# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:20:42 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(OC4CCN(CC4)C(=O)c5cccnc5)c3
#
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
 66K  66K  4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide  ligand  79  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_66K
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
 66K  CAX  C  CH2   0  -0.288   5.9146  -2.5550   1.0739
 66K  CAV  C  CH2   0  -0.278   7.0795  -2.5948   2.0439
 66K  NBN  N  NT    0  -0.412   8.1922  -3.3316   1.4808
 66K  CAB  C  CH3   0  -0.518   9.2945  -3.4235   2.4091
 66K  CAW  C  CH2   0  -0.284   8.5963  -2.7398   0.2219
 66K  CAY  C  CH2   0  -0.284   7.4352  -2.7106  -0.7526
 66K  NBO  N  NT    0  -0.399   6.3239  -1.9726  -0.1872
 66K  CAZ  C  CH2   0  -0.390   5.2287  -1.8276  -1.1234
 66K  CBJ  C  CR6   0   0.161   4.2878  -0.7162  -0.7207
 66K  CBL  C  CR6   0  -0.242   4.5564   0.6520  -0.8915
 66K  CBQ  C  CT    0   1.060   5.7936   1.1264  -1.6049
 66K  FAF  F  F     0  -0.317   5.8394   0.6659  -2.8663
 66K  FAG  F  F     0  -0.302   5.8448   2.4609  -1.6936
 66K  FAE  F  F     0  -0.302   6.9246   0.7431  -1.0104
 66K  CAQ  C  CR16  0  -0.310   3.6519   1.6032  -0.4449
 66K  CAN  C  CR16  0  -0.290   3.0876  -1.0678  -0.1164
 66K  CAM  C  CR16  0  -0.274   2.1732  -0.1199   0.3135
 66K  CBI  C  CR6   0  -0.034   2.4510   1.2296   0.1505
 66K  CBD  C  C     0   0.530   1.5344   2.3125   0.6207
 66K  OAC  O  O     0  -0.457   1.9683   3.3925   0.9807
 66K  NBB  N  NH1   0  -0.763   0.2194   1.9881   0.5949
 66K  CBG  C  CR6   0   0.399  -0.8763   2.7663   0.9922
 66K  CAP  C  CR16  0  -0.494  -2.1201   2.3792   0.4853
 66K  CAL  C  CR16  0  -0.329  -0.7941   3.8428   1.8655
 66K  CAK  C  CR16  0  -0.279  -1.9647   4.5096   2.2115
 66K  CBF  C  CR6   0  -0.016  -3.2119   4.1490   1.7298
 66K  CAA  C  CH3   0  -0.714  -4.4561   4.8854   2.1265
 66K  CBK  C  CR6   0   0.384  -3.2748   3.0574   0.8491
 66K  OBC  O  O2    0  -0.484  -4.5071   2.7530   0.3959
 66K  CBM  C  CH1   0   0.024  -4.7226   1.6393  -0.4581
 66K  CAS  C  CH2   0  -0.449  -6.0671   1.8425  -1.1360
 66K  CAU  C  CH2   0  -0.333  -6.3713   0.6501  -2.0341
 66K  CAR  C  CH2   0  -0.467  -4.7167   0.3227   0.3082
 66K  CAT  C  CH2   0  -0.328  -5.0675  -0.8367  -0.6209
 66K  NBP  N  NT    0  -0.447  -6.3384  -0.5974  -1.2872
 66K  CBE  C  C     0   0.525  -7.4828  -1.2639  -1.0307
 66K  OAD  O  O     0  -0.481  -8.5896  -0.8492  -1.3471
 66K  CBH  C  CR6   0  -0.171  -7.3783  -2.6027  -0.3730
 66K  CAJ  C  CR16  0  -0.151  -6.5823  -3.6249  -0.8766
 66K  CAH  C  CR16  0  -0.319  -6.6339  -4.8702  -0.2732
 66K  CAI  C  CR16  0  -0.058  -7.4736  -5.0430   0.8169
 66K  NBA  N  N     0  -0.402  -8.2413  -4.0749   1.3052
 66K  CAO  C  CR16  0  -0.060  -8.2008  -2.8907   0.7118
 66K  H1   H  HCH2  0   0.190   5.5151  -3.5761   0.9390
 66K  H2   H  HCH2  0   0.242   5.1159  -1.9548   1.5143
 66K  H3   H  HCH2  0   0.189   7.3670  -1.5609   2.3030
 66K  H4   H  HCH2  0   0.234   6.7591  -3.0816   2.9682
 66K  H6   H  HCH3  0   0.232   8.9737  -3.9268   3.3228
 66K  H7   H  HCH3  0   0.232  10.1050  -4.0097   1.9731
 66K  H8   H  HCH3  0   0.190   9.7057  -2.4424   2.6944
 66K  H9   H  HCH2  0   0.189   8.9754  -1.7114   0.3569
 66K  H10  H  HCH2  0   0.234   9.4099  -3.3304  -0.2064
 66K  H11  H  HCH2  0   0.235   7.7570  -2.2207  -1.6741
 66K  H12  H  HCH2  0   0.192   7.1537  -3.7454  -1.0129
 66K  H14  H  HCH2  0   0.259   5.6421  -1.6403  -2.1147
 66K  H15  H  HCH2  0   0.232   4.6403  -2.7547  -1.2157
 66K  H16  H  HCR6  0   0.275   3.8587   2.6569  -0.5661
 66K  H17  H  HCR6  0   0.275   2.8647  -2.1176   0.0267
 66K  H18  H  HCR6  0   0.275   1.2632  -0.4543   0.7955
 66K  H19  H  HNH1  0   0.423  -0.0241   1.1253   0.1329
 66K  H20  H  HCR6  0   0.286  -2.1564   1.5422  -0.1997
 66K  H21  H  HCR6  0   0.269   0.1450   4.1619   2.2857
 66K  H22  H  HCR6  0   0.251  -1.8961   5.3466   2.8960
 66K  H23  H  HCH3  0   0.242  -4.9692   5.3123   1.2632
 66K  H24  H  HCH3  0   0.241  -5.1712   4.2317   2.6292
 66K  H25  H  HCH3  0   0.242  -4.2183   5.7011   2.8077
 66K  H26  H  HCH1  0   0.231  -3.9531   1.6107  -1.2415
 66K  H27  H  HCH2  0   0.243  -6.8546   1.9522  -0.3846
 66K  H28  H  HCH2  0   0.257  -6.0529   2.7518  -1.7405
 66K  H29  H  HCH2  0   0.276  -7.3401   0.7643  -2.5113
 66K  H30  H  HCH2  0   0.254  -5.6212   0.5845  -2.8290
 66K  H31  H  HCH2  0   0.262  -3.7408   0.1225   0.7554
 66K  H32  H  HCH2  0   0.246  -5.4457   0.3723   1.1224
 66K  H33  H  HCH2  0   0.255  -4.2877  -0.9589  -1.3791
 66K  H34  H  HCH2  0   0.282  -5.1027  -1.7575  -0.0462
 66K  H35  H  HCR6  0   0.287  -5.9382  -3.4581  -1.7312
 66K  H36  H  HCR6  0   0.279  -6.0353  -5.6928  -0.6387
 66K  H37  H  HCR6  0   0.272  -7.5318  -6.0046   1.3141
 66K  H38  H  HCR6  0   0.271  -8.8460  -2.1220   1.1236

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
 66K  NBA  CAO  aromatic  1.325  0.020  1.325
 66K  NBA  CAI  aromatic  1.328  0.020  1.328
 66K  OAD  CBE  double    1.224  0.020  1.224
 66K  CAO  CBH  aromatic  1.392  0.020  1.392
 66K  CAI  CAH  aromatic  1.387  0.020  1.387
 66K  CBH  CBE  single    1.495  0.020  1.495
 66K  CBH  CAJ  aromatic  1.390  0.020  1.390
 66K  CBE  NBP  single    1.349  0.020  1.349
 66K  CAH  CAJ  aromatic  1.385  0.020  1.385
 66K  NBP  CAU  single    1.454  0.020  1.454
 66K  NBP  CAT  single    1.455  0.020  1.455
 66K  CAU  CAS  single    1.524  0.020  1.524
 66K  CAS  CBM  single    1.519  0.020  1.519
 66K  CAT  CAR  single    1.527  0.020  1.527
 66K  FAF  CBQ  single    1.344  0.020  1.344
 66K  CAR  CBM  single    1.523  0.020  1.523
 66K  CBM  OBC  single    1.420  0.020  1.420
 66K  FAE  CBQ  single    1.334  0.020  1.334
 66K  CBQ  FAG  single    1.338  0.020  1.338
 66K  CBQ  CBL  single    1.505  0.020  1.505
 66K  OBC  CBK  single    1.348  0.020  1.348
 66K  OAC  CBD  double    1.218  0.020  1.218
 66K  CAQ  CBL  aromatic  1.387  0.020  1.387
 66K  CAQ  CBI  aromatic  1.391  0.020  1.391
 66K  CBK  CAP  aromatic  1.388  0.020  1.388
 66K  CBK  CBF  aromatic  1.404  0.020  1.404
 66K  CAA  CBF  single    1.499  0.020  1.499
 66K  CBL  CBJ  aromatic  1.405  0.020  1.405
 66K  CAP  CBG  aromatic  1.398  0.020  1.398
 66K  CBF  CAK  aromatic  1.385  0.020  1.385
 66K  CBD  CBI  single    1.495  0.020  1.495
 66K  CBD  NBB  single    1.355  0.020  1.355
 66K  CBI  CAM  aromatic  1.387  0.020  1.387
 66K  CBG  NBB  single    1.401  0.020  1.401
 66K  CBG  CAL  aromatic  1.389  0.020  1.389
 66K  CAK  CAL  aromatic  1.391  0.020  1.391
 66K  CBJ  CAZ  single    1.511  0.020  1.511
 66K  CBJ  CAN  aromatic  1.389  0.020  1.389
 66K  CAZ  NBO  single    1.448  0.020  1.448
 66K  CAM  CAN  aromatic  1.386  0.020  1.386
 66K  NBO  CAY  single    1.449  0.020  1.449
 66K  NBO  CAX  single    1.448  0.020  1.448
 66K  CAY  CAW  single    1.516  0.020  1.516
 66K  CAX  CAV  single    1.516  0.020  1.516
 66K  CAW  NBN  single    1.449  0.020  1.449
 66K  CAV  NBN  single    1.448  0.020  1.448
 66K  NBN  CAB  single    1.444  0.020  1.444
 66K  CAX  H1   single    0.970  0.020  1.090
 66K  CAX  H2   single    0.970  0.020  1.090
 66K  CAV  H3   single    0.970  0.020  1.090
 66K  CAV  H4   single    0.970  0.020  1.090
 66K  CAB  H6   single    0.970  0.020  1.090
 66K  CAB  H7   single    0.970  0.020  1.090
 66K  CAB  H8   single    0.970  0.020  1.090
 66K  CAW  H9   single    0.970  0.020  1.090
 66K  CAW  H10  single    0.970  0.020  1.090
 66K  CAY  H11  single    0.970  0.020  1.090
 66K  CAY  H12  single    0.970  0.020  1.090
 66K  CAZ  H14  single    0.970  0.020  1.090
 66K  CAZ  H15  single    0.970  0.020  1.090
 66K  CAQ  H16  single    0.930  0.020  1.080
 66K  CAN  H17  single    0.930  0.020  1.080
 66K  CAM  H18  single    0.930  0.020  1.080
 66K  NBB  H19  single    0.860  0.020  1.020
 66K  CAP  H20  single    0.930  0.020  1.080
 66K  CAL  H21  single    0.930  0.020  1.080
 66K  CAK  H22  single    0.930  0.020  1.080
 66K  CAA  H23  single    0.970  0.020  1.090
 66K  CAA  H24  single    0.970  0.020  1.090
 66K  CAA  H25  single    0.970  0.020  1.090
 66K  CBM  H26  single    0.970  0.020  1.090
 66K  CAS  H27  single    0.970  0.020  1.090
 66K  CAS  H28  single    0.970  0.020  1.090
 66K  CAU  H29  single    0.970  0.020  1.090
 66K  CAU  H30  single    0.970  0.020  1.090
 66K  CAR  H31  single    0.970  0.020  1.090
 66K  CAR  H32  single    0.970  0.020  1.090
 66K  CAT  H33  single    0.970  0.020  1.090
 66K  CAT  H34  single    0.970  0.020  1.090
 66K  CAJ  H35  single    0.930  0.020  1.080
 66K  CAH  H36  single    0.930  0.020  1.080
 66K  CAI  H37  single    0.930  0.020  1.080
 66K  CAO  H38  single    0.930  0.020  1.080

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
 66K  H2   CAX  H1   107.03  3.000
 66K  H2   CAX  NBO  109.69  3.000
 66K  H1   CAX  NBO  111.57  3.000
 66K  H2   CAX  CAV  108.56  3.000
 66K  H1   CAX  CAV  109.37  3.000
 66K  NBO  CAX  CAV  110.51  3.000
 66K  H4   CAV  H3   107.16  3.000
 66K  H4   CAV  NBN  109.11  3.000
 66K  H3   CAV  NBN  111.57  3.000
 66K  H4   CAV  CAX  109.11  3.000
 66K  H3   CAV  CAX  109.00  3.000
 66K  NBN  CAV  CAX  110.78  3.000
 66K  CAW  NBN  CAB  111.82  3.000
 66K  CAB  NBN  CAV  111.65  3.000
 66K  CAW  NBN  CAV  110.14  3.000
 66K  H8   CAB  H7   107.74  3.000
 66K  H8   CAB  H6   107.68  3.000
 66K  H7   CAB  H6   107.77  3.000
 66K  H8   CAB  NBN  113.26  3.000
 66K  H7   CAB  NBN  110.14  3.000
 66K  H6   CAB  NBN  110.07  3.000
 66K  H10  CAW  H9   107.19  3.000
 66K  H10  CAW  CAY  109.19  3.000
 66K  H9   CAW  CAY  108.88  3.000
 66K  H10  CAW  NBN  109.12  3.000
 66K  H9   CAW  NBN  111.72  3.000
 66K  CAY  CAW  NBN  110.66  3.000
 66K  H12  CAY  H11  107.27  3.000
 66K  H12  CAY  NBO  111.97  3.000
 66K  H11  CAY  NBO  109.08  3.000
 66K  H12  CAY  CAW  109.20  3.000
 66K  H11  CAY  CAW  108.98  3.000
 66K  NBO  CAY  CAW  110.26  3.000
 66K  CAZ  NBO  CAY  112.26  3.000
 66K  CAY  NBO  CAX  110.60  3.000
 66K  CAZ  NBO  CAX  112.92  3.000
 66K  H15  CAZ  H14  105.72  3.000
 66K  H15  CAZ  CBJ  107.98  3.000
 66K  H14  CAZ  CBJ  110.62  3.000
 66K  H15  CAZ  NBO  111.94  3.000
 66K  H14  CAZ  NBO  108.55  3.000
 66K  CBJ  CAZ  NBO  111.86  3.000
 66K  CAN  CBJ  CBL  117.69  3.000
 66K  CAN  CBJ  CAZ  117.90  3.000
 66K  CBL  CBJ  CAZ  124.40  3.000
 66K  CAQ  CBL  CBQ  118.21  3.000
 66K  CAQ  CBL  CBJ  120.29  3.000
 66K  CBQ  CBL  CBJ  121.46  3.000
 66K  FAE  CBQ  FAG  106.47  3.000
 66K  FAG  CBQ  FAF  106.15  3.000
 66K  FAE  CBQ  FAF  106.92  3.000
 66K  FAG  CBQ  CBL  112.16  3.000
 66K  FAE  CBQ  CBL  113.28  3.000
 66K  FAF  CBQ  CBL  111.41  3.000
 66K  H16  CAQ  CBI  118.36  3.000
 66K  H16  CAQ  CBL  120.53  3.000
 66K  CBI  CAQ  CBL  121.10  3.000
 66K  H17  CAN  CAM  119.11  3.000
 66K  H17  CAN  CBJ  118.74  3.000
 66K  CAM  CAN  CBJ  122.15  3.000
 66K  H18  CAM  CBI  121.40  3.000
 66K  H18  CAM  CAN  118.79  3.000
 66K  CBI  CAM  CAN  119.79  3.000
 66K  CBD  CBI  CAM  123.02  3.000
 66K  CAM  CBI  CAQ  118.97  3.000
 66K  CBD  CBI  CAQ  117.99  3.000
 66K  NBB  CBD  OAC  124.31  3.000
 66K  NBB  CBD  CBI  114.57  3.000
 66K  OAC  CBD  CBI  121.12  3.000
 66K  H19  NBB  CBG  114.59  3.000
 66K  H19  NBB  CBD  116.61  3.000
 66K  CBG  NBB  CBD  128.36  3.000
 66K  CAL  CBG  CAP  119.70  3.000
 66K  CAL  CBG  NBB  124.23  3.000
 66K  CAP  CBG  NBB  116.05  3.000
 66K  H20  CAP  CBK  121.07  3.000
 66K  H20  CAP  CBG  118.27  3.000
 66K  CBK  CAP  CBG  120.67  3.000
 66K  H21  CAL  CAK  119.64  3.000
 66K  H21  CAL  CBG  121.78  3.000
 66K  CAK  CAL  CBG  118.57  3.000
 66K  H22  CAK  CBF  118.55  3.000
 66K  H22  CAK  CAL  118.32  3.000
 66K  CBF  CAK  CAL  123.14  3.000
 66K  CBK  CBF  CAA  120.71  3.000
 66K  CAA  CBF  CAK  121.84  3.000
 66K  CBK  CBF  CAK  117.45  3.000
 66K  H25  CAA  H24  107.67  3.000
 66K  H25  CAA  H23  107.72  3.000
 66K  H24  CAA  H23  106.89  3.000
 66K  H25  CAA  CBF  110.63  3.000
 66K  H24  CAA  CBF  111.80  3.000
 66K  H23  CAA  CBF  111.91  3.000
 66K  OBC  CBK  CBF  115.30  3.000
 66K  CBF  CBK  CAP  120.47  3.000
 66K  OBC  CBK  CAP  124.22  3.000
 66K  CBM  OBC  CBK  121.21  3.000
 66K  H26  CBM  CAR  109.48  3.000
 66K  H26  CBM  CAS  107.77  3.000
 66K  CAR  CBM  CAS  110.09  3.000
 66K  H26  CBM  OBC  110.06  3.000
 66K  CAR  CBM  OBC  112.01  3.000
 66K  CAS  CBM  OBC  107.32  3.000
 66K  H28  CAS  H27  107.83  3.000
 66K  H28  CAS  CAU  109.14  3.000
 66K  H27  CAS  CAU  109.85  3.000
 66K  H28  CAS  CBM  110.30  3.000
 66K  H27  CAS  CBM  110.12  3.000
 66K  CAU  CAS  CBM  109.57  3.000
 66K  H30  CAU  H29  107.37  3.000
 66K  H30  CAU  NBP  107.82  3.000
 66K  H29  CAU  NBP  109.64  3.000
 66K  H30  CAU  CAS  109.76  3.000
 66K  H29  CAU  CAS  110.78  3.000
 66K  NBP  CAU  CAS  111.35  3.000
 66K  H32  CAR  H31  107.40  3.000
 66K  H32  CAR  CAT  109.53  3.000
 66K  H31  CAR  CAT  108.38  3.000
 66K  H32  CAR  CBM  109.43  3.000
 66K  H31  CAR  CBM  111.59  3.000
 66K  CAT  CAR  CBM  110.45  3.000
 66K  H34  CAT  H33  107.16  3.000
 66K  H34  CAT  NBP  110.70  3.000
 66K  H33  CAT  NBP  108.87  3.000
 66K  H34  CAT  CAR  109.22  3.000
 66K  H33  CAT  CAR  110.04  3.000
 66K  NBP  CAT  CAR  110.77  3.000
 66K  CBE  NBP  CAT  124.94  3.000
 66K  CAT  NBP  CAU  113.33  3.000
 66K  CBE  NBP  CAU  120.15  3.000
 66K  CBH  CBE  OAD  118.71  3.000
 66K  CBH  CBE  NBP  117.83  3.000
 66K  OAD  CBE  NBP  123.41  3.000
 66K  CAO  CBH  CAJ  117.95  3.000
 66K  CAJ  CBH  CBE  122.62  3.000
 66K  CAO  CBH  CBE  119.14  3.000
 66K  H35  CAJ  CAH  120.29  3.000
 66K  H35  CAJ  CBH  120.88  3.000
 66K  CAH  CAJ  CBH  118.82  3.000
 66K  H36  CAH  CAI  120.41  3.000
 66K  H36  CAH  CAJ  121.09  3.000
 66K  CAI  CAH  CAJ  118.50  3.000
 66K  H37  CAI  NBA  116.53  3.000
 66K  H37  CAI  CAH  120.23  3.000
 66K  NBA  CAI  CAH  123.23  3.000
 66K  CAO  NBA  CAI  117.96  3.000
 66K  H38  CAO  NBA  116.43  3.000
 66K  H38  CAO  CBH  120.06  3.000
 66K  NBA  CAO  CBH  123.51  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
 66K  CONST_01  CBI  CAQ  CBL  CBJ    0.00   0.0  0
 66K  CONST_02  CBI  CAM  CAN  CBJ    0.00   0.0  0
 66K  CONST_03  CAM  CBI  CAQ  CBL    0.00   0.0  0
 66K  CONST_04  CAM  CAN  CBJ  CBL    0.00   0.0  0
 66K  CONST_05  CAN  CBJ  CBL  CAQ    0.00   0.0  0
 66K  CONST_06  CAN  CAM  CBI  CAQ    0.00   0.0  0
 66K  CONST_07  CBF  CBK  CAP  CBG    0.00   0.0  0
 66K  CONST_08  CBF  CAK  CAL  CBG    0.00   0.0  0
 66K  CONST_09  CAK  CBF  CBK  CAP    0.00   0.0  0
 66K  CONST_10  CAK  CAL  CBG  CAP    0.00   0.0  0
 66K  CONST_11  CBK  CAP  CBG  CAL    0.00   0.0  0
 66K  CONST_12  CBK  CBF  CAK  CAL    0.00   0.0  0
 66K  CONST_13  CAI  NBA  CAO  CBH    0.00   0.0  0
 66K  CONST_14  CAI  CAH  CAJ  CBH    0.00   0.0  0
 66K  CONST_15  NBA  CAO  CBH  CAJ    0.00   0.0  0
 66K  CONST_16  NBA  CAI  CAH  CAJ    0.00   0.0  0
 66K  CONST_17  CAO  NBA  CAI  CAH    0.00   0.0  0
 66K  CONST_18  CAO  CBH  CAJ  CAH    0.00   0.0  0
 66K  CONST_19  CAQ  CBL  CBJ  CAZ  180.00   0.0  0
 66K  CONST_20  CAM  CAN  CBJ  CAZ  180.00   0.0  0
 66K  CONST_21  CBD  CBI  CAQ  CBL  180.00   0.0  0
 66K  CONST_22  CBI  CAQ  CBL  CBQ  180.00   0.0  0
 66K  CONST_23  CAN  CBJ  CBL  CBQ  180.00   0.0  0
 66K  CONST_24  CBD  CBI  CAM  CAN  180.00   0.0  0
 66K  CONST_25  CBK  CAP  CBG  NBB  180.00   0.0  0
 66K  CONST_26  CAK  CAL  CBG  NBB  180.00   0.0  0
 66K  CONST_27  OBC  CBK  CAP  CBG  180.00   0.0  0
 66K  CONST_28  CAA  CBF  CBK  CAP  180.00   0.0  0
 66K  CONST_29  CAA  CBF  CAK  CAL  180.00   0.0  0
 66K  CONST_30  OBC  CBK  CBF  CAK  180.00   0.0  0
 66K  CONST_31  NBA  CAO  CBH  CBE  180.00   0.0  0
 66K  CONST_32  CAH  CAJ  CBH  CBE  180.00   0.0  0
 66K  CONST_33  CBH  CBE  NBP  CAU  180.00   0.0  0
 66K  CONST_35  H16  CAQ  CBL  CBJ  180.00   0.0  0
 66K  CONST_36  H18  CAM  CAN  CBJ  180.00   0.0  0
 66K  CONST_37  H17  CAN  CBJ  CBL  180.00   0.0  0
 66K  CONST_38  H22  CAK  CAL  CBG  180.00   0.0  0
 66K  CONST_39  H21  CAL  CBG  CAP  180.00   0.0  0
 66K  CONST_40  H20  CAP  CBG  CAL  180.00   0.0  0
 66K  CONST_41  H36  CAH  CAJ  CBH  180.00   0.0  0
 66K  CONST_42  H38  CAO  CBH  CAJ  180.00   0.0  0
 66K  CONST_43  H37  CAI  CAH  CAJ  180.00   0.0  0
 66K  CONST_44  H35  CAJ  CAH  CAI  180.00   0.0  0
 66K  CONST_45  CBG  NBB  CBD  CBI  180.00   0.0  0
 66K  CONST_46  OAD  CBE  NBP  CAU    0.00   0.0  0
 66K  CONST_50  H19  NBB  CBG  CAP    0.00   0.0  0
 66K  CONST_51  CBG  NBB  CBD  OAC    0.00   0.0  0
 66K  Var_01    CAW  CAY  NBO  CAX  -57.42  30.0  1
 66K  Var_02    CAW  NBN  CAV  CAX   57.28  30.0  1
 66K  Var_03    CAY  NBO  CAX  CAV   57.10  30.0  1
 66K  Var_04    CAY  CAW  NBN  CAV  -57.68  30.0  1
 66K  Var_05    NBO  CAY  CAW  NBN   57.84  30.0  1
 66K  Var_06    NBO  CAX  CAV  NBN  -57.12  30.0  1
 66K  Var_07    NBP  CAU  CAS  CBM   56.38  30.0  1
 66K  Var_08    NBP  CAT  CAR  CBM  -55.21  30.0  1
 66K  Var_09    CAT  NBP  CAU  CAS  -57.47  30.0  1
 66K  Var_10    CAR  CAT  NBP  CAU   56.48  30.0  1
 66K  Var_11    CBJ  CAZ  NBO  CAX   72.48  30.0  2
 66K  Var_12    CBL  CBJ  CAZ  NBO   76.50  30.0  1
 66K  Var_13    CAO  CBH  CBE  NBP  132.78  30.0  2
 66K  Var_14    FAF  CBQ  CBL  CBJ   59.45  30.0  3
 66K  Var_15    OAC  CBD  CBI  CAQ  -28.95  30.0  2
 66K  Var_16    H6   CAB  NBN  CAV   59.49  30.0  3
 66K  Var_17    H23  CAA  CBF  CAK  120.50  30.0  2

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
 66K  chir_01  CBM  CAS  CAR  OBC  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
 66K  plan-1  CAZ  0.020
 66K  plan-1  CBJ  0.020
 66K  plan-1  CBL  0.020
 66K  plan-1  CBQ  0.020
 66K  plan-1  CAQ  0.020
 66K  plan-1  CAN  0.020
 66K  plan-1  CAM  0.020
 66K  plan-1  CBI  0.020
 66K  plan-1  CBD  0.020
 66K  plan-1  H16  0.020
 66K  plan-1  H17  0.020
 66K  plan-1  H18  0.020
 66K  plan-2  NBB  0.020
 66K  plan-2  CBG  0.020
 66K  plan-2  CAP  0.020
 66K  plan-2  CAL  0.020
 66K  plan-2  CAK  0.020
 66K  plan-2  CBF  0.020
 66K  plan-2  CAA  0.020
 66K  plan-2  CBK  0.020
 66K  plan-2  OBC  0.020
 66K  plan-2  H20  0.020
 66K  plan-2  H21  0.020
 66K  plan-2  H22  0.020
 66K  plan-3  CBI  0.020
 66K  plan-3  CBD  0.020
 66K  plan-3  OAC  0.020
 66K  plan-3  NBB  0.020
 66K  plan-3  CBG  0.020
 66K  plan-3  H19  0.020
 66K  plan-4  CBE  0.020
 66K  plan-4  CBH  0.020
 66K  plan-4  CAJ  0.020
 66K  plan-4  CAH  0.020
 66K  plan-4  CAI  0.020
 66K  plan-4  NBA  0.020
 66K  plan-4  CAO  0.020
 66K  plan-4  H35  0.020
 66K  plan-4  H36  0.020
 66K  plan-4  H37  0.020
 66K  plan-4  H38  0.020
 66K  plan-5  CAU  0.020
 66K  plan-5  CAT  0.020
 66K  plan-5  NBP  0.020
 66K  plan-5  CBE  0.020
 66K  plan-5  OAD  0.020
 66K  plan-5  CBH  0.020

