# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 00:02:50 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
#
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
 YDA  YDA  "1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide"  ligand  74  40  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YDA
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
 YDA  N1   N  NT    0  -0.414  -11.2575   8.0255  -16.3186
 YDA  N3   N  N     0  -0.291  -14.3304   9.1205   -8.9722
 YDA  C4   C  C     0  -0.134   -9.7542   8.7743  -18.1993
 YDA  C5   C  C     0  -0.147  -10.6592   6.9590  -18.5220
 YDA  C6   C  CH2   0  -0.296  -10.7487   8.9170  -15.2913
 YDA  C7   C  CH2   0  -0.460  -11.8091   9.5618  -14.4108
 YDA  C8   C  CH1   0  -0.115  -12.6096   8.5890  -13.5318
 YDA  C10  C  CR5   0   0.037  -13.8608   9.6088  -10.1401
 YDA  C13  C  CH3   0  -0.628  -13.9850  12.6256   -6.9318
 YDA  C15  C  CR15  0  -0.038  -13.9362  10.9811  -10.0822
 YDA  C17  C  CR16  0  -0.297  -15.0421   8.0842  -14.0597
 YDA  C20  C  CR6   0   0.296  -16.6915   6.0374  -16.7584
 YDA  C21  C  CR6   0   0.580  -17.2935   5.3009  -18.8229
 YDA  C22  C  CR5   0   0.067  -15.8914   5.5750  -20.8292
 YDA  C26  C  CR16  0  -0.021  -18.7779   5.0112  -17.1536
 YDA  C28  C  CR16  0  -0.361  -14.3147   6.4866  -16.1811
 YDA  C1   C  CR6   0   0.162  -13.3280   7.0720  -15.4030
 YDA  C12  C  CH3   0  -0.691  -14.3740  13.6558   -9.1742
 YDA  C14  C  CH3   0  -0.627  -16.2761  12.5686   -7.9723
 YDA  C16  C  CR6   0   0.099  -13.6934   7.8939  -14.3315
 YDA  C18  C  CR16  0  -0.302  -16.0223   7.4740  -14.8280
 YDA  C19  C  CR6   0   0.070  -15.6688   6.6716  -15.9067
 YDA  C2   C  CH2   0  -0.428  -11.8828   6.8356  -15.7503
 YDA  C23  C  CR15  0  -0.116  -15.6811   5.3571  -22.2039
 YDA  C25  C  CR15  0   0.022  -14.7826   6.2927  -20.4229
 YDA  C27  C  CR16  0  -0.402  -17.9129   5.6097  -16.2498
 YDA  C3   C  C     0  -0.185  -10.2062   7.6666  -17.2406
 YDA  N10  N  N     0  -0.460  -18.4923   4.8492  -18.4318
 YDA  N2   N  NH1   0  -0.683  -13.1320   9.3028  -12.3901
 YDA  N4   N  N     0  -0.087  -14.6848  10.0998   -8.2238
 YDA  N5   N  NR5   0  -0.261  -14.4525  11.2315   -8.8746
 YDA  N6   N  N     0  -0.492  -16.3852   5.8773  -18.0435
 YDA  N7   N  NH1   0  -0.756  -17.0140   5.1453  -20.1376
 YDA  N8   N  N     0  -0.268  -14.5433   5.8968  -22.6023
 YDA  N9   N  NR5   0  -0.267  -14.0206   6.4589  -21.5271
 YDA  O1   O  O     0  -0.506  -10.1039   7.9895  -19.3453
 YDA  H2   H  H     0   0.222   -8.6918   9.0288  -18.1772
 YDA  H3   H  H     0   0.210  -10.3443   9.6937  -18.1274
 YDA  H4   H  H     0   0.215  -11.7473   6.8819  -18.6266
 YDA  H5   H  H     0   0.224  -10.2138   5.9807  -18.7196
 YDA  H6   H  HCH2  0   0.205  -10.0218   8.3974  -14.6430
 YDA  H7   H  HCH2  0   0.253  -10.2012   9.7263  -15.7797
 YDA  H8   H  HCH2  0   0.255  -11.2814  10.2531  -13.7492
 YDA  H9   H  HCH2  0   0.243  -12.4936  10.1588  -15.0187
 YDA  H10  H  HCH1  0   0.264  -11.9230   7.8301  -13.1426
 YDA  H11  H  HCH3  0   0.241  -14.1927  13.5868   -6.4625
 YDA  H12  H  HCH3  0   0.245  -14.2630  11.8407   -6.2297
 YDA  H13  H  HCH3  0   0.242  -12.9122  12.5637   -7.1175
 YDA  H14  H  HCR5  0   0.319  -13.6612  11.7531  -10.7800
 YDA  H15  H  HCR6  0   0.246  -15.3464   8.7250  -13.2429
 YDA  H16  H  HCH3  0   0.264  -12.6131   7.5909  -22.5425
 YDA  H17  H  HCH3  0   0.257  -12.6332   7.8139  -20.7894
 YDA  H18  H  HCH3  0   0.254  -11.9252   6.3471  -21.4823
 YDA  H19  H  HCR6  0   0.272  -19.7430   4.6412  -16.8240
 YDA  H20  H  HCR6  0   0.246  -14.0248   5.8618  -17.0176
 YDA  H21  H  HCH3  0   0.265  -14.6069  14.6040   -8.6912
 YDA  H22  H  HCH3  0   0.251  -13.3049  13.6506   -9.3906
 YDA  H23  H  HCH3  0   0.251  -14.9267  13.6228  -10.1140
 YDA  H24  H  HCH3  0   0.241  -16.5337  13.5218   -7.5109
 YDA  H25  H  HCH3  0   0.242  -16.8400  12.4799   -8.9016
 YDA  H26  H  HCH3  0   0.245  -16.5882  11.7727   -7.2974
 YDA  H27  H  HCR6  0   0.255  -17.0641   7.6555  -14.5959
 YDA  H28  H  HCH2  0   0.275  -11.8410   6.0278  -16.4825
 YDA  H29  H  HCH2  0   0.237  -11.3234   6.4699  -14.8741
 YDA  H30  H  HCR5  0   0.264  -16.3251   4.8391  -22.8994
 YDA  H31  H  HCR5  0   0.297  -14.4930   6.6867  -19.4655
 YDA  H32  H  HCR6  0   0.270  -18.1737   5.7046  -15.2065
 YDA  H33  H  H     0   0.237   -9.3642   7.1602  -16.7446
 YDA  H34  H  HNH1  0   0.412  -13.3955  10.2662  -12.5273
 YDA  H35  H  HNH1  0   0.407  -17.7344   4.6943  -20.6801
 YDA  C9   C  C     0   0.508  -13.3631   8.7114  -11.2028
 YDA  C24  C  CH3   0  -0.515  -12.7222   7.0828  -21.5880
 YDA  C11  C  CT    0   0.051  -14.7732  12.5262   -8.2346
 YDA  O2   O  O     0  -0.471  -13.1745   7.5239  -10.9942

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
 YDA  N8   C23  aromatic  1.321  0.020  1.321
 YDA  N8   N9   aromatic  1.321  0.020  1.321
 YDA  C23  C22  aromatic  1.408  0.020  1.408
 YDA  C24  N9   single    1.442  0.020  1.442
 YDA  N9   C25  aromatic  1.352  0.020  1.352
 YDA  C22  C25  aromatic  1.382  0.020  1.382
 YDA  C22  N7   single    1.387  0.020  1.387
 YDA  N7   C21  single    1.353  0.020  1.353
 YDA  O1   C5   single    1.431  0.020  1.431
 YDA  O1   C4   single    1.432  0.020  1.432
 YDA  C21  N10  aromatic  1.339  0.020  1.339
 YDA  C21  N6   aromatic  1.328  0.020  1.328
 YDA  C5   C3   single    1.532  0.020  1.532
 YDA  N10  C26  aromatic  1.320  0.020  1.320
 YDA  C4   C3   single    1.533  0.020  1.533
 YDA  N6   C20  aromatic  1.331  0.020  1.331
 YDA  C3   N1   single    1.444  0.020  1.444
 YDA  C26  C27  aromatic  1.387  0.020  1.387
 YDA  C20  C27  aromatic  1.390  0.020  1.390
 YDA  C20  C19  single    1.474  0.020  1.474
 YDA  N1   C2   single    1.459  0.020  1.459
 YDA  N1   C6   single    1.452  0.020  1.452
 YDA  C28  C19  aromatic  1.394  0.020  1.394
 YDA  C28  C1   aromatic  1.386  0.020  1.386
 YDA  C19  C18  aromatic  1.390  0.020  1.390
 YDA  C2   C1   single    1.505  0.020  1.505
 YDA  C1   C16  aromatic  1.399  0.020  1.399
 YDA  C6   C7   single    1.522  0.020  1.522
 YDA  C18  C17  aromatic  1.387  0.020  1.387
 YDA  C7   C8   single    1.536  0.020  1.536
 YDA  C16  C17  aromatic  1.389  0.020  1.389
 YDA  C16  C8   single    1.516  0.020  1.516
 YDA  C8   N2   single    1.444  0.020  1.444
 YDA  N2   C9   single    1.346  0.020  1.346
 YDA  C9   O2   double    1.220  0.020  1.220
 YDA  C9   C10  single    1.477  0.020  1.477
 YDA  C10  C15  aromatic  1.376  0.020  1.376
 YDA  C10  N3   aromatic  1.350  0.020  1.350
 YDA  C15  N5   aromatic  1.337  0.020  1.337
 YDA  N3   N4   aromatic  1.283  0.020  1.283
 YDA  N5   N4   aromatic  1.326  0.020  1.326
 YDA  N5   C11  single    1.479  0.020  1.479
 YDA  C12  C11  single    1.523  0.020  1.523
 YDA  C14  C11  single    1.526  0.020  1.526
 YDA  C11  C13  single    1.526  0.020  1.526
 YDA  C4   H2   single    0.970  0.020  1.090
 YDA  C4   H3   single    0.970  0.020  1.090
 YDA  C5   H4   single    0.970  0.020  1.090
 YDA  C5   H5   single    0.970  0.020  1.090
 YDA  C6   H6   single    0.970  0.020  1.090
 YDA  C6   H7   single    0.970  0.020  1.090
 YDA  C7   H8   single    0.970  0.020  1.090
 YDA  C7   H9   single    0.970  0.020  1.090
 YDA  C8   H10  single    0.970  0.020  1.090
 YDA  C13  H11  single    0.970  0.020  1.090
 YDA  C13  H12  single    0.970  0.020  1.090
 YDA  C13  H13  single    0.970  0.020  1.090
 YDA  C15  H14  single    0.930  0.020  1.080
 YDA  C17  H15  single    0.930  0.020  1.080
 YDA  C24  H16  single    0.970  0.020  1.090
 YDA  C24  H17  single    0.970  0.020  1.090
 YDA  C24  H18  single    0.970  0.020  1.090
 YDA  C26  H19  single    0.930  0.020  1.080
 YDA  C28  H20  single    0.930  0.020  1.080
 YDA  C12  H21  single    0.970  0.020  1.090
 YDA  C12  H22  single    0.970  0.020  1.090
 YDA  C12  H23  single    0.970  0.020  1.090
 YDA  C14  H24  single    0.970  0.020  1.090
 YDA  C14  H25  single    0.970  0.020  1.090
 YDA  C14  H26  single    0.970  0.020  1.090
 YDA  C18  H27  single    0.930  0.020  1.080
 YDA  C2   H28  single    0.970  0.020  1.090
 YDA  C2   H29  single    0.970  0.020  1.090
 YDA  C23  H30  single    0.930  0.020  1.080
 YDA  C25  H31  single    0.930  0.020  1.080
 YDA  C27  H32  single    0.930  0.020  1.080
 YDA  C3   H33  single    0.970  0.020  1.090
 YDA  N2   H34  single    0.860  0.020  1.020
 YDA  N7   H35  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
 YDA  C3   N1   C2   110.98  3.000
 YDA  C2   N1   C6   112.03  3.000
 YDA  C3   N1   C6   110.44  3.000
 YDA  N4   N3   C10  108.95  3.000
 YDA  H3   C4   H2   109.09  3.000
 YDA  H3   C4   O1   112.40  3.000
 YDA  H2   C4   O1   112.40  3.000
 YDA  H3   C4   C3   114.01  3.000
 YDA  H2   C4   C3   116.25  3.000
 YDA  O1   C4   C3    91.86  3.000
 YDA  H5   C5   H4   108.93  3.000
 YDA  H5   C5   O1   112.48  3.000
 YDA  H4   C5   O1   112.40  3.000
 YDA  H5   C5   C3   116.37  3.000
 YDA  H4   C5   C3   113.94  3.000
 YDA  O1   C5   C3    91.94  3.000
 YDA  H7   C6   H6   106.33  3.000
 YDA  H7   C6   C7   107.10  3.000
 YDA  H6   C6   C7   108.57  3.000
 YDA  H7   C6   N1   108.31  3.000
 YDA  H6   C6   N1   110.92  3.000
 YDA  C7   C6   N1   115.17  3.000
 YDA  H9   C7   H8   107.08  3.000
 YDA  H9   C7   C8   109.75  3.000
 YDA  H8   C7   C8   107.81  3.000
 YDA  H9   C7   C6   110.24  3.000
 YDA  H8   C7   C6   106.37  3.000
 YDA  C8   C7   C6   115.20  3.000
 YDA  H10  C8   N2   106.76  3.000
 YDA  H10  C8   C16  108.55  3.000
 YDA  N2   C8   C16  112.65  3.000
 YDA  H10  C8   C7   108.40  3.000
 YDA  N2   C8   C7   109.13  3.000
 YDA  C16  C8   C7   111.17  3.000
 YDA  C9   C10  C15  130.90  3.000
 YDA  C15  C10  N3   107.78  3.000
 YDA  C9   C10  N3   121.31  3.000
 YDA  H13  C13  H12  108.66  3.000
 YDA  H13  C13  H11  108.11  3.000
 YDA  H12  C13  H11  108.03  3.000
 YDA  H13  C13  C11  111.04  3.000
 YDA  H12  C13  C11  111.81  3.000
 YDA  H11  C13  C11  109.08  3.000
 YDA  H14  C15  N5   123.36  3.000
 YDA  H14  C15  C10  132.40  3.000
 YDA  N5   C15  C10  104.24  3.000
 YDA  H15  C17  C18  118.69  3.000
 YDA  H15  C17  C16  120.13  3.000
 YDA  C18  C17  C16  121.17  3.000
 YDA  N6   C20  C27  121.23  3.000
 YDA  C27  C20  C19  122.03  3.000
 YDA  N6   C20  C19  116.74  3.000
 YDA  N7   C21  N6   118.60  3.000
 YDA  N6   C21  N10  125.94  3.000
 YDA  N7   C21  N10  115.46  3.000
 YDA  N7   C22  C25  131.59  3.000
 YDA  N7   C22  C23  124.06  3.000
 YDA  C25  C22  C23  104.34  3.000
 YDA  H19  C26  N10  116.42  3.000
 YDA  H19  C26  C27  120.27  3.000
 YDA  N10  C26  C27  123.31  3.000
 YDA  H20  C28  C19  119.24  3.000
 YDA  H20  C28  C1   119.10  3.000
 YDA  C19  C28  C1   121.66  3.000
 YDA  C2   C1   C16  121.32  3.000
 YDA  C16  C1   C28  119.48  3.000
 YDA  C2   C1   C28  119.18  3.000
 YDA  H23  C12  H22  108.99  3.000
 YDA  H23  C12  H21  107.46  3.000
 YDA  H22  C12  H21  107.56  3.000
 YDA  H23  C12  C11  112.11  3.000
 YDA  H22  C12  C11  112.08  3.000
 YDA  H21  C12  C11  108.43  3.000
 YDA  H26  C14  H25  108.68  3.000
 YDA  H26  C14  H24  108.01  3.000
 YDA  H25  C14  H24  108.04  3.000
 YDA  H26  C14  C11  111.62  3.000
 YDA  H25  C14  C11  111.13  3.000
 YDA  H24  C14  C11  109.26  3.000
 YDA  C1   C16  C17  118.95  3.000
 YDA  C17  C16  C8   121.89  3.000
 YDA  C1   C16  C8   119.13  3.000
 YDA  H27  C18  C19  120.52  3.000
 YDA  H27  C18  C17  119.18  3.000
 YDA  C19  C18  C17  120.27  3.000
 YDA  C18  C19  C28  118.45  3.000
 YDA  C18  C19  C20  121.34  3.000
 YDA  C28  C19  C20  120.20  3.000
 YDA  H29  C2   H28  105.57  3.000
 YDA  H29  C2   C1   110.86  3.000
 YDA  H28  C2   C1   107.94  3.000
 YDA  H29  C2   N1   111.27  3.000
 YDA  H28  C2   N1   109.02  3.000
 YDA  C1   C2   N1   111.91  3.000
 YDA  H30  C23  N8   121.02  3.000
 YDA  H30  C23  C22  127.87  3.000
 YDA  N8   C23  C22  111.10  3.000
 YDA  H31  C25  N9   122.04  3.000
 YDA  H31  C25  C22  131.94  3.000
 YDA  N9   C25  C22  106.02  3.000
 YDA  H32  C27  C26  121.13  3.000
 YDA  H32  C27  C20  122.60  3.000
 YDA  C26  C27  C20  116.25  3.000
 YDA  H33  C3   C5   112.98  3.000
 YDA  H33  C3   C4   112.87  3.000
 YDA  C5   C3   C4    84.14  3.000
 YDA  H33  C3   N1   112.56  3.000
 YDA  C4   C3   N1   115.75  3.000
 YDA  C5   C3   N1   115.70  3.000
 YDA  C26  N10  C21  115.79  3.000
 YDA  H34  N2   C9   119.66  3.000
 YDA  H34  N2   C8   117.34  3.000
 YDA  C9   N2   C8   122.82  3.000
 YDA  N5   N4   N3   108.47  3.000
 YDA  N4   N5   C11  119.77  3.000
 YDA  C11  N5   C15  129.67  3.000
 YDA  N4   N5   C15  110.56  3.000
 YDA  C21  N6   C20  117.48  3.000
 YDA  H35  N7   C22  116.65  3.000
 YDA  H35  N7   C21  115.26  3.000
 YDA  C22  N7   C21  128.03  3.000
 YDA  N9   N8   C23  105.62  3.000
 YDA  N8   N9   C25  112.92  3.000
 YDA  C25  N9   C24  126.53  3.000
 YDA  N8   N9   C24  120.40  3.000
 YDA  C5   O1   C4    91.66  3.000
 YDA  O2   C9   N2   123.48  3.000
 YDA  O2   C9   C10  121.35  3.000
 YDA  N2   C9   C10  115.17  3.000
 YDA  H18  C24  H17  108.85  3.000
 YDA  H18  C24  H16  109.11  3.000
 YDA  H17  C24  H16  108.83  3.000
 YDA  H18  C24  N9   111.25  3.000
 YDA  H17  C24  N9   109.51  3.000
 YDA  H16  C24  N9   109.25  3.000
 YDA  N5   C11  C14  108.19  3.000
 YDA  C14  C11  C12  110.09  3.000
 YDA  N5   C11  C12  108.99  3.000
 YDA  C14  C11  C13  111.10  3.000
 YDA  C12  C11  C13  110.07  3.000
 YDA  N5   C11  C13  108.33  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
 YDA  CONST_01  N5   C15  C10  N3      0.00   0.0  0
 YDA  CONST_02  C15  N5   N4   N3      0.00   0.0  0
 YDA  CONST_03  N4   N5   C15  C10     0.00   0.0  0
 YDA  CONST_04  N5   N4   N3   C10     0.00   0.0  0
 YDA  CONST_05  N4   N3   C10  C15     0.00   0.0  0
 YDA  CONST_06  C20  C19  C18  C17   180.00   0.0  0
 YDA  CONST_07  C28  C19  C18  C17     0.00   0.0  0
 YDA  CONST_08  N10  C21  N6   C20     0.00   0.0  0
 YDA  CONST_09  N10  C26  C27  C20     0.00   0.0  0
 YDA  CONST_10  C1   C28  C19  C20   180.00   0.0  0
 YDA  CONST_11  C27  C26  N10  C21     0.00   0.0  0
 YDA  CONST_12  C27  C20  N6   C21     0.00   0.0  0
 YDA  CONST_13  C19  C20  N6   C21   180.00   0.0  0
 YDA  CONST_14  N9   N8   C23  C22     0.00   0.0  0
 YDA  CONST_15  N8   N9   C25  C22     0.00   0.0  0
 YDA  CONST_16  N6   C21  N10  C26     0.00   0.0  0
 YDA  CONST_17  N6   C20  C27  C26     0.00   0.0  0
 YDA  CONST_18  C19  C20  C27  C26   180.00   0.0  0
 YDA  CONST_21  C18  C19  C28  C1      0.00   0.0  0
 YDA  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 YDA  CONST_25  C25  N9   N8   C23     0.00   0.0  0
 YDA  CONST_26  N9   C25  C22  C23     0.00   0.0  0
 YDA  CONST_27  N8   C23  C22  C25     0.00   0.0  0
 YDA  CONST_28  C11  N5   N4   N3    180.00   0.0  0
 YDA  CONST_29  C11  N5   C15  C10   180.00   0.0  0
 YDA  CONST_30  N7   C21  N6   C20   180.00   0.0  0
 YDA  CONST_31  C24  N9   C25  C22   180.00   0.0  0
 YDA  CONST_32  C23  N8   N9   C24   180.00   0.0  0
 YDA  CONST_33  N7   C21  N10  C26   180.00   0.0  0
 YDA  CONST_34  N5   C15  C10  C9    180.00   0.0  0
 YDA  CONST_35  N4   N3   C10  C9    180.00   0.0  0
 YDA  CONST_36  N8   C23  C22  N7    180.00   0.0  0
 YDA  CONST_37  N9   C25  C22  N7    180.00   0.0  0
 YDA  CONST_38  H14  C15  C10  N3    180.00   0.0  0
 YDA  CONST_39  H19  C26  C27  C20   180.00   0.0  0
 YDA  CONST_40  H20  C28  C19  C20     0.00   0.0  0
 YDA  CONST_41  H27  C18  C19  C20     0.00   0.0  0
 YDA  CONST_42  H19  C26  N10  C21   180.00   0.0  0
 YDA  CONST_43  H27  C18  C19  C28   180.00   0.0  0
 YDA  CONST_44  H27  C18  C17  C16   180.00   0.0  0
 YDA  CONST_45  H20  C28  C19  C18   180.00   0.0  0
 YDA  CONST_46  H32  C27  C20  C19     0.00   0.0  0
 YDA  CONST_47  H15  C17  C18  C19   180.00   0.0  0
 YDA  CONST_48  H31  C25  C22  C23   180.00   0.0  0
 YDA  CONST_49  H30  C23  C22  C25   180.00   0.0  0
 YDA  CONST_50  H32  C27  C26  N10   180.00   0.0  0
 YDA  CONST_51  H14  C15  N5   N4    180.00   0.0  0
 YDA  CONST_52  H32  C27  C20  N6    180.00   0.0  0
 YDA  CONST_53  H31  C25  N9   N8    180.00   0.0  0
 YDA  CONST_54  H30  C23  N8   N9    180.00   0.0  0
 YDA  CONST_55  C10  C9   N2   C8    180.00   0.0  0
 YDA  CONST_56  O2   C9   N2   C8      0.00   0.0  0
 YDA  CONST_57  H34  N2   C9   C10     0.00   0.0  0
 YDA  CONST_58  H34  N2   C9   O2    180.00   0.0  0
 YDA  Var_01    C3   C5   O1   C4     -4.94  30.0  1
 YDA  Var_02    C23  C22  N7   C21   179.48  30.0  2
 YDA  Var_03    C25  C22  N7   C21    -2.07  30.0  2
 YDA  Var_04    N10  C21  N7   C22   176.42  30.0  2
 YDA  Var_05    N6   C21  N7   C22    -3.37  30.0  2
 YDA  Var_06    H4   C5   O1   C4    112.00  30.0  1
 YDA  Var_07    H5   C5   O1   C4   -124.61  30.0  1
 YDA  Var_08    H2   C4   O1   C5    124.42  30.0  1
 YDA  Var_09    H3   C4   O1   C5   -112.04  30.0  1
 YDA  Var_10    N2   C9   C10  N3    169.51  30.0  2
 YDA  Var_11    O2   C9   C10  N3    -10.93  30.0  2
 YDA  Var_12    C15  N5   C11  C13  -121.63  30.0  3
 YDA  Var_13    N4   N5   C11  C13    58.62  30.0  3
 YDA  Var_14    N2   C9   C10  C15   -11.57  30.0  2
 YDA  Var_15    O2   C9   C10  C15   168.00  30.0  2
 YDA  Var_16    C12  C11  N5   C15    -1.87  30.0  2
 YDA  Var_17    C14  C11  N5   C15   117.83  30.0  2
 YDA  Var_18    N4   N5   C11  C12   178.37  30.0  3
 YDA  Var_19    N4   N5   C11  C14   -61.92  30.0  3
 YDA  Var_20    H35  N7   C22  C23    -3.36  30.0  2
 YDA  Var_21    H16  C24  N9   C25  -146.85  30.0  2
 YDA  Var_22    H17  C24  N9   C25   -27.74  30.0  2
 YDA  Var_23    H18  C24  N9   C25    92.63  30.0  2
 YDA  Var_24    H35  N7   C22  C25   175.09  30.0  2
 YDA  Var_25    H35  N7   C21  N10    -0.77  30.0  3
 YDA  Var_26    H35  N7   C21  N6    179.43  30.0  3
 YDA  Var_27    H16  C24  N9   N8     37.84  30.0  2
 YDA  Var_28    H17  C24  N9   N8    156.95  30.0  2
 YDA  Var_29    H18  C24  N9   N8    -82.68  30.0  2
 YDA  Var_30    H21  C12  C11  N5   -179.58  30.0  3
 YDA  Var_31    H22  C12  C11  N5    -61.00  30.0  3
 YDA  Var_32    H23  C12  C11  N5     61.95  30.0  3
 YDA  Var_33    H24  C14  C11  N5   -179.33  30.0  3
 YDA  Var_34    H25  C14  C11  N5    -60.21  30.0  3
 YDA  Var_35    H26  C14  C11  N5     61.29  30.0  3
 YDA  Var_36    H11  C13  C11  N5    178.55  30.0  3
 YDA  Var_37    H12  C13  C11  N5    -62.03  30.0  3
 YDA  Var_38    H13  C13  C11  N5     59.51  30.0  3
 YDA  Var_39    H21  C12  C11  C13   -60.90  30.0  3
 YDA  Var_40    H22  C12  C11  C13    57.67  30.0  3
 YDA  Var_41    H23  C12  C11  C13  -179.38  30.0  3
 YDA  Var_42    H24  C14  C11  C13    61.88  30.0  3
 YDA  Var_43    H25  C14  C11  C13  -179.00  30.0  3
 YDA  Var_44    H26  C14  C11  C13   -57.50  30.0  3
 YDA  Var_45    H24  C14  C11  C12   -60.32  30.0  3
 YDA  Var_46    H25  C14  C11  C12    58.80  30.0  3
 YDA  Var_47    H26  C14  C11  C12  -179.70  30.0  3
 YDA  Var_48    H11  C13  C11  C12    59.47  30.0  3
 YDA  Var_49    H12  C13  C11  C12   178.89  30.0  3
 YDA  Var_50    H13  C13  C11  C12   -59.57  30.0  3
 YDA  Var_51    H21  C12  C11  C14    61.90  30.0  3
 YDA  Var_52    H22  C12  C11  C14  -179.52  30.0  3
 YDA  Var_53    H23  C12  C11  C14   -56.57  30.0  3
 YDA  Var_54    H11  C13  C11  C14   -62.74  30.0  3
 YDA  Var_55    H12  C13  C11  C14    56.68  30.0  3
 YDA  Var_56    H13  C13  C11  C14   178.22  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
 YDA  chir_01  C8  C7  C16  N2  positiv
 YDA  chir_02  C3  N1  C4   C5  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
 YDA  plan-1  N3   0.020
 YDA  plan-1  C10  0.020
 YDA  plan-1  C15  0.020
 YDA  plan-1  N4   0.020
 YDA  plan-1  N5   0.020
 YDA  plan-1  H14  0.020
 YDA  plan-1  C9   0.020
 YDA  plan-1  C11  0.020
 YDA  plan-2  C8   0.020
 YDA  plan-2  C17  0.020
 YDA  plan-2  C20  0.020
 YDA  plan-2  C28  0.020
 YDA  plan-2  C1   0.020
 YDA  plan-2  C16  0.020
 YDA  plan-2  C18  0.020
 YDA  plan-2  C19  0.020
 YDA  plan-2  C2   0.020
 YDA  plan-2  H15  0.020
 YDA  plan-2  H20  0.020
 YDA  plan-2  H27  0.020
 YDA  plan-3  C22  0.020
 YDA  plan-3  C23  0.020
 YDA  plan-3  C25  0.020
 YDA  plan-3  N7   0.020
 YDA  plan-3  N8   0.020
 YDA  plan-3  N9   0.020
 YDA  plan-3  H30  0.020
 YDA  plan-3  H31  0.020
 YDA  plan-3  C24  0.020
 YDA  plan-4  C20  0.020
 YDA  plan-4  C21  0.020
 YDA  plan-4  C26  0.020
 YDA  plan-4  C19  0.020
 YDA  plan-4  C27  0.020
 YDA  plan-4  N10  0.020
 YDA  plan-4  N6   0.020
 YDA  plan-4  N7   0.020
 YDA  plan-4  H19  0.020
 YDA  plan-4  H32  0.020
 YDA  plan-5  C8   0.020
 YDA  plan-5  C10  0.020
 YDA  plan-5  N2   0.020
 YDA  plan-5  H34  0.020
 YDA  plan-5  C9   0.020
 YDA  plan-5  O2   0.020

