659   0.3095
 YY3  N6   N  NR5   0  -0.519   7.5008   0.4462   0.2795
 YY3  C27  C  CH3   0  -0.530   8.8706   0.8933   0.3617
 YY3  C20  C  CR15  0  -0.054   6.4122   1.2356   0.1591
 YY3  H1   H  HCH3  0   0.192  -7.2632   0.6748   2.8626
 YY3  H2   H  HCH3  0   0.236  -7.6186  -0.8457   3.6975
 YY3  H3   H  HCH3  0   0.236  -6.0430  -0.6026   2.9671
 YY3  H5   H  HCH3  0   0.191  -9.3726   0.1654   1.4675
 YY3  H6   H  HCH3  0   0.233  -9.4187  -1.4034   0.6474
 YY3  H7   H  HCH3  0   0.232  -9.5161  -1.3269   2.4059
 YY3  H8   H  HCH2  0   0.235  -7.5089  -0.8845  -0.4350
 YY3  H9   H  HCH2  0   0.188  -6.9829   0.5863   0.3766
 YY3  H10  H  HCH2  0   0.245  -4.9395  -0.6141   1.1870
 YY3  H11  H  HCH2  0   0.212  -5.4666  -2.0773   0.3656
 YY3  H12  H  HCH3  0   0.244  -6.3720  -0.8492  -2.2493
 YY3  H13  H  HCH3  0   0.247  -4.7818  -0.6002  -2.9513
 YY3  H14  H  HCH3  0   0.208  -5.1670  -2.1364  -2.1588
 YY3  H15  H  HCR6  0   0.280  -3.1806  -2.5607  -0.9336
 YY3  H16  H  HCH3  0   0.230  -1.7907  -4.1640  -0.0115
 YY3  H17  H  HCH3  0   0.230  -1.6045  -4.0344  -1.7752
 YY3  H18  H  HCH3  0   0.264  -0.2765  -4.6688  -0.7854
 YY3  H19  H  HNH1  0   0.403  -4.5774   1.6370  -0.7184
 YY3  H20  H  H     0   0.268  -5.4806   3.6145  -0.6054
 YY3  H22  H  H     0   0.259  -3.5208   5.8509   0.1537
 YY3  H23  H  H     0   0.262  -5.3311   6.0009  -0.1695
 YY3  H25  H  HCR6  0   0.323  -0.8907   1.7591  -0.2560
 YY3  H26  H  HNH1  0   0.406   1.1302  -1.3342  -0.2675
 YY3  H27  H  HCR6  0   0.268   2.0466   3.7756  -0.2536
 YY3  H28  H  HCR6  0   0.265   4.4211   3.1168  -0.0276
 YY3  H29  H  HCR6  0   0.253   3.9718  -2.1957   0.1290
 YY3  H30  H  HCR6  0   0.249   5.3182  -4.2510   0.3286
 YY3  H31  H  HCR6  0   0.254   7.7732  -4.1467   0.5180
 YY3  H32  H  HCR6  0   0.269   8.9496  -1.9727   0.5061
 YY3  H33  H  HCH3  0   0.260   9.4594   0.4804  -0.4566
 YY3  H34  H  HCH3  0   0.269   8.8974   1.9773   0.2954
 YY3  H35  H  HCH3  0   0.259   9.3194   0.5904   1.3072
 YY3  H36  H  HCR5  0   0.302   6.5260   2.3080   0.1166

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
 YY3  C13  N2   single    1.448  0.020  1.448
 YY3  N2   C11  single    1.450  0.020  1.450
 YY3  N2   C12  single    1.448  0.020  1.448
 YY3  C10  C11  single    1.524  0.020  1.524
 YY3  C10  N1   single    1.460  0.020  1.460
 YY3  C28  N1   single    1.454  0.020  1.454
 YY3  N1   C2   single    1.424  0.020  1.424
 YY3  C14  O1   single    1.413  0.020  1.413
 YY3  C3   C2   aromatic  1.392  0.020  1.392
 YY3  C3   C4   aromatic  1.382  0.020  1.382
 YY3  C2   C1   aromatic  1.396  0.020  1.396
 YY3  O1   C4   single    1.351  0.020  1.351
 YY3  C4   C5   aromatic  1.412  0.020  1.412
 YY3  C1   N    single    1.395  0.020  1.395
 YY3  C1   C6   aromatic  1.397  0.020  1.397
 YY3  N    C7   single    1.352  0.020  1.352
 YY3  C7   C8   single    1.487  0.020  1.487
 YY3  C7   O    double    1.222  0.020  1.222
 YY3  C5   C6   aromatic  1.390  0.020  1.390
 YY3  C5   N3   single    1.389  0.020  1.389
 YY3  C8   C9   double    1.328  0.020  1.328
 YY3  N3   C15  single    1.363  0.020  1.363
 YY3  C15  N5   aromatic  1.336  0.020  1.336
 YY3  C15  N4   aromatic  1.326  0.020  1.326
 YY3  C24  C25  aromatic  1.382  0.020  1.382
 YY3  C24  C23  aromatic  1.403  0.020  1.403
 YY3  N5   C18  aromatic  1.328  0.020  1.328
 YY3  N4   C16  aromatic  1.332  0.020  1.332
 YY3  C25  C26  aromatic  1.400  0.020  1.400
 YY3  C23  C22  aromatic  1.382  0.020  1.382
 YY3  C18  C19  single    1.447  0.020  1.447
 YY3  C18  C17  aromatic  1.406  0.020  1.406
 YY3  C26  C19  aromatic  1.439  0.020  1.439
 YY3  C26  C21  aromatic  1.410  0.020  1.410
 YY3  C16  C17  aromatic  1.373  0.020  1.373
 YY3  C19  C20  aromatic  1.378  0.020  1.378
 YY3  C22  C21  aromatic  1.392  0.020  1.392
 YY3  C21  N6   aromatic  1.373  0.020  1.373
 YY3  C20  N6   aromatic  1.350  0.020  1.350
 YY3  N6   C27  single    1.443  0.020  1.443
 YY3  C13  H1   single    0.970  0.020  1.090
 YY3  C13  H2   single    0.970  0.020  1.090
 YY3  C13  H3   single    0.970  0.020  1.090
 YY3  C12  H5   single    0.970  0.020  1.090
 YY3  C12  H6   single    0.970  0.020  1.090
 YY3  C12  H7   single    0.970  0.020  1.090
 YY3  C11  H8   single    0.970  0.020  1.090
 YY3  C11  H9   single    0.970  0.020  1.090
 YY3  C10  H10  single    0.970  0.020  1.090
 YY3  C10  H11  single    0.970  0.020  1.090
 YY3  C28  H12  single    0.970  0.020  1.090
 YY3  C28  H13  single    0.970  0.020  1.090
 YY3  C28  H14  single    0.970  0.020  1.090
 YY3  C3   H15  single    0.930  0.020  1.080
 YY3  C14  H16  single    0.970  0.020  1.090
 YY3  C14  H17  single    0.970  0.020  1.090
 YY3  C14  H18  single    0.970  0.020  1.090
 YY3  N    H19  single    0.860  0.020  1.020
 YY3  C8   H20  single    0.930  0.020  1.080
 YY3  C9   H22  single    0.930  0.020  1.080
 YY3  C9   H23  single    0.930  0.020  1.080
 YY3  C6   H25  single    0.930  0.020  1.080
 YY3  N3   H26  single    0.860  0.020  1.020
 YY3  C16  H27  single    0.930  0.020  1.080
 YY3  C17  H28  single    0.930  0.020  1.080
 YY3  C25  H29  single    0.930  0.020  1.080
 YY3  C24  H30  single    0.930  0.020  1.080
 YY3  C23  H31  single    0.930  0.020  1.080
 YY3  C22  H32  single    0.930  0.020  1.080
 YY3  C27  H33  single    0.970  0.020  1.090
 YY3  C27  H34  single    0.970  0.020  1.090
 YY3  C27  H35  single    0.970  0.020  1.090
 YY3  C20  H36  single    0.930  0.020  1.080

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
 YY3  H3   C13  H2   107.09  3.000
 YY3  H3   C13  H1   107.71  3.000
 YY3  H2   C13  H1   107.74  3.000
 YY3  H3   C13  N2   111.33  3.000
 YY3  H2   C13  N2   109.73  3.000
 YY3  H1   C13  N2   113.00  3.000
 YY3  C11  N2   C12  111.19  3.000
 YY3  C12  N2   C13  110.47  3.000
 YY3  C11  N2   C13  112.72  3.000
 YY3  H7   C12  H6   107.77  3.000
 YY3  H7   C12  H5   107.54  3.000
 YY3  H6   C12  H5   107.74  3.000
 YY3  H7   C12  N2   109.98  3.000
 YY3  H6   C12  N2   110.25  3.000
 YY3  H5   C12  N2   113.36  3.000
 YY3  H9   C11  H8   106.49  3.000
 YY3  H9   C11  C10  109.07  3.000
 YY3  H8   C11  C10  109.30  3.000
 YY3  H9   C11  N2   112.15  3.000
 YY3  H8   C11  N2   107.47  3.000
 YY3  C10  C11  N2   112.15  3.000
 YY3  H11  C10  H10  106.75  3.000
 YY3  H11  C10  N1   111.78  3.000
 YY3  H10  C10  N1   107.09  3.000
 YY3  H11  C10  C11  109.28  3.000
 YY3  H10  C10  C11  109.62  3.000
 YY3  N1   C10  C11  112.14  3.000
 YY3  C2   N1   C28  113.48  3.000
 YY3  C2   N1   C10  112.30  3.000
 YY3  C28  N1   C10  114.14  3.000
 YY3  H14  C28  H13  108.16  3.000
 YY3  H14  C28  H12  107.65  3.000
 YY3  H13  C28  H12  107.45  3.000
 YY3  H14  C28  N1   113.43  3.000
 YY3  H13  C28  N1   109.61  3.000
 YY3  H12  C28  N1   110.33  3.000
 YY3  H15  C3   C2   118.54  3.000
 YY3  H15  C3   C4   120.44  3.000
 YY3  C2   C3   C4   121.02  3.000
 YY3  C5   C4   O1   115.66  3.000
 YY3  C5   C4   C3   119.75  3.000
 YY3  O1   C4   C3   124.59  3.000
 YY3  C14  O1   C4   118.56  3.000
 YY3  H18  C14  H17  108.92  3.000
 YY3  H18  C14  H16  108.94  3.000
 YY3  H17  C14  H16  108.88  3.000
 YY3  H18  C14  O1   106.56  3.000
 YY3  H17  C14  O1   111.70  3.000
 YY3  H16  C14  O1   111.76  3.000
 YY3  C1   C2   C3   119.40  3.000
 YY3  C1   C2   N1   118.33  3.000
 YY3  C3   C2   N1   122.27  3.000
 YY3  C6   C1   N    124.35  3.000
 YY3  C6   C1   C2   120.06  3.000
 YY3  N    C1   C2   115.59  3.000
 YY3  H19  N    C7   118.48  3.000
 YY3  H19  N    C1   111.13  3.000
 YY3  C7   N    C1   130.37  3.000
 YY3  C8   C7   O    122.67  3.000
 YY3  O    C7   N    124.55  3.000
 YY3  C8   C7   N    112.78  3.000
 YY3  H20  C8   C9   120.10  3.000
 YY3  H20  C8   C7   118.24  3.000
 YY3  C9   C8   C7   121.66  3.000
 YY3  H23  C9   H22  117.05  3.000
 YY3  H23  C9   C8   121.11  3.000
 YY3  H22  C9   C8   121.84  3.000
 YY3  H25  C6   C5   118.94  3.000
 YY3  H25  C6   C1   120.63  3.000
 YY3  C5   C6   C1   120.43  3.000
 YY3  N3   C5   C6   124.75  3.000
 YY3  N3   C5   C4   115.90  3.000
 YY3  C6   C5   C4   119.34  3.000
 YY3  H26  N3   C15  113.04  3.000
 YY3  H26  N3   C5   115.38  3.000
 YY3  C15  N3   C5   131.55  3.000
 YY3  N4   C15  N5   126.08  3.000
 YY3  N4   C15  N3   120.34  3.000
 YY3  N5   C15  N3   113.58  3.000
 YY3  C18  N5   C15  118.02  3.000
 YY3  C16  N4   C15  115.53  3.000
 YY3  H27  C16  C17  120.34  3.000
 YY3  H27  C16  N4   116.11  3.000
 YY3  C17  C16  N4   123.55  3.000
 YY3  H28  C17  C18  122.57  3.000
 YY3  H28  C17  C16  120.83  3.000
 YY3  C18  C17  C16  116.60  3.000
 YY3  C19  C18  C17  122.23  3.000
 YY3  C17  C18  N5   120.21  3.000
 YY3  C19  C18  N5   117.56  3.000
 YY3  C20  C19  C26  105.98  3.000
 YY3  C20  C19  C18  125.56  3.000
 YY3  C26  C19  C18  128.46  3.000
 YY3  C21  C26  C25  118.55  3.000
 YY3  C21  C26  C19  106.34  3.000
 YY3  C25  C26  C19  135.11  3.000
 YY3  H29  C25  C24  120.70  3.000
 YY3  H29  C25  C26  120.39  3.000
 YY3  C24  C25  C26  118.91  3.000
 YY3  H30  C24  C23  119.16  3.000
 YY3  H30  C24  C25  119.40  3.000
 YY3  C23  C24  C25  121.44  3.000
 YY3  H31  C23  C22  119.43  3.000
 YY3  H31  C23  C24  119.60  3.000
 YY3  C22  C23  C24  120.98  3.000
 YY3  H32  C22  C21  121.67  3.000
 YY3  H32  C22  C23  121.05  3.000
 YY3  C21  C22  C23  117.28  3.000
 YY3  N6   C21  C22  129.03  3.000
 YY3  N6   C21  C26  108.13  3.000
 YY3  C22  C21  C26  122.85  3.000
 YY3  C20  N6   C27  126.10  3.000
 YY3  C27  N6   C21  124.98  3.000
 YY3  C20  N6   C21  108.91  3.000
 YY3  H35  C27  H34  108.68  3.000
 YY3  H35  C27  H33  108.90  3.000
 YY3  H34  C27  H33  108.60  3.000
 YY3  H35  C27  N6   110.75  3.000
 YY3  H34  C27  N6   109.21  3.000
 YY3  H33  C27  N6   110.65  3.000
 YY3  H36  C20  N6   119.97  3.000
 YY3  H36  C20  C19  129.40  3.000
 YY3  N6   C20  C19  110.64  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
 YY3  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 YY3  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 YY3  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 YY3  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 YY3  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 YY3  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 YY3  CONST_07  C19  C18  N5   C15   180.00   0.0  0
 YY3  CONST_08  C17  C18  N5   C15     0.00   0.0  0
 YY3  CONST_09  C17  C16  N4   C15     0.00   0.0  0
 YY3  CONST_10  C16  N4   C15  N5      0.00   0.0  0
 YY3  CONST_11  C26  C19  C18  N5      0.00   0.0  0
 YY3  CONST_12  C20  C19  C18  N5    180.00   0.0  0
 YY3  CONST_13  C16  C17  C18  N5      0.00   0.0  0
 YY3  CONST_14  C18  N5   C15  N4      0.00   0.0  0
 YY3  CONST_15  C18  C17  C16  N4      0.00   0.0  0
 YY3  CONST_16  C19  C18  C17  C16   180.00   0.0  0
 YY3  CONST_17  C26  C19  C18  C17   180.00   0.0  0
 YY3  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 YY3  CONST_19  C25  C26  C19  C18     0.00   0.0  0
 YY3  CONST_20  C21  C26  C19  C18   180.00   0.0  0
 YY3  CONST_21  N6   C20  C19  C18   180.00   0.0  0
 YY3  CONST_22  C24  C25  C26  C19   180.00   0.0  0
 YY3  CONST_23  C22  C21  C26  C19   180.00   0.0  0
 YY3  CONST_24  N6   C21  C26  C19     0.00   0.0  0
 YY3  CONST_25  C21  N6   C20  C19     0.00   0.0  0
 YY3  CONST_26  C23  C24  C25  C26     0.00   0.0  0
 YY3  CONST_27  N6   C20  C19  C26     0.00   0.0  0
 YY3  CONST_28  C23  C22  C21  C26     0.00   0.0  0
 YY3  CONST_29  C20  N6   C21  C26     0.00   0.0  0
 YY3  CONST_30  C22  C23  C24  C25     0.00   0.0  0
 YY3  CONST_31  C20  C19  C26  C25   180.00   0.0  0
 YY3  CONST_32  C22  C21  C26  C25     0.00   0.0  0
 YY3  CONST_33  N6   C21  C26  C25   180.00   0.0  0
 YY3  CONST_34  C21  C26  C25  C24     0.00   0.0  0
 YY3  CONST_35  C21  C22  C23  C24     0.00   0.0  0
 YY3  CONST_36  N6   C21  C22  C23   180.00   0.0  0
 YY3  CONST_37  C20  N6   C21  C22   180.00   0.0  0
 YY3  CONST_38  C20  C19  C26  C21     0.00   0.0  0
 YY3  CONST_39  C4   C3   C2   N1    180.00   0.0  0
 YY3  CONST_40  C6   C1   C2   N1    180.00   0.0  0
 YY3  CONST_41  N    C1   C2   C3    180.00   0.0  0
 YY3  CONST_42  N3   C5   C4   C3    180.00   0.0  0
 YY3  CONST_43  C2   C3   C4   O1    180.00   0.0  0
 YY3  CONST_44  C6   C5   C4   O1    180.00   0.0  0
 YY3  CONST_45  N3   C5   C6   C1    180.00   0.0  0
 YY3  CONST_46  C5   C6   C1   N     180.00   0.0  0
 YY3  CONST_47  C18  N5   C15  N3    180.00   0.0  0
 YY3  CONST_48  C16  N4   C15  N3    180.00   0.0  0
 YY3  CONST_49  C27  N6   C20  C19   180.00   0.0  0
 YY3  CONST_50  C27  N6   C21  C26   180.00   0.0  0
 YY3  CONST_51  C27  N6   C21  C22     0.00   0.0  0
 YY3  CONST_52  H25  C6   C5   C4    180.00   0.0  0
 YY3  CONST_53  H15  C3   C2   C1    180.00   0.0  0
 YY3  CONST_54  H27  C16  N4   C15   180.00   0.0  0
 YY3  CONST_55  H28  C17  C18  N5    180.00   0.0  0
 YY3  CONST_56  H36  C20  C19  C18     0.00   0.0  0
 YY3  CONST_57  H29  C25  C26  C19     0.00   0.0  0
 YY3  CONST_58  H30  C24  C25  C26   180.00   0.0  0
 YY3  CONST_59  H32  C22  C21  C26   180.00   0.0  0
 YY3  CONST_60  H31  C23  C24  C25   180.00   0.0  0
 YY3  CONST_65  C7   N    C1   C2    180.00   0.0  0
 YY3  CONST_66  C6   C1   N    C7      0.00   0.0  0
 YY3  CONST_67  H19  N    C1   C2      0.00   0.0  0
 YY3  CONST_68  C8   C7   N    C1    180.00   0.0  0
 YY3  CONST_69  O    C7   N    C1      0.00   0.0  0
 YY3  Var_01    C15  N3   C5   C4    173.05  30.0  2
 YY3  Var_02    N5   C15  N3   C5   -179.23  30.0  2
 YY3  Var_03    C5   C4   O1   C14   178.39  30.0  2
 YY3  Var_04    H33  C27  N6   C21    59.47  30.0  2
 YY3  Var_05    C2   N1   C10  C11   158.33  30.0  3
 YY3  Var_06    H16  C14  O1   C4    -59.76  30.0  3
 YY3  Var_07    H12  C28  N1   C2   -168.52  30.0  3
 YY3  Var_08    C10  C11  N2   C13    70.41  30.0  3
 YY3  Var_09    N1   C10  C11  N2   -179.67  30.0  1
 YY3  Var_10    C9   C8   C7   N     179.41  30.0  2
 YY3  Var_11    H22  C9   C8   C7     -0.12   0.0  2
 YY3  Var_12    H5   C12  N2   C13    62.97  30.0  3
 YY3  Var_13    H1   C13  N2   C12   -64.37  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
 YY3  plan-1  N1   0.020
 YY3  plan-1  C3   0.020
 YY3  plan-1  C4   0.020
 YY3  plan-1  O1   0.020
 YY3  plan-1  C2   0.020
 YY3  plan-1  C1   0.020
 YY3  plan-1  N    0.020
 YY3  plan-1  C6   0.020
 YY3  plan-1  C5   0.020
 YY3  plan-1  N3   0.020
 YY3  plan-1  H15  0.020
 YY3  plan-1  H25  0.020
 YY3  plan-2  N3   0.020
 YY3  plan-2  C15  0.020
 YY3  plan-2  N5   0.020
 YY3  plan-2  N4   0.020
 YY3  plan-2  C16  0.020
 YY3  plan-2  C17  0.020
 YY3  plan-2  C18  0.020
 YY3  plan-2  C19  0.020
 YY3  plan-2  H27  0.020
 YY3  plan-2  H28  0.020
 YY3  plan-3  C18  0.020
 YY3  plan-3  C19  0.020
 YY3  plan-3  C26  0.020
 YY3  plan-3  C25  0.020
 YY3  plan-3  C24  0.020
 YY3  plan-3  C23  0.020
 YY3  plan-3  C22  0.020
 YY3  plan-3  C21  0.020
 YY3  plan-3  N6   0.020
 YY3  plan-3  C27  0.020
 YY3  plan-3  C20  0.020
 YY3  plan-3  H29  0.020
 YY3  plan-3  H30  0.020
 YY3  plan-3  H31  0.020
 YY3  plan-3  H32  0.020
 YY3  plan-3  H36  0.020
 YY3  plan-4  C1   0.020
 YY3  plan-4  N    0.020
 YY3  plan-4  C7   0.020
 YY3  plan-4  O    0.020
 YY3  plan-4  C8   0.020
 YY3  plan-4  H19  0.020
 YY3  plan-5  C10  0.020
 YY3  plan-5  N1   0.020
 YY3  plan-5  C28  0.020
 YY3  plan-5  C2   0.020
 YY3  plan-6  C7   0.020
 YY3  plan-6  C8   0.020
 YY3  plan-6  C9   0.020
 YY3  plan-6  H20  0.020
 YY3  plan-6  H22  0.020
 YY3  plan-6  H23  0.020

