# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:24:01 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N
#
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
 EE7  EE7  1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  82  46  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EE7
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
 EE7  C4   C  CR56  0  -0.026    8.2616   0.1007  -1.3942
 EE7  C5   C  CR56  0   0.029    6.9573   0.3444  -0.9797
 EE7  C6   C  CR6   0   0.540    6.0041  -0.6370  -1.3624
 EE7  N1   N  N     0  -0.477    6.4010  -1.6837  -2.0865
 EE7  N3   N  N     0  -0.440    8.6617  -0.9454  -2.1175
 EE7  C2   C  CR16  0   0.044    7.6830  -1.7740  -2.4226
 EE7  CAG  C  CR15  0  -0.229    6.8374   1.5459  -0.2197
 EE7  CAH  C  CR5   0  -0.172    8.0209   2.1875  -0.0722
 EE7  CAJ  C  CH2   0  -0.720    8.2614   3.4606   0.6665
 EE7  CAK  C  CT    0   0.990    8.8286   3.2214   2.0450
 EE7  CAP  C  CH1   0  -0.070    3.7140  -1.5507  -1.2528
 EE7  CAQ  C  CH2   0  -0.449    2.3269  -0.9251  -1.2540
 EE7  CAR  C  CH2   0  -0.278    1.2551  -1.9932  -1.4032
 EE7  CAT  C  CH2   0  -0.285    2.6540  -3.6552  -0.3994
 EE7  CAU  C  CH2   0  -0.436    3.7786  -2.6529  -0.2001
 EE7  CAW  C  CR6   0   0.050   -1.0580  -3.3742  -0.0543
 EE7  CAX  C  CR16  0  -0.307   -2.0352  -3.1954  -1.0547
 EE7  CAY  C  CR16  0  -0.324   -3.2831  -2.6713  -0.8021
 EE7  CAZ  C  CR56  0   0.384   -3.5555  -2.3152   0.5188
 EE7  CBA  C  CR56  0   0.045   -2.5931  -2.4751   1.5424
 EE7  CBB  C  CR6   0   0.003   -1.3238  -3.0145   1.2595
 EE7  CBC  C  CH3   0  -0.763   -0.3139  -3.2065   2.3509
 EE7  CBE  C  CR5   0   0.317   -4.4638  -1.6188   2.4126
 EE7  CBF  C  CR15  0  -0.399   -3.1967  -2.0198   2.7456
 EE7  CBG  C  CSP   0   0.012   -5.4590  -1.0891   3.2628
 EE7  CBJ  C  CH2   0  -0.272   -5.9312   0.0271  -0.0305
 EE7  CBL  C  CH2   0  -0.285   -8.2561   0.5567   0.3235
 EE7  CBM  C  CH2   0  -0.322   -9.5838   0.7831  -0.3777
 EE7  CBO  C  CH2   0  -0.311   -8.3936   1.7939  -2.2315
 EE7  CBP  C  CH2   0  -0.285   -7.0864   1.5471  -1.4995
 EE7  CBQ  C  C     0   0.479  -10.3113   2.9735  -1.2877
 EE7  CBR  C  CH2   0  -0.134  -11.4203   2.9695  -0.2415
 EE7  FAL  F  F     0  -0.302    8.0058   2.4883   2.8054
 EE7  FAM  F  F     0  -0.306    9.9989   2.5684   2.0014
 EE7  FAN  F  F     0  -0.305    9.0463   4.3713   2.6950
 EE7  FBT  F  F     0  -0.359  -12.1868   4.0996  -0.4129
 EE7  NAO  N  NH1   0  -0.671    4.7149  -0.5239  -1.0277
 EE7  NAS  N  NT    0  -0.399    1.3599  -3.0006  -0.3670
 EE7  NBD  N  NR5   0  -0.578   -4.6923  -1.8015   1.0676
 EE7  NBH  N  NS    0  -0.236   -6.2715  -0.6531   3.9562
 EE7  NBK  N  NT    0  -0.432   -7.1922   0.3767  -0.6469
 EE7  NBN  N  NT    0  -0.460   -9.4879   1.9100  -1.2853
 EE7  OBS  O  O     0  -0.492  -10.2131   3.9070  -2.0662
 EE7  SAI  S  S2    0   0.235    9.3328   1.3425  -0.8439
 EE7  H1   H  HCR6  0   0.256    7.9537  -2.6396  -3.0175
 EE7  H2   H  HCR5  0   0.277    5.9157   1.9321   0.1939
 EE7  H3   H  HCH2  0   0.314    8.9360   4.1235   0.1208
 EE7  H4   H  HCH2  0   0.316    7.3147   3.9933   0.7749
 EE7  H5   H  HCH1  0   0.244    3.9055  -1.9880  -2.2360
 EE7  H6   H  HCH2  0   0.227    2.1682  -0.3836  -0.3155
 EE7  H7   H  HCH2  0   0.247    2.2354  -0.2024  -2.0678
 EE7  H8   H  HCH2  0   0.248    0.2729  -1.5204  -1.3461
 EE7  H9   H  HCH2  0   0.187    1.3277  -2.4463  -2.4092
 EE7  H10  H  HCH2  0   0.191    2.8093  -4.2013  -1.3479
 EE7  H11  H  HCH2  0   0.239    2.6898  -4.4007   0.3985
 EE7  H12  H  HCH2  0   0.242    4.7401  -3.1678  -0.2482
 EE7  H13  H  HCH2  0   0.222    3.6937  -2.2055   0.7951
 EE7  H14  H  HCH2  0   0.243    0.5188  -4.7808   0.2548
 EE7  H15  H  HCH2  0   0.220    0.1990  -4.4219  -1.4336
 EE7  H16  H  HCR6  0   0.252   -1.7863  -3.4820  -2.0695
 EE7  H17  H  HCR6  0   0.266   -4.0052  -2.5461  -1.5977
 EE7  H18  H  HCH3  0   0.248   -0.1458  -4.2682   2.5476
 EE7  H19  H  HCH3  0   0.261    0.6471  -2.7811   2.0643
 EE7  H20  H  HCH3  0   0.247   -0.6308  -2.7497   3.2866
 EE7  H21  H  HCR5  0   0.273   -2.7768  -1.9909   3.7383
 EE7  H22  H  HCH2  0   0.275   -6.7530  -1.7096   1.0004
 EE7  H23  H  HCH2  0   0.282   -5.9830  -2.0738  -0.5232
 EE7  H24  H  HCH2  0   0.216   -5.7051   0.6572   0.8449
 EE7  H25  H  HCH2  0   0.254   -5.1308   0.2015  -0.7527
 EE7  H26  H  HCH2  0   0.211   -8.0527   1.4029   1.0014
 EE7  H27  H  HCH2  0   0.251   -8.3547  -0.3353   0.9446
 EE7  H28  H  HCH2  0   0.253   -9.8583  -0.1132  -0.9420
 EE7  H29  H  HCH2  0   0.272  -10.3555   0.9412   0.3706
 EE7  H30  H  HCH2  0   0.269   -8.3252   2.7015  -2.8242
 EE7  H31  H  HCH2  0   0.246   -8.5957   0.9608  -2.9119
 EE7  H32  H  HCH2  0   0.252   -6.3005   1.3804  -2.2389
 EE7  H33  H  HCH2  0   0.207   -6.8143   2.4506  -0.9292
 EE7  H34  H  HCH2  0   0.250  -12.0622   2.0931  -0.3474
 EE7  H35  H  HCH2  0   0.248  -11.0075   2.9773   0.7702
 EE7  H36  H  HNH1  0   0.402    4.4578   0.2278  -0.4079
 EE7  CAV  C  CH2   0  -0.361    0.2758  -3.9652  -0.4321
 EE7  CBI  C  CH2   0  -0.350   -5.9063  -1.4482   0.3648

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
 EE7  NBH  CBG  triple    1.154  0.020  1.154
 EE7  CBG  CBE  single    1.412  0.020  1.412
 EE7  CBE  NBD  aromatic  1.376  0.020  1.376
 EE7  CBE  CBF  aromatic  1.370  0.020  1.370
 EE7  CBI  NBD  single    1.447  0.020  1.447
 EE7  CBI  CBJ  single    1.528  0.020  1.528
 EE7  CAJ  CAH  single    1.491  0.020  1.491
 EE7  CAJ  CAK  single    1.510  0.020  1.510
 EE7  NBD  CAZ  aromatic  1.363  0.020  1.363
 EE7  CBF  CBA  aromatic  1.421  0.020  1.421
 EE7  CAH  SAI  aromatic  1.741  0.020  1.741
 EE7  CAH  CAG  aromatic  1.354  0.020  1.354
 EE7  SAI  C4   aromatic  1.730  0.020  1.730
 EE7  CAG  C5   aromatic  1.427  0.020  1.427
 EE7  CBP  CBO  single    1.518  0.020  1.518
 EE7  CBP  NBK  single    1.452  0.020  1.452
 EE7  FAN  CAK  single    1.339  0.020  1.339
 EE7  CAU  CAT  single    1.520  0.020  1.520
 EE7  CAU  CAP  single    1.526  0.020  1.526
 EE7  CAZ  CBA  aromatic  1.414  0.020  1.414
 EE7  CAZ  CAY  aromatic  1.395  0.020  1.395
 EE7  CBA  CBB  aromatic  1.408  0.020  1.408
 EE7  C4   C5   aromatic  1.390  0.020  1.390
 EE7  C4   N3   aromatic  1.333  0.020  1.333
 EE7  CBJ  NBK  single    1.447  0.020  1.447
 EE7  C5   C6   aromatic  1.421  0.020  1.421
 EE7  CAK  FAM  single    1.341  0.020  1.341
 EE7  CAK  FAL  single    1.339  0.020  1.339
 EE7  N3   C2   aromatic  1.318  0.020  1.318
 EE7  CAT  NAS  single    1.451  0.020  1.451
 EE7  FBT  CBR  single    1.376  0.020  1.376
 EE7  C6   NAO  single    1.337  0.020  1.337
 EE7  C6   N1   aromatic  1.333  0.020  1.333
 EE7  CBC  CBB  single    1.499  0.020  1.499
 EE7  CBB  CAW  aromatic  1.388  0.020  1.388
 EE7  CAY  CAX  aromatic  1.377  0.020  1.377
 EE7  CBO  NBN  single    1.451  0.020  1.451
 EE7  NAO  CAP  single    1.451  0.020  1.451
 EE7  C2   N1   aromatic  1.328  0.020  1.328
 EE7  NBK  CBL  single    1.451  0.020  1.451
 EE7  CAP  CAQ  single    1.522  0.020  1.522
 EE7  CBR  CBQ  single    1.525  0.020  1.525
 EE7  CAW  CAX  aromatic  1.410  0.020  1.410
 EE7  CAW  CAV  single    1.507  0.020  1.507
 EE7  NAS  CAV  single    1.453  0.020  1.453
 EE7  NAS  CAR  single    1.449  0.020  1.449
 EE7  CBL  CBM  single    1.518  0.020  1.518
 EE7  NBN  CBQ  single    1.345  0.020  1.345
 EE7  NBN  CBM  single    1.450  0.020  1.450
 EE7  CBQ  OBS  double    1.220  0.020  1.220
 EE7  CAQ  CAR  single    1.520  0.020  1.520
 EE7  C2   H1   single    0.930  0.020  1.080
 EE7  CAG  H2   single    0.930  0.020  1.080
 EE7  CAJ  H3   single    0.970  0.020  1.090
 EE7  CAJ  H4   single    0.970  0.020  1.090
 EE7  CAP  H5   single    0.970  0.020  1.090
 EE7  CAQ  H6   single    0.970  0.020  1.090
 EE7  CAQ  H7   single    0.970  0.020  1.090
 EE7  CAR  H8   single    0.970  0.020  1.090
 EE7  CAR  H9   single    0.970  0.020  1.090
 EE7  CAT  H10  single    0.970  0.020  1.090
 EE7  CAT  H11  single    0.970  0.020  1.090
 EE7  CAU  H12  single    0.970  0.020  1.090
 EE7  CAU  H13  single    0.970  0.020  1.090
 EE7  CAV  H14  single    0.970  0.020  1.090
 EE7  CAV  H15  single    0.970  0.020  1.090
 EE7  CAX  H16  single    0.930  0.020  1.080
 EE7  CAY  H17  single    0.930  0.020  1.080
 EE7  CBC  H18  single    0.970  0.020  1.090
 EE7  CBC  H19  single    0.970  0.020  1.090
 EE7  CBC  H20  single    0.970  0.020  1.090
 EE7  CBF  H21  single    0.930  0.020  1.080
 EE7  CBI  H22  single    0.970  0.020  1.090
 EE7  CBI  H23  single    0.970  0.020  1.090
 EE7  CBJ  H24  single    0.970  0.020  1.090
 EE7  CBJ  H25  single    0.970  0.020  1.090
 EE7  CBL  H26  single    0.970  0.020  1.090
 EE7  CBL  H27  single    0.970  0.020  1.090
 EE7  CBM  H28  single    0.970  0.020  1.090
 EE7  CBM  H29  single    0.970  0.020  1.090
 EE7  CBO  H30  single    0.970  0.020  1.090
 EE7  CBO  H31  single    0.970  0.020  1.090
 EE7  CBP  H32  single    0.970  0.020  1.090
 EE7  CBP  H33  single    0.970  0.020  1.090
 EE7  CBR  H34  single    0.970  0.020  1.090
 EE7  CBR  H35  single    0.970  0.020  1.090
 EE7  NAO  H36  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
 EE7  SAI  C4   N3   123.37  3.000
 EE7  N3   C4   C5   125.52  3.000
 EE7  SAI  C4   C5   111.12  3.000
 EE7  CAG  C5   C6   131.98  3.000
 EE7  C6   C5   C4   115.35  3.000
 EE7  CAG  C5   C4   112.66  3.000
 EE7  NAO  C6   N1   119.30  3.000
 EE7  N1   C6   C5   119.27  3.000
 EE7  NAO  C6   C5   121.42  3.000
 EE7  C2   N1   C6   118.56  3.000
 EE7  C2   N3   C4   113.32  3.000
 EE7  H1   C2   N3   116.31  3.000
 EE7  H1   C2   N1   115.72  3.000
 EE7  N3   C2   N1   127.97  3.000
 EE7  H2   CAG  CAH  122.27  3.000
 EE7  H2   CAG  C5   125.17  3.000
 EE7  CAH  CAG  C5   112.56  3.000
 EE7  SAI  CAH  CAJ  120.82  3.000
 EE7  SAI  CAH  CAG  112.35  3.000
 EE7  CAJ  CAH  CAG  126.82  3.000
 EE7  H4   CAJ  H3   106.81  3.000
 EE7  H4   CAJ  CAK  108.20  3.000
 EE7  H3   CAJ  CAK  108.69  3.000
 EE7  H4   CAJ  CAH  109.02  3.000
 EE7  H3   CAJ  CAH  111.74  3.000
 EE7  CAK  CAJ  CAH  112.19  3.000
 EE7  FAN  CAK  FAM  106.98  3.000
 EE7  FAM  CAK  FAL  106.75  3.000
 EE7  FAN  CAK  FAL  107.13  3.000
 EE7  FAL  CAK  CAJ  111.99  3.000
 EE7  FAM  CAK  CAJ  112.05  3.000
 EE7  FAN  CAK  CAJ  111.62  3.000
 EE7  H5   CAP  NAO  107.56  3.000
 EE7  H5   CAP  CAU  108.92  3.000
 EE7  NAO  CAP  CAU  112.02  3.000
 EE7  H5   CAP  CAQ  108.88  3.000
 EE7  NAO  CAP  CAQ  109.74  3.000
 EE7  CAU  CAP  CAQ  109.64  3.000
 EE7  H7   CAQ  H6   107.42  3.000
 EE7  H7   CAQ  CAR  109.43  3.000
 EE7  H6   CAQ  CAR  109.23  3.000
 EE7  H7   CAQ  CAP  110.42  3.000
 EE7  H6   CAQ  CAP  109.56  3.000
 EE7  CAR  CAQ  CAP  110.72  3.000
 EE7  H9   CAR  H8   106.51  3.000
 EE7  H9   CAR  NAS  111.16  3.000
 EE7  H8   CAR  NAS  109.19  3.000
 EE7  H9   CAR  CAQ  109.32  3.000
 EE7  H8   CAR  CAQ  108.96  3.000
 EE7  NAS  CAR  CAQ  111.55  3.000
 EE7  H11  CAT  H10  106.55  3.000
 EE7  H11  CAT  NAS  108.71  3.000
 EE7  H10  CAT  NAS  111.56  3.000
 EE7  H11  CAT  CAU  109.27  3.000
 EE7  H10  CAT  CAU  109.54  3.000
 EE7  NAS  CAT  CAU  111.08  3.000
 EE7  H13  CAU  H12  107.53  3.000
 EE7  H13  CAU  CAT  109.36  3.000
 EE7  H12  CAU  CAT  109.57  3.000
 EE7  H13  CAU  CAP  109.20  3.000
 EE7  H12  CAU  CAP  110.34  3.000
 EE7  CAT  CAU  CAP  110.77  3.000
 EE7  CBB  CAW  CAX  120.41  3.000
 EE7  CAX  CAW  CAV  119.03  3.000
 EE7  CBB  CAW  CAV  120.56  3.000
 EE7  H16  CAX  CAY  118.73  3.000
 EE7  H16  CAX  CAW  118.15  3.000
 EE7  CAY  CAX  CAW  123.11  3.000
 EE7  H17  CAY  CAZ  122.45  3.000
 EE7  H17  CAY  CAX  120.94  3.000
 EE7  CAZ  CAY  CAX  116.61  3.000
 EE7  NBD  CAZ  CBA  108.59  3.000
 EE7  CBA  CAZ  CAY  121.58  3.000
 EE7  NBD  CAZ  CAY  129.83  3.000
 EE7  CBF  CBA  CBB  132.52  3.000
 EE7  CBB  CBA  CAZ  120.76  3.000
 EE7  CBF  CBA  CAZ  106.72  3.000
 EE7  CBC  CBB  CBA  120.67  3.000
 EE7  CBC  CBB  CAW  121.80  3.000
 EE7  CBA  CBB  CAW  117.53  3.000
 EE7  H20  CBC  H19  108.61  3.000
 EE7  H20  CBC  H18  107.32  3.000
 EE7  H19  CBC  H18  106.92  3.000
 EE7  H20  CBC  CBB  112.08  3.000
 EE7  H19  CBC  CBB  110.66  3.000
 EE7  H18  CBC  CBB  111.04  3.000
 EE7  NBD  CBE  CBG  121.41  3.000
 EE7  NBD  CBE  CBF  110.62  3.000
 EE7  CBG  CBE  CBF  127.97  3.000
 EE7  H21  CBF  CBE  125.17  3.000
 EE7  H21  CBF  CBA  128.51  3.000
 EE7  CBE  CBF  CBA  106.31  3.000
 EE7  NBH  CBG  CBE  180.00  3.000
 EE7  H25  CBJ  H24  106.48  3.000
 EE7  H25  CBJ  NBK  108.57  3.000
 EE7  H24  CBJ  NBK  112.28  3.000
 EE7  H25  CBJ  CBI  108.27  3.000
 EE7  H24  CBJ  CBI  110.08  3.000
 EE7  NBK  CBJ  CBI  110.97  3.000
 EE7  H27  CBL  H26  107.09  3.000
 EE7  H27  CBL  NBK  110.20  3.000
 EE7  H26  CBL  NBK  111.77  3.000
 EE7  H27  CBL  CBM  107.80  3.000
 EE7  H26  CBL  CBM  109.31  3.000
 EE7  NBK  CBL  CBM  110.53  3.000
 EE7  H29  CBM  H28  107.23  3.000
 EE7  H29  CBM  NBN  111.40  3.000
 EE7  H28  CBM  NBN  109.29  3.000
 EE7  H29  CBM  CBL  108.95  3.000
 EE7  H28  CBM  CBL  109.60  3.000
 EE7  NBN  CBM  CBL  110.30  3.000
 EE7  H31  CBO  H30  107.97  3.000
 EE7  H31  CBO  NBN  109.09  3.000
 EE7  H30  CBO  NBN  109.66  3.000
 EE7  H31  CBO  CBP  109.57  3.000
 EE7  H30  CBO  CBP  110.16  3.000
 EE7  NBN  CBO  CBP  110.35  3.000
 EE7  H33  CBP  H32  107.32  3.000
 EE7  H33  CBP  NBK  112.02  3.000
 EE7  H32  CBP  NBK  109.09  3.000
 EE7  H33  CBP  CBO  109.19  3.000
 EE7  H32  CBP  CBO  108.54  3.000
 EE7  NBK  CBP  CBO  110.57  3.000
 EE7  OBS  CBQ  NBN  123.86  3.000
 EE7  OBS  CBQ  CBR  119.91  3.000
 EE7  NBN  CBQ  CBR  116.23  3.000
 EE7  H35  CBR  H34  108.53  3.000
 EE7  H35  CBR  FBT  108.65  3.000
 EE7  H34  CBR  FBT  108.64  3.000
 EE7  H35  CBR  CBQ  111.14  3.000
 EE7  H34  CBR  CBQ  111.30  3.000
 EE7  FBT  CBR  CBQ  108.51  3.000
 EE7  H36  NAO  CAP  116.57  3.000
 EE7  H36  NAO  C6   117.59  3.000
 EE7  CAP  NAO  C6   124.50  3.000
 EE7  CAV  NAS  CAT  111.42  3.000
 EE7  CAV  NAS  CAR  112.07  3.000
 EE7  CAT  NAS  CAR  111.23  3.000
 EE7  CBI  NBD  CBE  125.56  3.000
 EE7  CBI  NBD  CAZ  126.61  3.000
 EE7  CBE  NBD  CAZ  107.77  3.000
 EE7  CBP  NBK  CBL  110.25  3.000
 EE7  CBL  NBK  CBJ  112.59  3.000
 EE7  CBP  NBK  CBJ  112.43  3.000
 EE7  CBQ  NBN  CBO  121.58  3.000
 EE7  CBQ  NBN  CBM  125.10  3.000
 EE7  CBO  NBN  CBM  113.32  3.000
 EE7  CAH  SAI  C4    91.31  3.000
 EE7  H15  CAV  H14  106.08  3.000
 EE7  H15  CAV  NAS  111.56  3.000
 EE7  H14  CAV  NAS  107.53  3.000
 EE7  H15  CAV  CAW  109.16  3.000
 EE7  H14  CAV  CAW  109.37  3.000
 EE7  NAS  CAV  CAW  112.88  3.000
 EE7  H23  CBI  H22  106.44  3.000
 EE7  H23  CBI  NBD  108.36  3.000
 EE7  H22  CBI  NBD  108.05  3.000
 EE7  H23  CBI  CBJ  110.04  3.000
 EE7  H22  CBI  CBJ  111.69  3.000
 EE7  NBD  CBI  CBJ  112.04  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
 EE7  CONST_01  CAG  CAH  SAI  C4      0.00   0.0  0
 EE7  CONST_02  CAH  CAG  C5   C4      0.00   0.0  0
 EE7  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 EE7  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 EE7  CONST_05  SAI  CAH  CAG  C5      0.00   0.0  0
 EE7  CONST_06  CAH  SAI  C4   C5      0.00   0.0  0
 EE7  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 EE7  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 EE7  CONST_09  CAH  CAG  C5   C6    180.00   0.0  0
 EE7  CONST_10  SAI  C4   C5   C6    180.00   0.0  0
 EE7  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 EE7  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 EE7  CONST_13  CAG  C5   C6   N1    180.00   0.0  0
 EE7  CONST_14  CAH  SAI  C4   N3    180.00   0.0  0
 EE7  CONST_15  CAG  C5   C4   N3    180.00   0.0  0
 EE7  CONST_16  SAI  C4   N3   C2    180.00   0.0  0
 EE7  CONST_17  SAI  C4   C5   CAG     0.00   0.0  0
 EE7  CONST_18  CBF  CBA  CBB  CAW   180.00   0.0  0
 EE7  CONST_19  CAZ  CBA  CBB  CAW     0.00   0.0  0
 EE7  CONST_20  CAZ  CAY  CAX  CAW     0.00   0.0  0
 EE7  CONST_21  NBD  CAZ  CAY  CAX   180.00   0.0  0
 EE7  CONST_22  CBA  CAZ  CAY  CAX     0.00   0.0  0
 EE7  CONST_23  CBA  CBB  CAW  CAX     0.00   0.0  0
 EE7  CONST_24  CBE  NBD  CAZ  CAY   180.00   0.0  0
 EE7  CONST_25  CBF  CBA  CAZ  CAY   180.00   0.0  0
 EE7  CONST_26  CBB  CBA  CAZ  CAY     0.00   0.0  0
 EE7  CONST_27  CBB  CAW  CAX  CAY     0.00   0.0  0
 EE7  CONST_28  CBF  CBE  NBD  CAZ     0.00   0.0  0
 EE7  CONST_29  CBE  CBF  CBA  CAZ     0.00   0.0  0
 EE7  CONST_30  NBD  CBE  CBF  CBA     0.00   0.0  0
 EE7  CONST_31  CBE  NBD  CAZ  CBA     0.00   0.0  0
 EE7  CONST_32  CBE  CBF  CBA  CBB   180.00   0.0  0
 EE7  CONST_33  NBD  CAZ  CBA  CBB   180.00   0.0  0
 EE7  CONST_34  NBD  CAZ  CBA  CBF     0.00   0.0  0
 EE7  CONST_35  CAJ  CAH  SAI  C4    180.00   0.0  0
 EE7  CONST_36  NAO  C6   C5   C4    180.00   0.0  0
 EE7  CONST_37  CAJ  CAH  CAG  C5    180.00   0.0  0
 EE7  CONST_38  NAO  C6   N1   C2    180.00   0.0  0
 EE7  CONST_39  NAO  C6   C5   CAG     0.00   0.0  0
 EE7  CONST_40  CBA  CBB  CAW  CAV   180.00   0.0  0
 EE7  CONST_41  CAY  CAX  CAW  CAV   180.00   0.0  0
 EE7  CONST_42  CBC  CBB  CAW  CAX   180.00   0.0  0
 EE7  CONST_43  CBI  NBD  CAZ  CAY     0.00   0.0  0
 EE7  CONST_44  CBG  CBE  NBD  CAZ   180.00   0.0  0
 EE7  CONST_45  CBC  CBB  CBA  CAZ   180.00   0.0  0
 EE7  CONST_46  CBG  CBE  CBF  CBA   180.00   0.0  0
 EE7  CONST_47  CBI  NBD  CAZ  CBA   180.00   0.0  0
 EE7  CONST_48  CBF  CBA  CBB  CBC     0.00   0.0  0
 EE7  CONST_49  CBI  NBD  CBE  CBF   180.00   0.0  0
 EE7  CONST_50  CAP  NAO  C6   C5    180.00   0.0  0
 EE7  CONST_51  CAP  NAO  C6   N1      0.00   0.0  0
 EE7  CONST_52  H2   CAG  C5   C4    180.00   0.0  0
 EE7  CONST_53  H1   C2   N3   C4    180.00   0.0  0
 EE7  CONST_54  H17  CAY  CAX  CAW   180.00   0.0  0
 EE7  CONST_55  H21  CBF  CBA  CAZ   180.00   0.0  0
 EE7  CONST_56  H16  CAX  CAY  CAZ   180.00   0.0  0
 EE7  CONST_57  CBR  CBQ  NBN  CBM     0.00   0.0  0
 EE7  CONST_58  OBS  CBQ  NBN  CBM   180.00   0.0  0
 EE7  CONST_59  CBR  CBQ  NBN  CBO   180.00   0.0  0
 EE7  CONST_60  OBS  CBQ  NBN  CBO     0.00   0.0  0
 EE7  CONST_61  H36  NAO  C6   C5      0.00   0.0  0
 EE7  Var_01    NAS  CAT  CAU  CAP   -56.94  30.0  1
 EE7  Var_02    NAS  CAR  CAQ  CAP    56.34  30.0  1
 EE7  Var_03    CAT  NAS  CAR  CAQ   -59.30  30.0  1
 EE7  Var_04    CAU  CAT  NAS  CAR    59.49  30.0  1
 EE7  Var_05    CBO  CBP  NBK  CBL   -59.14  30.0  1
 EE7  Var_06    CBO  NBN  CBM  CBL    53.90  30.0  1
 EE7  Var_07    CBP  NBK  CBL  CBM    59.27  30.0  1
 EE7  Var_08    CBP  CBO  NBN  CBM   -53.78  30.0  1
 EE7  Var_09    NBN  CBO  CBP  NBK    55.63  30.0  1
 EE7  Var_10    NBN  CBM  CBL  NBK   -55.91  30.0  1
 EE7  Var_11    CAW  CAV  NAS  CAR   -69.18  30.0  3
 EE7  Var_12    NAS  CAV  CAW  CAX   110.05  30.0  2
 EE7  Var_13    CAK  CAJ  CAH  CAG    99.82  30.0  2
 EE7  Var_14    CBJ  CBI  NBD  CAZ   -93.82  30.0  3
 EE7  Var_15    NBK  CBJ  CBI  NBD  -175.97  30.0  3
 EE7  Var_16    H18  CBC  CBB  CAW   -67.78  30.0  2
 EE7  Var_17    FAN  CAK  CAJ  CAH   179.68  30.0  3
 EE7  Var_18    NBN  CBQ  CBR  FBT  -178.11  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
 EE7  chir_01  CAP  CAU  NAO  CAQ  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
 EE7  plan-1  C6   0.020
 EE7  plan-1  CAP  0.020
 EE7  plan-1  NAO  0.020
 EE7  plan-1  H36  0.020
 EE7  plan-2  C4   0.020
 EE7  plan-2  C5   0.020
 EE7  plan-2  C6   0.020
 EE7  plan-2  N1   0.020
 EE7  plan-2  N3   0.020
 EE7  plan-2  C2   0.020
 EE7  plan-2  CAG  0.020
 EE7  plan-2  CAH  0.020
 EE7  plan-2  CAJ  0.020
 EE7  plan-2  NAO  0.020
 EE7  plan-2  SAI  0.020
 EE7  plan-2  H1   0.020
 EE7  plan-2  H2   0.020
 EE7  plan-3  CAW  0.020
 EE7  plan-3  CAX  0.020
 EE7  plan-3  CAY  0.020
 EE7  plan-3  CAZ  0.020
 EE7  plan-3  CBA  0.020
 EE7  plan-3  CBB  0.020
 EE7  plan-3  CBC  0.020
 EE7  plan-3  CBE  0.020
 EE7  plan-3  CBF  0.020
 EE7  plan-3  CBG  0.020
 EE7  plan-3  NBD  0.020
 EE7  plan-3  NBH  0.020
 EE7  plan-3  H16  0.020
 EE7  plan-3  H17  0.020
 EE7  plan-3  H21  0.020
 EE7  plan-3  CAV  0.020
 EE7  plan-3  CBI  0.020
 EE7  plan-4  CBM  0.020
 EE7  plan-4  CBO  0.020
 EE7  plan-4  CBQ  0.020
 EE7  plan-4  CBR  0.020
 EE7  plan-4  NBN  0.020
 EE7  plan-4  OBS  0.020

