# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 16:11:23 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC2)CC(O)=O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)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
 MTK  MTK  '2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid'  ligand  77  41  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MTK
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
 MTK  CAQ   C   CR16  0  -0.314   -6.3493   0.9694  -2.6189
 MTK  CAS   C   CR16  0  -0.190   -7.6194   0.9693  -2.1236
 MTK  CBK   C   CR66  0   0.091   -7.8204   0.7997  -0.7375
 MTK  CAR   C   CR16  0  -0.319   -9.0973   0.7782  -0.1377
 MTK  CAO   C   CR16  0  -0.216   -9.2340   0.6042   1.2113
 MTK  CBE   C   CR6   0  -0.043   -8.0783   0.4484   2.0036
 MTK  CLAF  CL  CL    0  -0.118   -8.2778   0.2311   3.7100
 MTK  CAU   C   CR16  0  -0.262   -6.8229   0.4644   1.4666
 MTK  CBL   C   CR66  0   0.206   -6.6670   0.6407   0.0712
 MTK  NBB   N   N     0  -0.479   -5.4195   0.6461  -0.4360
 MTK  CBG   C   CR6   0   0.257   -5.2544   0.8019  -1.7305
 MTK  CAH   C   C1    0  -0.339   -3.9003   0.7974  -2.2813
 MTK  CAG   C   C1    0  -0.260   -2.7923   0.6669  -1.5398
 MTK  CBF   C   CR6   0   0.185   -1.4185   0.6435  -2.0318
 MTK  CAT   C   CR16  0  -0.385   -0.3823   0.4977  -1.1053
 MTK  CAL   C   CR16  0  -0.339   -1.0867   0.7553  -3.3854
 MTK  CAK   C   CR16  0  -0.215    0.2374   0.7205  -3.7853
 MTK  CAN   C   CR16  0  -0.303    1.2540   0.5700  -2.8509
 MTK  CBI   C   CR6   0   0.196    0.9498   0.4558  -1.4968
 MTK  CBM   C   CH1   0  -0.482    2.0415   0.2893  -0.4734
 MTK  SBC   S   S2    0   0.002    3.0059   1.8439  -0.4574
 MTK  CAZ   C   CH2   0  -0.563    3.9094   1.6573   1.1156
 MTK  CBO   C   CT    0  -0.010    4.7672   2.8750   1.3746
 MTK  CAX   C   CH2   0  -0.475    4.0340   4.0889   1.8593
 MTK  CAY   C   CH2   0  -0.483    4.8670   3.2847   2.8152
 MTK  CBA   C   CH2   0  -0.576    5.9442   2.9390   0.4231
 MTK  CBD   C   C     0   0.548    6.8911   4.1056   0.4986
 MTK  OAC   O   OH1   0  -0.597    7.7684   4.0551  -0.5009
 MTK  OAD   O   O     0  -0.435    6.9062   4.9796   1.3287
 MTK  CAW   C   CH2   0  -0.411    2.9147  -0.9347  -0.7334
 MTK  CAV   C   CH2   0  -0.554    2.1331  -2.2401  -0.5585
 MTK  CBH   C   CR6   0   0.114    3.0175  -3.4531  -0.7155
 MTK  CAM   C   CR16  0  -0.292    3.3033  -3.8167  -2.0334
 MTK  CAI   C   CR16  0  -0.257    4.1153  -4.8922  -2.3481
 MTK  CAJ   C   CR16  0  -0.253    4.6553  -5.6425  -1.3169
 MTK  CAP   C   CR16  0  -0.305    4.3786  -5.2998  -0.0025
 MTK  CBJ   C   CR6   0   0.024    3.5759  -4.2064   0.3346
 MTK  CBN   C   CT    0   0.155    3.3180  -3.9399   1.8297
 MTK  CAA   C   CH3   0  -0.689    3.6278  -2.4983   2.2451
 MTK  CAB   C   CH3   0  -0.655    1.8831  -4.3269   2.1849
 MTK  OAE   O   OH1   0  -0.660    4.1251  -4.7918   2.6273
 MTK  HAQ   H   HCR6  0   0.272   -6.1672   1.0927  -3.6782
 MTK  HAS   H   HCR6  0   0.274   -8.4718   1.0939  -2.7796
 MTK  HAR   H   HCR6  0   0.273   -9.9764   0.9007  -0.7581
 MTK  HAO   H   HCR6  0   0.284  -10.2132   0.5850   1.6694
 MTK  HAU   H   HCR6  0   0.282   -5.9407   0.3433   2.0807
 MTK  HAH   H   H     0   0.264   -3.8351   0.9043  -3.3586
 MTK  HAG   H   H     0   0.256   -2.9077   0.5645  -0.4652
 MTK  HAT   H   HCR6  0   0.254   -0.6266   0.4107  -0.0519
 MTK  HAL   H   HCR6  0   0.258   -1.8603   0.8666  -4.1337
 MTK  HAK   H   HCR6  0   0.262    0.4819   0.8087  -4.8358
 MTK  HAN   H   HCR6  0   0.258    2.2842   0.5447  -3.1855
 MTK  HBM   H   HCH1  0   0.287    1.5819   0.1987   0.5162
 MTK  HAZ1  H   HCH2  0   0.276    3.1766   1.5339   1.9153
 MTK  HAZ2  H   HCH2  0   0.270    4.5295   0.7583   1.0842
 MTK  HAX1  H   HCH2  0   0.256    4.3874   5.0698   1.5757
 MTK  HAX2  H   HCH2  0   0.249    2.9554   4.0115   1.9307
 MTK  HAY1  H   HCH2  0   0.250    4.3585   2.6668   3.5456
 MTK  HAY2  H   HCH2  0   0.258    5.7910   3.7167   3.1708
 MTK  HBA1  H   HCH2  0   0.289    6.5509   2.0345   0.5509
 MTK  HBA2  H   HCH2  0   0.282    5.5801   2.8855  -0.6080
 MTK  HOAC  H   HOH1  0   0.480    8.3855   4.7995  -0.4357
 MTK  HAW1  H   HCH2  0   0.249    3.3348  -0.8851  -1.7406
 MTK  HAW2  H   HCH2  0   0.254    3.7692  -0.9277  -0.0542
 MTK  HAV1  H   HCH2  0   0.242    1.6112  -2.2327   0.3976
 MTK  HAV2  H   HCH2  0   0.263    1.3445  -2.2852  -1.3142
 MTK  HAM   H   HCR6  0   0.242    2.8648  -3.2346  -2.8367
 MTK  HAI   H   HCR6  0   0.251    4.3118  -5.1444  -3.3821
 MTK  HAJ   H   HCR6  0   0.249    5.2837  -6.4986  -1.5271
 MTK  HAP   H   HCR6  0   0.247    4.7956  -5.9139   0.7825
 MTK  HAA1  H   HCH3  0   0.230    2.9386  -1.7689   1.8292
 MTK  HAA2  H   HCH3  0   0.248    3.5617  -2.4164   3.3312
 MTK  HAA3  H   HCH3  0   0.236    4.6383  -2.2123   1.9434
 MTK  HAB1  H   HCH3  0   0.238    1.7108  -5.3840   1.9778
 MTK  HAB2  H   HCH3  0   0.235    1.6916  -4.1474   3.2444
 MTK  HAB3  H   HCH3  0   0.234    1.1535  -3.7562   1.6138
 MTK  HOAE  H   HOH1  0   0.447    5.0409  -4.4982   2.5617

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
 MTK  CAQ  CAS   aromatic  1.363  0.020  1.363
 MTK  CAQ  CBG   aromatic  1.420  0.020  1.420
 MTK  CAQ  HAQ   single    0.930  0.020  1.080
 MTK  CAS  CBK   aromatic  1.411  0.020  1.411
 MTK  CAS  HAS   single    0.930  0.020  1.080
 MTK  CBK  CAR   aromatic  1.411  0.020  1.411
 MTK  CBK  CBL   aromatic  1.418  0.020  1.418
 MTK  CAR  CAO   aromatic  1.367  0.020  1.367
 MTK  CAR  HAR   single    0.930  0.020  1.080
 MTK  CAO  CBE   aromatic  1.410  0.020  1.410
 MTK  CAO  HAO   single    0.930  0.020  1.080
 MTK  CBE  CLAF  single    1.732  0.020  1.732
 MTK  CBE  CAU   aromatic  1.366  0.020  1.366
 MTK  CAU  CBL   aromatic  1.415  0.020  1.415
 MTK  CAU  HAU   single    0.930  0.020  1.080
 MTK  CBL  NBB   aromatic  1.347  0.020  1.347
 MTK  NBB  CBG   aromatic  1.314  0.020  1.314
 MTK  CBG  CAH   single    1.462  0.020  1.462
 MTK  CAH  CAG   double    1.340  0.020  1.340
 MTK  CAH  HAH   single    0.930  0.020  1.080
 MTK  CAG  CBF   single    1.459  0.020  1.459
 MTK  CAG  HAG   single    0.930  0.020  1.080
 MTK  CBF  CAT   aromatic  1.398  0.020  1.398
 MTK  CBF  CAL   aromatic  1.398  0.020  1.398
 MTK  CAT  CBI   aromatic  1.389  0.020  1.389
 MTK  CAT  HAT   single    0.930  0.020  1.080
 MTK  CAL  CAK   aromatic  1.384  0.020  1.384
 MTK  CAL  HAL   single    0.930  0.020  1.080
 MTK  CAK  CAN   aromatic  1.389  0.020  1.389
 MTK  CAK  HAK   single    0.930  0.020  1.080
 MTK  CAN  CBI   aromatic  1.392  0.020  1.392
 MTK  CAN  HAN   single    0.930  0.020  1.080
 MTK  CBI  CBM   single    1.506  0.020  1.506
 MTK  CBM  CAW   single    1.526  0.020  1.526
 MTK  CBM  SBC   single    1.830  0.020  1.830
 MTK  CBM  HBM   single    0.970  0.020  1.090
 MTK  SBC  CAZ   single    1.824  0.020  1.824
 MTK  CAZ  CBO   single    1.512  0.020  1.512
 MTK  CAZ  HAZ1  single    0.970  0.020  1.090
 MTK  CAZ  HAZ2  single    0.970  0.020  1.090
 MTK  CBO  CAY   single    1.501  0.020  1.501
 MTK  CBO  CAX   single    1.499  0.020  1.499
 MTK  CBO  CBA   single    1.515  0.020  1.515
 MTK  CAX  CAY   single    1.501  0.020  1.501
 MTK  CAX  HAX1  single    0.970  0.020  1.090
 MTK  CAX  HAX2  single    0.970  0.020  1.090
 MTK  CAY  HAY1  single    0.970  0.020  1.090
 MTK  CAY  HAY2  single    0.970  0.020  1.090
 MTK  CBA  CBD   single    1.505  0.020  1.505
 MTK  CBA  HBA1  single    0.970  0.020  1.090
 MTK  CBA  HBA2  single    0.970  0.020  1.090
 MTK  CBD  OAD   double    1.205  0.020  1.205
 MTK  CBD  OAC   single    1.331  0.020  1.331
 MTK  OAC  HOAC  single    0.850  0.020  0.980
 MTK  CAW  CAV   single    1.532  0.020  1.532
 MTK  CAW  HAW1  single    0.970  0.020  1.090
 MTK  CAW  HAW2  single    0.970  0.020  1.090
 MTK  CAV  CBH   single    1.509  0.020  1.509
 MTK  CAV  HAV1  single    0.970  0.020  1.090
 MTK  CAV  HAV2  single    0.970  0.020  1.090
 MTK  CBH  CBJ   aromatic  1.408  0.020  1.408
 MTK  CBH  CAM   aromatic  1.397  0.020  1.397
 MTK  CAM  CAI   aromatic  1.384  0.020  1.384
 MTK  CAM  HAM   single    0.930  0.020  1.080
 MTK  CAI  CAJ   aromatic  1.385  0.020  1.385
 MTK  CAI  HAI   single    0.930  0.020  1.080
 MTK  CAJ  CAP   aromatic  1.386  0.020  1.386
 MTK  CAJ  HAJ   single    0.930  0.020  1.080
 MTK  CAP  CBJ   aromatic  1.398  0.020  1.398
 MTK  CAP  HAP   single    0.930  0.020  1.080
 MTK  CBJ  CBN   single    1.540  0.020  1.540
 MTK  CBN  OAE   single    1.419  0.020  1.419
 MTK  CBN  CAA   single    1.532  0.020  1.532
 MTK  CBN  CAB   single    1.528  0.020  1.528
 MTK  CAA  HAA1  single    0.970  0.020  1.090
 MTK  CAA  HAA2  single    0.970  0.020  1.090
 MTK  CAA  HAA3  single    0.970  0.020  1.090
 MTK  CAB  HAB1  single    0.970  0.020  1.090
 MTK  CAB  HAB2  single    0.970  0.020  1.090
 MTK  CAB  HAB3  single    0.970  0.020  1.090
 MTK  OAE  HOAE  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
 MTK  HAQ   CAQ  CBG   119.75  3.000
 MTK  HAQ   CAQ  CAS   120.84  3.000
 MTK  CBG   CAQ  CAS   119.41  3.000
 MTK  HAS   CAS  CBK   119.79  3.000
 MTK  HAS   CAS  CAQ   120.89  3.000
 MTK  CBK   CAS  CAQ   119.32  3.000
 MTK  CBL   CBK  CAR   119.48  3.000
 MTK  CBL   CBK  CAS   117.26  3.000
 MTK  CAR   CBK  CAS   123.26  3.000
 MTK  HAR   CAR  CAO   119.91  3.000
 MTK  HAR   CAR  CBK   119.30  3.000
 MTK  CAO   CAR  CBK   120.79  3.000
 MTK  HAO   CAO  CBE   120.16  3.000
 MTK  HAO   CAO  CAR   120.72  3.000
 MTK  CBE   CAO  CAR   119.12  3.000
 MTK  CAU   CBE  CLAF  119.66  3.000
 MTK  CAU   CBE  CAO   122.10  3.000
 MTK  CLAF  CBE  CAO   118.24  3.000
 MTK  HAU   CAU  CBL   118.94  3.000
 MTK  HAU   CAU  CBE   121.69  3.000
 MTK  CBL   CAU  CBE   119.37  3.000
 MTK  NBB   CBL  CAU   118.29  3.000
 MTK  NBB   CBL  CBK   122.57  3.000
 MTK  CAU   CBL  CBK   119.14  3.000
 MTK  CBG   NBB  CBL   119.20  3.000
 MTK  CAH   CBG  NBB   119.15  3.000
 MTK  CAH   CBG  CAQ   118.61  3.000
 MTK  NBB   CBG  CAQ   122.24  3.000
 MTK  HAH   CAH  CAG   120.64  3.000
 MTK  HAH   CAH  CBG   115.45  3.000
 MTK  CAG   CAH  CBG   123.91  3.000
 MTK  HAG   CAG  CBF   115.61  3.000
 MTK  HAG   CAG  CAH   117.98  3.000
 MTK  CBF   CAG  CAH   126.41  3.000
 MTK  CAL   CBF  CAT   118.31  3.000
 MTK  CAL   CBF  CAG   123.26  3.000
 MTK  CAT   CBF  CAG   118.43  3.000
 MTK  HAT   CAT  CBI   119.16  3.000
 MTK  HAT   CAT  CBF   119.02  3.000
 MTK  CBI   CAT  CBF   121.82  3.000
 MTK  HAL   CAL  CAK   119.14  3.000
 MTK  HAL   CAL  CBF   120.54  3.000
 MTK  CAK   CAL  CBF   120.32  3.000
 MTK  HAK   CAK  CAN   119.77  3.000
 MTK  HAK   CAK  CAL   119.65  3.000
 MTK  CAN   CAK  CAL   120.58  3.000
 MTK  HAN   CAN  CBI   120.41  3.000
 MTK  HAN   CAN  CAK   119.38  3.000
 MTK  CBI   CAN  CAK   120.21  3.000
 MTK  CBM   CBI  CAN   120.77  3.000
 MTK  CBM   CBI  CAT   120.47  3.000
 MTK  CAN   CBI  CAT   118.76  3.000
 MTK  HBM   CBM  CAW   109.14  3.000
 MTK  HBM   CBM  SBC   106.48  3.000
 MTK  CAW   CBM  SBC   112.43  3.000
 MTK  HBM   CBM  CBI   108.61  3.000
 MTK  SBC   CBM  CBI   107.11  3.000
 MTK  CAW   CBM  CBI   112.82  3.000
 MTK  CAZ   SBC  CBM   100.47  3.000
 MTK  HAZ2  CAZ  HAZ1  108.00  3.000
 MTK  HAZ2  CAZ  CBO   110.23  3.000
 MTK  HAZ1  CAZ  CBO   110.26  3.000
 MTK  HAZ2  CAZ  SBC   109.92  3.000
 MTK  HAZ1  CAZ  SBC   108.11  3.000
 MTK  CBO   CAZ  SBC   110.27  3.000
 MTK  CBA   CBO  CAY   122.66  3.000
 MTK  CBA   CBO  CAX   123.30  3.000
 MTK  CAY   CBO  CAX    60.07  3.000
 MTK  CBA   CBO  CAZ   111.54  3.000
 MTK  CAX   CBO  CAZ   115.49  3.000
 MTK  CAY   CBO  CAZ   114.96  3.000
 MTK  HAX2  CAX  HAX1  114.06  3.000
 MTK  HAX2  CAX  CAY   118.16  3.000
 MTK  HAX1  CAX  CAY   118.15  3.000
 MTK  HAX2  CAX  CBO   116.76  3.000
 MTK  HAX1  CAX  CBO   119.37  3.000
 MTK  CAY   CAX  CBO    60.05  3.000
 MTK  HAY2  CAY  HAY1  114.06  3.000
 MTK  HAY2  CAY  CAX   118.03  3.000
 MTK  HAY1  CAY  CAX   118.31  3.000
 MTK  HAY2  CAY  CBO   118.81  3.000
 MTK  HAY1  CAY  CBO   117.39  3.000
 MTK  CAX   CAY  CBO    59.88  3.000
 MTK  HBA2  CBA  HBA1  104.69  3.000
 MTK  HBA2  CBA  CBD   107.13  3.000
 MTK  HBA1  CBA  CBD   106.58  3.000
 MTK  HBA2  CBA  CBO   109.34  3.000
 MTK  HBA1  CBA  CBO   108.78  3.000
 MTK  CBD   CBA  CBO   119.36  3.000
 MTK  OAD   CBD  OAC   122.44  3.000
 MTK  OAC   CBD  CBA   110.35  3.000
 MTK  OAD   CBD  CBA   127.20  3.000
 MTK  HOAC  OAC  CBD   109.88  3.000
 MTK  HAW2  CAW  HAW1  105.80  3.000
 MTK  HAW2  CAW  CAV   109.50  3.000
 MTK  HAW1  CAW  CAV   109.89  3.000
 MTK  HAW2  CAW  CBM   109.68  3.000
 MTK  HAW1  CAW  CBM   109.93  3.000
 MTK  CAV   CAW  CBM   111.86  3.000
 MTK  HAV2  CAV  HAV1  105.15  3.000
 MTK  HAV2  CAV  CBH   108.52  3.000
 MTK  HAV1  CAV  CBH   112.18  3.000
 MTK  HAV2  CAV  CAW   108.93  3.000
 MTK  HAV1  CAV  CAW   109.81  3.000
 MTK  CBH   CAV  CAW   111.97  3.000
 MTK  CBJ   CBH  CAM   118.90  3.000
 MTK  CAM   CBH  CAV   115.30  3.000
 MTK  CBJ   CBH  CAV   125.79  3.000
 MTK  HAM   CAM  CAI   119.07  3.000
 MTK  HAM   CAM  CBH   118.45  3.000
 MTK  CAI   CAM  CBH   122.48  3.000
 MTK  HAI   CAI  CAJ   120.95  3.000
 MTK  HAI   CAI  CAM   120.33  3.000
 MTK  CAJ   CAI  CAM   118.72  3.000
 MTK  HAJ   CAJ  CAP   119.70  3.000
 MTK  HAJ   CAJ  CAI   120.68  3.000
 MTK  CAP   CAJ  CAI   119.62  3.000
 MTK  HAP   CAP  CBJ   119.42  3.000
 MTK  HAP   CAP  CAJ   118.12  3.000
 MTK  CBJ   CAP  CAJ   122.46  3.000
 MTK  CBN   CBJ  CAP   117.75  3.000
 MTK  CBN   CBJ  CBH   124.40  3.000
 MTK  CAP   CBJ  CBH   117.81  3.000
 MTK  OAE   CBN  CAB   104.56  3.000
 MTK  CAB   CBN  CAA   111.42  3.000
 MTK  OAE   CBN  CAA   107.31  3.000
 MTK  CAB   CBN  CBJ   109.82  3.000
 MTK  CAA   CBN  CBJ   113.08  3.000
 MTK  OAE   CBN  CBJ   110.27  3.000
 MTK  HAA3  CAA  HAA2  108.14  3.000
 MTK  HAA3  CAA  HAA1  107.78  3.000
 MTK  HAA2  CAA  HAA1  106.99  3.000
 MTK  HAA3  CAA  CBN   111.00  3.000
 MTK  HAA2  CAA  CBN   109.16  3.000
 MTK  HAA1  CAA  CBN   113.56  3.000
 MTK  HAB3  CAB  HAB2  107.79  3.000
 MTK  HAB3  CAB  HAB1  107.62  3.000
 MTK  HAB2  CAB  HAB1  108.42  3.000
 MTK  HAB3  CAB  CBN   112.01  3.000
 MTK  HAB2  CAB  CBN   110.41  3.000
 MTK  HAB1  CAB  CBN   110.46  3.000
 MTK  HOAE  OAE  CBN   108.62  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
 MTK  CONST_01  CAR   CBK  CAS  CAQ    180.00   0.0  0
 MTK  CONST_02  CBL   CBK  CAS  CAQ      0.00   0.0  0
 MTK  CONST_03  CBL   NBB  CBG  CAQ      0.00   0.0  0
 MTK  CONST_04  NBB   CBG  CAQ  CAS      0.00   0.0  0
 MTK  CONST_05  CAO   CAR  CBK  CAS    180.00   0.0  0
 MTK  CONST_06  CAU   CBL  CBK  CAS    180.00   0.0  0
 MTK  CONST_07  NBB   CBL  CBK  CAS      0.00   0.0  0
 MTK  CONST_08  CBG   CAQ  CAS  CBK      0.00   0.0  0
 MTK  CONST_09  CBE   CAO  CAR  CBK      0.00   0.0  0
 MTK  CONST_10  CBE   CAU  CBL  CBK      0.00   0.0  0
 MTK  CONST_11  CBG   NBB  CBL  CBK      0.00   0.0  0
 MTK  CONST_12  CAU   CBL  CBK  CAR      0.00   0.0  0
 MTK  CONST_13  NBB   CBL  CBK  CAR    180.00   0.0  0
 MTK  CONST_14  CAU   CBE  CAO  CAR      0.00   0.0  0
 MTK  CONST_15  CBL   CBK  CAR  CAO      0.00   0.0  0
 MTK  CONST_16  CBL   CAU  CBE  CAO      0.00   0.0  0
 MTK  CONST_17  NBB   CBL  CAU  CBE    180.00   0.0  0
 MTK  CONST_18  CBG   NBB  CBL  CAU    180.00   0.0  0
 MTK  CONST_19  CAN   CBI  CAT  CBF      0.00   0.0  0
 MTK  CONST_20  CAN   CAK  CAL  CBF      0.00   0.0  0
 MTK  CONST_21  CAK   CAL  CBF  CAT      0.00   0.0  0
 MTK  CONST_22  CAK   CAN  CBI  CAT      0.00   0.0  0
 MTK  CONST_23  CBI   CAT  CBF  CAL      0.00   0.0  0
 MTK  CONST_24  CBI   CAN  CAK  CAL      0.00   0.0  0
 MTK  CONST_25  CAJ   CAP  CBJ  CBH      0.00   0.0  0
 MTK  CONST_26  CAJ   CAI  CAM  CBH      0.00   0.0  0
 MTK  CONST_27  CAP   CBJ  CBH  CAM      0.00   0.0  0
 MTK  CONST_28  CAP   CAJ  CAI  CAM      0.00   0.0  0
 MTK  CONST_29  CBJ   CBH  CAM  CAI      0.00   0.0  0
 MTK  CONST_30  CBJ   CAP  CAJ  CAI      0.00   0.0  0
 MTK  CONST_31  CAH   CBG  CAQ  CAS    180.00   0.0  0
 MTK  CONST_32  CLAF  CBE  CAO  CAR    180.00   0.0  0
 MTK  CONST_33  CBL   CAU  CBE  CLAF   180.00   0.0  0
 MTK  CONST_34  CAH   CBG  NBB  CBL    180.00   0.0  0
 MTK  CONST_35  CBI   CAT  CBF  CAG    180.00   0.0  0
 MTK  CONST_36  CAK   CAL  CBF  CAG    180.00   0.0  0
 MTK  CONST_37  CBM   CBI  CAT  CBF    180.00   0.0  0
 MTK  CONST_38  CBM   CBI  CAN  CAK    180.00   0.0  0
 MTK  CONST_39  CAP   CBJ  CBH  CAV    180.00   0.0  0
 MTK  CONST_40  CAI   CAM  CBH  CAV    180.00   0.0  0
 MTK  CONST_41  CBN   CBJ  CBH  CAM    180.00   0.0  0
 MTK  CONST_42  CBN   CBJ  CAP  CAJ    180.00   0.0  0
 MTK  CONST_43  HAR   CAR  CBK  CAS      0.00   0.0  0
 MTK  CONST_44  HAQ   CAQ  CAS  CBK    180.00   0.0  0
 MTK  CONST_45  HAO   CAO  CAR  CBK    180.00   0.0  0
 MTK  CONST_46  HAU   CAU  CBL  CBK    180.00   0.0  0
 MTK  CONST_47  HAS   CAS  CBK  CAR      0.00   0.0  0
 MTK  CONST_48  HAK   CAK  CAL  CBF    180.00   0.0  0
 MTK  CONST_49  HAL   CAL  CBF  CAT    180.00   0.0  0
 MTK  CONST_50  HAN   CAN  CBI  CAT    180.00   0.0  0
 MTK  CONST_51  HAT   CAT  CBF  CAL    180.00   0.0  0
 MTK  CONST_52  HAP   CAP  CBJ  CBH    180.00   0.0  0
 MTK  CONST_53  HAI   CAI  CAM  CBH    180.00   0.0  0
 MTK  CONST_54  HAJ   CAJ  CAI  CAM    180.00   0.0  0
 MTK  CONST_55  HAM   CAM  CAI  CAJ    180.00   0.0  0
 MTK  CONST_56  HOAC  OAC  CBD  CBA    180.00   0.0  0
 MTK  Var_01    CAX   CAY  CBO  CAZ   -106.24  30.0  1
 MTK  Var_02    HAX1  CAX  CAY  CBO   -109.49  30.0  1
 MTK  Var_03    CBF   CAG  CAH  CBG    179.43   0.0  2
 MTK  Var_04    CAG   CAH  CBG  CAQ    179.00  30.0  2
 MTK  Var_05    CAT   CBF  CAG  CAH   -179.96  30.0  2
 MTK  Var_06    CAY   CBO  CAZ  SBC    143.84  30.0  3
 MTK  Var_07    CBD   CBA  CBO  CAX     33.77  30.0  3
 MTK  Var_08    CBJ   CBH  CAV  CAW     99.18  30.0  2
 MTK  Var_09    OAE   CBN  CBJ  CBH   -174.48  30.0  2
 MTK  Var_10    CBH   CAV  CAW  CBM   -175.82  30.0  3
 MTK  Var_11    CBO   CAZ  SBC  CBM   -178.28  30.0  3
 MTK  Var_12    OAD   CBD  CBA  CBO      7.26  30.0  3
 MTK  Var_13    HAA1  CAA  CBN  CBJ     68.73  30.0  3
 MTK  Var_14    HAB1  CAB  CBN  CBJ     59.75  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
 MTK  chir_01  CBM  CBI  CAW  SBC  negativ
 MTK  chir_02  CBO  CAY  CAX  CBA  both

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
 MTK  plan-1  CAG   0.020
 MTK  plan-1  CBF   0.020
 MTK  plan-1  CAT   0.020
 MTK  plan-1  CAL   0.020
 MTK  plan-1  CAK   0.020
 MTK  plan-1  CAN   0.020
 MTK  plan-1  CBI   0.020
 MTK  plan-1  CBM   0.020
 MTK  plan-1  HAT   0.020
 MTK  plan-1  HAL   0.020
 MTK  plan-1  HAK   0.020
 MTK  plan-1  HAN   0.020
 MTK  plan-2  CAV   0.020
 MTK  plan-2  CBH   0.020
 MTK  plan-2  CAM   0.020
 MTK  plan-2  CAI   0.020
 MTK  plan-2  CAJ   0.020
 MTK  plan-2  CAP   0.020
 MTK  plan-2  CBJ   0.020
 MTK  plan-2  CBN   0.020
 MTK  plan-2  HAM   0.020
 MTK  plan-2  HAI   0.020
 MTK  plan-2  HAJ   0.020
 MTK  plan-2  HAP   0.020
 MTK  plan-3  CAQ   0.020
 MTK  plan-3  CAS   0.020
 MTK  plan-3  CBK   0.020
 MTK  plan-3  CAR   0.020
 MTK  plan-3  CAO   0.020
 MTK  plan-3  CBE   0.020
 MTK  plan-3  CLAF  0.020
 MTK  plan-3  CAU   0.020
 MTK  plan-3  CBL   0.020
 MTK  plan-3  NBB   0.020
 MTK  plan-3  CBG   0.020
 MTK  plan-3  CAH   0.020
 MTK  plan-3  HAQ   0.020
 MTK  plan-3  HAS   0.020
 MTK  plan-3  HAR   0.020
 MTK  plan-3  HAO   0.020
 MTK  plan-3  HAU   0.020
 MTK  plan-4  CBG   0.020
 MTK  plan-4  CAH   0.020
 MTK  plan-4  CAG   0.020
 MTK  plan-4  CBF   0.020
 MTK  plan-4  HAH   0.020
 MTK  plan-4  HAG   0.020
 MTK  plan-5  CBA   0.020
 MTK  plan-5  CBD   0.020
 MTK  plan-5  OAC   0.020
 MTK  plan-5  OAD   0.020
 MTK  plan-5  HOAC  0.020

