# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:11:11 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 1-[(2R)-2,3-dihydroxypropyl]-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: OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)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
 6E6  6E6  1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  65  38  .  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_6E6
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
 6E6  C4   C  CR56  0  -0.027    6.4247   1.1182   0.2392
 6E6  C5   C  CR56  0   0.029    5.1784   0.5048   0.2875
 6E6  C6   C  CR6   0   0.540    4.0647   1.3854   0.2390
 6E6  N1   N  N     0  -0.475    4.2754   2.6992   0.1520
 6E6  N3   N  N     0  -0.440    6.6389   2.4313   0.1542
 6E6  FAE  F  F     0  -0.307    8.5387  -2.6309  -1.2946
 6E6  CBM  C  CT    0   0.989    7.4880  -3.3176  -0.8216
 6E6  FAF  F  F     0  -0.301    6.5386  -3.2683  -1.7636
 6E6  FAG  F  F     0  -0.305    7.8725  -4.5957  -0.7148
 6E6  CBB  C  CR5   0  -0.169    6.5480  -1.3565   0.4024
 6E6  SAZ  S  S2    0   0.235    7.6972  -0.0519   0.3049
 6E6  CAN  C  CR15  0  -0.232    5.2679  -0.9162   0.3814
 6E6  C2   C  CR16  0   0.044    5.5277   3.1400   0.1188
 6E6  NAY  N  NH1   0  -0.671    2.8113   0.9258   0.2941
 6E6  CBI  C  CH1   0  -0.070    1.6233   1.7484   0.1727
 6E6  CAQ  C  CH2   0  -0.434    1.2661   2.0398  -1.2823
 6E6  CAS  C  CH2   0  -0.286   -0.0365   2.8200  -1.3681
 6E6  CAP  C  CH2   0  -0.450    0.4527   1.0653   0.8642
 6E6  CAR  C  CH2   0  -0.278   -0.8192   1.8782   0.6899
 6E6  NBJ  N  NT    0  -0.413   -1.1145   2.1048  -0.7120
 6E6  CAT  C  CH2   0  -0.328   -2.3920   2.7632  -0.8968
 6E6  CBA  C  CR6   0   0.078   -3.5453   1.8863  -0.4863
 6E6  CAL  C  CR16  0  -0.399   -4.4976   2.3314   0.4005
 6E6  CAJ  C  CR16  0  -0.285   -3.6470   0.5844  -1.0308
 6E6  CAK  C  CR16  0  -0.302   -4.6777  -0.2672  -0.7136
 6E6  CBH  C  CR56  0   0.386   -5.6412   0.1933   0.1909
 6E6  CBE  C  CR56  0   0.079   -5.5643   1.4865   0.7495
 6E6  CAM  C  CR15  0  -0.382   -6.6721   1.6271   1.6220
 6E6  CBC  C  CR5   0   0.309   -7.3576   0.4400   1.5635
 6E6  CAH  C  CSP   0   0.013   -8.5317   0.0837   2.2616
 6E6  NAA  N  NS    0  -0.237   -9.4917  -0.2021   2.8340
 6E6  NBK  N  NR5   0  -0.566   -6.7328  -0.4371   0.7061
 6E6  CAV  C  CH2   0  -0.370   -7.2117  -1.7501   0.3445
 6E6  CBL  C  CH1   0  -0.011   -8.2844  -1.7009  -0.7456
 6E6  OAD  O  OH1   0  -0.647   -7.8466  -0.9792  -1.8678
 6E6  CAO  C  CH2   0  -0.165   -8.7302  -3.1144  -1.0788
 6E6  OAB  O  OH1   0  -0.665   -9.7826  -3.0529  -2.0075
 6E6  H1   H  HCH2  0   0.315    6.1751  -3.3927   0.8433
 6E6  H2   H  HCH2  0   0.314    7.8089  -2.8834   1.2325
 6E6  H3   H  HCR5  0   0.276    4.4248  -1.5914   0.4377
 6E6  H4   H  HCR6  0   0.256    5.6465   4.2163   0.0514
 6E6  H5   H  HNH1  0   0.402    2.6766  -0.0728   0.2756
 6E6  H6   H  HCH1  0   0.244    1.8242   2.6964   0.6785
 6E6  H7   H  HCH2  0   0.243    2.0664   2.6099  -1.7584
 6E6  H8   H  HCH2  0   0.222    1.1658   1.0964  -1.8273
 6E6  H9   H  HCH2  0   0.190    0.1117   3.8245  -0.9320
 6E6  H10  H  HCH2  0   0.240   -0.3026   2.9721  -2.4168
 6E6  H11  H  HCH2  0   0.227    0.3013   0.0677   0.4385
 6E6  H12  H  HCH2  0   0.248    0.6616   0.9398   1.9287
 6E6  H13  H  HCH2  0   0.248   -1.6516   1.3405   1.1473
 6E6  H14  H  HCH2  0   0.191   -0.7239   2.8330   1.2382
 6E6  H16  H  HCH2  0   0.212   -2.4513   3.7214  -0.3537
 6E6  H17  H  HCH2  0   0.247   -2.4902   3.0059  -1.9596
 6E6  H18  H  HCR6  0   0.251   -4.4229   3.3222   0.8335
 6E6  H19  H  HCR6  0   0.250   -2.8778   0.2485  -1.7146
 6E6  H20  H  HCR6  0   0.263   -4.7254  -1.2581  -1.1458
 6E6  H21  H  HCR5  0   0.274   -6.9370   2.4791   2.2275
 6E6  H22  H  HCH2  0   0.280   -6.3544  -2.3394   0.0124
 6E6  H23  H  HCH2  0   0.285   -7.5965  -2.2471   1.2367
 6E6  H24  H  HCH1  0   0.242   -9.1490  -1.1502  -0.3592
 6E6  H25  H  HOH1  0   0.446   -7.1763  -1.4921  -2.3325
 6E6  H26  H  HCH2  0   0.199   -7.8718  -3.6811  -1.4708
 6E6  H27  H  HCH2  0   0.208   -9.0342  -3.6115  -0.1487
 6E6  H28  H  HOH1  0   0.458  -10.0892  -3.9494  -2.1696
 6E6  CAU  C  CH2   0  -0.719    7.0054  -2.7725   0.5007

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
 6E6  NAA  CAH  triple    1.154  0.020  1.154
 6E6  CAH  CBC  single    1.412  0.020  1.412
 6E6  CAV  NBK  single    1.444  0.020  1.444
 6E6  CAV  CBL  single    1.530  0.020  1.530
 6E6  CBC  NBK  aromatic  1.377  0.020  1.377
 6E6  CBC  CAM  aromatic  1.372  0.020  1.372
 6E6  NBK  CBH  aromatic  1.362  0.020  1.362
 6E6  CAU  CBB  single    1.491  0.020  1.491
 6E6  CAU  CBM  single    1.509  0.020  1.509
 6E6  CAM  CBE  aromatic  1.417  0.020  1.417
 6E6  CBB  SAZ  aromatic  1.741  0.020  1.741
 6E6  CBB  CAN  aromatic  1.354  0.020  1.354
 6E6  SAZ  C4   aromatic  1.730  0.020  1.730
 6E6  CAO  CBL  single    1.519  0.020  1.519
 6E6  CAO  OAB  single    1.405  0.020  1.405
 6E6  CBH  CBE  aromatic  1.411  0.020  1.411
 6E6  CBH  CAK  aromatic  1.399  0.020  1.399
 6E6  CAN  C5   aromatic  1.427  0.020  1.427
 6E6  CBE  CAL  aromatic  1.405  0.020  1.405
 6E6  CBL  OAD  single    1.404  0.020  1.404
 6E6  CAQ  CAS  single    1.521  0.020  1.521
 6E6  CAQ  CBI  single    1.526  0.020  1.526
 6E6  C4   C5   aromatic  1.390  0.020  1.390
 6E6  C4   N3   aromatic  1.333  0.020  1.333
 6E6  FAG  CBM  single    1.339  0.020  1.339
 6E6  C5   C6   aromatic  1.421  0.020  1.421
 6E6  CAS  NBJ  single    1.451  0.020  1.451
 6E6  N3   C2   aromatic  1.318  0.020  1.318
 6E6  CAK  CAJ  aromatic  1.374  0.020  1.374
 6E6  CBM  FAE  single    1.341  0.020  1.341
 6E6  CBM  FAF  single    1.338  0.020  1.338
 6E6  C6   NAY  single    1.336  0.020  1.336
 6E6  C6   N1   aromatic  1.333  0.020  1.333
 6E6  CAL  CBA  aromatic  1.375  0.020  1.375
 6E6  NAY  CBI  single    1.450  0.020  1.450
 6E6  C2   N1   aromatic  1.328  0.020  1.328
 6E6  CBI  CAP  single    1.521  0.020  1.521
 6E6  CAJ  CBA  aromatic  1.415  0.020  1.415
 6E6  CBA  CAT  single    1.506  0.020  1.506
 6E6  NBJ  CAT  single    1.449  0.020  1.449
 6E6  NBJ  CAR  single    1.450  0.020  1.450
 6E6  CAP  CAR  single    1.520  0.020  1.520
 6E6  CAU  H1   single    0.970  0.020  1.090
 6E6  CAU  H2   single    0.970  0.020  1.090
 6E6  CAN  H3   single    0.930  0.020  1.080
 6E6  C2   H4   single    0.930  0.020  1.080
 6E6  NAY  H5   single    0.860  0.020  1.020
 6E6  CBI  H6   single    0.970  0.020  1.090
 6E6  CAQ  H7   single    0.970  0.020  1.090
 6E6  CAQ  H8   single    0.970  0.020  1.090
 6E6  CAS  H9   single    0.970  0.020  1.090
 6E6  CAS  H10  single    0.970  0.020  1.090
 6E6  CAP  H11  single    0.970  0.020  1.090
 6E6  CAP  H12  single    0.970  0.020  1.090
 6E6  CAR  H13  single    0.970  0.020  1.090
 6E6  CAR  H14  single    0.970  0.020  1.090
 6E6  CAT  H16  single    0.970  0.020  1.090
 6E6  CAT  H17  single    0.970  0.020  1.090
 6E6  CAL  H18  single    0.930  0.020  1.080
 6E6  CAJ  H19  single    0.930  0.020  1.080
 6E6  CAK  H20  single    0.930  0.020  1.080
 6E6  CAM  H21  single    0.930  0.020  1.080
 6E6  CAV  H22  single    0.970  0.020  1.090
 6E6  CAV  H23  single    0.970  0.020  1.090
 6E6  CBL  H24  single    0.970  0.020  1.090
 6E6  OAD  H25  single    0.850  0.020  0.980
 6E6  CAO  H26  single    0.970  0.020  1.090
 6E6  CAO  H27  single    0.970  0.020  1.090
 6E6  OAB  H28  single    0.850  0.020  0.980

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
 6E6  SAZ  C4   N3   123.40  3.000
 6E6  N3   C4   C5   125.51  3.000
 6E6  SAZ  C4   C5   111.09  3.000
 6E6  CAN  C5   C6   131.97  3.000
 6E6  C6   C5   C4   115.35  3.000
 6E6  CAN  C5   C4   112.68  3.000
 6E6  NAY  C6   N1   119.33  3.000
 6E6  N1   C6   C5   119.28  3.000
 6E6  NAY  C6   C5   121.38  3.000
 6E6  C2   N1   C6   118.53  3.000
 6E6  C2   N3   C4   113.32  3.000
 6E6  CAU  CBM  FAG  111.51  3.000
 6E6  FAG  CBM  FAF  107.16  3.000
 6E6  CAU  CBM  FAF  112.11  3.000
 6E6  FAF  CBM  FAE  106.77  3.000
 6E6  FAG  CBM  FAE  106.97  3.000
 6E6  CAU  CBM  FAE  111.99  3.000
 6E6  CAN  CBB  SAZ  112.30  3.000
 6E6  CAN  CBB  CAU  126.86  3.000
 6E6  SAZ  CBB  CAU  120.84  3.000
 6E6  CBB  SAZ  C4    91.34  3.000
 6E6  H3   CAN  CBB  122.21  3.000
 6E6  H3   CAN  C5   125.19  3.000
 6E6  CBB  CAN  C5   112.60  3.000
 6E6  H4   C2   N3   116.27  3.000
 6E6  H4   C2   N1   115.73  3.000
 6E6  N3   C2   N1   128.00  3.000
 6E6  H5   NAY  CBI  116.81  3.000
 6E6  H5   NAY  C6   117.74  3.000
 6E6  CBI  NAY  C6   124.75  3.000
 6E6  H6   CBI  CAP  108.69  3.000
 6E6  H6   CBI  CAQ  108.57  3.000
 6E6  CAP  CBI  CAQ  109.82  3.000
 6E6  H6   CBI  NAY  107.62  3.000
 6E6  CAP  CBI  NAY  109.73  3.000
 6E6  CAQ  CBI  NAY  112.32  3.000
 6E6  H8   CAQ  H7   107.47  3.000
 6E6  H8   CAQ  CAS  109.62  3.000
 6E6  H7   CAQ  CAS  109.60  3.000
 6E6  H8   CAQ  CBI  109.37  3.000
 6E6  H7   CAQ  CBI  110.11  3.000
 6E6  CAS  CAQ  CBI  110.62  3.000
 6E6  H10  CAS  H9   106.55  3.000
 6E6  H10  CAS  NBJ  108.77  3.000
 6E6  H9   CAS  NBJ  111.67  3.000
 6E6  H10  CAS  CAQ  109.52  3.000
 6E6  H9   CAS  CAQ  109.22  3.000
 6E6  NBJ  CAS  CAQ  110.99  3.000
 6E6  H12  CAP  H11  107.50  3.000
 6E6  H12  CAP  CAR  109.47  3.000
 6E6  H11  CAP  CAR  109.09  3.000
 6E6  H12  CAP  CBI  110.33  3.000
 6E6  H11  CAP  CBI  109.80  3.000
 6E6  CAR  CAP  CBI  110.59  3.000
 6E6  H14  CAR  H13  106.47  3.000
 6E6  H14  CAR  NBJ  111.22  3.000
 6E6  H13  CAR  NBJ  109.07  3.000
 6E6  H14  CAR  CAP  109.46  3.000
 6E6  H13  CAR  CAP  109.07  3.000
 6E6  NBJ  CAR  CAP  111.40  3.000
 6E6  CAT  NBJ  CAR  111.95  3.000
 6E6  CAR  NBJ  CAS  111.28  3.000
 6E6  CAT  NBJ  CAS  111.93  3.000
 6E6  H17  CAT  H16  106.30  3.000
 6E6  H17  CAT  CBA  108.97  3.000
 6E6  H16  CAT  CBA  109.30  3.000
 6E6  H17  CAT  NBJ  107.68  3.000
 6E6  H16  CAT  NBJ  112.29  3.000
 6E6  CBA  CAT  NBJ  112.08  3.000
 6E6  CAJ  CBA  CAL  119.75  3.000
 6E6  CAJ  CBA  CAT  119.08  3.000
 6E6  CAL  CBA  CAT  121.18  3.000
 6E6  H18  CAL  CBE  120.19  3.000
 6E6  H18  CAL  CBA  120.38  3.000
 6E6  CBE  CAL  CBA  119.43  3.000
 6E6  H19  CAJ  CAK  119.11  3.000
 6E6  H19  CAJ  CBA  118.52  3.000
 6E6  CAK  CAJ  CBA  122.37  3.000
 6E6  H20  CAK  CBH  121.94  3.000
 6E6  H20  CAK  CAJ  120.56  3.000
 6E6  CBH  CAK  CAJ  117.50  3.000
 6E6  NBK  CBH  CBE  108.56  3.000
 6E6  CBE  CBH  CAK  121.33  3.000
 6E6  NBK  CBH  CAK  130.10  3.000
 6E6  CAM  CBE  CBH  106.98  3.000
 6E6  CBH  CBE  CAL  119.63  3.000
 6E6  CAM  CBE  CAL  133.38  3.000
 6E6  H21  CAM  CBC  125.79  3.000
 6E6  H21  CAM  CBE  128.04  3.000
 6E6  CBC  CAM  CBE  106.17  3.000
 6E6  NBK  CBC  CAH  121.65  3.000
 6E6  NBK  CBC  CAM  110.55  3.000
 6E6  CAH  CBC  CAM  127.79  3.000
 6E6  NAA  CAH  CBC  180.00  3.000
 6E6  CAV  NBK  CBC  125.80  3.000
 6E6  CBC  NBK  CBH  107.73  3.000
 6E6  CAV  NBK  CBH  126.31  3.000
 6E6  H23  CAV  H22  106.24  3.000
 6E6  H23  CAV  CBL  110.48  3.000
 6E6  H22  CAV  CBL  110.55  3.000
 6E6  H23  CAV  NBK  109.05  3.000
 6E6  H22  CAV  NBK  107.86  3.000
 6E6  CBL  CAV  NBK  112.44  3.000
 6E6  H24  CBL  CAO  108.27  3.000
 6E6  H24  CBL  OAD  105.64  3.000
 6E6  CAO  CBL  OAD  113.23  3.000
 6E6  H24  CBL  CAV  108.55  3.000
 6E6  OAD  CBL  CAV  111.55  3.000
 6E6  CAO  CBL  CAV  109.39  3.000
 6E6  H25  OAD  CBL  109.19  3.000
 6E6  H27  CAO  H26  106.53  3.000
 6E6  H27  CAO  OAB  111.87  3.000
 6E6  H26  CAO  OAB  111.79  3.000
 6E6  H27  CAO  CBL  108.47  3.000
 6E6  H26  CAO  CBL  109.17  3.000
 6E6  OAB  CAO  CBL  108.91  3.000
 6E6  H28  OAB  CAO  108.03  3.000
 6E6  H2   CAU  H1   106.95  3.000
 6E6  H2   CAU  CBB  111.48  3.000
 6E6  H1   CAU  CBB  109.08  3.000
 6E6  H2   CAU  CBM  108.36  3.000
 6E6  H1   CAU  CBM  108.24  3.000
 6E6  CBB  CAU  CBM  112.53  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
 6E6  CONST_01  CAN  CBB  SAZ  C4     0.00   0.0  0
 6E6  CONST_02  CBB  CAN  C5   C4     0.00   0.0  0
 6E6  CONST_03  N1   C6   C5   C4     0.00   0.0  0
 6E6  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 6E6  CONST_05  SAZ  CBB  CAN  C5     0.00   0.0  0
 6E6  CONST_06  CBB  SAZ  C4   C5     0.00   0.0  0
 6E6  CONST_07  C2   N3   C4   C5     0.00   0.0  0
 6E6  CONST_08  C2   N1   C6   C5     0.00   0.0  0
 6E6  CONST_09  CBB  CAN  C5   C6   180.00   0.0  0
 6E6  CONST_10  SAZ  C4   C5   C6   180.00   0.0  0
 6E6  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 6E6  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 6E6  CONST_13  CAN  C5   C6   N1   180.00   0.0  0
 6E6  CONST_14  CBB  SAZ  C4   N3   180.00   0.0  0
 6E6  CONST_15  CAN  C5   C4   N3   180.00   0.0  0
 6E6  CONST_16  CAN  C5   C4   SAZ    0.00   0.0  0
 6E6  CONST_17  C2   N3   C4   SAZ  180.00   0.0  0
 6E6  CONST_18  CAM  CBE  CAL  CBA  180.00   0.0  0
 6E6  CONST_19  CBH  CBE  CAL  CBA    0.00   0.0  0
 6E6  CONST_20  CBH  CAK  CAJ  CBA    0.00   0.0  0
 6E6  CONST_21  CBC  CAM  CBE  CAL  180.00   0.0  0
 6E6  CONST_22  NBK  CBH  CBE  CAL  180.00   0.0  0
 6E6  CONST_23  CAK  CBH  CBE  CAL    0.00   0.0  0
 6E6  CONST_24  CAK  CAJ  CBA  CAL    0.00   0.0  0
 6E6  CONST_25  NBK  CBH  CAK  CAJ  180.00   0.0  0
 6E6  CONST_26  CBE  CBH  CAK  CAJ    0.00   0.0  0
 6E6  CONST_27  CBE  CAL  CBA  CAJ    0.00   0.0  0
 6E6  CONST_28  CBC  NBK  CBH  CAK  180.00   0.0  0
 6E6  CONST_29  CAM  CBE  CBH  CAK  180.00   0.0  0
 6E6  CONST_30  CAM  CBC  NBK  CBH    0.00   0.0  0
 6E6  CONST_31  CBC  CAM  CBE  CBH    0.00   0.0  0
 6E6  CONST_32  NBK  CBC  CAM  CBE    0.00   0.0  0
 6E6  CONST_33  CBC  NBK  CBH  CBE    0.00   0.0  0
 6E6  CONST_34  NBK  CBH  CBE  CAM    0.00   0.0  0
 6E6  CONST_35  CAU  CBB  SAZ  C4   180.00   0.0  0
 6E6  CONST_36  NAY  C6   C5   C4   180.00   0.0  0
 6E6  CONST_37  CAU  CBB  CAN  C5   180.00   0.0  0
 6E6  CONST_38  NAY  C6   C5   CAN    0.00   0.0  0
 6E6  CONST_39  NAY  C6   N1   C2   180.00   0.0  0
 6E6  CONST_40  CBE  CAL  CBA  CAT  180.00   0.0  0
 6E6  CONST_41  CAK  CAJ  CBA  CAT  180.00   0.0  0
 6E6  CONST_42  CAV  NBK  CBH  CAK    0.00   0.0  0
 6E6  CONST_43  CAH  CBC  NBK  CBH  180.00   0.0  0
 6E6  CONST_44  CAH  CBC  CAM  CBE  180.00   0.0  0
 6E6  CONST_45  CAV  NBK  CBH  CBE  180.00   0.0  0
 6E6  CONST_46  CAV  NBK  CBC  CAM  180.00   0.0  0
 6E6  CONST_47  CBI  NAY  C6   C5   180.00   0.0  0
 6E6  CONST_48  CBI  NAY  C6   N1     0.00   0.0  0
 6E6  CONST_49  H3   CAN  C5   C4   180.00   0.0  0
 6E6  CONST_50  H4   C2   N3   C4   180.00   0.0  0
 6E6  CONST_51  H20  CAK  CAJ  CBA  180.00   0.0  0
 6E6  CONST_52  H21  CAM  CBE  CAL    0.00   0.0  0
 6E6  CONST_53  H19  CAJ  CBA  CAL  180.00   0.0  0
 6E6  CONST_54  H18  CAL  CBA  CAJ  180.00   0.0  0
 6E6  CONST_55  H5   NAY  C6   C5     0.00   0.0  0
 6E6  Var_01    NBJ  CAS  CAQ  CBI  -56.87  30.0  1
 6E6  Var_02    NBJ  CAR  CAP  CBI   56.50  30.0  1
 6E6  Var_03    CAR  NBJ  CAS  CAQ   59.69  30.0  1
 6E6  Var_04    CAP  CAR  NBJ  CAS  -59.61  30.0  1
 6E6  Var_05    CBA  CAT  NBJ  CAS  167.50  30.0  3
 6E6  Var_06    CAL  CBA  CAT  NBJ  127.32  30.0  2
 6E6  Var_07    SAZ  CBB  CAU  CBM  -76.44  30.0  2
 6E6  Var_08    CBL  CAV  NBK  CBH  -93.97  30.0  2
 6E6  Var_09    CBB  CAU  CBM  FAE   61.20  30.0  1

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
 6E6  chir_01  CBI  CAQ  NAY  CAP  positiv
 6E6  chir_02  CBL  CAV  CAO  OAD  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
 6E6  plan-1  C4   0.020
 6E6  plan-1  C5   0.020
 6E6  plan-1  C6   0.020
 6E6  plan-1  N1   0.020
 6E6  plan-1  N3   0.020
 6E6  plan-1  CBB  0.020
 6E6  plan-1  SAZ  0.020
 6E6  plan-1  CAN  0.020
 6E6  plan-1  C2   0.020
 6E6  plan-1  NAY  0.020
 6E6  plan-1  H3   0.020
 6E6  plan-1  H4   0.020
 6E6  plan-1  CAU  0.020
 6E6  plan-2  CAT  0.020
 6E6  plan-2  CBA  0.020
 6E6  plan-2  CAL  0.020
 6E6  plan-2  CAJ  0.020
 6E6  plan-2  CAK  0.020
 6E6  plan-2  CBH  0.020
 6E6  plan-2  CBE  0.020
 6E6  plan-2  CAM  0.020
 6E6  plan-2  CBC  0.020
 6E6  plan-2  CAH  0.020
 6E6  plan-2  NAA  0.020
 6E6  plan-2  NBK  0.020
 6E6  plan-2  CAV  0.020
 6E6  plan-2  H18  0.020
 6E6  plan-2  H19  0.020
 6E6  plan-2  H20  0.020
 6E6  plan-2  H21  0.020
 6E6  plan-3  C6   0.020
 6E6  plan-3  NAY  0.020
 6E6  plan-3  CBI  0.020
 6E6  plan-3  H5   0.020

