# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 14:47:34 2022
#   Inital geometry file: a 208 line input string
#   Ligand name: ~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
#
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
 YB4  YB4  "~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide"
  ligand  87  45  .  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_YB4
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
 YB4  C4   C  CR16  0  -0.332  66.5079  65.0756  47.2443
 YB4  C14  C  CR16  0  -0.069  69.5063  70.7543  45.3858
 YB4  C5   C  CR16  0  -0.283  66.8068  66.3448  46.7931
 YB4  C6   C  CR6   0   0.271  67.1958  67.3529  47.6728
 YB4  C11  C  C     0  -0.498  71.2215  70.2753  43.5395
 YB4  C8   C  CR5   0  -0.197  71.3371  66.8107  41.9962
 YB4  C9   C  CR15  0  -0.404  70.8706  65.7259  42.8094
 YB4  C10  C  CR15  0  -0.029  70.2357  66.2589  43.8834
 YB4  C12  C  C     0  -0.512  71.1184  69.4229  42.2760
 YB4  C13  C  CR56  0   0.411  70.9734  67.9796  42.6231
 YB4  N1   N  N     0  -0.596  70.3104  67.6299  43.7725
 YB4  N2   N  NH1   0  -0.745  67.4326  68.6669  47.2478
 YB4  C3   C  CR6   0   0.367  66.5701  64.7524  48.6082
 YB4  N3   N  N     0  -0.488  68.8813  68.1348  45.5228
 YB4  C1   C  CR6   0   0.330  67.2790  67.0386  49.0286
 YB4  C2   C  CR16  0  -0.418  66.9648  65.7630  49.4856
 YB4  C15  C  CR66  0  -0.075  70.1569  69.8936  44.5195
 YB4  C16  C  CR66  0   0.566  69.7592  68.5654  44.6426
 YB4  C17  C  CR6   0   0.588  68.3470  69.0548  46.3212
 YB4  N4   N  N     0  -0.467  68.6079  70.3631  46.2764
 YB4  N5   N  NH1   0  -0.737  67.6656  68.0226  49.9633
 YB4  N6   N  NT    0  -0.517  66.2253  63.4742  49.0453
 YB4  C18  C  CH2   0  -0.306  66.8416  62.3510  48.3502
 YB4  C19  C  CH2   0  -0.282  66.1195  61.0587  48.6744
 YB4  N7   N  NT    0  -0.410  66.1047  60.8293  50.1036
 YB4  C20  C  CH2   0  -0.277  65.4474  61.9348  50.7663
 YB4  C21  C  CH2   0  -0.315  66.1555  63.2450  50.4742
 YB4  C22  C  CH3   0  -0.516  65.4984  59.5627  50.4410
 YB4  N8   N  NH1   0  -0.759  72.6037  65.5425  40.4176
 YB4  O1   O  O     0  -0.479  72.1064  67.6924  39.9399
 YB4  C23  C  CR6   0   0.201  73.3131  65.2975  39.2130
 YB4  C24  C  CR6   0   0.129  74.7109  65.2885  39.2333
 YB4  C25  C  CR16  0  -0.350  75.3907  65.0245  38.0467
 YB4  C26  C  CR16  0  -0.217  74.7002  64.7882  36.8701
 YB4  C27  C  CR16  0  -0.355  73.3136  64.7991  36.8692
 YB4  C28  C  CR6   0   0.134  72.5985  65.0445  38.0371
 YB4  C29  C  CH2   0  -0.496  75.4939  65.5915  40.4825
 YB4  C30  C  CH2   0  -0.505  71.0958  64.9640  38.0209
 YB4  C31  C  CH3   0  -0.654  70.5851  63.6299  38.5623
 YB4  C32  C  CH3   0  -0.659  75.7585  67.0868  40.6514
 YB4  C33  C  C     0   0.504  68.8970  68.5978  49.9744
 YB4  C34  C  CH2   0  -0.554  69.0806  69.6839  51.0076
 YB4  O2   O  O     0  -0.464  69.7631  68.3069  49.1687
 YB4  C35  C  CH3   0  -0.664  68.9043  71.0573  50.3580
 YB4  H1   H  HCR6  0   0.262  66.1824  64.3380  46.5231
 YB4  H2   H  HCR6  0   0.272  69.7279  71.8171  45.3578
 YB4  H3   H  HCR6  0   0.260  66.7113  66.5640  45.7392
 YB4  H4   H  H     0   0.261  72.2068  70.1313  43.9938
 YB4  H5   H  H     0   0.268  71.1451  71.3330  43.2857
 YB4  H6   H  HCR5  0   0.258  70.9734  64.6695  42.6143
 YB4  H7   H  HCR5  0   0.291  69.7427  65.7923  44.7186
 YB4  H8   H  H     0   0.274  71.9909  69.5658  41.6434
 YB4  H9   H  H     0   0.264  70.2507  69.7396  41.6880
 YB4  H10  H  HNH1  0   0.396  67.1734  69.3993  47.8925
 YB4  H11  H  HCR6  0   0.275  67.0676  65.5747  50.5456
 YB4  H12  H  HNH1  0   0.409  67.0456  68.1979  50.7397
 YB4  H13  H  HCH2  0   0.215  67.9003  62.2566  48.6331
 YB4  H14  H  HCH2  0   0.254  66.8056  62.5068  47.2740
 YB4  H15  H  HCH2  0   0.193  65.0985  61.0997  48.2569
 YB4  H16  H  HCH2  0   0.239  66.6395  60.2342  48.1811
 YB4  H18  H  HCH2  0   0.193  64.3896  62.0224  50.4616
 YB4  H19  H  HCH2  0   0.240  65.4588  61.7675  51.8458
 YB4  H20  H  HCH2  0   0.212  67.1546  63.2299  50.9357
 YB4  H21  H  HCH2  0   0.251  65.5885  64.0495  50.9450
 YB4  H22  H  HCH3  0   0.233  65.5399  59.4046  51.5197
 YB4  H23  H  HCH3  0   0.191  64.4442  59.4878  50.1313
 YB4  H24  H  HCH3  0   0.233  66.0441  58.7480  49.9627
 YB4  H25  H  HNH1  0   0.409  72.6334  64.8303  41.1309
 YB4  H26  H  HCR6  0   0.245  76.4744  65.0087  38.0515
 YB4  H27  H  HCR6  0   0.249  75.2414  64.5888  35.9539
 YB4  H28  H  HCR6  0   0.246  72.7735  64.6046  35.9501
 YB4  H29  H  HCH2  0   0.235  74.9792  65.2110  41.3659
 YB4  H30  H  HCH2  0   0.243  76.4487  65.0640  40.4325
 YB4  H31  H  HCH2  0   0.243  70.6514  65.7838  38.5856
 YB4  H32  H  HCH2  0   0.243  70.7513  65.0857  36.9920
 YB4  H33  H  HCH3  0   0.230  69.4959  63.5900  38.5270
 YB4  H34  H  HCH3  0   0.224  70.9689  62.7963  37.9734
 YB4  H35  H  HCH3  0   0.224  70.8901  63.4762  39.5977
 YB4  H36  H  HCH3  0   0.231  76.3357  67.2768  41.5567
 YB4  H37  H  HCH3  0   0.225  76.3228  67.4808  39.8055
 YB4  H38  H  HCH3  0   0.230  74.8300  67.6523  40.7220
 YB4  H39  H  HCH2  0   0.250  68.3764  69.5703  51.8336
 YB4  H40  H  HCH2  0   0.260  70.0854  69.5955  51.4221
 YB4  H41  H  HCH3  0   0.244  69.0577  71.8461  51.0932
 YB4  H42  H  HCH3  0   0.233  69.6208  71.2069  49.5509
 YB4  H43  H  HCH3  0   0.233  67.9013  71.1750  49.9466
 YB4  C7   C  C     0   0.486  72.0406  66.7408  40.7075

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
 YB4  C27  C26  aromatic  1.387  0.020  1.387
 YB4  C27  C28  aromatic  1.391  0.020  1.391
 YB4  C26  C25  aromatic  1.385  0.020  1.385
 YB4  C30  C28  single    1.505  0.020  1.505
 YB4  C30  C31  single    1.528  0.020  1.528
 YB4  C28  C23  aromatic  1.399  0.020  1.399
 YB4  C25  C24  aromatic  1.393  0.020  1.393
 YB4  C23  C24  aromatic  1.398  0.020  1.398
 YB4  C23  N8   single    1.419  0.020  1.419
 YB4  C24  C29  single    1.505  0.020  1.505
 YB4  N8   C7   single    1.355  0.020  1.355
 YB4  O1   C7   double    1.224  0.020  1.224
 YB4  C29  C32  single    1.528  0.020  1.528
 YB4  C7   C8   single    1.470  0.020  1.470
 YB4  C8   C13  aromatic  1.375  0.020  1.375
 YB4  C8   C9   aromatic  1.434  0.020  1.434
 YB4  C12  C13  single    1.491  0.020  1.491
 YB4  C12  C11  single    1.528  0.020  1.528
 YB4  C13  N1   aromatic  1.372  0.020  1.372
 YB4  C9   C10  aromatic  1.357  0.020  1.357
 YB4  C11  C15  single    1.496  0.020  1.496
 YB4  N1   C10  aromatic  1.378  0.020  1.378
 YB4  N1   C16  aromatic  1.391  0.020  1.391
 YB4  C15  C16  aromatic  1.392  0.020  1.392
 YB4  C15  C14  aromatic  1.384  0.020  1.384
 YB4  C16  N3   aromatic  1.316  0.020  1.316
 YB4  C14  N4   aromatic  1.324  0.020  1.324
 YB4  N3   C17  aromatic  1.330  0.020  1.330
 YB4  N4   C17  aromatic  1.335  0.020  1.335
 YB4  C17  N2   single    1.358  0.020  1.358
 YB4  C5   C4   aromatic  1.380  0.020  1.380
 YB4  C5   C6   aromatic  1.393  0.020  1.393
 YB4  N2   C6   single    1.401  0.020  1.401
 YB4  C4   C3   aromatic  1.403  0.020  1.403
 YB4  C6   C1   aromatic  1.394  0.020  1.394
 YB4  C18  C19  single    1.515  0.020  1.515
 YB4  C18  N6   single    1.458  0.020  1.458
 YB4  C3   N6   single    1.394  0.020  1.394
 YB4  C3   C2   aromatic  1.395  0.020  1.395
 YB4  C19  N7   single    1.448  0.020  1.448
 YB4  C1   C2   aromatic  1.391  0.020  1.391
 YB4  C1   N5   single    1.411  0.020  1.411
 YB4  N6   C21  single    1.449  0.020  1.449
 YB4  N5   C33  single    1.359  0.020  1.359
 YB4  N7   C22  single    1.444  0.020  1.444
 YB4  N7   C20  single    1.447  0.020  1.447
 YB4  C21  C20  single    1.518  0.020  1.518
 YB4  C33  O2   double    1.218  0.020  1.218
 YB4  C33  C34  single    1.510  0.020  1.510
 YB4  C35  C34  single    1.529  0.020  1.529
 YB4  C4   H1   single    0.930  0.020  1.080
 YB4  C14  H2   single    0.930  0.020  1.080
 YB4  C5   H3   single    0.930  0.020  1.080
 YB4  C11  H4   single    0.970  0.020  1.090
 YB4  C11  H5   single    0.970  0.020  1.090
 YB4  C9   H6   single    0.930  0.020  1.080
 YB4  C10  H7   single    0.930  0.020  1.080
 YB4  C12  H8   single    0.970  0.020  1.090
 YB4  C12  H9   single    0.970  0.020  1.090
 YB4  N2   H10  single    0.890  0.020  1.040
 YB4  C2   H11  single    0.930  0.020  1.080
 YB4  N5   H12  single    0.860  0.020  1.020
 YB4  C18  H13  single    0.970  0.020  1.090
 YB4  C18  H14  single    0.970  0.020  1.090
 YB4  C19  H15  single    0.970  0.020  1.090
 YB4  C19  H16  single    0.970  0.020  1.090
 YB4  C20  H18  single    0.970  0.020  1.090
 YB4  C20  H19  single    0.970  0.020  1.090
 YB4  C21  H20  single    0.970  0.020  1.090
 YB4  C21  H21  single    0.970  0.020  1.090
 YB4  C22  H22  single    0.970  0.020  1.090
 YB4  C22  H23  single    0.970  0.020  1.090
 YB4  C22  H24  single    0.970  0.020  1.090
 YB4  N8   H25  single    0.860  0.020  1.020
 YB4  C25  H26  single    0.930  0.020  1.080
 YB4  C26  H27  single    0.930  0.020  1.080
 YB4  C27  H28  single    0.930  0.020  1.080
 YB4  C29  H29  single    0.970  0.020  1.090
 YB4  C29  H30  single    0.970  0.020  1.090
 YB4  C30  H31  single    0.970  0.020  1.090
 YB4  C30  H32  single    0.970  0.020  1.090
 YB4  C31  H33  single    0.970  0.020  1.090
 YB4  C31  H34  single    0.970  0.020  1.090
 YB4  C31  H35  single    0.970  0.020  1.090
 YB4  C32  H36  single    0.970  0.020  1.090
 YB4  C32  H37  single    0.970  0.020  1.090
 YB4  C32  H38  single    0.970  0.020  1.090
 YB4  C34  H39  single    0.970  0.020  1.090
 YB4  C34  H40  single    0.970  0.020  1.090
 YB4  C35  H41  single    0.970  0.020  1.090
 YB4  C35  H42  single    0.970  0.020  1.090
 YB4  C35  H43  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
 YB4  H1   C4   C3   120.29  3.000
 YB4  H1   C4   C5   118.32  3.000
 YB4  C3   C4   C5   121.34  3.000
 YB4  H2   C14  N4   116.42  3.000
 YB4  H2   C14  C15  119.77  3.000
 YB4  N4   C14  C15  123.80  3.000
 YB4  H3   C5   C6   119.58  3.000
 YB4  H3   C5   C4   119.10  3.000
 YB4  C6   C5   C4   121.30  3.000
 YB4  C1   C6   N2   119.76  3.000
 YB4  C1   C6   C5   117.87  3.000
 YB4  N2   C6   C5   122.29  3.000
 YB4  H5   C11  H4   106.70  3.000
 YB4  H5   C11  C15  110.49  3.000
 YB4  H4   C11  C15  109.57  3.000
 YB4  H5   C11  C12  110.12  3.000
 YB4  H4   C11  C12  109.30  3.000
 YB4  C15  C11  C12  110.57  3.000
 YB4  C13  C8   C9   107.37  3.000
 YB4  C9   C8   C7   128.10  3.000
 YB4  C13  C8   C7   124.51  3.000
 YB4  H6   C9   C10  124.91  3.000
 YB4  H6   C9   C8   127.38  3.000
 YB4  C10  C9   C8   107.69  3.000
 YB4  H7   C10  N1   121.26  3.000
 YB4  H7   C10  C9   131.17  3.000
 YB4  N1   C10  C9   107.57  3.000
 YB4  H9   C12  H8   106.58  3.000
 YB4  H9   C12  C13  109.14  3.000
 YB4  H8   C12  C13  109.92  3.000
 YB4  H9   C12  C11  109.64  3.000
 YB4  H8   C12  C11  110.72  3.000
 YB4  C13  C12  C11  110.73  3.000
 YB4  N1   C13  C12  119.25  3.000
 YB4  N1   C13  C8   107.04  3.000
 YB4  C12  C13  C8   133.68  3.000
 YB4  C16  N1   C13  122.94  3.000
 YB4  C16  N1   C10  126.68  3.000
 YB4  C13  N1   C10  110.32  3.000
 YB4  H10  N2   C17  113.66  3.000
 YB4  H10  N2   C6   116.31  3.000
 YB4  C17  N2   C6   126.04  3.000
 YB4  N6   C3   C2   122.47  3.000
 YB4  C2   C3   C4   117.19  3.000
 YB4  N6   C3   C4   120.33  3.000
 YB4  C17  N3   C16  116.31  3.000
 YB4  N5   C1   C2   118.93  3.000
 YB4  N5   C1   C6   120.21  3.000
 YB4  C2   C1   C6   120.85  3.000
 YB4  H11  C2   C1   117.40  3.000
 YB4  H11  C2   C3   121.14  3.000
 YB4  C1   C2   C3   121.43  3.000
 YB4  C16  C15  C11  120.30  3.000
 YB4  C16  C15  C14  113.82  3.000
 YB4  C11  C15  C14  125.86  3.000
 YB4  C15  C16  N3   124.20  3.000
 YB4  N3   C16  N1   117.56  3.000
 YB4  C15  C16  N1   118.23  3.000
 YB4  N4   C17  N3   125.40  3.000
 YB4  N4   C17  N2   115.74  3.000
 YB4  N3   C17  N2   118.84  3.000
 YB4  C17  N4   C14  116.41  3.000
 YB4  H12  N5   C33  118.49  3.000
 YB4  H12  N5   C1   117.55  3.000
 YB4  C33  N5   C1   123.27  3.000
 YB4  C21  N6   C18  111.64  3.000
 YB4  C21  N6   C3   117.78  3.000
 YB4  C18  N6   C3   116.89  3.000
 YB4  H14  C18  H13  107.37  3.000
 YB4  H14  C18  C19  108.54  3.000
 YB4  H13  C18  C19  109.30  3.000
 YB4  H14  C18  N6   110.33  3.000
 YB4  H13  C18  N6   110.52  3.000
 YB4  C19  C18  N6   110.71  3.000
 YB4  H16  C19  H15  107.30  3.000
 YB4  H16  C19  N7   109.33  3.000
 YB4  H15  C19  N7   111.71  3.000
 YB4  H16  C19  C18  108.67  3.000
 YB4  H15  C19  C18  109.16  3.000
 YB4  N7   C19  C18  110.56  3.000
 YB4  C22  N7   C20  111.86  3.000
 YB4  C20  N7   C19  109.62  3.000
 YB4  C22  N7   C19  111.96  3.000
 YB4  H19  C20  H18  107.14  3.000
 YB4  H19  C20  C21  108.51  3.000
 YB4  H18  C20  C21  108.98  3.000
 YB4  H19  C20  N7   109.32  3.000
 YB4  H18  C20  N7   111.68  3.000
 YB4  C21  C20  N7   111.07  3.000
 YB4  H21  C21  H20  107.52  3.000
 YB4  H21  C21  C20  108.13  3.000
 YB4  H20  C21  C20  109.33  3.000
 YB4  H21  C21  N6   109.51  3.000
 YB4  H20  C21  N6   111.83  3.000
 YB4  C20  C21  N6   110.41  3.000
 YB4  H24  C22  H23  107.74  3.000
 YB4  H24  C22  H22  107.83  3.000
 YB4  H23  C22  H22  107.73  3.000
 YB4  H24  C22  N7   110.03  3.000
 YB4  H23  C22  N7   113.32  3.000
 YB4  H22  C22  N7   110.00  3.000
 YB4  H25  N8   C23  117.62  3.000
 YB4  H25  N8   C7   119.04  3.000
 YB4  C23  N8   C7   122.81  3.000
 YB4  C28  C23  C24  121.45  3.000
 YB4  C24  C23  N8   119.25  3.000
 YB4  C28  C23  N8   119.29  3.000
 YB4  C29  C24  C25  119.42  3.000
 YB4  C29  C24  C23  122.07  3.000
 YB4  C25  C24  C23  118.49  3.000
 YB4  H26  C25  C26  119.99  3.000
 YB4  H26  C25  C24  119.15  3.000
 YB4  C26  C25  C24  120.86  3.000
 YB4  H27  C26  C27  120.06  3.000
 YB4  H27  C26  C25  120.08  3.000
 YB4  C27  C26  C25  119.86  3.000
 YB4  H28  C27  C28  119.17  3.000
 YB4  H28  C27  C26  119.84  3.000
 YB4  C28  C27  C26  120.99  3.000
 YB4  C30  C28  C27  119.65  3.000
 YB4  C30  C28  C23  121.92  3.000
 YB4  C27  C28  C23  118.35  3.000
 YB4  H30  C29  H29  106.33  3.000
 YB4  H30  C29  C32  109.05  3.000
 YB4  H29  C29  C32  109.48  3.000
 YB4  H30  C29  C24  108.64  3.000
 YB4  H29  C29  C24  110.88  3.000
 YB4  C32  C29  C24  112.26  3.000
 YB4  H32  C30  H31  106.00  3.000
 YB4  H32  C30  C31  109.02  3.000
 YB4  H31  C30  C31  109.68  3.000
 YB4  H32  C30  C28  108.62  3.000
 YB4  H31  C30  C28  111.18  3.000
 YB4  C31  C30  C28  112.13  3.000
 YB4  H35  C31  H34  107.85  3.000
 YB4  H35  C31  H33  107.76  3.000
 YB4  H34  C31  H33  107.82  3.000
 YB4  H35  C31  C30  111.48  3.000
 YB4  H34  C31  C30  111.01  3.000
 YB4  H33  C31  C30  110.76  3.000
 YB4  H38  C32  H37  107.68  3.000
 YB4  H38  C32  H36  107.88  3.000
 YB4  H37  C32  H36  107.89  3.000
 YB4  H38  C32  C29  111.57  3.000
 YB4  H37  C32  C29  110.94  3.000
 YB4  H36  C32  C29  110.73  3.000
 YB4  O2   C33  C34  122.54  3.000
 YB4  C34  C33  N5   114.83  3.000
 YB4  O2   C33  N5   122.53  3.000
 YB4  H40  C34  H39  107.36  3.000
 YB4  H40  C34  C35  109.90  3.000
 YB4  H39  C34  C35  109.91  3.000
 YB4  H40  C34  C33  108.29  3.000
 YB4  H39  C34  C33  111.38  3.000
 YB4  C35  C34  C33  109.95  3.000
 YB4  H43  C35  H42  108.09  3.000
 YB4  H43  C35  H41  107.82  3.000
 YB4  H42  C35  H41  107.94  3.000
 YB4  H43  C35  C34  111.30  3.000
 YB4  H42  C35  C34  111.23  3.000
 YB4  H41  C35  C34  110.33  3.000
 YB4  O1   C7   N8   122.06  3.000
 YB4  O1   C7   C8   122.57  3.000
 YB4  N8   C7   C8   115.37  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
 YB4  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 YB4  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 YB4  CONST_03  N1   C16  C15  C14   180.00   0.0  0
 YB4  CONST_04  N3   C16  C15  C14     0.00   0.0  0
 YB4  CONST_05  N3   C17  N4   C14     0.00   0.0  0
 YB4  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 YB4  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 YB4  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 YB4  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 YB4  CONST_10  C10  N1   C13  C8      0.00   0.0  0
 YB4  CONST_11  C16  N1   C13  C8    180.00   0.0  0
 YB4  CONST_12  N1   C10  C9   C8      0.00   0.0  0
 YB4  CONST_13  N1   C13  C8   C9      0.00   0.0  0
 YB4  CONST_14  C13  N1   C10  C9      0.00   0.0  0
 YB4  CONST_15  C16  N1   C10  C9    180.00   0.0  0
 YB4  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 YB4  CONST_17  C15  C16  N1   C10   180.00   0.0  0
 YB4  CONST_18  N3   C16  N1   C10     0.00   0.0  0
 YB4  CONST_22  C17  N3   C16  N1    180.00   0.0  0
 YB4  CONST_23  C17  N3   C16  C15     0.00   0.0  0
 YB4  CONST_24  C17  N4   C14  C15     0.00   0.0  0
 YB4  CONST_25  N4   C14  C15  C16     0.00   0.0  0
 YB4  CONST_26  N4   C17  N3   C16     0.00   0.0  0
 YB4  CONST_27  C26  C27  C28  C23     0.00   0.0  0
 YB4  CONST_28  C26  C25  C24  C23     0.00   0.0  0
 YB4  CONST_29  C27  C26  C25  C24     0.00   0.0  0
 YB4  CONST_30  C27  C28  C23  C24     0.00   0.0  0
 YB4  CONST_31  C28  C27  C26  C25     0.00   0.0  0
 YB4  CONST_32  C28  C23  C24  C25     0.00   0.0  0
 YB4  CONST_33  N6   C3   C4   C5    180.00   0.0  0
 YB4  CONST_34  N6   C3   C2   C1    180.00   0.0  0
 YB4  CONST_35  N2   C6   C5   C4    180.00   0.0  0
 YB4  CONST_36  N2   C17  N4   C14   180.00   0.0  0
 YB4  CONST_37  N5   C1   C6   C5    180.00   0.0  0
 YB4  CONST_38  C12  C13  C8   C7      0.00   0.0  0
 YB4  CONST_39  N1   C13  C8   C7    180.00   0.0  0
 YB4  CONST_40  C10  C9   C8   C7    180.00   0.0  0
 YB4  CONST_41  C16  N3   C17  N2    180.00   0.0  0
 YB4  CONST_42  C2   C1   C6   N2    180.00   0.0  0
 YB4  CONST_43  N5   C1   C2   C3    180.00   0.0  0
 YB4  CONST_44  C27  C28  C23  N8    180.00   0.0  0
 YB4  CONST_45  C25  C24  C23  N8    180.00   0.0  0
 YB4  CONST_46  C30  C28  C23  C24   180.00   0.0  0
 YB4  CONST_47  C30  C28  C27  C26   180.00   0.0  0
 YB4  CONST_48  C29  C24  C25  C26   180.00   0.0  0
 YB4  CONST_49  C29  C24  C23  C28   180.00   0.0  0
 YB4  CONST_50  H11  C2   C3   C4    180.00   0.0  0
 YB4  CONST_51  H1   C4   C5   C6    180.00   0.0  0
 YB4  CONST_52  H11  C2   C1   C6    180.00   0.0  0
 YB4  CONST_53  H2   C14  C15  C11     0.00   0.0  0
 YB4  CONST_54  H7   C10  C9   C8    180.00   0.0  0
 YB4  CONST_55  H6   C9   C8   C13   180.00   0.0  0
 YB4  CONST_56  H7   C10  N1   C13   180.00   0.0  0
 YB4  CONST_57  H6   C9   C10  N1    180.00   0.0  0
 YB4  CONST_58  H3   C5   C4   C3    180.00   0.0  0
 YB4  CONST_59  H3   C5   C6   C1    180.00   0.0  0
 YB4  CONST_60  H1   C4   C3   C2    180.00   0.0  0
 YB4  CONST_61  H7   C10  N1   C16     0.00   0.0  0
 YB4  CONST_62  H2   C14  C15  C16   180.00   0.0  0
 YB4  CONST_63  H2   C14  N4   C17   180.00   0.0  0
 YB4  CONST_64  H1   C4   C3   N6      0.00   0.0  0
 YB4  CONST_65  H11  C2   C3   N6      0.00   0.0  0
 YB4  CONST_66  H28  C27  C28  C23   180.00   0.0  0
 YB4  CONST_67  H26  C25  C24  C23   180.00   0.0  0
 YB4  CONST_68  H27  C26  C25  C24   180.00   0.0  0
 YB4  CONST_69  H28  C27  C26  C25   180.00   0.0  0
 YB4  CONST_70  H26  C25  C26  C27   180.00   0.0  0
 YB4  CONST_71  H27  C26  C27  C28   180.00   0.0  0
 YB4  CONST_72  C23  N8   C7   C8    180.00   0.0  0
 YB4  CONST_81  O2   C33  N5   C1      0.00   0.0  0
 YB4  CONST_82  C34  C33  N5   C1    180.00   0.0  0
 YB4  CONST_83  C23  N8   C7   O1      0.00   0.0  0
 YB4  CONST_84  H25  N8   C7   C8      0.00   0.0  0
 YB4  CONST_85  H25  N8   C7   O1    180.00   0.0  0
 YB4  CONST_86  H12  N5   C33  C34     0.00   0.0  0
 YB4  CONST_87  H12  N5   C33  O2    180.00   0.0  0
 YB4  Var_01    C18  N6   C3   C4     49.91  30.0  2
 YB4  Var_02    C21  N6   C3   C4   -172.81  30.0  2
 YB4  Var_03    C12  C11  C15  C14  -145.78  30.0  1
 YB4  Var_04    C8   C13  C12  C11  -150.53  30.0  1
 YB4  Var_05    N1   C13  C12  C11    32.14  30.0  1
 YB4  Var_06    C16  C15  C11  C12    35.77  30.0  1
 YB4  Var_07    C19  C18  N6   C3   -165.27  30.0  1
 YB4  Var_08    C20  C21  N6   C3    166.03  30.0  1
 YB4  Var_09    C18  N6   C3   C2   -131.19  30.0  2
 YB4  Var_10    C21  N6   C3   C2      6.09  30.0  2
 YB4  Var_11    N7   C19  C18  N6    -56.98  30.0  1
 YB4  Var_12    N7   C20  C21  N6     56.85  30.0  1
 YB4  Var_13    C20  N7   C19  C18    58.94  30.0  1
 YB4  Var_14    C20  C21  N6   C18   -54.58  30.0  1
 YB4  Var_15    C21  N6   C18  C19    54.96  30.0  1
 YB4  Var_16    C21  C20  N7   C19   -59.03  30.0  1
 YB4  Var_17    C17  N2   C6   C5    -59.16  30.0  3
 YB4  Var_18    N3   C17  N2   C6     15.51  30.0  1
 YB4  Var_19    N4   C17  N2   C6   -166.04  30.0  1
 YB4  Var_20    C17  N2   C6   C1    124.29  30.0  3
 YB4  Var_21    C22  N7   C19  C18  -176.32  30.0  1
 YB4  Var_22    C22  N7   C20  C21   176.17  30.0  1
 YB4  Var_23    H4   C11  C15  C14    93.68  30.0  1
 YB4  Var_24    H5   C11  C15  C14   -23.60  30.0  1
 YB4  Var_25    H8   C12  C13  C8    -27.88  30.0  1
 YB4  Var_26    H9   C12  C13  C8     88.68  30.0  1
 YB4  Var_27    H4   C11  C12  C13    73.31  30.0  1
 YB4  Var_28    H5   C11  C12  C13  -169.78  30.0  1
 YB4  Var_29    H8   C12  C13  N1    154.80  30.0  1
 YB4  Var_30    H9   C12  C13  N1    -88.65  30.0  1
 YB4  Var_31    H13  C18  N6   C3     73.49  30.0  1
 YB4  Var_32    H14  C18  N6   C3    -45.10  30.0  1
 YB4  Var_33    H20  C21  N6   C3    -71.99  30.0  1
 YB4  Var_34    H21  C21  N6   C3     47.08  30.0  1
 YB4  Var_35    H8   C12  C11  C15  -169.58  30.0  1
 YB4  Var_36    H9   C12  C11  C15    73.10  30.0  1
 YB4  Var_37    H4   C11  C15  C16   -84.77  30.0  1
 YB4  Var_38    H5   C11  C15  C16   157.94  30.0  1
 YB4  Var_39    H15  C19  C18  N6     66.28  30.0  1
 YB4  Var_40    H16  C19  C18  N6   -176.99  30.0  1
 YB4  Var_41    H18  C20  C21  N6    -66.60  30.0  1
 YB4  Var_42    H19  C20  C21  N6    177.05  30.0  1
 YB4  Var_43    H20  C21  N6   C18    67.40  30.0  1
 YB4  Var_44    H21  C21  N6   C18  -173.53  30.0  1
 YB4  Var_45    H18  C20  N7   C19    62.86  30.0  1
 YB4  Var_46    H19  C20  N7   C19  -178.74  30.0  1
 YB4  Var_47    H13  C18  C19  N7     64.98  30.0  1
 YB4  Var_48    H14  C18  C19  N7   -178.21  30.0  1
 YB4  Var_49    H20  C21  C20  N7    -66.59  30.0  1
 YB4  Var_50    H21  C21  C20  N7    176.64  30.0  1
 YB4  Var_51    H15  C19  N7   C20   -62.84  30.0  1
 YB4  Var_52    H16  C19  N7   C20   178.55  30.0  1
 YB4  Var_53    H13  C18  N6   C21   -66.29  30.0  1
 YB4  Var_54    H14  C18  N6   C21   175.12  30.0  1
 YB4  Var_55    N8   C7   C8   C9    -17.87  30.0  2
 YB4  Var_56    O1   C7   C8   C9    161.50  30.0  2
 YB4  Var_57    N8   C7   C8   C13   164.09  30.0  2
 YB4  Var_58    O1   C7   C8   C13   -16.54  30.0  2
 YB4  Var_59    C31  C30  C28  C23   -77.63  30.0  1
 YB4  Var_60    C32  C29  C24  C23   -87.61  30.0  2
 YB4  Var_61    C32  C29  C24  C25    90.64  30.0  2
 YB4  Var_62    C31  C30  C28  C27    99.22  30.0  1
 YB4  Var_63    H10  N2   C6   C5    144.85  30.0  3
 YB4  Var_64    H10  N2   C17  N3    172.04  30.0  2
 YB4  Var_65    H10  N2   C6   C1    -31.70  30.0  3
 YB4  Var_66    H10  N2   C17  N4     -9.50  30.0  2
 YB4  Var_67    H22  C22  N7   C19   177.74  30.0  3
 YB4  Var_68    H23  C22  N7   C19   -61.60  30.0  3
 YB4  Var_69    H24  C22  N7   C19    59.09  30.0  3
 YB4  Var_70    H22  C22  N7   C20   -58.77  30.0  3
 YB4  Var_71    H23  C22  N7   C20    61.89  30.0  3
 YB4  Var_72    H24  C22  N7   C20  -177.42  30.0  3
 YB4  Var_73    H15  C19  N7   C22    61.91  30.0  1
 YB4  Var_74    H16  C19  N7   C22   -56.71  30.0  1
 YB4  Var_75    H18  C20  N7   C22   -61.94  30.0  1
 YB4  Var_76    H19  C20  N7   C22    56.45  30.0  1
 YB4  Var_77    H31  C30  C28  C23    45.56  30.0  1
 YB4  Var_78    H32  C30  C28  C23   161.82  30.0  1
 YB4  Var_79    H29  C29  C24  C23    35.20  30.0  2
 YB4  Var_80    H30  C29  C24  C23   151.70  30.0  2
 YB4  Var_81    H29  C29  C24  C25  -146.55  30.0  2
 YB4  Var_82    H30  C29  C24  C25   -30.04  30.0  2
 YB4  Var_83    H31  C30  C28  C27  -137.59  30.0  1
 YB4  Var_84    H32  C30  C28  C27   -21.33  30.0  1
 YB4  Var_85    H36  C32  C29  C24  -179.38  30.0  3
 YB4  Var_86    H37  C32  C29  C24   -59.61  30.0  3
 YB4  Var_87    H38  C32  C29  C24    60.46  30.0  3
 YB4  Var_88    H33  C31  C30  C28  -179.18  30.0  3
 YB4  Var_89    H34  C31  C30  C28   -59.43  30.0  3
 YB4  Var_90    H35  C31  C30  C28    60.84  30.0  3
 YB4  Var_91    C35  C34  C33  N5    -98.69  30.0  3
 YB4  Var_92    C35  C34  C33  O2     77.75  30.0  3
 YB4  Var_93    H39  C34  C33  N5     23.40  30.0  3
 YB4  Var_94    H40  C34  C33  N5    141.23  30.0  3
 YB4  Var_95    H41  C35  C34  C33  -178.72  30.0  3
 YB4  Var_96    H42  C35  C34  C33   -58.97  30.0  3
 YB4  Var_97    H43  C35  C34  C33    61.63  30.0  3
 YB4  Var_98    H39  C34  C33  O2   -160.16  30.0  3
 YB4  Var_99    H40  C34  C33  O2    -42.33  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
 YB4  plan-1  C4   0.020
 YB4  plan-1  C5   0.020
 YB4  plan-1  C6   0.020
 YB4  plan-1  N2   0.020
 YB4  plan-1  C3   0.020
 YB4  plan-1  C1   0.020
 YB4  plan-1  C2   0.020
 YB4  plan-1  N5   0.020
 YB4  plan-1  N6   0.020
 YB4  plan-1  H1   0.020
 YB4  plan-1  H3   0.020
 YB4  plan-1  H11  0.020
 YB4  plan-2  C8   0.020
 YB4  plan-2  C9   0.020
 YB4  plan-2  C10  0.020
 YB4  plan-2  C12  0.020
 YB4  plan-2  C13  0.020
 YB4  plan-2  N1   0.020
 YB4  plan-2  C16  0.020
 YB4  plan-2  H6   0.020
 YB4  plan-2  H7   0.020
 YB4  plan-2  C7   0.020
 YB4  plan-3  C14  0.020
 YB4  plan-3  C11  0.020
 YB4  plan-3  N1   0.020
 YB4  plan-3  N2   0.020
 YB4  plan-3  N3   0.020
 YB4  plan-3  C15  0.020
 YB4  plan-3  C16  0.020
 YB4  plan-3  C17  0.020
 YB4  plan-3  N4   0.020
 YB4  plan-3  H2   0.020
 YB4  plan-4  N8   0.020
 YB4  plan-4  C23  0.020
 YB4  plan-4  C24  0.020
 YB4  plan-4  C25  0.020
 YB4  plan-4  C26  0.020
 YB4  plan-4  C27  0.020
 YB4  plan-4  C28  0.020
 YB4  plan-4  C29  0.020
 YB4  plan-4  C30  0.020
 YB4  plan-4  H26  0.020
 YB4  plan-4  H27  0.020
 YB4  plan-4  H28  0.020
 YB4  plan-5  C1   0.020
 YB4  plan-5  N5   0.020
 YB4  plan-5  C33  0.020
 YB4  plan-5  C34  0.020
 YB4  plan-5  O2   0.020
 YB4  plan-5  H12  0.020
 YB4  plan-6  C8   0.020
 YB4  plan-6  N8   0.020
 YB4  plan-6  O1   0.020
 YB4  plan-6  C23  0.020
 YB4  plan-6  H25  0.020
 YB4  plan-6  C7   0.020

