# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:13:48 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
#
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
 EYQ  EYQ  ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide  ligand  65  34  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EYQ
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
 EYQ  C1   C  CH3   0  -0.780  -3.4165   4.1185   0.8018
 EYQ  C2   C  CR6   0  -0.010  -3.9917   2.7586   0.5679
 EYQ  C3   C  CR16  0  -0.064  -5.3623   2.5816   0.6332
 EYQ  C5   C  CR6   0   0.587  -5.2100   0.4109   0.1472
 EYQ  C7   C  CR6   0   0.244  -3.2540   1.5960   0.2582
 EYQ  C8   C  CR5   0  -0.075  -1.8087   1.5379   0.1190
 EYQ  N10  N  NR15  0  -0.684   0.3659   2.0584   0.2164
 EYQ  C12  C  CR56  0   0.330   0.3094   0.8240  -0.3669
 EYQ  C15  C  CR16  0  -0.263  -0.3177  -1.6046  -1.4509
 EYQ  C16  C  CR16  0  -0.322   1.0206  -1.1973  -1.3812
 EYQ  C17  C  CR6   0   0.312   1.3541   0.0287  -0.8389
 EYQ  C19  C  C     0   0.553   3.6856  -0.1426  -0.1140
 EYQ  O20  O  O     0  -0.457   3.5296  -1.2133   0.4388
 EYQ  C21  C  CH1   0  -0.226   5.0028   0.6319  -0.1192
 EYQ  C23  C  CH3   0  -0.681   4.9238   1.7875   0.8902
 EYQ  C30  C  CH3   0  -0.518   9.7139  -2.3307   0.7523
 EYQ  C32  C  C     0   0.585  -7.0555  -1.2519  -0.0909
 EYQ  C34  C  CH1   0  -0.437  -7.2138  -2.6970  -0.4030
 EYQ  C35  C  CH2   0  -0.463  -8.3448  -3.4373   0.2646
 EYQ  C36  C  CH2   0  -0.464  -8.4382  -3.1117  -1.1789
 EYQ  N4   N  N     0  -0.423  -5.9954   1.4309   0.4343
 EYQ  N6   N  N     0  -0.505  -3.8910   0.4429   0.0510
 EYQ  C9   C  CR15  0  -0.044  -0.8810   2.4850   0.5029
 EYQ  C13  C  CR56  0   0.063  -1.0444   0.4438  -0.4418
 EYQ  C14  C  CR16  0  -0.378  -1.3495  -0.8053  -0.9970
 EYQ  N18  N  NH1   0  -0.757   2.6792   0.5014  -0.7626
 EYQ  N24  N  NT    0  -0.423   6.1292  -0.2653   0.0420
 EYQ  C25  C  CH2   0  -0.292   7.3329   0.2038  -0.6192
 EYQ  C26  C  CH2   0  -0.280   8.3839  -0.8905  -0.6198
 EYQ  N27  N  NT    0  -0.412   8.6912  -1.3110   0.7322
 EYQ  C28  C  CH2   0  -0.278   7.4847  -1.7532   1.4032
 EYQ  C29  C  CH2   0  -0.295   6.4377  -0.6558   1.4063
 EYQ  N31  N  NH1   0  -0.739  -5.7483  -0.8448  -0.0880
 EYQ  O33  O  O     0  -0.453  -8.0004  -0.5236   0.1337
 EYQ  H1   H  HCH3  0   0.253  -2.8441   4.1692   1.7298
 EYQ  H2   H  HCH3  0   0.252  -2.7586   4.4313  -0.0108
 EYQ  H3   H  HCH3  0   0.267  -4.2147   4.8557   0.8783
 EYQ  H4   H  HCR6  0   0.265  -5.9948   3.4353   0.8576
 EYQ  H5   H  HNR5  0   0.414   1.2045   2.5746   0.4265
 EYQ  H6   H  HCR6  0   0.253  -0.5468  -2.5705  -1.8815
 EYQ  H7   H  HCR6  0   0.262   1.7990  -1.8415  -1.7672
 EYQ  H8   H  HCH1  0   0.266   5.1028   1.0760  -1.1150
 EYQ  H9   H  HCH3  0   0.239   4.1458   2.4997   0.6150
 EYQ  H10  H  HCH3  0   0.239   4.7100   1.4335   1.8988
 EYQ  H11  H  HCH3  0   0.250   5.8662   2.3352   0.9152
 EYQ  H12  H  HCH3  0   0.232  10.6195  -1.9642   0.2667
 EYQ  H13  H  HCH3  0   0.232   9.9683  -2.5877   1.7818
 EYQ  H14  H  HCH3  0   0.190   9.4105  -3.2576   0.2401
 EYQ  H15  H  HCH1  0   0.285  -6.3070  -3.2613  -0.5865
 EYQ  H16  H  HCH2  0   0.266  -8.1461  -4.4599   0.5559
 EYQ  H17  H  HCH2  0   0.260  -8.9623  -2.8778   0.9551
 EYQ  H18  H  HCH2  0   0.261  -9.1185  -2.3259  -1.4803
 EYQ  H19  H  HCH2  0   0.266  -8.3091  -3.9050  -1.9023
 EYQ  H20  H  HCR5  0   0.299  -1.0103   3.4346   0.9903
 EYQ  H21  H  HCR6  0   0.257  -2.3719  -1.1423  -1.0662
 EYQ  H22  H  HNH1  0   0.411   2.8921   1.3667  -1.2364
 EYQ  H24  H  HCH2  0   0.239   7.0984   0.4661  -1.6531
 EYQ  H25  H  HCH2  0   0.194   7.7532   1.1045  -0.1409
 EYQ  H26  H  HCH2  0   0.186   8.0215  -1.7339  -1.2344
 EYQ  H27  H  HCH2  0   0.234   9.2936  -0.5140  -1.0943
 EYQ  H29  H  HCH2  0   0.186   7.0625  -2.6551   0.9253
 EYQ  H30  H  HCH2  0   0.232   7.7275  -2.0185   2.4353
 EYQ  H31  H  HCH2  0   0.197   6.8187   0.1904   2.0003
 EYQ  H32  H  HCH2  0   0.245   5.5407  -1.0249   1.9003
 EYQ  H33  H  HNH1  0   0.417  -5.0500  -1.5451  -0.2887

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
 EYQ  C36  C35  single    1.483  0.020  1.483
 EYQ  C36  C34  single    1.508  0.020  1.508
 EYQ  C35  C34  single    1.508  0.020  1.508
 EYQ  C34  C32  single    1.487  0.020  1.487
 EYQ  O33  C32  double    1.214  0.020  1.214
 EYQ  C32  N31  single    1.369  0.020  1.369
 EYQ  N31  C5   single    1.386  0.020  1.386
 EYQ  C15  C14  aromatic  1.382  0.020  1.382
 EYQ  C15  C16  aromatic  1.401  0.020  1.401
 EYQ  C14  C13  aromatic  1.401  0.020  1.401
 EYQ  C5   N4   aromatic  1.319  0.020  1.319
 EYQ  C5   N6   aromatic  1.323  0.020  1.323
 EYQ  N4   C3   aromatic  1.328  0.020  1.328
 EYQ  C16  C17  aromatic  1.381  0.020  1.381
 EYQ  N6   C7   aromatic  1.334  0.020  1.334
 EYQ  C3   C2   aromatic  1.384  0.020  1.384
 EYQ  C13  C8   aromatic  1.448  0.020  1.448
 EYQ  C13  C12  aromatic  1.408  0.020  1.408
 EYQ  C7   C2   aromatic  1.411  0.020  1.411
 EYQ  C7   C8   single    1.453  0.020  1.453
 EYQ  C2   C1   single    1.495  0.020  1.495
 EYQ  O20  C19  double    1.215  0.020  1.215
 EYQ  C17  C12  aromatic  1.395  0.020  1.395
 EYQ  C17  N18  single    1.409  0.020  1.409
 EYQ  C8   C9   aromatic  1.380  0.020  1.380
 EYQ  C12  N10  aromatic  1.366  0.020  1.366
 EYQ  C19  N18  single    1.359  0.020  1.359
 EYQ  C19  C21  single    1.528  0.020  1.528
 EYQ  C23  C21  single    1.536  0.020  1.536
 EYQ  C9   N10  aromatic  1.349  0.020  1.349
 EYQ  C21  N24  single    1.449  0.020  1.449
 EYQ  N24  C25  single    1.451  0.020  1.451
 EYQ  N24  C29  single    1.452  0.020  1.452
 EYQ  C25  C26  single    1.517  0.020  1.517
 EYQ  C29  C28  single    1.517  0.020  1.517
 EYQ  C26  N27  single    1.449  0.020  1.449
 EYQ  C28  N27  single    1.450  0.020  1.450
 EYQ  N27  C30  single    1.444  0.020  1.444
 EYQ  C1   H1   single    0.970  0.020  1.090
 EYQ  C1   H2   single    0.970  0.020  1.090
 EYQ  C1   H3   single    0.970  0.020  1.090
 EYQ  C3   H4   single    0.930  0.020  1.080
 EYQ  N10  H5   single    0.860  0.020  1.020
 EYQ  C15  H6   single    0.930  0.020  1.080
 EYQ  C16  H7   single    0.930  0.020  1.080
 EYQ  C21  H8   single    0.970  0.020  1.090
 EYQ  C23  H9   single    0.970  0.020  1.090
 EYQ  C23  H10  single    0.970  0.020  1.090
 EYQ  C23  H11  single    0.970  0.020  1.090
 EYQ  C30  H12  single    0.970  0.020  1.090
 EYQ  C30  H13  single    0.970  0.020  1.090
 EYQ  C30  H14  single    0.970  0.020  1.090
 EYQ  C34  H15  single    0.970  0.020  1.090
 EYQ  C35  H16  single    0.970  0.020  1.090
 EYQ  C35  H17  single    0.970  0.020  1.090
 EYQ  C36  H18  single    0.970  0.020  1.090
 EYQ  C36  H19  single    0.970  0.020  1.090
 EYQ  C9   H20  single    0.930  0.020  1.080
 EYQ  C14  H21  single    0.930  0.020  1.080
 EYQ  N18  H22  single    0.860  0.020  1.020
 EYQ  C25  H24  single    0.970  0.020  1.090
 EYQ  C25  H25  single    0.970  0.020  1.090
 EYQ  C26  H26  single    0.970  0.020  1.090
 EYQ  C26  H27  single    0.970  0.020  1.090
 EYQ  C28  H29  single    0.970  0.020  1.090
 EYQ  C28  H30  single    0.970  0.020  1.090
 EYQ  C29  H31  single    0.970  0.020  1.090
 EYQ  C29  H32  single    0.970  0.020  1.090
 EYQ  N31  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
 EYQ  H3   C1   H2   107.47  3.000
 EYQ  H3   C1   H1   107.04  3.000
 EYQ  H2   C1   H1   107.67  3.000
 EYQ  H3   C1   C2   110.17  3.000
 EYQ  H2   C1   C2   112.10  3.000
 EYQ  H1   C1   C2   112.15  3.000
 EYQ  C7   C2   C3   115.01  3.000
 EYQ  C7   C2   C1   125.63  3.000
 EYQ  C3   C2   C1   119.35  3.000
 EYQ  H4   C3   N4   115.74  3.000
 EYQ  H4   C3   C2   119.09  3.000
 EYQ  N4   C3   C2   125.17  3.000
 EYQ  N31  C5   N6   113.37  3.000
 EYQ  N6   C5   N4   126.22  3.000
 EYQ  N31  C5   N4   120.41  3.000
 EYQ  N6   C7   C8   115.19  3.000
 EYQ  C8   C7   C2   125.02  3.000
 EYQ  N6   C7   C2   119.78  3.000
 EYQ  C13  C8   C9   105.76  3.000
 EYQ  C9   C8   C7   127.90  3.000
 EYQ  C13  C8   C7   126.33  3.000
 EYQ  H5   N10  C9   124.30  3.000
 EYQ  H5   N10  C12  125.92  3.000
 EYQ  C9   N10  C12  109.77  3.000
 EYQ  C13  C12  C17  123.23  3.000
 EYQ  C17  C12  N10  128.93  3.000
 EYQ  C13  C12  N10  107.84  3.000
 EYQ  H6   C15  C14  119.27  3.000
 EYQ  H6   C15  C16  118.79  3.000
 EYQ  C14  C15  C16  121.93  3.000
 EYQ  H7   C16  C17  119.67  3.000
 EYQ  H7   C16  C15  119.78  3.000
 EYQ  C17  C16  C15  120.55  3.000
 EYQ  N18  C17  C16  123.10  3.000
 EYQ  N18  C17  C12  119.64  3.000
 EYQ  C16  C17  C12  117.25  3.000
 EYQ  N18  C19  C21  113.35  3.000
 EYQ  C21  C19  O20  123.98  3.000
 EYQ  N18  C19  O20  122.65  3.000
 EYQ  H8   C21  N24  106.34  3.000
 EYQ  H8   C21  C23  107.29  3.000
 EYQ  N24  C21  C23  115.63  3.000
 EYQ  H8   C21  C19  106.70  3.000
 EYQ  N24  C21  C19  110.85  3.000
 EYQ  C23  C21  C19  109.55  3.000
 EYQ  H11  C23  H10  108.15  3.000
 EYQ  H11  C23  H9   107.12  3.000
 EYQ  H10  C23  H9   107.80  3.000
 EYQ  H11  C23  C21  110.39  3.000
 EYQ  H10  C23  C21  111.94  3.000
 EYQ  H9   C23  C21  111.24  3.000
 EYQ  H14  C30  H13  107.74  3.000
 EYQ  H14  C30  H12  107.71  3.000
 EYQ  H13  C30  H12  107.79  3.000
 EYQ  H14  C30  N27  113.11  3.000
 EYQ  H13  C30  N27  110.15  3.000
 EYQ  H12  C30  N27  110.14  3.000
 EYQ  O33  C32  N31  124.36  3.000
 EYQ  N31  C32  C34  113.02  3.000
 EYQ  O33  C32  C34  122.62  3.000
 EYQ  H15  C34  C36  116.69  3.000
 EYQ  H15  C34  C35  116.55  3.000
 EYQ  C36  C34  C35   58.91  3.000
 EYQ  H15  C34  C32  116.91  3.000
 EYQ  C35  C34  C32  117.66  3.000
 EYQ  C36  C34  C32  117.50  3.000
 EYQ  H17  C35  H16  114.94  3.000
 EYQ  H17  C35  C36  118.14  3.000
 EYQ  H16  C35  C36  118.78  3.000
 EYQ  H17  C35  C34  117.17  3.000
 EYQ  H16  C35  C34  116.47  3.000
 EYQ  C36  C35  C34   60.55  3.000
 EYQ  H19  C36  H18  114.92  3.000
 EYQ  H19  C36  C35  118.86  3.000
 EYQ  H18  C36  C35  118.05  3.000
 EYQ  H19  C36  C34  116.69  3.000
 EYQ  H18  C36  C34  117.01  3.000
 EYQ  C35  C36  C34   60.55  3.000
 EYQ  C5   N4   C3   114.75  3.000
 EYQ  C7   N6   C5   119.07  3.000
 EYQ  H20  C9   N10  119.14  3.000
 EYQ  H20  C9   C8   130.64  3.000
 EYQ  N10  C9   C8   110.19  3.000
 EYQ  C14  C13  C12  118.12  3.000
 EYQ  C12  C13  C8   106.43  3.000
 EYQ  C14  C13  C8   135.45  3.000
 EYQ  H21  C14  C13  120.70  3.000
 EYQ  H21  C14  C15  120.40  3.000
 EYQ  C13  C14  C15  118.91  3.000
 EYQ  H22  N18  C19  118.29  3.000
 EYQ  H22  N18  C17  117.43  3.000
 EYQ  C19  N18  C17  124.27  3.000
 EYQ  C29  N24  C25  109.80  3.000
 EYQ  C29  N24  C21  115.86  3.000
 EYQ  C25  N24  C21  113.20  3.000
 EYQ  H25  C25  H24  107.23  3.000
 EYQ  H25  C25  C26  108.97  3.000
 EYQ  H24  C25  C26  108.76  3.000
 EYQ  H25  C25  N24  112.48  3.000
 EYQ  H24  C25  N24  109.33  3.000
 EYQ  C26  C25  N24  109.97  3.000
 EYQ  H27  C26  H26  107.13  3.000
 EYQ  H27  C26  N27  109.18  3.000
 EYQ  H26  C26  N27  111.54  3.000
 EYQ  H27  C26  C25  109.17  3.000
 EYQ  H26  C26  C25  108.88  3.000
 EYQ  N27  C26  C25  110.85  3.000
 EYQ  C28  N27  C26  110.11  3.000
 EYQ  C28  N27  C30  111.56  3.000
 EYQ  C26  N27  C30  111.60  3.000
 EYQ  H30  C28  H29  107.18  3.000
 EYQ  H30  C28  C29  109.09  3.000
 EYQ  H29  C28  C29  109.14  3.000
 EYQ  H30  C28  N27  109.04  3.000
 EYQ  H29  C28  N27  111.53  3.000
 EYQ  C29  C28  N27  110.78  3.000
 EYQ  H32  C29  H31  107.50  3.000
 EYQ  H32  C29  C28  108.93  3.000
 EYQ  H31  C29  C28  108.55  3.000
 EYQ  H32  C29  N24  110.03  3.000
 EYQ  H31  C29  N24  111.93  3.000
 EYQ  C28  C29  N24  109.83  3.000
 EYQ  H33  N31  C32  116.99  3.000
 EYQ  H33  N31  C5   113.18  3.000
 EYQ  C32  N31  C5   129.82  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
 EYQ  CONST_01  C5   N4   C3   C2      0.00   0.0  0
 EYQ  CONST_02  C5   N6   C7   C2      0.00   0.0  0
 EYQ  CONST_03  C13  C8   C7   C2    180.00   0.0  0
 EYQ  CONST_04  C9   C8   C7   C2      0.00   0.0  0
 EYQ  CONST_05  N6   C5   N4   C3      0.00   0.0  0
 EYQ  CONST_06  N6   C7   C2   C3      0.00   0.0  0
 EYQ  CONST_07  C8   C7   C2   C3    180.00   0.0  0
 EYQ  CONST_08  C8   C7   N6   C5    180.00   0.0  0
 EYQ  CONST_09  N4   C5   N6   C7      0.00   0.0  0
 EYQ  CONST_10  N4   C3   C2   C7      0.00   0.0  0
 EYQ  CONST_11  C14  C13  C8   C7      0.00   0.0  0
 EYQ  CONST_12  C12  C13  C8   C7    180.00   0.0  0
 EYQ  CONST_13  N10  C9   C8   C7    180.00   0.0  0
 EYQ  CONST_14  C15  C14  C13  C8    180.00   0.0  0
 EYQ  CONST_15  C17  C12  C13  C8    180.00   0.0  0
 EYQ  CONST_16  N10  C12  C13  C8      0.00   0.0  0
 EYQ  CONST_17  C12  N10  C9   C8      0.00   0.0  0
 EYQ  CONST_18  C14  C13  C12  N10   180.00   0.0  0
 EYQ  CONST_19  C16  C17  C12  N10   180.00   0.0  0
 EYQ  CONST_20  C13  C8   C9   N10     0.00   0.0  0
 EYQ  CONST_21  C15  C14  C13  C12     0.00   0.0  0
 EYQ  CONST_22  C9   C8   C13  C12     0.00   0.0  0
 EYQ  CONST_23  C15  C16  C17  C12     0.00   0.0  0
 EYQ  CONST_24  C13  C14  C15  C16     0.00   0.0  0
 EYQ  CONST_25  C13  C12  C17  C16     0.00   0.0  0
 EYQ  CONST_26  C14  C15  C16  C17     0.00   0.0  0
 EYQ  CONST_27  C14  C13  C12  C17     0.00   0.0  0
 EYQ  CONST_28  C9   N10  C12  C17   180.00   0.0  0
 EYQ  CONST_29  C13  C8   C7   N6      0.00   0.0  0
 EYQ  CONST_30  C9   C8   C7   N6    180.00   0.0  0
 EYQ  CONST_31  C14  C13  C8   C9    180.00   0.0  0
 EYQ  CONST_32  C13  C12  N10  C9      0.00   0.0  0
 EYQ  CONST_33  N4   C3   C2   C1    180.00   0.0  0
 EYQ  CONST_34  N6   C7   C2   C1    180.00   0.0  0
 EYQ  CONST_35  C8   C7   C2   C1      0.00   0.0  0
 EYQ  CONST_36  N31  C5   N4   C3    180.00   0.0  0
 EYQ  CONST_37  N31  C5   N6   C7    180.00   0.0  0
 EYQ  CONST_38  N18  C17  C12  N10     0.00   0.0  0
 EYQ  CONST_39  N18  C17  C16  C15   180.00   0.0  0
 EYQ  CONST_40  N18  C17  C12  C13   180.00   0.0  0
 EYQ  CONST_41  H4   C3   N4   C5    180.00   0.0  0
 EYQ  CONST_42  H20  C9   C8   C7      0.00   0.0  0
 EYQ  CONST_43  H21  C14  C13  C8      0.00   0.0  0
 EYQ  CONST_44  H5   N10  C9   C8    180.00   0.0  0
 EYQ  CONST_45  H7   C16  C17  C12   180.00   0.0  0
 EYQ  CONST_46  H6   C15  C16  C17   180.00   0.0  0
 EYQ  CONST_47  C34  C32  N31  C5    180.00   0.0  0
 EYQ  CONST_50  N4   C5   N31  C32     0.00   0.0  0
 EYQ  CONST_51  N6   C5   N31  C32   180.00   0.0  0
 EYQ  CONST_53  H33  N31  C5   N4    180.00   0.0  0
 EYQ  CONST_54  O33  C32  N31  C5      0.00   0.0  0
 EYQ  CONST_55  O20  C19  N18  C17     0.00   0.0  0
 EYQ  CONST_56  C21  C19  N18  C17   180.00   0.0  0
 EYQ  Var_01    N27  C26  C25  N24   -58.06  30.0  1
 EYQ  Var_02    N27  C28  C29  N24    58.44  30.0  1
 EYQ  Var_03    C28  C29  N24  C25   -59.10  30.0  1
 EYQ  Var_04    C28  N27  C26  C25    56.91  30.0  1
 EYQ  Var_05    C29  N24  C25  C26    58.93  30.0  1
 EYQ  Var_06    C29  C28  N27  C26   -57.13  30.0  1
 EYQ  Var_07    C35  C36  C34  C32  -107.29  30.0  1
 EYQ  Var_08    H16  C35  C36  C34  -105.89  30.0  1
 EYQ  Var_09    O33  C32  C34  C35   -33.59  30.0  3
 EYQ  Var_10    H1   C1   C2   C3    111.86  30.0  2
 EYQ  Var_11    H12  C30  N27  C26    57.92  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
 EYQ  chir_01  C21  C19  C23  N24  negativ
 EYQ  chir_02  C34  C36  C35  C32  both

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
 EYQ  plan-1  C5   0.020
 EYQ  plan-1  C32  0.020
 EYQ  plan-1  C34  0.020
 EYQ  plan-1  N31  0.020
 EYQ  plan-1  O33  0.020
 EYQ  plan-1  H33  0.020
 EYQ  plan-2  C1   0.020
 EYQ  plan-2  C2   0.020
 EYQ  plan-2  C3   0.020
 EYQ  plan-2  C5   0.020
 EYQ  plan-2  C7   0.020
 EYQ  plan-2  C8   0.020
 EYQ  plan-2  N4   0.020
 EYQ  plan-2  N6   0.020
 EYQ  plan-2  N31  0.020
 EYQ  plan-2  H4   0.020
 EYQ  plan-3  C17  0.020
 EYQ  plan-3  C19  0.020
 EYQ  plan-3  O20  0.020
 EYQ  plan-3  C21  0.020
 EYQ  plan-3  N18  0.020
 EYQ  plan-3  H22  0.020
 EYQ  plan-4  C7   0.020
 EYQ  plan-4  C8   0.020
 EYQ  plan-4  N10  0.020
 EYQ  plan-4  C12  0.020
 EYQ  plan-4  C15  0.020
 EYQ  plan-4  C16  0.020
 EYQ  plan-4  C17  0.020
 EYQ  plan-4  C9   0.020
 EYQ  plan-4  C13  0.020
 EYQ  plan-4  C14  0.020
 EYQ  plan-4  N18  0.020
 EYQ  plan-4  H5   0.020
 EYQ  plan-4  H6   0.020
 EYQ  plan-4  H7   0.020
 EYQ  plan-4  H20  0.020
 EYQ  plan-4  H21  0.020

