# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 06:57:49 2021
#   Inital geometry file: a 201 line input string
#   Ligand name: ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
#
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
 OQ8  OQ8  ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide  ligand  86  46  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OQ8
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
 OQ8  C4   C  CH2   0  -0.354  -11.7304   -1.9786  16.8835
 OQ8  C5   C  CR6   0   0.117  -10.6178   -3.0005  17.0022
 OQ8  C6   C  CR6   0  -0.299   -9.8287   -3.4389  15.9343
 OQ8  N1   N  NT    0  -0.391  -11.9749   -1.2902  18.1289
 OQ8  C7   C  CT    0   0.974  -10.0162   -2.8694  14.5562
 OQ8  C8   C  CR16  0  -0.251  -10.3875   -3.5930  18.2404
 OQ8  C9   C  CR16  0  -0.289   -9.4100   -4.5500  18.4228
 OQ8  C10  C  CR6   0   0.290   -8.6181   -4.9658  17.3567
 OQ8  C11  C  CR16  0  -0.239   -8.8418   -4.4042  16.1040
 OQ8  C12  C  C     0   0.519   -6.5713   -6.2749  16.8558
 OQ8  N3   N  N     0  -0.467   -0.5715  -10.0404  14.0218
 OQ8  C13  C  CR6   0  -0.142   -5.7600   -7.4063  17.3905
 OQ8  C14  C  CR16  0  -0.200   -6.3101   -8.4584  18.1145
 OQ8  C15  C  CR16  0  -0.327   -5.5056   -9.4951  18.5602
 OQ8  N4   N  N     0  -0.470   -0.4768   -8.8499  16.0781
 OQ8  O2   O  O     0  -0.448   -6.2575   -5.6969  15.8330
 OQ8  F2   F  F     0  -0.290   -9.6531   -1.5786  14.4948
 OQ8  F1   F  F     0  -0.268  -11.2940   -2.9332  14.1545
 OQ8  F    F  F     0  -0.258   -9.2966   -3.5085  13.6302
 OQ8  C2   C  CH2   0  -0.301  -10.9284   -0.3361  18.4405
 OQ8  C1   C  CH2   0  -0.286  -11.1897    0.3231  19.7796
 OQ8  N    N  NT    0  -0.459  -12.4783    0.9842  19.7873
 OQ8  C31  C  CH2   0  -0.290  -12.7058    1.6887  21.0358
 OQ8  C32  C  CH3   0  -0.697  -13.9016    2.6251  20.9942
 OQ8  C3   C  CH2   0  -0.270  -13.2693   -0.6372  18.1413
 OQ8  C    C  CH2   0  -0.291  -13.5229    0.0275  19.4802
 OQ8  C18  C  CR16  0  -0.299   -4.3987   -7.4217  17.1045
 OQ8  C17  C  CR6   0   0.355   -3.6148   -8.4582  17.5681
 OQ8  C16  C  CR6   0   0.055   -4.1396   -9.5204  18.3026
 OQ8  C30  C  CH3   0  -0.679   -3.2673  -10.6356  18.7889
 OQ8  O    O  O2    0  -0.533   -2.2590   -8.4190  17.3286
 OQ8  C19  C  CR6   0   0.514   -1.7775   -8.9790  16.2085
 OQ8  C22  C  CR6   0   0.577    0.0769   -9.3857  14.9917
 OQ8  C21  C  CR16  0  -0.001   -1.8779  -10.1472  14.1856
 OQ8  C20  C  CR16  0  -0.408   -2.5700   -9.6359  15.2692
 OQ8  N5   N  NH1   0  -0.673    1.4118   -9.2654  14.8507
 OQ8  C23  C  CH1   0  -0.058    2.2558   -8.5381  15.7557
 OQ8  C26  C  CH2   0  -0.516    3.7383   -8.7902  15.5045
 OQ8  C25  C  CH2   0  -0.291    4.4164   -7.6378  16.2349
 OQ8  N6   N  NT    0  -0.331    3.4270   -6.5693  16.1803
 OQ8  C24  C  CH2   0  -0.306    2.1540   -7.0122  15.6496
 OQ8  C27  C  C     0   0.493    3.7338   -5.3194  16.6015
 OQ8  O1   O  O     0  -0.637    4.8351   -5.0561  17.0461
 OQ8  C28  C  CH2   0  -0.542    2.6316   -4.2835  16.4830
 OQ8  C29  C  CH3   0  -0.630    3.0798   -2.8958  16.9049
 OQ8  H1   H  HCH2  0   0.261  -11.5384   -1.2621  16.0733
 OQ8  H2   H  HCH2  0   0.214  -12.6474   -2.5072  16.6040
 OQ8  H4   H  HCR6  0   0.242  -10.9870   -3.2780  19.0838
 OQ8  H5   H  HNH1  0   0.390   -7.7185   -6.3811  18.5155
 OQ8  H6   H  HCR6  0   0.260   -9.2651   -4.9727  19.4099
 OQ8  H7   H  HCR6  0   0.282   -8.2491   -4.7216  15.2636
 OQ8  H8   H  HCR6  0   0.285   -7.3717   -8.5070  18.3186
 OQ8  H9   H  HCR6  0   0.259   -5.9554  -10.3086  19.1135
 OQ8  H10  H  HCH2  0   0.216   -9.9654   -0.8491  18.4824
 OQ8  H11  H  HCH2  0   0.210  -10.8469    0.4395  17.6587
 OQ8  H12  H  HCH2  0   0.190  -11.1097   -0.4392  20.5748
 OQ8  H13  H  HCH2  0   0.233  -10.4066    1.0622  19.9657
 OQ8  H15  H  HCH2  0   0.233  -12.8156    0.9879  21.8810
 OQ8  H16  H  HCH2  0   0.245  -11.8104    2.2798  21.2447
 OQ8  H17  H  HCH3  0   0.189  -13.9346    3.2228  21.9046
 OQ8  H18  H  HCH3  0   0.235  -13.8315    3.3051  20.1452
 OQ8  H19  H  HCH3  0   0.254  -14.8502    2.0934  20.9272
 OQ8  H20  H  HCH2  0   0.274  -13.3562    0.1191  17.3425
 OQ8  H21  H  HCH2  0   0.126  -14.0482   -1.3826  17.9652
 OQ8  H22  H  HCH2  0   0.249  -14.4875    0.5339  19.4290
 OQ8  H23  H  HCH2  0   0.197  -13.6066   -0.7482  20.2617
 OQ8  H24  H  HCR6  0   0.295   -3.9476   -6.6164  16.5400
 OQ8  H25  H  HCH3  0   0.299   -2.4452  -10.2629  19.4000
 OQ8  H26  H  HCH3  0   0.250   -3.8404  -11.3398  19.3883
 OQ8  H27  H  HCH3  0   0.233   -2.8259  -11.1930  17.9610
 OQ8  H28  H  HCR6  0   0.294   -2.4174  -10.6740  13.4060
 OQ8  H29  H  HCR6  0   0.304   -3.6402   -9.7408  15.3561
 OQ8  H30  H  HNH1  0   0.400    1.7982   -9.6078  13.9876
 OQ8  H31  H  HCH1  0   0.247    2.0082   -8.8293  16.7799
 OQ8  H32  H  HCH2  0   0.287    4.0704   -9.7651  15.8595
 OQ8  H33  H  HCH2  0   0.268    3.9492   -8.7338  14.4317
 OQ8  H34  H  HCH2  0   0.265    4.6449   -7.9000  17.2714
 OQ8  H35  H  HCH2  0   0.273    5.3523   -7.3361  15.7646
 OQ8  H36  H  HCH2  0   0.230    2.0179   -6.7189  14.6010
 OQ8  H37  H  HCH2  0   0.287    1.3074   -6.6264  16.2176
 OQ8  H38  H  HCH2  0   0.205    2.2628   -4.2661  15.4524
 OQ8  H39  H  HCH2  0   0.265    1.7776   -4.6026  17.0897
 OQ8  H40  H  HCH3  0   0.238    2.2581   -2.1882  16.7994
 OQ8  H41  H  HCH3  0   0.176    3.4068   -2.8802  17.9428
 OQ8  H42  H  HCH3  0   0.238    3.9089   -2.5408  16.2951
 OQ8  N2   N  NH1   0  -0.803   -7.6611   -5.9549  17.6042

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
 OQ8  N3   C21  aromatic  1.321  0.020  1.321
 OQ8  N3   C22  aromatic  1.338  0.020  1.338
 OQ8  F    C7   single    1.336  0.020  1.336
 OQ8  C21  C20  aromatic  1.384  0.020  1.384
 OQ8  F1   C7   single    1.341  0.020  1.341
 OQ8  N5   C22  single    1.348  0.020  1.348
 OQ8  N5   C23  single    1.435  0.020  1.435
 OQ8  C7   F2   single    1.342  0.020  1.342
 OQ8  C7   C6   single    1.503  0.020  1.503
 OQ8  C22  N4   aromatic  1.332  0.020  1.332
 OQ8  C26  C23  single    1.525  0.020  1.525
 OQ8  C26  C25  single    1.524  0.020  1.524
 OQ8  C20  C19  aromatic  1.394  0.020  1.394
 OQ8  C24  C23  single    1.533  0.020  1.533
 OQ8  C24  N6   single    1.448  0.020  1.448
 OQ8  N4   C19  aromatic  1.314  0.020  1.314
 OQ8  C25  N6   single    1.457  0.020  1.457
 OQ8  N6   C27  single    1.354  0.020  1.354
 OQ8  C6   C11  aromatic  1.391  0.020  1.391
 OQ8  C6   C5   aromatic  1.398  0.020  1.398
 OQ8  C19  O    single    1.342  0.020  1.342
 OQ8  O2   C12  double    1.216  0.020  1.216
 OQ8  C11  C10  aromatic  1.391  0.020  1.391
 OQ8  C27  C28  single    1.517  0.020  1.517
 OQ8  C27  O1   double    1.216  0.020  1.216
 OQ8  C28  C29  single    1.518  0.020  1.518
 OQ8  C4   C5   single    1.515  0.020  1.515
 OQ8  C4   N1   single    1.444  0.020  1.444
 OQ8  C5   C8   aromatic  1.392  0.020  1.392
 OQ8  C12  C13  single    1.491  0.020  1.491
 OQ8  C12  N2   single    1.360  0.020  1.360
 OQ8  O    C17  single    1.377  0.020  1.377
 OQ8  C18  C17  aromatic  1.380  0.020  1.380
 OQ8  C18  C13  aromatic  1.391  0.020  1.391
 OQ8  C10  N2   single    1.398  0.020  1.398
 OQ8  C10  C9   aromatic  1.392  0.020  1.392
 OQ8  C17  C16  aromatic  1.394  0.020  1.394
 OQ8  C13  C14  aromatic  1.391  0.020  1.391
 OQ8  C3   N1   single    1.450  0.020  1.450
 OQ8  C3   C    single    1.516  0.020  1.516
 OQ8  N1   C2   single    1.450  0.020  1.450
 OQ8  C8   C9   aromatic  1.380  0.020  1.380
 OQ8  C2   C1   single    1.515  0.020  1.515
 OQ8  C16  C30  single    1.497  0.020  1.497
 OQ8  C16  C15  aromatic  1.390  0.020  1.390
 OQ8  C14  C15  aromatic  1.386  0.020  1.386
 OQ8  C    N    single    1.449  0.020  1.449
 OQ8  N    C1   single    1.448  0.020  1.448
 OQ8  N    C31  single    1.452  0.020  1.452
 OQ8  C31  C32  single    1.519  0.020  1.519
 OQ8  C4   H1   single    0.970  0.020  1.090
 OQ8  C4   H2   single    0.970  0.020  1.090
 OQ8  C8   H4   single    0.930  0.020  1.080
 OQ8  N2   H5   single    0.860  0.020  1.020
 OQ8  C9   H6   single    0.930  0.020  1.080
 OQ8  C11  H7   single    0.930  0.020  1.080
 OQ8  C14  H8   single    0.930  0.020  1.080
 OQ8  C15  H9   single    0.930  0.020  1.080
 OQ8  C2   H10  single    0.970  0.020  1.090
 OQ8  C2   H11  single    0.970  0.020  1.090
 OQ8  C1   H12  single    0.970  0.020  1.090
 OQ8  C1   H13  single    0.970  0.020  1.090
 OQ8  C31  H15  single    0.970  0.020  1.090
 OQ8  C31  H16  single    0.970  0.020  1.090
 OQ8  C32  H17  single    0.970  0.020  1.090
 OQ8  C32  H18  single    0.970  0.020  1.090
 OQ8  C32  H19  single    0.970  0.020  1.090
 OQ8  C3   H20  single    0.970  0.020  1.090
 OQ8  C3   H21  single    0.970  0.020  1.090
 OQ8  C    H22  single    0.970  0.020  1.090
 OQ8  C    H23  single    0.970  0.020  1.090
 OQ8  C18  H24  single    0.930  0.020  1.080
 OQ8  C30  H25  single    0.970  0.020  1.090
 OQ8  C30  H26  single    0.970  0.020  1.090
 OQ8  C30  H27  single    0.970  0.020  1.090
 OQ8  C21  H28  single    0.930  0.020  1.080
 OQ8  C20  H29  single    0.930  0.020  1.080
 OQ8  N5   H30  single    0.860  0.020  1.020
 OQ8  C23  H31  single    0.970  0.020  1.090
 OQ8  C26  H32  single    0.970  0.020  1.090
 OQ8  C26  H33  single    0.970  0.020  1.090
 OQ8  C25  H34  single    0.970  0.020  1.090
 OQ8  C25  H35  single    0.970  0.020  1.090
 OQ8  C24  H36  single    0.970  0.020  1.090
 OQ8  C24  H37  single    0.970  0.020  1.090
 OQ8  C28  H38  single    0.970  0.020  1.090
 OQ8  C28  H39  single    0.970  0.020  1.090
 OQ8  C29  H40  single    0.970  0.020  1.090
 OQ8  C29  H41  single    0.970  0.020  1.090
 OQ8  C29  H42  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
 OQ8  H2   C4   H1   105.84  3.000
 OQ8  H2   C4   N1   107.97  3.000
 OQ8  H1   C4   N1   110.78  3.000
 OQ8  H2   C4   C5   108.03  3.000
 OQ8  H1   C4   C5   111.68  3.000
 OQ8  N1   C4   C5   112.23  3.000
 OQ8  C8   C5   C6   116.91  3.000
 OQ8  C8   C5   C4   118.57  3.000
 OQ8  C6   C5   C4   124.47  3.000
 OQ8  C11  C6   C7   117.60  3.000
 OQ8  C11  C6   C5   121.66  3.000
 OQ8  C7   C6   C5   120.74  3.000
 OQ8  C3   N1   C2   110.25  3.000
 OQ8  C2   N1   C4   112.14  3.000
 OQ8  C3   N1   C4   111.92  3.000
 OQ8  F    C7   F1   106.43  3.000
 OQ8  F1   C7   F2   106.85  3.000
 OQ8  F    C7   F2   106.42  3.000
 OQ8  F2   C7   C6   111.88  3.000
 OQ8  F1   C7   C6   112.06  3.000
 OQ8  F    C7   C6   112.78  3.000
 OQ8  H4   C8   C9   119.44  3.000
 OQ8  H4   C8   C5   118.55  3.000
 OQ8  C9   C8   C5   122.00  3.000
 OQ8  H6   C9   C10  120.35  3.000
 OQ8  H6   C9   C8   119.05  3.000
 OQ8  C10  C9   C8   120.60  3.000
 OQ8  C11  C10  C9   118.54  3.000
 OQ8  C9   C10  N2   117.72  3.000
 OQ8  C11  C10  N2   123.71  3.000
 OQ8  H7   C11  C10  119.71  3.000
 OQ8  H7   C11  C6   120.01  3.000
 OQ8  C10  C11  C6   120.27  3.000
 OQ8  O2   C12  C13  121.46  3.000
 OQ8  C13  C12  N2   114.65  3.000
 OQ8  O2   C12  N2   123.90  3.000
 OQ8  C21  N3   C22  115.41  3.000
 OQ8  C18  C13  C14  119.06  3.000
 OQ8  C14  C13  C12  123.06  3.000
 OQ8  C18  C13  C12  117.84  3.000
 OQ8  H8   C14  C15  118.37  3.000
 OQ8  H8   C14  C13  121.35  3.000
 OQ8  C15  C14  C13  120.25  3.000
 OQ8  H9   C15  C16  119.31  3.000
 OQ8  H9   C15  C14  119.06  3.000
 OQ8  C16  C15  C14  121.63  3.000
 OQ8  C22  N4   C19  116.95  3.000
 OQ8  H11  C2   H10  106.98  3.000
 OQ8  H11  C2   C1   109.45  3.000
 OQ8  H10  C2   C1   108.82  3.000
 OQ8  H11  C2   N1   111.30  3.000
 OQ8  H10  C2   N1   109.61  3.000
 OQ8  C1   C2   N1   110.59  3.000
 OQ8  H13  C1   H12  106.99  3.000
 OQ8  H13  C1   N    109.14  3.000
 OQ8  H12  C1   N    112.06  3.000
 OQ8  H13  C1   C2   108.74  3.000
 OQ8  H12  C1   C2   108.88  3.000
 OQ8  N    C1   C2   110.90  3.000
 OQ8  C    N    C31  112.93  3.000
 OQ8  C31  N    C1   111.45  3.000
 OQ8  C    N    C1   109.81  3.000
 OQ8  H16  C31  H15  106.17  3.000
 OQ8  H16  C31  C32  108.46  3.000
 OQ8  H15  C31  C32  109.52  3.000
 OQ8  H16  C31  N    107.36  3.000
 OQ8  H15  C31  N    111.48  3.000
 OQ8  C32  C31  N    113.51  3.000
 OQ8  H19  C32  H18  108.22  3.000
 OQ8  H19  C32  H17  107.02  3.000
 OQ8  H18  C32  H17  108.09  3.000
 OQ8  H19  C32  C31  112.71  3.000
 OQ8  H18  C32  C31  110.80  3.000
 OQ8  H17  C32  C31  109.82  3.000
 OQ8  H21  C3   H20  107.14  3.000
 OQ8  H21  C3   C    108.80  3.000
 OQ8  H20  C3   C    109.00  3.000
 OQ8  H21  C3   N1   109.14  3.000
 OQ8  H20  C3   N1   111.89  3.000
 OQ8  C    C3   N1   110.75  3.000
 OQ8  H23  C    H22  106.99  3.000
 OQ8  H23  C    C3   109.24  3.000
 OQ8  H22  C    C3   108.06  3.000
 OQ8  H23  C    N    111.61  3.000
 OQ8  H22  C    N    109.93  3.000
 OQ8  C3   C    N    110.85  3.000
 OQ8  H24  C18  C17  119.83  3.000
 OQ8  H24  C18  C13  120.47  3.000
 OQ8  C17  C18  C13  119.69  3.000
 OQ8  O    C17  C16  118.94  3.000
 OQ8  C16  C17  C18  122.38  3.000
 OQ8  O    C17  C18  118.66  3.000
 OQ8  C30  C16  C17  121.30  3.000
 OQ8  C30  C16  C15  121.73  3.000
 OQ8  C17  C16  C15  116.98  3.000
 OQ8  H27  C30  H26  107.48  3.000
 OQ8  H27  C30  H25  107.16  3.000
 OQ8  H26  C30  H25  108.04  3.000
 OQ8  H27  C30  C16  111.70  3.000
 OQ8  H26  C30  C16  110.75  3.000
 OQ8  H25  C30  C16  111.52  3.000
 OQ8  C19  O    C17  119.11  3.000
 OQ8  C20  C19  O    123.74  3.000
 OQ8  O    C19  N4   113.41  3.000
 OQ8  C20  C19  N4   122.85  3.000
 OQ8  N5   C22  N4   117.47  3.000
 OQ8  N4   C22  N3   125.92  3.000
 OQ8  N5   C22  N3   116.61  3.000
 OQ8  H28  C21  C20  119.57  3.000
 OQ8  H28  C21  N3   116.24  3.000
 OQ8  C20  C21  N3   124.19  3.000
 OQ8  H29  C20  C21  121.56  3.000
 OQ8  H29  C20  C19  123.76  3.000
 OQ8  C21  C20  C19  114.68  3.000
 OQ8  H30  N5   C23  119.19  3.000
 OQ8  H30  N5   C22  116.09  3.000
 OQ8  C23  N5   C22  124.17  3.000
 OQ8  H31  C23  C24  108.36  3.000
 OQ8  H31  C23  C26  109.30  3.000
 OQ8  C24  C23  C26  102.57  3.000
 OQ8  H31  C23  N5   108.82  3.000
 OQ8  C24  C23  N5   114.94  3.000
 OQ8  C26  C23  N5   112.59  3.000
 OQ8  H33  C26  H32  107.86  3.000
 OQ8  H33  C26  C25  110.19  3.000
 OQ8  H32  C26  C25  112.65  3.000
 OQ8  H33  C26  C23  109.89  3.000
 OQ8  H32  C26  C23  112.99  3.000
 OQ8  C25  C26  C23  103.22  3.000
 OQ8  H35  C25  H34  107.22  3.000
 OQ8  H35  C25  N6   111.34  3.000
 OQ8  H34  C25  N6   110.69  3.000
 OQ8  H35  C25  C26  112.62  3.000
 OQ8  H34  C25  C26  111.47  3.000
 OQ8  N6   C25  C26  103.56  3.000
 OQ8  C27  N6   C24  126.53  3.000
 OQ8  C27  N6   C25  120.75  3.000
 OQ8  C24  N6   C25  112.72  3.000
 OQ8  H37  C24  H36  107.88  3.000
 OQ8  H37  C24  N6   112.55  3.000
 OQ8  H36  C24  N6   112.17  3.000
 OQ8  H37  C24  C23  111.58  3.000
 OQ8  H36  C24  C23  109.90  3.000
 OQ8  N6   C24  C23  102.75  3.000
 OQ8  C28  C27  O1   122.58  3.000
 OQ8  O1   C27  N6   121.24  3.000
 OQ8  C28  C27  N6   116.19  3.000
 OQ8  H39  C28  H38  105.28  3.000
 OQ8  H39  C28  C29  110.04  3.000
 OQ8  H38  C28  C29  110.27  3.000
 OQ8  H39  C28  C27  108.93  3.000
 OQ8  H38  C28  C27  109.21  3.000
 OQ8  C29  C28  C27  112.82  3.000
 OQ8  H42  C29  H41  107.50  3.000
 OQ8  H42  C29  H40  107.96  3.000
 OQ8  H41  C29  H40  108.04  3.000
 OQ8  H42  C29  C28  111.55  3.000
 OQ8  H41  C29  C28  111.52  3.000
 OQ8  H40  C29  C28  110.12  3.000
 OQ8  H5   N2   C12  116.34  3.000
 OQ8  H5   N2   C10  114.85  3.000
 OQ8  C12  N2   C10  128.12  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
 OQ8  CONST_01  C10  C11  C6   C5      0.00   0.0  0
 OQ8  CONST_02  C10  C9   C8   C5      0.00   0.0  0
 OQ8  CONST_03  C9   C10  C11  C6      0.00   0.0  0
 OQ8  CONST_04  C9   C8   C5   C6      0.00   0.0  0
 OQ8  CONST_05  C11  C6   C5   C8      0.00   0.0  0
 OQ8  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 OQ8  CONST_07  C19  C20  C21  N3      0.00   0.0  0
 OQ8  CONST_08  C19  N4   C22  N3      0.00   0.0  0
 OQ8  CONST_09  C16  C17  C18  C13     0.00   0.0  0
 OQ8  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 OQ8  CONST_11  C17  C18  C13  C14     0.00   0.0  0
 OQ8  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 OQ8  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 OQ8  CONST_14  C18  C13  C14  C15     0.00   0.0  0
 OQ8  CONST_15  C21  N3   C22  N4      0.00   0.0  0
 OQ8  CONST_16  C21  C20  C19  N4      0.00   0.0  0
 OQ8  CONST_17  C20  C21  N3   C22     0.00   0.0  0
 OQ8  CONST_18  C20  C19  N4   C22     0.00   0.0  0
 OQ8  CONST_19  C11  C6   C5   C4    180.00   0.0  0
 OQ8  CONST_20  C9   C8   C5   C4    180.00   0.0  0
 OQ8  CONST_21  N2   C10  C11  C6    180.00   0.0  0
 OQ8  CONST_22  C10  C11  C6   C7    180.00   0.0  0
 OQ8  CONST_23  C8   C5   C6   C7    180.00   0.0  0
 OQ8  CONST_24  N2   C10  C9   C8    180.00   0.0  0
 OQ8  CONST_25  C17  C18  C13  C12   180.00   0.0  0
 OQ8  CONST_26  C15  C14  C13  C12   180.00   0.0  0
 OQ8  CONST_27  O    C17  C18  C13   180.00   0.0  0
 OQ8  CONST_28  C30  C16  C15  C14   180.00   0.0  0
 OQ8  CONST_29  O    C17  C16  C15   180.00   0.0  0
 OQ8  CONST_30  C30  C16  C17  C18   180.00   0.0  0
 OQ8  CONST_31  C21  C20  C19  O     180.00   0.0  0
 OQ8  CONST_32  C22  N4   C19  O     180.00   0.0  0
 OQ8  CONST_33  N5   C22  N4   C19   180.00   0.0  0
 OQ8  CONST_34  N5   C22  N3   C21   180.00   0.0  0
 OQ8  CONST_35  C23  N5   C22  N3    180.00   0.0  0
 OQ8  CONST_36  C23  N5   C22  N4      0.00   0.0  0
 OQ8  CONST_37  H7   C11  C6   C5    180.00   0.0  0
 OQ8  CONST_38  H6   C9   C8   C5    180.00   0.0  0
 OQ8  CONST_39  H4   C8   C5   C6    180.00   0.0  0
 OQ8  CONST_40  H29  C20  C21  N3    180.00   0.0  0
 OQ8  CONST_41  H9   C15  C14  C13   180.00   0.0  0
 OQ8  CONST_42  H24  C18  C13  C14   180.00   0.0  0
 OQ8  CONST_43  H8   C14  C13  C18   180.00   0.0  0
 OQ8  CONST_44  H28  C21  C20  C19   180.00   0.0  0
 OQ8  CONST_45  C13  C12  N2   C10   180.00   0.0  0
 OQ8  CONST_46  C28  C27  N6   C25   180.00   0.0  0
 OQ8  CONST_47  O1   C27  N6   C25     0.00   0.0  0
 OQ8  CONST_48  C28  C27  N6   C24     0.00   0.0  0
 OQ8  CONST_49  O1   C27  N6   C24   180.00   0.0  0
 OQ8  CONST_52  H5   N2   C10  C9      0.00   0.0  0
 OQ8  CONST_53  H30  N5   C22  N3      0.00   0.0  0
 OQ8  CONST_54  O2   C12  N2   C10     0.00   0.0  0
 OQ8  Var_01    N    C    C3   N1     57.42  30.0  1
 OQ8  Var_02    N    C1   C2   N1    -57.79  30.0  1
 OQ8  Var_03    C    C3   N1   C2    -56.81  30.0  1
 OQ8  Var_04    C    N    C1   C2     57.60  30.0  1
 OQ8  Var_05    C3   N1   C2   C1     56.93  30.0  1
 OQ8  Var_06    C3   C    N    C1    -57.35  30.0  1
 OQ8  Var_07    N6   C25  C26  C23   -28.85  30.0  1
 OQ8  Var_08    C25  N6   C24  C23    16.48  30.0  1
 OQ8  Var_09    C24  N6   C25  C26     7.73  30.0  1
 OQ8  Var_10    N1   C4   C5   C6   -154.65  30.0  1
 OQ8  Var_11    C20  C19  O    C17    -1.54  30.0  3
 OQ8  Var_12    F    C7   C6   C5   -172.49  30.0  2
 OQ8  Var_13    C18  C13  C12  N2   -151.31  30.0  2
 OQ8  Var_14    C32  C31  N    C1    168.23  30.0  3
 OQ8  Var_15    H25  C30  C16  C15  -123.61  30.0  2
 OQ8  Var_16    C29  C28  C27  N6   -176.88  30.0  3
 OQ8  Var_17    H17  C32  C31  N    -172.08  30.0  3
 OQ8  Var_18    H40  C29  C28  C27   179.79  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
 OQ8  chir_01  C23  N5  C26  C24  negativ

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
 OQ8  plan-1  C25  0.020
 OQ8  plan-1  N6   0.020
 OQ8  plan-1  C24  0.020
 OQ8  plan-1  C27  0.020
 OQ8  plan-1  O1   0.020
 OQ8  plan-1  C28  0.020
 OQ8  plan-2  C4   0.020
 OQ8  plan-2  C5   0.020
 OQ8  plan-2  C6   0.020
 OQ8  plan-2  C7   0.020
 OQ8  plan-2  C8   0.020
 OQ8  plan-2  C9   0.020
 OQ8  plan-2  C10  0.020
 OQ8  plan-2  C11  0.020
 OQ8  plan-2  H4   0.020
 OQ8  plan-2  H6   0.020
 OQ8  plan-2  H7   0.020
 OQ8  plan-2  N2   0.020
 OQ8  plan-3  N3   0.020
 OQ8  plan-3  N4   0.020
 OQ8  plan-3  O    0.020
 OQ8  plan-3  C19  0.020
 OQ8  plan-3  C22  0.020
 OQ8  plan-3  C21  0.020
 OQ8  plan-3  C20  0.020
 OQ8  plan-3  N5   0.020
 OQ8  plan-3  H28  0.020
 OQ8  plan-3  H29  0.020
 OQ8  plan-4  C10  0.020
 OQ8  plan-4  C12  0.020
 OQ8  plan-4  C13  0.020
 OQ8  plan-4  O2   0.020
 OQ8  plan-4  H5   0.020
 OQ8  plan-4  N2   0.020
 OQ8  plan-5  C12  0.020
 OQ8  plan-5  C13  0.020
 OQ8  plan-5  C14  0.020
 OQ8  plan-5  C15  0.020
 OQ8  plan-5  C18  0.020
 OQ8  plan-5  C17  0.020
 OQ8  plan-5  C16  0.020
 OQ8  plan-5  C30  0.020
 OQ8  plan-5  O    0.020
 OQ8  plan-5  H8   0.020
 OQ8  plan-5  H9   0.020
 OQ8  plan-5  H24  0.020
 OQ8  plan-6  C22  0.020
 OQ8  plan-6  N5   0.020
 OQ8  plan-6  C23  0.020
 OQ8  plan-6  H30  0.020

