# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:39:47 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]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(C[C@@H]6CNC(=O)CO6)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
 EEV  EEV  4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]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  72  42  .  2022-07-24  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_EEV
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
 EEV  C4   C  CR56  0  -0.027  -5.8168  -1.5169  -1.1284
 EEV  C5   C  CR56  0   0.030  -5.0984  -0.4879  -0.5311
 EEV  C6   C  CR6   0   0.540  -3.9944  -0.0009  -1.2807
 EEV  N1   N  N     0  -0.477  -3.7229  -0.5439  -2.4680
 EEV  N3   N  N     0  -0.440  -5.5526  -2.0568  -2.3185
 EEV  C2   C  CR16  0   0.044  -4.5057  -1.5198  -2.9136
 EEV  CAI  C  CR16  0  -0.309   3.9485   1.7086  -2.0003
 EEV  CAJ  C  CR16  0  -0.312   5.0511   1.0585  -1.4950
 EEV  CAK  C  CR15  0  -0.236  -5.6227  -0.1196   0.7439
 EEV  CAL  C  CR15  0  -0.396   4.9862   1.9436   2.0013
 EEV  CAM  C  CH2   0  -0.449  -1.7764   2.9342  -1.1070
 EEV  CAN  C  CH2   0  -0.431  -0.8066   0.6400  -1.1381
 EEV  CAO  C  CH2   0  -0.282  -0.4903   3.4290  -1.7511
 EEV  CAP  C  CH2   0  -0.280   0.4412   1.2246  -1.7801
 EEV  CAQ  C  CH2   0  -0.296   5.4178  -3.2176  -0.1135
 EEV  CAR  C  CH2   0  -0.243   8.1874  -2.5130   0.0031
 EEV  CAS  C  CH2   0  -0.364   1.8918   3.1472  -1.8581
 EEV  CAU  C  CH2   0  -0.367   7.3681  -0.1583   0.2082
 EEV  CBB  C  C     0   0.485   6.4760  -4.3035  -0.0818
 EEV  CBC  C  CR6   0  -0.004   3.3263   2.6521   0.1475
 EEV  CBD  C  CR5   0  -0.167  -6.7039  -0.8552   1.0945
 EEV  CBE  C  CR5   0   0.315   6.1066   1.1593   1.9303
 EEV  CBF  C  CR6   0   0.050   3.0856   2.4958  -1.2096
 EEV  CBH  C  CR56  0   0.043   4.4507   1.9966   0.6866
 EEV  CBK  C  CR56  0   0.392   5.2971   1.2142  -0.1308
 EEV  CBL  C  CH1   0  -0.070  -2.0311   1.4819  -1.4838
 EEV  CBM  C  CH1   0   0.006   7.0307  -1.6240   0.4168
 EEV  CBP  C  CT    0   0.988  -8.8432  -0.1164   2.1462
 EEV  FAD  F  F     0  -0.307  -9.6153  -0.8533   1.3333
 EEV  FAE  F  F     0  -0.305  -9.5086   0.0184   3.3000
 EEV  FAF  F  F     0  -0.302  -8.7552   1.1011   1.5967
 EEV  NAB  N  NS    0  -0.236   7.6982   0.5240   3.8392
 EEV  NAX  N  NH1   0  -0.628   7.7486  -3.8937  -0.0199
 EEV  NAY  N  NH1   0  -0.671  -3.2317   0.9991  -0.8287
 EEV  NBN  N  NT    0  -0.396   0.6379   2.6023  -1.3742
 EEV  NBO  N  NR5   0  -0.578   6.3082   0.7208   0.6403
 EEV  OAZ  O  O2    0  -0.473   5.9078  -1.9284  -0.3734
 EEV  SBA  S  S2    0   0.235  -7.1288  -2.0263  -0.1223
 EEV  H1   H  HCR6  0   0.256  -4.2456  -1.9243  -3.8860
 EEV  H2   H  HCH3  0   0.256   1.5153   2.9378   1.2643
 EEV  H3   H  HCH3  0   0.241   2.9274   3.7253   1.9707
 EEV  H4   H  HCH3  0   0.242   2.1419   4.4046   0.5518
 EEV  H5   H  HCR6  0   0.250   3.7214   1.6050  -3.0549
 EEV  H6   H  HCR6  0   0.263   5.6777   0.4490  -2.1309
 EEV  H7   H  HCR5  0   0.277  -5.2156   0.6506   1.3853
 EEV  H8   H  HCR5  0   0.275   4.6140   2.4175   2.8952
 EEV  H9   H  HCH2  0   0.227  -1.6882   3.0250  -0.0196
 EEV  H10  H  HCH2  0   0.246  -2.6113   3.5625  -1.4251
 EEV  H11  H  HCH2  0   0.240  -0.9483  -0.3881  -1.4775
 EEV  H12  H  HCH2  0   0.221  -0.6802   0.6150  -0.0517
 EEV  H13  H  HCH2  0   0.189  -0.6239   3.4633  -2.8478
 EEV  H14  H  HCH2  0   0.240  -0.2970   4.4547  -1.4287
 EEV  H15  H  HCH2  0   0.245   1.3104   0.6351  -1.4828
 EEV  H16  H  HCH2  0   0.186   0.3614   1.1363  -2.8797
 EEV  H17  H  HCH2  0   0.277   4.7000  -3.4613  -0.8978
 EEV  H18  H  HCH2  0   0.253   4.8803  -3.2579   0.8445
 EEV  H19  H  HCH2  0   0.247   8.5648  -2.2139  -0.9803
 EEV  H20  H  HCH2  0   0.263   9.0069  -2.4147   0.7157
 EEV  H21  H  HCH2  0   0.246   1.8947   4.2201  -1.6404
 EEV  H22  H  HCH2  0   0.219   1.9818   3.0621  -2.9546
 EEV  H23  H  HCH2  0   0.315  -7.6291  -1.7208   2.8281
 EEV  H24  H  HCH2  0   0.314  -6.9312  -0.1255   3.0654
 EEV  H25  H  HCH2  0   0.295   8.2823   0.0906   0.7497
 EEV  H26  H  HCH2  0   0.293   7.5698   0.0363  -0.8456
 EEV  H27  H  HCH1  0   0.244  -2.1992   1.4260  -2.5620
 EEV  H28  H  HCH1  0   0.243   6.8059  -1.7999   1.4808
 EEV  H29  H  HNH1  0   0.404   8.4603  -4.6098  -0.0144
 EEV  H30  H  HNH1  0   0.403  -3.4050   1.3345   0.1056
 EEV  CAT  C  CH2   0  -0.716  -7.4871  -0.7441   2.3586
 EEV  CAA  C  CH3   0  -0.739   2.4369   3.4715   1.0326
 EEV  CAG  C  CSP   0   0.011   6.9855   0.8104   2.9784
 EEV  OAC  O  O     0  -0.503   6.1447  -5.4815  -0.0837

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
 EEV  NAB  CAG  triple    1.154  0.020  1.154
 EEV  CAG  CBE  single    1.412  0.020  1.412
 EEV  CBE  CAL  aromatic  1.370  0.020  1.370
 EEV  CBE  NBO  aromatic  1.377  0.020  1.377
 EEV  CAT  CBD  single    1.491  0.020  1.491
 EEV  CAT  CBP  single    1.509  0.020  1.509
 EEV  CAU  NBO  single    1.443  0.020  1.443
 EEV  CAU  CBM  single    1.518  0.020  1.518
 EEV  CAL  CBH  aromatic  1.421  0.020  1.421
 EEV  NBO  CBK  aromatic  1.364  0.020  1.364
 EEV  CBD  SBA  aromatic  1.741  0.020  1.741
 EEV  CBD  CAK  aromatic  1.354  0.020  1.354
 EEV  SBA  C4   aromatic  1.730  0.020  1.730
 EEV  FAF  CBP  single    1.339  0.020  1.339
 EEV  CAK  C5   aromatic  1.427  0.020  1.427
 EEV  CBK  CBH  aromatic  1.413  0.020  1.413
 EEV  CBK  CAJ  aromatic  1.395  0.020  1.395
 EEV  CBH  CBC  aromatic  1.409  0.020  1.409
 EEV  C4   C5   aromatic  1.390  0.020  1.390
 EEV  C4   N3   aromatic  1.333  0.020  1.333
 EEV  CAM  CAO  single    1.521  0.020  1.521
 EEV  CAM  CBL  single    1.522  0.020  1.522
 EEV  CAR  CBM  single    1.516  0.020  1.516
 EEV  CAR  NAX  single    1.449  0.020  1.449
 EEV  CBP  FAD  single    1.342  0.020  1.342
 EEV  CBP  FAE  single    1.339  0.020  1.339
 EEV  C5   C6   aromatic  1.421  0.020  1.421
 EEV  CBM  OAZ  single    1.406  0.020  1.406
 EEV  OAZ  CAQ  single    1.404  0.020  1.404
 EEV  N3   C2   aromatic  1.318  0.020  1.318
 EEV  CAO  NBN  single    1.449  0.020  1.449
 EEV  CAA  CBC  single    1.499  0.020  1.499
 EEV  C6   NAY  single    1.336  0.020  1.336
 EEV  C6   N1   aromatic  1.334  0.020  1.334
 EEV  CAJ  CAI  aromatic  1.376  0.020  1.376
 EEV  CBC  CBF  aromatic  1.387  0.020  1.387
 EEV  NAY  CBL  single    1.450  0.020  1.450
 EEV  C2   N1   aromatic  1.328  0.020  1.328
 EEV  CBL  CAN  single    1.526  0.020  1.526
 EEV  NAX  CBB  single    1.338  0.020  1.338
 EEV  CAI  CBF  aromatic  1.411  0.020  1.411
 EEV  CBF  CAS  single    1.507  0.020  1.507
 EEV  CAQ  CBB  single    1.517  0.020  1.517
 EEV  CBB  OAC  double    1.224  0.020  1.224
 EEV  NBN  CAS  single    1.450  0.020  1.450
 EEV  NBN  CAP  single    1.450  0.020  1.450
 EEV  CAN  CAP  single    1.520  0.020  1.520
 EEV  C2   H1   single    0.930  0.020  1.080
 EEV  CAA  H2   single    0.970  0.020  1.090
 EEV  CAA  H3   single    0.970  0.020  1.090
 EEV  CAA  H4   single    0.970  0.020  1.090
 EEV  CAI  H5   single    0.930  0.020  1.080
 EEV  CAJ  H6   single    0.930  0.020  1.080
 EEV  CAK  H7   single    0.930  0.020  1.080
 EEV  CAL  H8   single    0.930  0.020  1.080
 EEV  CAM  H9   single    0.970  0.020  1.090
 EEV  CAM  H10  single    0.970  0.020  1.090
 EEV  CAN  H11  single    0.970  0.020  1.090
 EEV  CAN  H12  single    0.970  0.020  1.090
 EEV  CAO  H13  single    0.970  0.020  1.090
 EEV  CAO  H14  single    0.970  0.020  1.090
 EEV  CAP  H15  single    0.970  0.020  1.090
 EEV  CAP  H16  single    0.970  0.020  1.090
 EEV  CAQ  H17  single    0.970  0.020  1.090
 EEV  CAQ  H18  single    0.970  0.020  1.090
 EEV  CAR  H19  single    0.970  0.020  1.090
 EEV  CAR  H20  single    0.970  0.020  1.090
 EEV  CAS  H21  single    0.970  0.020  1.090
 EEV  CAS  H22  single    0.970  0.020  1.090
 EEV  CAT  H23  single    0.970  0.020  1.090
 EEV  CAT  H24  single    0.970  0.020  1.090
 EEV  CAU  H25  single    0.970  0.020  1.090
 EEV  CAU  H26  single    0.970  0.020  1.090
 EEV  CBL  H27  single    0.970  0.020  1.090
 EEV  CBM  H28  single    0.970  0.020  1.090
 EEV  NAX  H29  single    0.860  0.020  1.020
 EEV  NAY  H30  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
 EEV  SBA  C4   N3   123.37  3.000
 EEV  N3   C4   C5   125.52  3.000
 EEV  SBA  C4   C5   111.11  3.000
 EEV  CAK  C5   C6   131.96  3.000
 EEV  C6   C5   C4   115.39  3.000
 EEV  CAK  C5   C4   112.65  3.000
 EEV  NAY  C6   N1   119.32  3.000
 EEV  N1   C6   C5   119.23  3.000
 EEV  NAY  C6   C5   121.44  3.000
 EEV  C2   N1   C6   118.56  3.000
 EEV  C2   N3   C4   113.28  3.000
 EEV  H1   C2   N3   116.30  3.000
 EEV  H1   C2   N1   115.69  3.000
 EEV  N3   C2   N1   128.01  3.000
 EEV  H5   CAI  CBF  118.08  3.000
 EEV  H5   CAI  CAJ  118.69  3.000
 EEV  CBF  CAI  CAJ  123.23  3.000
 EEV  H6   CAJ  CBK  122.41  3.000
 EEV  H6   CAJ  CAI  120.99  3.000
 EEV  CBK  CAJ  CAI  116.59  3.000
 EEV  H7   CAK  CBD  122.26  3.000
 EEV  H7   CAK  C5   125.12  3.000
 EEV  CBD  CAK  C5   112.62  3.000
 EEV  H8   CAL  CBH  128.38  3.000
 EEV  H8   CAL  CBE  125.25  3.000
 EEV  CBH  CAL  CBE  106.37  3.000
 EEV  H10  CAM  H9   107.65  3.000
 EEV  H10  CAM  CBL  110.42  3.000
 EEV  H9   CAM  CBL  109.79  3.000
 EEV  H10  CAM  CAO  109.62  3.000
 EEV  H9   CAM  CAO  108.99  3.000
 EEV  CBL  CAM  CAO  110.31  3.000
 EEV  H12  CAN  H11  107.59  3.000
 EEV  H12  CAN  CBL  109.29  3.000
 EEV  H11  CAN  CBL  110.18  3.000
 EEV  H12  CAN  CAP  109.47  3.000
 EEV  H11  CAN  CAP  109.72  3.000
 EEV  CBL  CAN  CAP  110.54  3.000
 EEV  H14  CAO  H13  106.57  3.000
 EEV  H14  CAO  NBN  108.74  3.000
 EEV  H13  CAO  NBN  111.72  3.000
 EEV  H14  CAO  CAM  109.27  3.000
 EEV  H13  CAO  CAM  109.14  3.000
 EEV  NBN  CAO  CAM  111.26  3.000
 EEV  H16  CAP  H15  106.57  3.000
 EEV  H16  CAP  NBN  111.35  3.000
 EEV  H15  CAP  NBN  109.20  3.000
 EEV  H16  CAP  CAN  109.26  3.000
 EEV  H15  CAP  CAN  109.32  3.000
 EEV  NBN  CAP  CAN  111.02  3.000
 EEV  H18  CAQ  H17  107.26  3.000
 EEV  H18  CAQ  OAZ  111.46  3.000
 EEV  H17  CAQ  OAZ  107.57  3.000
 EEV  H18  CAQ  CBB  107.26  3.000
 EEV  H17  CAQ  CBB  108.32  3.000
 EEV  OAZ  CAQ  CBB  114.71  3.000
 EEV  H20  CAR  H19  107.65  3.000
 EEV  H20  CAR  NAX  108.90  3.000
 EEV  H19  CAR  NAX  110.52  3.000
 EEV  H20  CAR  CBM  110.01  3.000
 EEV  H19  CAR  CBM  110.35  3.000
 EEV  NAX  CAR  CBM  109.39  3.000
 EEV  H22  CAS  H21  105.84  3.000
 EEV  H22  CAS  NBN  111.91  3.000
 EEV  H21  CAS  NBN  107.71  3.000
 EEV  H22  CAS  CBF  109.25  3.000
 EEV  H21  CAS  CBF  109.63  3.000
 EEV  NBN  CAS  CBF  112.27  3.000
 EEV  H26  CAU  H25  106.49  3.000
 EEV  H26  CAU  NBO  108.45  3.000
 EEV  H25  CAU  NBO  109.13  3.000
 EEV  H26  CAU  CBM  110.25  3.000
 EEV  H25  CAU  CBM  109.76  3.000
 EEV  NBO  CAU  CBM  112.56  3.000
 EEV  OAC  CBB  NAX  123.52  3.000
 EEV  OAC  CBB  CAQ  120.02  3.000
 EEV  NAX  CBB  CAQ  116.44  3.000
 EEV  CBH  CBC  CBF  117.42  3.000
 EEV  CBF  CBC  CAA  122.44  3.000
 EEV  CBH  CBC  CAA  120.14  3.000
 EEV  SBA  CBD  CAT  120.95  3.000
 EEV  SBA  CBD  CAK  112.29  3.000
 EEV  CAT  CBD  CAK  126.76  3.000
 EEV  NBO  CBE  CAL  110.52  3.000
 EEV  NBO  CBE  CAG  121.71  3.000
 EEV  CAL  CBE  CAG  127.77  3.000
 EEV  CBC  CBF  CAS  120.66  3.000
 EEV  CAS  CBF  CAI  118.99  3.000
 EEV  CBC  CBF  CAI  120.34  3.000
 EEV  CBK  CBH  CBC  120.96  3.000
 EEV  CBC  CBH  CAL  132.26  3.000
 EEV  CBK  CBH  CAL  106.79  3.000
 EEV  NBO  CBK  CBH  108.51  3.000
 EEV  CBH  CBK  CAJ  121.46  3.000
 EEV  NBO  CBK  CAJ  130.03  3.000
 EEV  H27  CBL  NAY  107.53  3.000
 EEV  H27  CBL  CAN  108.59  3.000
 EEV  NAY  CBL  CAN  112.23  3.000
 EEV  H27  CBL  CAM  108.60  3.000
 EEV  CAN  CBL  CAM  109.65  3.000
 EEV  NAY  CBL  CAM  110.14  3.000
 EEV  H28  CBM  OAZ  110.19  3.000
 EEV  H28  CBM  CAU  109.40  3.000
 EEV  OAZ  CBM  CAU  108.00  3.000
 EEV  H28  CBM  CAR  109.00  3.000
 EEV  OAZ  CBM  CAR  109.20  3.000
 EEV  CAU  CBM  CAR  111.04  3.000
 EEV  FAF  CBP  FAE  107.15  3.000
 EEV  FAE  CBP  FAD  106.95  3.000
 EEV  FAF  CBP  FAD  106.77  3.000
 EEV  FAE  CBP  CAT  111.54  3.000
 EEV  FAD  CBP  CAT  111.96  3.000
 EEV  FAF  CBP  CAT  112.15  3.000
 EEV  H29  NAX  CBB  116.96  3.000
 EEV  H29  NAX  CAR  117.54  3.000
 EEV  CBB  NAX  CAR  125.49  3.000
 EEV  H30  NAY  CBL  116.76  3.000
 EEV  H30  NAY  C6   117.68  3.000
 EEV  CBL  NAY  C6   124.66  3.000
 EEV  CAS  NBN  CAP  112.39  3.000
 EEV  CAP  NBN  CAO  111.34  3.000
 EEV  CAS  NBN  CAO  111.85  3.000
 EEV  CBK  NBO  CBE  107.80  3.000
 EEV  CBK  NBO  CAU  126.55  3.000
 EEV  CBE  NBO  CAU  125.58  3.000
 EEV  CBM  OAZ  CAQ  111.93  3.000
 EEV  CBD  SBA  C4    91.34  3.000
 EEV  H24  CAT  H23  107.13  3.000
 EEV  H24  CAT  CBP  108.24  3.000
 EEV  H23  CAT  CBP  108.39  3.000
 EEV  H24  CAT  CBD  108.88  3.000
 EEV  H23  CAT  CBD  111.45  3.000
 EEV  CBP  CAT  CBD  112.56  3.000
 EEV  H4   CAA  H3   107.60  3.000
 EEV  H4   CAA  H2   106.50  3.000
 EEV  H3   CAA  H2   108.18  3.000
 EEV  H4   CAA  CBC  111.60  3.000
 EEV  H3   CAA  CBC  111.65  3.000
 EEV  H2   CAA  CBC  111.09  3.000
 EEV  NAB  CAG  CBE  180.00  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
 EEV  CONST_01  CAK  CBD  SBA  C4      0.00   0.0  0
 EEV  CONST_02  CBD  CAK  C5   C4      0.00   0.0  0
 EEV  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 EEV  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 EEV  CONST_05  SBA  CBD  CAK  C5      0.00   0.0  0
 EEV  CONST_06  CBD  SBA  C4   C5      0.00   0.0  0
 EEV  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 EEV  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 EEV  CONST_09  CBD  CAK  C5   C6    180.00   0.0  0
 EEV  CONST_10  SBA  C4   C5   C6    180.00   0.0  0
 EEV  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 EEV  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 EEV  CONST_13  CAK  C5   C6   N1    180.00   0.0  0
 EEV  CONST_14  CBD  SBA  C4   N3    180.00   0.0  0
 EEV  CONST_15  CAK  C5   C4   N3    180.00   0.0  0
 EEV  CONST_16  SBA  C4   N3   C2    180.00   0.0  0
 EEV  CONST_17  NBO  CBK  CAJ  CAI   180.00   0.0  0
 EEV  CONST_18  CBH  CBK  CAJ  CAI     0.00   0.0  0
 EEV  CONST_19  CBH  CBC  CBF  CAI     0.00   0.0  0
 EEV  CONST_20  CBE  NBO  CBK  CAJ   180.00   0.0  0
 EEV  CONST_21  CAL  CBH  CBK  CAJ   180.00   0.0  0
 EEV  CONST_22  CBC  CBH  CBK  CAJ     0.00   0.0  0
 EEV  CONST_23  CBC  CBF  CAI  CAJ     0.00   0.0  0
 EEV  CONST_24  SBA  C4   C5   CAK     0.00   0.0  0
 EEV  CONST_25  CBK  NBO  CBE  CAL     0.00   0.0  0
 EEV  CONST_26  NBO  CBK  CBH  CAL     0.00   0.0  0
 EEV  CONST_27  CBF  CBC  CBH  CAL   180.00   0.0  0
 EEV  CONST_28  CBE  CAL  CBH  CBC   180.00   0.0  0
 EEV  CONST_29  NBO  CBK  CBH  CBC   180.00   0.0  0
 EEV  CONST_30  CBK  CBH  CAL  CBE     0.00   0.0  0
 EEV  CONST_31  CBH  CBK  NBO  CBE     0.00   0.0  0
 EEV  CONST_32  CBK  CBH  CBC  CBF     0.00   0.0  0
 EEV  CONST_33  CBK  CAJ  CAI  CBF     0.00   0.0  0
 EEV  CONST_34  NBO  CBE  CAL  CBH     0.00   0.0  0
 EEV  CONST_35  CAR  NAX  CBB  CAQ     0.00   0.0  0
 EEV  CONST_36  CAT  CBD  SBA  C4    180.00   0.0  0
 EEV  CONST_37  NAY  C6   C5   C4    180.00   0.0  0
 EEV  CONST_38  CAT  CBD  CAK  C5    180.00   0.0  0
 EEV  CONST_39  NAY  C6   N1   C2    180.00   0.0  0
 EEV  CONST_40  CAL  CBH  CBC  CAA     0.00   0.0  0
 EEV  CONST_41  CBK  CBH  CBC  CAA   180.00   0.0  0
 EEV  CONST_42  CAI  CBF  CBC  CAA   180.00   0.0  0
 EEV  CONST_43  CBH  CAL  CBE  CAG   180.00   0.0  0
 EEV  CONST_44  CBK  NBO  CBE  CAG   180.00   0.0  0
 EEV  CONST_45  CAU  NBO  CBK  CAJ     0.00   0.0  0
 EEV  CONST_46  CAS  CBF  CAI  CAJ   180.00   0.0  0
 EEV  CONST_47  NAY  C6   C5   CAK     0.00   0.0  0
 EEV  CONST_48  CAU  NBO  CBE  CAL   180.00   0.0  0
 EEV  CONST_49  CBH  CBC  CBF  CAS   180.00   0.0  0
 EEV  CONST_50  CBH  CBK  NBO  CAU   180.00   0.0  0
 EEV  CONST_51  CBL  NAY  C6   C5    180.00   0.0  0
 EEV  CONST_52  CBL  NAY  C6   N1      0.00   0.0  0
 EEV  CONST_53  OAC  CBB  NAX  CAR   180.00   0.0  0
 EEV  CONST_54  H7   CAK  C5   C4    180.00   0.0  0
 EEV  CONST_55  H1   C2   N3   C4    180.00   0.0  0
 EEV  CONST_56  H8   CAL  CBH  CBC     0.00   0.0  0
 EEV  CONST_57  H5   CAI  CBF  CBC   180.00   0.0  0
 EEV  CONST_58  H6   CAJ  CAI  CBF   180.00   0.0  0
 EEV  CONST_59  H29  NAX  CBB  CAQ   180.00   0.0  0
 EEV  CONST_60  H30  NAY  C6   C5      0.00   0.0  0
 EEV  Var_01    CAP  NBN  CAO  CAM    59.75  30.0  1
 EEV  Var_02    CAO  NBN  CAP  CAN   -59.57  30.0  1
 EEV  Var_03    CBM  CAR  NAX  CBB    19.09  30.0  1
 EEV  Var_04    NBN  CAO  CAM  CBL   -57.02  30.0  1
 EEV  Var_05    NBN  CAP  CAN  CBL    56.86  30.0  1
 EEV  Var_06    OAZ  CAQ  CBB  NAX    13.57  30.0  1
 EEV  Var_07    NBN  CAS  CBF  CAI   113.48  30.0  2
 EEV  Var_08    CBF  CAS  NBN  CAO   166.39  30.0  3
 EEV  Var_09    CBM  CAU  NBO  CBE    84.11  30.0  2
 EEV  Var_10    H17  CAQ  OAZ  CBM  -168.00  30.0  1
 EEV  Var_11    CBP  CAT  CBD  CAK   107.75  30.0  2
 EEV  Var_12    H2   CAA  CBC  CBF    76.27  30.0  2
 EEV  Var_13    FAF  CBP  CAT  CBD   -57.52  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
 EEV  chir_01  CBL  CAM  NAY  CAN  positiv
 EEV  chir_02  CBM  CAU  CAR  OAZ  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
 EEV  plan-1  C6   0.020
 EEV  plan-1  CBL  0.020
 EEV  plan-1  NAY  0.020
 EEV  plan-1  H30  0.020
 EEV  plan-2  C4   0.020
 EEV  plan-2  C5   0.020
 EEV  plan-2  C6   0.020
 EEV  plan-2  N1   0.020
 EEV  plan-2  N3   0.020
 EEV  plan-2  C2   0.020
 EEV  plan-2  CAK  0.020
 EEV  plan-2  CBD  0.020
 EEV  plan-2  NAY  0.020
 EEV  plan-2  SBA  0.020
 EEV  plan-2  H1   0.020
 EEV  plan-2  H7   0.020
 EEV  plan-2  CAT  0.020
 EEV  plan-3  CAI  0.020
 EEV  plan-3  CAJ  0.020
 EEV  plan-3  CAL  0.020
 EEV  plan-3  CAS  0.020
 EEV  plan-3  CAU  0.020
 EEV  plan-3  CBC  0.020
 EEV  plan-3  CBE  0.020
 EEV  plan-3  CBF  0.020
 EEV  plan-3  CBH  0.020
 EEV  plan-3  CBK  0.020
 EEV  plan-3  NAB  0.020
 EEV  plan-3  NBO  0.020
 EEV  plan-3  H5   0.020
 EEV  plan-3  H6   0.020
 EEV  plan-3  H8   0.020
 EEV  plan-3  CAA  0.020
 EEV  plan-3  CAG  0.020
 EEV  plan-4  CAQ  0.020
 EEV  plan-4  CAR  0.020
 EEV  plan-4  CBB  0.020
 EEV  plan-4  NAX  0.020
 EEV  plan-4  H29  0.020
 EEV  plan-4  OAC  0.020

