# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 17:58:30 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@H]37
#
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
 4I7  4I7  (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one  ligand  78  46  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4I7
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
 4I7  C1   C  CH3   0  -0.439   2.0497   4.7386  -2.3672
 4I7  C2   C  CR6   0   0.295   1.9456   2.5237  -1.5424
 4I7  C3   C  CR16  0  -0.367   0.5938   2.3902  -1.8252
 4I7  C4   C  CR16  0  -0.307  -0.0747   1.2046  -1.5523
 4I7  C5   C  CR6   0   0.066   0.5915   0.1217  -0.9936
 4I7  C6   C  CR16  0  -0.477   1.9570   0.2560  -0.7088
 4I7  C9   C  CR6   0   0.073   6.0612   1.1565   0.2091
 4I7  C10  C  CR16  0  -0.308   6.3433   2.5096   0.0566
 4I7  C11  C  CR16  0  -0.225   7.6092   3.0152   0.3181
 4I7  C12  C  CR16  0  -0.250   8.6212   2.1730   0.7420
 4I7  C13  C  CR16  0  -0.286   8.3590   0.8213   0.9034
 4I7  C14  C  CR6   0  -0.234   7.0932   0.3102   0.6436
 4I7  C22  C  CR6   0   0.578  -5.9701   0.9664  -0.2416
 4I7  C23  C  CR56  0  -0.326  -6.5799   1.3387   0.9884
 4I7  C25  C  CR15  0  -0.204  -8.4362   2.0552   2.2505
 4I7  C26  C  CR56  0   0.285  -7.9255   1.7293   0.9551
 4I7  C33  C  CH2   0  -0.467   0.6829  -2.5404   1.2134
 4I7  C15  C  CT    0   1.061   6.8667  -1.1640   0.8132
 4I7  C16  C  C     0   0.296  -0.1110  -1.1345  -0.6918
 4I7  C17  C  CH1   0  -0.111  -3.5047  -2.0555  -0.1869
 4I7  C18  C  CH2   0  -0.440  -4.2798  -1.5801  -1.4251
 4I7  C19  C  CH2   0  -0.349  -4.2616  -0.0688  -1.6386
 4I7  C20  C  CH2   0  -0.360  -3.7403   0.3480   0.6615
 4I7  C21  C  CH2   0  -0.436  -3.7335  -1.1336   1.0200
 4I7  C24  C  CR15  0  -0.432  -7.5063   1.9002   3.2180
 4I7  C27  C  CR16  0   0.036  -8.0002   1.3993  -1.2471
 4I7  C28  C  C     0   0.597  -1.5580  -3.5223  -0.5505
 4I7  C29  C  CH1   0  -0.400  -0.1046  -3.5550  -0.9655
 4I7  C30  C  CH2   0  -0.466   0.5740  -4.8783  -0.6476
 4I7  C31  C  C1    0  -0.227   0.9646  -4.9825   0.7938
 4I7  C32  C  C1    0  -0.220   1.0075  -3.9438   1.6227
 4I7  C34  C  CH1   0  -0.396   0.6247  -2.3850  -0.3146
 4I7  C7   C  CR6   0   0.388   2.6308   1.4340  -0.9707
 4I7  C8   C  CH2   0  -0.234   4.6661   0.6426  -0.0574
 4I7  F1   F  F     0  -0.316   6.6540  -1.7772  -0.3627
 4I7  F2   F  F     0  -0.297   7.9030  -1.7819   1.3824
 4I7  F3   F  F     0  -0.317   5.7965  -1.4293   1.5793
 4I7  N1   N  N     0  -0.256  -1.3873  -1.1275  -0.7454
 4I7  N2   N  NT    0  -0.364  -2.0836  -2.2635  -0.4545
 4I7  N3   N  NT    0  -0.472  -4.6817   0.6025  -0.4134
 4I7  N4   N  N     0  -0.459  -8.6548   1.7732  -0.1732
 4I7  N5   N  N     0  -0.487  -6.7383   1.0040  -1.3335
 4I7  O1   O  O2    0  -0.455   2.6810   3.6207  -1.7719
 4I7  O2   O  O2    0  -0.475   3.9391   1.6434  -0.7253
 4I7  O3   O  O     0  -0.465  -2.2258  -4.5228  -0.3585
 4I7  S1   S  S2    0   0.196  -5.9854   1.3698   2.6202
 4I7  H1   H  HCH3  0   0.232   1.6405   4.4980  -3.3515
 4I7  H2   H  HCH3  0   0.232   1.2488   5.1362  -1.7389
 4I7  H3   H  HCH3  0   0.263   2.8170   5.4996  -2.4816
 4I7  H4   H  HCR6  0   0.288   0.0409   3.2068  -2.2688
 4I7  H5   H  HCR6  0   0.272  -1.1252   1.1284  -1.7952
 4I7  H6   H  HCR6  0   0.267   2.4944  -0.5730  -0.2712
 4I7  H7   H  HCR6  0   0.268   5.5683   3.1864  -0.2729
 4I7  H8   H  HCR6  0   0.269   7.7970   4.0728   0.1882
 4I7  H9   H  HCR6  0   0.269   9.6108   2.5568   0.9488
 4I7  H10  H  HCR6  0   0.274   9.1585   0.1731   1.2327
 4I7  H11  H  HCR5  0   0.277  -9.4515   2.3796   2.4248
 4I7  H12  H  HCH2  0   0.254  -0.2634  -2.2354   1.6751
 4I7  H13  H  HCH2  0   0.259   1.4302  -1.8550   1.6216
 4I7  H14  H  HCH1  0   0.281  -3.8811  -3.0401   0.0783
 4I7  H15  H  HCH2  0   0.254  -3.9050  -2.0868  -2.3171
 4I7  H16  H  HCH2  0   0.245  -5.3210  -1.8932  -1.3065
 4I7  H17  H  HCH2  0   0.267  -3.2588   0.2788  -1.8850
 4I7  H18  H  HCH2  0   0.278  -4.9212   0.2065  -2.4548
 4I7  H19  H  HCH2  0   0.268  -3.9499   0.9626   1.5319
 4I7  H20  H  HCH2  0   0.278  -2.7578   0.6664   0.3144
 4I7  H21  H  HCH2  0   0.246  -4.7041  -1.3892   1.4539
 4I7  H22  H  HCH2  0   0.257  -2.9851  -1.3311   1.7906
 4I7  H23  H  HCR5  0   0.311  -7.6234   2.0706   4.2775
 4I7  H24  H  HCR6  0   0.250  -8.5511   1.4099  -2.1826
 4I7  H25  H  HCH1  0   0.308  -0.0976  -3.4046  -2.0533
 4I7  H26  H  HCH2  0   0.255  -0.0735  -5.7118  -0.9237
 4I7  H27  H  HCH2  0   0.259   1.4643  -4.9769  -1.2766
 4I7  H28  H  H     0   0.244   1.2295  -5.9677   1.1614
 4I7  H29  H  H     0   0.243   1.2863  -4.0963   2.6596
 4I7  H30  H  HCH1  0   0.285   1.6432  -2.3715  -0.7057
 4I7  H31  H  HCH2  0   0.246   4.6949  -0.2667  -0.6669
 4I7  H32  H  HCH2  0   0.255   4.1781   0.3929   0.8918

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
 4I7  O3   C28  double    1.218  0.020  1.218
 4I7  C31  C30  single    1.497  0.020  1.497
 4I7  C31  C32  double    1.330  0.020  1.330
 4I7  C30  C29  single    1.521  0.020  1.521
 4I7  C32  C33  single    1.497  0.020  1.497
 4I7  C19  N3   single    1.459  0.020  1.459
 4I7  C19  C18  single    1.526  0.020  1.526
 4I7  C21  C20  single    1.524  0.020  1.524
 4I7  C21  C17  single    1.536  0.020  1.536
 4I7  C28  C29  single    1.512  0.020  1.512
 4I7  C28  N2   single    1.367  0.020  1.367
 4I7  C20  N3   single    1.451  0.020  1.451
 4I7  N3   C22  single    1.350  0.020  1.350
 4I7  C18  C17  single    1.536  0.020  1.536
 4I7  C29  C34  single    1.525  0.020  1.525
 4I7  C17  N2   single    1.461  0.020  1.461
 4I7  C33  C34  single    1.537  0.020  1.537
 4I7  N2   N1   single    1.364  0.020  1.364
 4I7  C22  N5   aromatic  1.336  0.020  1.336
 4I7  C22  C23  aromatic  1.422  0.020  1.422
 4I7  N5   C27  aromatic  1.325  0.020  1.325
 4I7  C34  C16  single    1.499  0.020  1.499
 4I7  C23  S1   aromatic  1.737  0.020  1.737
 4I7  C23  C26  aromatic  1.402  0.020  1.402
 4I7  C27  N4   aromatic  1.312  0.020  1.312
 4I7  S1   C24  aromatic  1.718  0.020  1.718
 4I7  C26  N4   aromatic  1.344  0.020  1.344
 4I7  C26  C25  aromatic  1.430  0.020  1.430
 4I7  N1   C16  double    1.277  0.020  1.277
 4I7  C24  C25  aromatic  1.351  0.020  1.351
 4I7  C16  C5   single    1.471  0.020  1.471
 4I7  F3   C15  single    1.343  0.020  1.343
 4I7  C5   C4   aromatic  1.389  0.020  1.389
 4I7  C5   C6   aromatic  1.401  0.020  1.401
 4I7  F1   C15  single    1.343  0.020  1.343
 4I7  C4   C3   aromatic  1.388  0.020  1.388
 4I7  C15  F2   single    1.334  0.020  1.334
 4I7  C15  C14  single    1.501  0.020  1.501
 4I7  C6   C7   aromatic  1.382  0.020  1.382
 4I7  C13  C14  aromatic  1.390  0.020  1.390
 4I7  C13  C12  aromatic  1.386  0.020  1.386
 4I7  C14  C9   aromatic  1.404  0.020  1.404
 4I7  C3   C2   aromatic  1.387  0.020  1.387
 4I7  C7   C2   aromatic  1.408  0.020  1.408
 4I7  C7   O2   single    1.347  0.020  1.347
 4I7  C12  C11  aromatic  1.383  0.020  1.383
 4I7  C9   C8   single    1.510  0.020  1.510
 4I7  C9   C10  aromatic  1.391  0.020  1.391
 4I7  C8   O2   single    1.406  0.020  1.406
 4I7  C2   O1   single    1.340  0.020  1.340
 4I7  C11  C10  aromatic  1.388  0.020  1.388
 4I7  O1   C1   single    1.415  0.020  1.415
 4I7  C1   H1   single    0.970  0.020  1.090
 4I7  C1   H2   single    0.970  0.020  1.090
 4I7  C1   H3   single    0.970  0.020  1.090
 4I7  C3   H4   single    0.930  0.020  1.080
 4I7  C4   H5   single    0.930  0.020  1.080
 4I7  C6   H6   single    0.930  0.020  1.080
 4I7  C10  H7   single    0.930  0.020  1.080
 4I7  C11  H8   single    0.930  0.020  1.080
 4I7  C12  H9   single    0.930  0.020  1.080
 4I7  C13  H10  single    0.930  0.020  1.080
 4I7  C25  H11  single    0.930  0.020  1.080
 4I7  C33  H12  single    0.970  0.020  1.090
 4I7  C33  H13  single    0.970  0.020  1.090
 4I7  C17  H14  single    0.970  0.020  1.090
 4I7  C18  H15  single    0.970  0.020  1.090
 4I7  C18  H16  single    0.970  0.020  1.090
 4I7  C19  H17  single    0.970  0.020  1.090
 4I7  C19  H18  single    0.970  0.020  1.090
 4I7  C20  H19  single    0.970  0.020  1.090
 4I7  C20  H20  single    0.970  0.020  1.090
 4I7  C21  H21  single    0.970  0.020  1.090
 4I7  C21  H22  single    0.970  0.020  1.090
 4I7  C24  H23  single    0.930  0.020  1.080
 4I7  C27  H24  single    0.930  0.020  1.080
 4I7  C29  H25  single    0.970  0.020  1.090
 4I7  C30  H26  single    0.970  0.020  1.090
 4I7  C30  H27  single    0.970  0.020  1.090
 4I7  C31  H28  single    0.930  0.020  1.080
 4I7  C32  H29  single    0.930  0.020  1.080
 4I7  C34  H30  single    0.970  0.020  1.090
 4I7  C8   H31  single    0.970  0.020  1.090
 4I7  C8   H32  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
 4I7  H3   C1   H2   108.86  3.000
 4I7  H3   C1   H1   108.89  3.000
 4I7  H2   C1   H1   108.88  3.000
 4I7  H3   C1   O1   106.41  3.000
 4I7  H2   C1   O1   111.87  3.000
 4I7  H1   C1   O1   111.84  3.000
 4I7  O1   C2   C7   115.83  3.000
 4I7  O1   C2   C3   125.33  3.000
 4I7  C7   C2   C3   118.84  3.000
 4I7  H4   C3   C4   118.64  3.000
 4I7  H4   C3   C2   120.61  3.000
 4I7  C4   C3   C2   120.75  3.000
 4I7  H5   C4   C5   120.11  3.000
 4I7  H5   C4   C3   118.95  3.000
 4I7  C5   C4   C3   120.94  3.000
 4I7  C16  C5   C6   120.38  3.000
 4I7  C6   C5   C4   118.32  3.000
 4I7  C16  C5   C4   121.30  3.000
 4I7  H6   C6   C7   119.22  3.000
 4I7  H6   C6   C5   119.56  3.000
 4I7  C7   C6   C5   121.21  3.000
 4I7  C8   C9   C14  121.91  3.000
 4I7  C8   C9   C10  119.94  3.000
 4I7  C14  C9   C10  118.13  3.000
 4I7  H7   C10  C11  118.91  3.000
 4I7  H7   C10  C9   119.84  3.000
 4I7  C11  C10  C9   121.25  3.000
 4I7  H8   C11  C12  120.33  3.000
 4I7  H8   C11  C10  119.46  3.000
 4I7  C12  C11  C10  120.22  3.000
 4I7  H9   C12  C13  119.80  3.000
 4I7  H9   C12  C11  120.80  3.000
 4I7  C13  C12  C11  119.40  3.000
 4I7  H10  C13  C14  120.68  3.000
 4I7  H10  C13  C12  118.71  3.000
 4I7  C14  C13  C12  120.61  3.000
 4I7  C15  C14  C13  118.53  3.000
 4I7  C13  C14  C9   120.39  3.000
 4I7  C15  C14  C9   121.08  3.000
 4I7  N5   C22  N3   116.90  3.000
 4I7  N5   C22  C23  116.93  3.000
 4I7  N3   C22  C23  126.15  3.000
 4I7  S1   C23  C26  110.24  3.000
 4I7  C26  C23  C22  117.65  3.000
 4I7  S1   C23  C22  132.09  3.000
 4I7  H11  C25  C24  124.47  3.000
 4I7  H11  C25  C26  123.39  3.000
 4I7  C24  C25  C26  112.14  3.000
 4I7  N4   C26  C25  124.00  3.000
 4I7  C25  C26  C23  112.63  3.000
 4I7  N4   C26  C23  123.37  3.000
 4I7  H13  C33  H12  104.98  3.000
 4I7  H13  C33  C34  109.50  3.000
 4I7  H12  C33  C34  110.97  3.000
 4I7  H13  C33  C32  109.71  3.000
 4I7  H12  C33  C32  109.43  3.000
 4I7  C34  C33  C32  112.01  3.000
 4I7  F3   C15  F2   106.51  3.000
 4I7  F2   C15  F1   106.56  3.000
 4I7  F3   C15  F1   106.44  3.000
 4I7  F2   C15  C14  112.70  3.000
 4I7  F1   C15  C14  111.92  3.000
 4I7  F3   C15  C14  112.26  3.000
 4I7  N1   C16  C34  120.36  3.000
 4I7  N1   C16  C5   117.64  3.000
 4I7  C34  C16  C5   121.99  3.000
 4I7  H14  C17  N2   104.63  3.000
 4I7  H14  C17  C21  107.48  3.000
 4I7  N2   C17  C21  111.98  3.000
 4I7  H14  C17  C18  107.59  3.000
 4I7  N2   C17  C18  112.78  3.000
 4I7  C21  C17  C18  111.87  3.000
 4I7  H16  C18  H15  106.41  3.000
 4I7  H16  C18  C19  108.06  3.000
 4I7  H15  C18  C19  109.94  3.000
 4I7  H16  C18  C17  107.72  3.000
 4I7  H15  C18  C17  109.97  3.000
 4I7  C19  C18  C17  114.40  3.000
 4I7  H18  C19  H17  107.97  3.000
 4I7  H18  C19  N3   109.88  3.000
 4I7  H17  C19  N3   107.95  3.000
 4I7  H18  C19  C18  110.44  3.000
 4I7  H17  C19  C18  111.00  3.000
 4I7  N3   C19  C18  109.56  3.000
 4I7  H20  C20  H19  105.30  3.000
 4I7  H20  C20  N3   107.32  3.000
 4I7  H19  C20  N3   111.67  3.000
 4I7  H20  C20  C21  110.78  3.000
 4I7  H19  C20  C21  111.25  3.000
 4I7  N3   C20  C21  110.34  3.000
 4I7  H22  C21  H21  106.61  3.000
 4I7  H22  C21  C20  110.16  3.000
 4I7  H21  C21  C20  108.45  3.000
 4I7  H22  C21  C17  110.12  3.000
 4I7  H21  C21  C17  107.69  3.000
 4I7  C20  C21  C17  113.53  3.000
 4I7  H23  C24  S1   119.10  3.000
 4I7  H23  C24  C25  127.60  3.000
 4I7  S1   C24  C25  113.30  3.000
 4I7  H24  C27  N5   115.47  3.000
 4I7  H24  C27  N4   116.69  3.000
 4I7  N5   C27  N4   127.84  3.000
 4I7  O3   C28  N2   122.29  3.000
 4I7  N2   C28  C29  114.12  3.000
 4I7  O3   C28  C29  123.54  3.000
 4I7  H25  C29  C34  108.35  3.000
 4I7  H25  C29  C30  108.86  3.000
 4I7  C34  C29  C30  111.41  3.000
 4I7  H25  C29  C28  105.97  3.000
 4I7  C34  C29  C28  109.03  3.000
 4I7  C30  C29  C28  112.98  3.000
 4I7  H27  C30  H26  105.58  3.000
 4I7  H27  C30  C31  109.57  3.000
 4I7  H26  C30  C31  110.20  3.000
 4I7  H27  C30  C29  108.74  3.000
 4I7  H26  C30  C29  110.31  3.000
 4I7  C31  C30  C29  112.23  3.000
 4I7  H28  C31  C32  119.37  3.000
 4I7  H28  C31  C30  116.96  3.000
 4I7  C32  C31  C30  123.66  3.000
 4I7  H29  C32  C31  119.63  3.000
 4I7  H29  C32  C33  116.67  3.000
 4I7  C31  C32  C33  123.70  3.000
 4I7  H30  C34  C29  107.63  3.000
 4I7  H30  C34  C16  110.96  3.000
 4I7  C29  C34  C16  107.33  3.000
 4I7  H30  C34  C33  108.80  3.000
 4I7  C16  C34  C33  110.68  3.000
 4I7  C29  C34  C33  111.41  3.000
 4I7  O2   C7   C6   124.84  3.000
 4I7  O2   C7   C2   115.22  3.000
 4I7  C6   C7   C2   119.94  3.000
 4I7  H32  C8   H31  107.74  3.000
 4I7  H32  C8   O2   110.08  3.000
 4I7  H31  C8   O2   109.90  3.000
 4I7  H32  C8   C9   109.63  3.000
 4I7  H31  C8   C9   110.88  3.000
 4I7  O2   C8   C9   108.62  3.000
 4I7  N2   N1   C16  119.77  3.000
 4I7  N1   N2   C28  123.75  3.000
 4I7  N1   N2   C17  114.65  3.000
 4I7  C28  N2   C17  121.19  3.000
 4I7  C20  N3   C19  110.77  3.000
 4I7  C20  N3   C22  124.89  3.000
 4I7  C19  N3   C22  120.39  3.000
 4I7  C27  N4   C26  114.01  3.000
 4I7  C27  N5   C22  120.18  3.000
 4I7  C2   O1   C1   118.28  3.000
 4I7  C8   O2   C7   118.55  3.000
 4I7  C24  S1   C23   91.69  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
 4I7  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 4I7  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 4I7  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 4I7  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 4I7  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 4I7  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 4I7  CONST_07  C12  C13  C14  C9     0.00   0.0  0
 4I7  CONST_08  C12  C11  C10  C9     0.00   0.0  0
 4I7  CONST_09  C13  C14  C9   C10    0.00   0.0  0
 4I7  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 4I7  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 4I7  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 4I7  CONST_13  N4   C27  N5   C22    0.00   0.0  0
 4I7  CONST_14  C24  S1   C23  C22  180.00   0.0  0
 4I7  CONST_15  N4   C26  C23  C22    0.00   0.0  0
 4I7  CONST_16  C25  C26  C23  C22  180.00   0.0  0
 4I7  CONST_17  C27  N5   C22  C23    0.00   0.0  0
 4I7  CONST_18  C25  C24  S1   C23    0.00   0.0  0
 4I7  CONST_19  C27  N4   C26  C23    0.00   0.0  0
 4I7  CONST_20  C24  C25  C26  C23    0.00   0.0  0
 4I7  CONST_21  S1   C23  C26  C25    0.00   0.0  0
 4I7  CONST_22  C27  N4   C26  C25  180.00   0.0  0
 4I7  CONST_23  N5   C22  C23  C26    0.00   0.0  0
 4I7  CONST_24  C24  S1   C23  C26    0.00   0.0  0
 4I7  CONST_25  N5   C27  N4   C26    0.00   0.0  0
 4I7  CONST_26  S1   C24  C25  C26    0.00   0.0  0
 4I7  CONST_27  N4   C26  C25  C24  180.00   0.0  0
 4I7  CONST_28  S1   C23  C26  N4   180.00   0.0  0
 4I7  CONST_29  S1   C23  C22  N5   180.00   0.0  0
 4I7  CONST_30  C16  C5   C4   C3   180.00   0.0  0
 4I7  CONST_31  N3   C22  C23  C26  180.00   0.0  0
 4I7  CONST_32  C7   C6   C5   C16  180.00   0.0  0
 4I7  CONST_33  N3   C22  N5   C27  180.00   0.0  0
 4I7  CONST_34  S1   C23  C22  N3     0.00   0.0  0
 4I7  CONST_35  C29  C28  N2   C17  180.00   0.0  0
 4I7  CONST_36  N1   N2   C28  C29    0.00   0.0  0
 4I7  CONST_37  O2   C7   C2   C3   180.00   0.0  0
 4I7  CONST_38  O1   C2   C3   C4   180.00   0.0  0
 4I7  CONST_39  O2   C7   C6   C5   180.00   0.0  0
 4I7  CONST_40  O1   C2   C7   C6   180.00   0.0  0
 4I7  CONST_41  C15  C14  C9   C10  180.00   0.0  0
 4I7  CONST_42  C8   C9   C10  C11  180.00   0.0  0
 4I7  CONST_43  C15  C14  C13  C12  180.00   0.0  0
 4I7  CONST_44  C8   C9   C14  C13  180.00   0.0  0
 4I7  CONST_45  O3   C28  N2   C17    0.00   0.0  0
 4I7  CONST_46  O3   C28  N2   N1   180.00   0.0  0
 4I7  CONST_47  H5   C4   C3   C2   180.00   0.0  0
 4I7  CONST_48  H6   C6   C7   C2   180.00   0.0  0
 4I7  CONST_49  H4   C3   C4   C5   180.00   0.0  0
 4I7  CONST_50  H10  C13  C14  C9   180.00   0.0  0
 4I7  CONST_51  H8   C11  C10  C9   180.00   0.0  0
 4I7  CONST_52  H9   C12  C11  C10  180.00   0.0  0
 4I7  CONST_53  H7   C10  C11  C12  180.00   0.0  0
 4I7  CONST_54  H24  C27  N5   C22  180.00   0.0  0
 4I7  CONST_55  H23  C24  S1   C23  180.00   0.0  0
 4I7  CONST_56  H11  C25  C26  C23  180.00   0.0  0
 4I7  Var_01    C34  C16  C5   C4   169.21  30.0  3
 4I7  Var_02    C18  C19  N3   C22  -94.83  30.0  1
 4I7  Var_03    C21  C20  N3   C22   92.80  30.0  1
 4I7  Var_04    C19  N3   C22  C23  164.65  30.0  2
 4I7  Var_05    C30  C31  C32  C33   -0.59  30.0  1
 4I7  Var_06    C28  N2   N1   C16  -23.47  30.0  1
 4I7  Var_07    N3   C20  C21  C17   52.87  30.0  1
 4I7  Var_08    N3   C19  C18  C17  -52.07  30.0  1
 4I7  Var_09    C32  C31  C30  C29  -14.85  30.0  1
 4I7  Var_10    C34  C33  C32  C31  -13.56  30.0  1
 4I7  Var_11    C3   C2   O1   C1    -0.90  30.0  1
 4I7  Var_12    F3   C15  C14  C9   -52.19  30.0  3
 4I7  Var_13    O2   C8   C9   C10   13.27  30.0  2
 4I7  Var_14    H1   C1   O1   C2   -60.09  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
 4I7  chir_01  C17  C21  C18  N2   negativ
 4I7  chir_02  C29  C30  C28  C34  negativ
 4I7  chir_03  C34  C16  C33  C29  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
 4I7  plan-1  C2   0.020
 4I7  plan-1  C3   0.020
 4I7  plan-1  C4   0.020
 4I7  plan-1  C5   0.020
 4I7  plan-1  C6   0.020
 4I7  plan-1  C16  0.020
 4I7  plan-1  C7   0.020
 4I7  plan-1  O1   0.020
 4I7  plan-1  O2   0.020
 4I7  plan-1  H4   0.020
 4I7  plan-1  H5   0.020
 4I7  plan-1  H6   0.020
 4I7  plan-2  C9   0.020
 4I7  plan-2  C10  0.020
 4I7  plan-2  C11  0.020
 4I7  plan-2  C12  0.020
 4I7  plan-2  C13  0.020
 4I7  plan-2  C14  0.020
 4I7  plan-2  C15  0.020
 4I7  plan-2  C8   0.020
 4I7  plan-2  H7   0.020
 4I7  plan-2  H8   0.020
 4I7  plan-2  H9   0.020
 4I7  plan-2  H10  0.020
 4I7  plan-3  C22  0.020
 4I7  plan-3  C23  0.020
 4I7  plan-3  C25  0.020
 4I7  plan-3  C26  0.020
 4I7  plan-3  C24  0.020
 4I7  plan-3  C27  0.020
 4I7  plan-3  N3   0.020
 4I7  plan-3  N4   0.020
 4I7  plan-3  N5   0.020
 4I7  plan-3  S1   0.020
 4I7  plan-3  H11  0.020
 4I7  plan-3  H23  0.020
 4I7  plan-3  H24  0.020
 4I7  plan-4  C17  0.020
 4I7  plan-4  C28  0.020
 4I7  plan-4  C29  0.020
 4I7  plan-4  N1   0.020
 4I7  plan-4  N2   0.020
 4I7  plan-4  O3   0.020

