# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 00:43:55 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
#
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
 YD7  YD7  "~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide"
  ligand  68  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YD7
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
 YD7  N1   N  NH1   0  -0.703  12.6285   9.8418  50.9191
 YD7  N3   N  N     0  -0.498  15.7422   6.2554  56.5807
 YD7  C4   C  CH1   0   0.025  14.2140  12.9370  46.0376
 YD7  C5   C  CH3   0  -0.670  15.5302  13.0414  45.2812
 YD7  C6   C  CH3   0  -0.668  13.0838  13.6301  45.3015
 YD7  C7   C  C     0  -0.255  13.9332   9.5010  47.4850
 YD7  C8   C  CH1   0  -0.088  12.0958   9.1807  52.0850
 YD7  C10  C  CH2   0  -0.438  10.1940   9.5743  53.7688
 YD7  C13  C  CR6   0   0.146  12.7869   7.6044  53.9367
 YD7  C15  C  CR16  0  -0.293  14.5126   8.7289  52.6983
 YD7  C17  C  CR6   0   0.070  15.1304   7.2558  54.4988
 YD7  C20  C  CR5   0   0.066  15.0151   5.4907  59.2226
 YD7  C21  C  CR15  0   0.022  13.8490   6.0690  58.7595
 YD7  C24  C  CR16  0  -0.023  18.2945   5.7894  55.8598
 YD7  C26  C  CR16  0  -0.365  13.7744   7.0105  54.7102
 YD7  C1   C  C     0   0.705  12.9329   9.1596  49.7813
 YD7  C11  C  CH2   0  -0.424  10.6165   8.5575  54.8227
 YD7  C12  C  CH2   0  -0.539  11.3429   7.3323  54.2589
 YD7  C14  C  CR6   0   0.078  13.1610   8.4835  52.9115
 YD7  C16  C  CR16  0  -0.315  15.4895   8.1266  53.4755
 YD7  C18  C  CR6   0   0.306  16.1415   6.6200  55.3639
 YD7  C19  C  CR6   0   0.578  16.6365   5.6841  57.3788
 YD7  C2   C  C     0  -0.285  13.9247  11.2808  48.6974
 YD7  C23  C  CR15  0  -0.114  14.6998   5.0712  60.5288
 YD7  C25  C  CR16  0  -0.405  17.4492   6.3976  54.9443
 YD7  C3   C  C     0  -0.031  14.4549  10.9371  47.2797
 YD7  C9   C  CH2   0  -0.453  11.3104  10.1937  52.9347
 YD7  N2   N  N     0  -0.504  13.4936   9.8992  48.8042
 YD7  N4   N  NH1   0  -0.756  16.2540   5.3174  58.6242
 YD7  N5   N  NR5   0  -0.269  12.9528   5.9626  59.7660
 YD7  N6   N  N     0  -0.269  13.4496   5.3686  60.8357
 YD7  N7   N  N     0  -0.461  17.9151   5.4294  57.0714
 YD7  O1   O  O     0  -0.538  12.7019   7.9623  49.6337
 YD7  O2   O  O2    0  -0.487  13.8281  11.5784  46.2183
 YD7  H1   H  HNH1  0   0.403  12.9121  10.8042  51.0172
 YD7  H2   H  HCH1  0   0.211  14.3330  13.4162  47.0200
 YD7  H3   H  HCH3  0   0.235  16.3456  12.5346  45.7994
 YD7  H4   H  HCH3  0   0.223  15.4388  12.6090  44.2832
 YD7  H5   H  HCH3  0   0.230  15.8169  14.0875  45.1701
 YD7  H6   H  HCH3  0   0.227  13.3252  14.6813  45.1450
 YD7  H7   H  HCH3  0   0.224  12.9168  13.1763  44.3227
 YD7  H8   H  HCH3  0   0.234  12.1532  13.5796  45.8675
 YD7  H9   H  H     0   0.239  13.1258   9.2204  46.8037
 YD7  H10  H  H     0   0.242  14.6962   8.7201  47.4733
 YD7  H11  H  HCH1  0   0.252  11.3918   8.4235  51.7264
 YD7  H12  H  HCH2  0   0.236   9.6481  10.3829  54.2608
 YD7  H13  H  HCH2  0   0.219   9.4795   9.0970  53.0899
 YD7  H14  H  HCR6  0   0.244  14.8192   9.4122  51.9174
 YD7  H15  H  HCR5  0   0.298  13.5990   6.5332  57.8238
 YD7  H16  H  HCH3  0   0.258  10.9079   5.6477  60.0300
 YD7  H17  H  HCH3  0   0.256  11.4768   7.2693  60.4700
 YD7  H18  H  HCH3  0   0.257  11.3495   6.8047  58.7675
 YD7  H19  H  HCR6  0   0.271  19.3257   5.5807  55.5954
 YD7  H20  H  HCR6  0   0.246  13.4802   6.3286  55.4982
 YD7  H21  H  HCH2  0   0.223  11.2469   9.0338  55.5795
 YD7  H22  H  HCH2  0   0.236   9.7175   8.2185  55.3433
 YD7  H23  H  HCH2  0   0.243  10.8074   6.9717  53.3739
 YD7  H24  H  HCH2  0   0.255  11.2970   6.5220  54.9887
 YD7  H25  H  HCR6  0   0.250  16.5291   8.3647  53.2903
 YD7  H26  H  H     0   0.245  14.6853  11.5745  49.4255
 YD7  H27  H  H     0   0.247  13.1098  12.0108  48.7161
 YD7  H28  H  HCR5  0   0.264  15.3420   4.5686  61.2373
 YD7  H29  H  HCR6  0   0.268  17.7998   6.6555  53.9564
 YD7  H30  H  H     0   0.242  15.5464  10.9944  47.2163
 YD7  H31  H  HCH2  0   0.232  12.0023  10.7510  53.5732
 YD7  H32  H  HCH2  0   0.244  10.8543  10.9193  52.2566
 YD7  H33  H  HNH1  0   0.406  16.9730   4.8908  59.1876
 YD7  C22  C  CH3   0  -0.505  11.5948   6.4485  59.7641

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
 YD7  C6   C4   single    1.516  0.020  1.516
 YD7  C4   O2   single    1.424  0.020  1.424
 YD7  C4   C5   single    1.522  0.020  1.522
 YD7  O2   C3   single    1.389  0.020  1.389
 YD7  C3   C7   single    1.542  0.020  1.542
 YD7  C3   C2   single    1.552  0.020  1.552
 YD7  C7   N2   single    1.446  0.020  1.446
 YD7  C2   N2   single    1.451  0.020  1.451
 YD7  N2   C1   single    1.348  0.020  1.348
 YD7  O1   C1   double    1.228  0.020  1.228
 YD7  C1   N1   single    1.361  0.020  1.361
 YD7  N1   C8   single    1.442  0.020  1.442
 YD7  C8   C14  single    1.518  0.020  1.518
 YD7  C8   C9   single    1.538  0.020  1.538
 YD7  C15  C14  aromatic  1.390  0.020  1.390
 YD7  C15  C16  aromatic  1.386  0.020  1.386
 YD7  C14  C13  aromatic  1.401  0.020  1.401
 YD7  C9   C10  single    1.525  0.020  1.525
 YD7  C16  C17  aromatic  1.391  0.020  1.391
 YD7  C10  C11  single    1.524  0.020  1.524
 YD7  C13  C12  single    1.504  0.020  1.504
 YD7  C13  C26  aromatic  1.388  0.020  1.388
 YD7  C12  C11  single    1.532  0.020  1.532
 YD7  C17  C26  aromatic  1.394  0.020  1.394
 YD7  C17  C18  single    1.475  0.020  1.475
 YD7  C25  C18  aromatic  1.391  0.020  1.391
 YD7  C25  C24  aromatic  1.386  0.020  1.386
 YD7  C18  N3   aromatic  1.331  0.020  1.331
 YD7  C24  N7   aromatic  1.320  0.020  1.320
 YD7  N3   C19  aromatic  1.328  0.020  1.328
 YD7  N7   C19  aromatic  1.339  0.020  1.339
 YD7  C19  N4   single    1.353  0.020  1.353
 YD7  N4   C20  single    1.387  0.020  1.387
 YD7  C21  C20  aromatic  1.381  0.020  1.381
 YD7  C21  N5   aromatic  1.352  0.020  1.352
 YD7  C20  C23  aromatic  1.408  0.020  1.408
 YD7  C22  N5   single    1.442  0.020  1.442
 YD7  N5   N6   aromatic  1.321  0.020  1.321
 YD7  C23  N6   aromatic  1.321  0.020  1.321
 YD7  N1   H1   single    0.860  0.020  1.020
 YD7  C4   H2   single    0.970  0.020  1.090
 YD7  C5   H3   single    0.970  0.020  1.090
 YD7  C5   H4   single    0.970  0.020  1.090
 YD7  C5   H5   single    0.970  0.020  1.090
 YD7  C6   H6   single    0.970  0.020  1.090
 YD7  C6   H7   single    0.970  0.020  1.090
 YD7  C6   H8   single    0.970  0.020  1.090
 YD7  C7   H9   single    0.970  0.020  1.090
 YD7  C7   H10  single    0.970  0.020  1.090
 YD7  C8   H11  single    0.970  0.020  1.090
 YD7  C10  H12  single    0.970  0.020  1.090
 YD7  C10  H13  single    0.970  0.020  1.090
 YD7  C15  H14  single    0.930  0.020  1.080
 YD7  C21  H15  single    0.930  0.020  1.080
 YD7  C22  H16  single    0.970  0.020  1.090
 YD7  C22  H17  single    0.970  0.020  1.090
 YD7  C22  H18  single    0.970  0.020  1.090
 YD7  C24  H19  single    0.930  0.020  1.080
 YD7  C26  H20  single    0.930  0.020  1.080
 YD7  C11  H21  single    0.970  0.020  1.090
 YD7  C11  H22  single    0.970  0.020  1.090
 YD7  C12  H23  single    0.970  0.020  1.090
 YD7  C12  H24  single    0.970  0.020  1.090
 YD7  C16  H25  single    0.930  0.020  1.080
 YD7  C2   H26  single    0.970  0.020  1.090
 YD7  C2   H27  single    0.970  0.020  1.090
 YD7  C23  H28  single    0.930  0.020  1.080
 YD7  C25  H29  single    0.930  0.020  1.080
 YD7  C3   H30  single    0.970  0.020  1.090
 YD7  C9   H31  single    0.970  0.020  1.090
 YD7  C9   H32  single    0.970  0.020  1.090
 YD7  N4   H33  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
 YD7  H1   N1   C1   119.80  3.000
 YD7  H1   N1   C8   117.57  3.000
 YD7  C1   N1   C8   121.91  3.000
 YD7  C19  N3   C18  117.72  3.000
 YD7  H2   C4   O2   109.38  3.000
 YD7  H2   C4   C6   108.37  3.000
 YD7  O2   C4   C6   107.20  3.000
 YD7  H2   C4   C5   108.70  3.000
 YD7  O2   C4   C5   111.29  3.000
 YD7  C6   C4   C5   111.84  3.000
 YD7  H5   C5   H4   107.99  3.000
 YD7  H5   C5   H3   107.31  3.000
 YD7  H4   C5   H3   108.23  3.000
 YD7  H5   C5   C4   110.12  3.000
 YD7  H4   C5   C4   110.79  3.000
 YD7  H3   C5   C4   112.24  3.000
 YD7  H8   C6   H7   108.40  3.000
 YD7  H8   C6   H6   107.96  3.000
 YD7  H7   C6   H6   107.83  3.000
 YD7  H8   C6   C4   111.28  3.000
 YD7  H7   C6   C4   111.05  3.000
 YD7  H6   C6   C4   110.21  3.000
 YD7  H10  C7   H9   109.02  3.000
 YD7  H10  C7   N2   114.77  3.000
 YD7  H9   C7   N2   114.50  3.000
 YD7  H10  C7   C3   115.36  3.000
 YD7  H9   C7   C3   113.97  3.000
 YD7  N2   C7   C3    88.16  3.000
 YD7  H11  C8   C9   107.96  3.000
 YD7  H11  C8   C14  108.18  3.000
 YD7  C9   C8   C14  111.11  3.000
 YD7  H11  C8   N1   106.85  3.000
 YD7  C9   C8   N1   109.47  3.000
 YD7  C14  C8   N1   113.05  3.000
 YD7  H13  C10  H12  106.01  3.000
 YD7  H13  C10  C9   108.39  3.000
 YD7  H12  C10  C9   108.15  3.000
 YD7  H13  C10  C11  108.59  3.000
 YD7  H12  C10  C11  108.71  3.000
 YD7  C9   C10  C11  116.50  3.000
 YD7  C14  C13  C12  121.76  3.000
 YD7  C12  C13  C26  119.10  3.000
 YD7  C14  C13  C26  119.09  3.000
 YD7  H14  C15  C16  118.64  3.000
 YD7  H14  C15  C14  119.85  3.000
 YD7  C16  C15  C14  121.51  3.000
 YD7  C18  C17  C16  121.63  3.000
 YD7  C18  C17  C26  120.14  3.000
 YD7  C16  C17  C26  118.22  3.000
 YD7  N4   C20  C23  124.28  3.000
 YD7  C23  C20  C21  104.28  3.000
 YD7  N4   C20  C21  131.44  3.000
 YD7  H15  C21  N5   121.89  3.000
 YD7  H15  C21  C20  132.02  3.000
 YD7  N5   C21  C20  106.09  3.000
 YD7  H19  C24  N7   116.39  3.000
 YD7  H19  C24  C25  120.20  3.000
 YD7  N7   C24  C25  123.41  3.000
 YD7  H20  C26  C17  119.03  3.000
 YD7  H20  C26  C13  118.80  3.000
 YD7  C17  C26  C13  122.17  3.000
 YD7  O1   C1   N2   121.75  3.000
 YD7  O1   C1   N1   123.16  3.000
 YD7  N2   C1   N1   115.09  3.000
 YD7  H22  C11  H21  106.23  3.000
 YD7  H22  C11  C12  108.50  3.000
 YD7  H21  C11  C12  109.24  3.000
 YD7  H22  C11  C10  107.96  3.000
 YD7  H21  C11  C10  110.34  3.000
 YD7  C12  C11  C10  114.24  3.000
 YD7  H24  C12  H23  105.98  3.000
 YD7  H24  C12  C11  109.13  3.000
 YD7  H23  C12  C11  109.20  3.000
 YD7  H24  C12  C13  108.53  3.000
 YD7  H23  C12  C13  110.84  3.000
 YD7  C11  C12  C13  112.91  3.000
 YD7  C15  C14  C13  118.85  3.000
 YD7  C13  C14  C8   119.95  3.000
 YD7  C15  C14  C8   121.18  3.000
 YD7  H25  C16  C17  120.77  3.000
 YD7  H25  C16  C15  119.04  3.000
 YD7  C17  C16  C15  120.17  3.000
 YD7  C25  C18  C17  122.44  3.000
 YD7  C25  C18  N3   120.92  3.000
 YD7  C17  C18  N3   116.64  3.000
 YD7  N7   C19  N4   115.44  3.000
 YD7  N4   C19  N3   118.64  3.000
 YD7  N7   C19  N3   125.92  3.000
 YD7  H27  C2   H26  109.12  3.000
 YD7  H27  C2   N2   114.38  3.000
 YD7  H26  C2   N2   114.43  3.000
 YD7  H27  C2   C3   114.69  3.000
 YD7  H26  C2   C3   115.48  3.000
 YD7  N2   C2   C3    87.59  3.000
 YD7  H28  C23  N6   120.99  3.000
 YD7  H28  C23  C20  127.88  3.000
 YD7  N6   C23  C20  111.13  3.000
 YD7  H29  C25  C18  122.89  3.000
 YD7  H29  C25  C24  120.73  3.000
 YD7  C18  C25  C24  116.36  3.000
 YD7  H30  C3   O2   112.42  3.000
 YD7  H30  C3   C2   112.45  3.000
 YD7  O2   C3   C2   116.20  3.000
 YD7  H30  C3   C7   113.20  3.000
 YD7  C2   C3   C7    88.22  3.000
 YD7  O2   C3   C7   112.27  3.000
 YD7  H32  C9   H31  106.73  3.000
 YD7  H32  C9   C10  107.67  3.000
 YD7  H31  C9   C10  110.53  3.000
 YD7  H32  C9   C8   107.92  3.000
 YD7  H31  C9   C8   109.57  3.000
 YD7  C10  C9   C8   114.11  3.000
 YD7  C2   N2   C1   134.38  3.000
 YD7  C1   N2   C7   129.54  3.000
 YD7  C2   N2   C7    96.01  3.000
 YD7  H33  N4   C19  115.30  3.000
 YD7  H33  N4   C20  116.68  3.000
 YD7  C19  N4   C20  128.00  3.000
 YD7  N6   N5   C22  120.45  3.000
 YD7  N6   N5   C21  112.90  3.000
 YD7  C22  N5   C21  126.64  3.000
 YD7  N5   N6   C23  105.60  3.000
 YD7  C19  N7   C24  115.68  3.000
 YD7  C3   O2   C4   114.52  3.000
 YD7  H18  C22  H17  108.84  3.000
 YD7  H18  C22  H16  108.84  3.000
 YD7  H17  C22  H16  109.14  3.000
 YD7  H18  C22  N5   108.92  3.000
 YD7  H17  C22  N5   110.80  3.000
 YD7  H16  C22  N5   110.26  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
 YD7  CONST_03  C24  C25  C18  N3      0.00   0.0  0
 YD7  CONST_04  C24  N7   C19  N3      0.00   0.0  0
 YD7  CONST_05  C16  C17  C26  C13     0.00   0.0  0
 YD7  CONST_06  C18  C17  C26  C13   180.00   0.0  0
 YD7  CONST_07  C26  C17  C16  C15     0.00   0.0  0
 YD7  CONST_08  C18  C17  C16  C15   180.00   0.0  0
 YD7  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 YD7  CONST_10  C24  C25  C18  C17   180.00   0.0  0
 YD7  CONST_11  C19  N3   C18  C17   180.00   0.0  0
 YD7  CONST_12  N6   N5   C21  C20     0.00   0.0  0
 YD7  CONST_13  N5   N6   C23  C20     0.00   0.0  0
 YD7  CONST_14  N6   C23  C20  C21     0.00   0.0  0
 YD7  CONST_15  C23  N6   N5   C21     0.00   0.0  0
 YD7  CONST_18  N7   C24  C25  C18     0.00   0.0  0
 YD7  CONST_19  N7   C19  N3   C18     0.00   0.0  0
 YD7  CONST_20  C25  C18  N3   C19     0.00   0.0  0
 YD7  CONST_21  C25  C24  N7   C19     0.00   0.0  0
 YD7  CONST_22  N5   C21  C20  C23     0.00   0.0  0
 YD7  CONST_23  C22  N5   C21  C20   180.00   0.0  0
 YD7  CONST_24  C23  N6   N5   C22   180.00   0.0  0
 YD7  CONST_25  N4   C19  N7   C24   180.00   0.0  0
 YD7  CONST_26  N4   C19  N3   C18   180.00   0.0  0
 YD7  CONST_27  N5   C21  C20  N4    180.00   0.0  0
 YD7  CONST_28  N6   C23  C20  N4    180.00   0.0  0
 YD7  CONST_29  H29  C25  C18  N3    180.00   0.0  0
 YD7  CONST_30  H14  C15  C16  C17   180.00   0.0  0
 YD7  CONST_31  H29  C25  C18  C17     0.00   0.0  0
 YD7  CONST_32  H28  C23  C20  C21   180.00   0.0  0
 YD7  CONST_33  H25  C16  C17  C26   180.00   0.0  0
 YD7  CONST_34  H25  C16  C15  C14   180.00   0.0  0
 YD7  CONST_35  H20  C26  C17  C16   180.00   0.0  0
 YD7  CONST_36  H25  C16  C17  C18     0.00   0.0  0
 YD7  CONST_37  H20  C26  C17  C18     0.00   0.0  0
 YD7  CONST_38  H19  C24  C25  C18   180.00   0.0  0
 YD7  CONST_39  H19  C24  N7   C19   180.00   0.0  0
 YD7  CONST_40  H15  C21  C20  C23   180.00   0.0  0
 YD7  CONST_41  H28  C23  N6   N5    180.00   0.0  0
 YD7  CONST_42  H15  C21  N5   N6    180.00   0.0  0
 YD7  CONST_43  H29  C25  C24  N7    180.00   0.0  0
 YD7  CONST_44  O1   C1   N2   C7      0.00   0.0  0
 YD7  CONST_45  O1   C1   N2   C2    180.00   0.0  0
 YD7  CONST_46  C7   N2   C1   N1    180.00   0.0  0
 YD7  CONST_47  C2   N2   C1   N1      0.00   0.0  0
 YD7  CONST_48  N2   C1   N1   C8    180.00   0.0  0
 YD7  CONST_49  O1   C1   N1   C8      0.00   0.0  0
 YD7  CONST_50  H1   N1   C1   N2      0.00   0.0  0
 YD7  CONST_51  H1   N1   C1   O1    180.00   0.0  0
 YD7  Var_01    C3   C2   N2   C7     -1.13  30.0  1
 YD7  Var_02    C20  N4   C19  N3     -1.79  30.0  2
 YD7  Var_03    N7   C19  N4   C20   178.02  30.0  1
 YD7  Var_04    C19  N4   C20  C21    -0.43  30.0  3
 YD7  Var_05    C3   C7   N2   C1   -176.19  30.0  1
 YD7  Var_06    C3   C2   N2   C1    175.99  30.0  1
 YD7  Var_07    C23  C20  N4   C19   179.71  30.0  2
 YD7  Var_08    H26  C2   N2   C7   -118.11  30.0  1
 YD7  Var_09    H27  C2   N2   C7    114.96  30.0  1
 YD7  Var_10    H9   C7   N2   C2   -114.45  30.0  1
 YD7  Var_11    H10  C7   N2   C2    118.34  30.0  1
 YD7  Var_12    H33  N4   C19  N3   -179.86  30.0  2
 YD7  Var_13    H33  N4   C20  C21   177.62  30.0  3
 YD7  Var_14    H16  C22  N5   C21   126.88  30.0  2
 YD7  Var_15    H17  C22  N5   C21  -112.18  30.0  2
 YD7  Var_16    H18  C22  N5   C21     7.51  30.0  2
 YD7  Var_17    H9   C7   N2   C1     68.22  30.0  1
 YD7  Var_18    H10  C7   N2   C1    -58.99  30.0  1
 YD7  Var_19    H26  C2   N2   C1     59.00  30.0  1
 YD7  Var_20    H27  C2   N2   C1    -67.92  30.0  1
 YD7  Var_21    H33  N4   C20  C23    -2.24  30.0  3
 YD7  Var_22    H16  C22  N5   N6    -54.73  30.0  2
 YD7  Var_23    H17  C22  N5   N6     66.20  30.0  2
 YD7  Var_24    H18  C22  N5   N6   -174.10  30.0  2
 YD7  Var_25    H33  N4   C19  N7     -0.05  30.0  2
 YD7  Var_26    C3   O2   C4   C5     81.21  30.0  3
 YD7  Var_27    C3   O2   C4   C6   -156.20  30.0  3
 YD7  Var_28    H2   C4   O2   C3    -38.91  30.0  2
 YD7  Var_29    H6   C6   C4   C5    -58.30  30.0  3
 YD7  Var_30    H7   C6   C4   C5     61.11  30.0  3
 YD7  Var_31    H8   C6   C4   C5   -178.04  30.0  3
 YD7  Var_32    H3   C5   C4   C6   -179.33  30.0  3
 YD7  Var_33    H4   C5   C4   C6    -58.21  30.0  3
 YD7  Var_34    H5   C5   C4   C6     61.20  30.0  3
 YD7  Var_35    H6   C6   C4   O2    179.46  30.0  3
 YD7  Var_36    H7   C6   C4   O2    -61.13  30.0  3
 YD7  Var_37    H8   C6   C4   O2     59.72  30.0  3
 YD7  Var_38    H3   C5   C4   O2    -59.45  30.0  3
 YD7  Var_39    H4   C5   C4   O2     61.67  30.0  3
 YD7  Var_40    H5   C5   C4   O2   -178.93  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
 YD7  chir_01  C8  N1  C14  C9  negativ
 YD7  chir_02  C3  O2  C7   C2  positiv

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
 YD7  plan-1  C20  0.020
 YD7  plan-1  C21  0.020
 YD7  plan-1  C23  0.020
 YD7  plan-1  N4   0.020
 YD7  plan-1  N5   0.020
 YD7  plan-1  N6   0.020
 YD7  plan-1  H15  0.020
 YD7  plan-1  H28  0.020
 YD7  plan-1  C22  0.020
 YD7  plan-2  C8   0.020
 YD7  plan-2  C13  0.020
 YD7  plan-2  C15  0.020
 YD7  plan-2  C17  0.020
 YD7  plan-2  C26  0.020
 YD7  plan-2  C12  0.020
 YD7  plan-2  C14  0.020
 YD7  plan-2  C16  0.020
 YD7  plan-2  C18  0.020
 YD7  plan-2  H14  0.020
 YD7  plan-2  H20  0.020
 YD7  plan-2  H25  0.020
 YD7  plan-3  N3   0.020
 YD7  plan-3  C17  0.020
 YD7  plan-3  C24  0.020
 YD7  plan-3  C18  0.020
 YD7  plan-3  C19  0.020
 YD7  plan-3  C25  0.020
 YD7  plan-3  N4   0.020
 YD7  plan-3  N7   0.020
 YD7  plan-3  H19  0.020
 YD7  plan-3  H29  0.020
 YD7  plan-4  N1   0.020
 YD7  plan-4  C7   0.020
 YD7  plan-4  C8   0.020
 YD7  plan-4  C1   0.020
 YD7  plan-4  C2   0.020
 YD7  plan-4  N2   0.020
 YD7  plan-4  O1   0.020
 YD7  plan-4  H1   0.020

