# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:00:40 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
#
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
 G6H  G6H  N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide  ligand  74  46  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6H
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
 G6H  CBQ   C  CH3   0  -0.441    8.2055  -3.5825   0.3110
 G6H  OBP   O  O2    0  -0.465    9.1652  -2.5442   0.2903
 G6H  CAB   C  CR6   0   0.379    8.7402  -1.2720   0.2155
 G6H  CAC   C  CR16  0  -0.511    7.3941  -0.9140   0.1508
 G6H  CAA   C  CR6   0   0.157    9.7441  -0.3036   0.2142
 G6H  OBO   O  O2    0  -0.481   11.0518  -0.6622   0.3116
 G6H  CBR   C  CH3   0  -0.408   11.6887  -0.8900  -0.9385
 G6H  CAF   C  CR6   0   0.350    9.3885   1.0452   0.1270
 G6H  OBS   O  O2    0  -0.462   10.4095   1.9161   0.1211
 G6H  CBT   C  CH3   0  -0.441   10.1201   3.2981   0.0496
 G6H  CAE   C  CR16  0  -0.539    8.0501   1.4143   0.0629
 G6H  CAD   C  CR6   0   0.421    7.0575   0.4333   0.0749
 G6H  NAG   N  NH1   0  -0.770    5.7457   0.9092   0.0010
 G6H  CAH   C  CR6   0   0.631    4.5545   0.2837   0.0339
 G6H  NAI   N  N     0  -0.475    3.4954   1.0896  -0.0660
 G6H  NAM   N  N     0  -0.465    4.4799  -1.0457   0.1595
 G6H  CAL   C  CR16  0   0.143    3.2541  -1.5201   0.1846
 G6H  NAK   N  N     0  -0.536    2.1419  -0.8109   0.0962
 G6H  CAJ   C  CR6   0   0.486    2.3087   0.5118  -0.0327
 G6H  CAN   C  CR6   0  -0.203    1.1245   1.3743  -0.1453
 G6H  CAO   C  CR16  0  -0.140    1.3243   2.7465  -0.2665
 G6H  CAP   C  CR16  0  -0.365    0.2590   3.6190  -0.3807
 G6H  CAQ   C  CR16  0  -0.019   -1.0090   3.0657  -0.3703
 G6H  NAR   N  N     0  -0.479   -1.2426   1.7698  -0.2564
 G6H  CAS   C  CR6   0   0.536   -0.2292   0.9137  -0.1444
 G6H  NAT   N  NH1   0  -0.822   -0.5092  -0.4125  -0.0278
 G6H  CAU   C  CR6   0   0.333   -1.7152  -1.1057  -0.0195
 G6H  CAV   C  CR16  0  -0.451   -2.9686  -0.5139  -0.1620
 G6H  CAZ   C  CR6   0   0.016   -1.6314  -2.5064   0.1447
 G6H  CBA   C  CH3   0  -0.777   -0.3149  -3.2067   0.3156
 G6H  CAY   C  CR16  0  -0.293   -2.8092  -3.2339   0.1495
 G6H  CAX   C  CR16  0  -0.328   -4.0642  -2.6567   0.0070
 G6H  CAW   C  CR6   0   0.411   -4.1362  -1.2783  -0.1481
 G6H  NBB   N  NH1   0  -0.764   -5.3305  -0.5646  -0.3241
 G6H  CBC   C  C     0   0.535   -6.6010  -0.9737  -0.1020
 G6H  OBD   O  O     0  -0.459   -6.9052  -2.0716   0.3308
 G6H  CBE   C  CR6   0  -0.023   -7.6536   0.0419  -0.4203
 G6H  CBJ   C  CR16  0  -0.307   -8.8524  -0.0304   0.2840
 G6H  CBF   C  CR16  0  -0.285   -7.4995   1.0041  -1.4135
 G6H  CBG   C  CR16  0  -0.227   -8.5279   1.8930  -1.6903
 G6H  CBH   C  CR16  0  -0.267   -9.7127   1.8332  -0.9773
 G6H  CBI   C  CR6   0  -0.175   -9.8717   0.8671   0.0122
 G6H  CBK   C  CT    0   1.057  -11.1420   0.8399   0.8045
 G6H  FBL   F  F     0  -0.313  -11.1615   1.8090   1.7318
 G6H  FBM   F  F     0  -0.309  -12.2169   1.0309   0.0298
 G6H  FBN   F  F     0  -0.302  -11.3215  -0.3165   1.4486
 G6H  HBQ   H  HCH3  0   0.229    7.5369  -3.5053   1.1721
 G6H  HBQA  H  HCH3  0   0.229    7.6068  -3.6052  -0.6029
 G6H  HBQB  H  HCH3  0   0.263    8.7624  -4.5133   0.3844
 G6H  HAC   H  HCR6  0   0.312    6.6176  -1.6587   0.1572
 G6H  HBR   H  HCH3  0   0.220   11.2366  -1.7267  -1.4771
 G6H  HBRA  H  HCH3  0   0.220   11.6564  -0.0037  -1.5766
 G6H  HBRB  H  HCH3  0   0.236   12.7296  -1.1320  -0.7308
 G6H  HBT   H  HCH3  0   0.263   11.0772   3.8135   0.0638
 G6H  HBTA  H  HCH3  0   0.230    9.5945   3.5591  -0.8726
 G6H  HBTB  H  HCH3  0   0.230    9.5266   3.6358   0.9032
 G6H  HAE   H  HCR6  0   0.294    7.7635   2.4563   0.0020
 G6H  HNAG  H  HNH1  0   0.420    5.6589   1.9118  -0.0853
 G6H  HAL   H  HCR6  0   0.279    3.1424  -2.5938   0.2873
 G6H  HAO   H  HCR6  0   0.277    2.3375   3.1232  -0.2706
 G6H  HAP   H  HCR6  0   0.270    0.4043   4.6851  -0.4743
 G6H  HAQ   H  HCR6  0   0.270   -1.8851   3.6989  -0.4585
 G6H  HNAT  H  HNH1  0   0.480    0.3341  -0.9790   0.0592
 G6H  HAV   H  HCR6  0   0.302   -3.0376   0.5558  -0.2804
 G6H  HBA   H  HCH3  0   0.247    0.2138  -2.8749   1.2126
 G6H  HBAA  H  HCH3  0   0.266   -0.4649  -4.2808   0.4079
 G6H  HBAB  H  HCH3  0   0.247    0.3572  -3.0455  -0.5306
 G6H  HAY   H  HCR6  0   0.251   -2.7486  -4.3090   0.2685
 G6H  HAX   H  HCR6  0   0.272   -4.9419  -3.2802   0.0157
 G6H  HNBB  H  HNH1  0   0.424   -5.2015   0.4108  -0.5456
 G6H  HBJ   H  HCR6  0   0.277   -8.9698  -0.7872   1.0472
 G6H  HBF   H  HCR6  0   0.276   -6.5928   1.0569  -2.0027
 G6H  HBG   H  HCR6  0   0.280   -8.4075   2.6300  -2.4719
 G6H  HBH   H  HCR6  0   0.283  -10.5045   2.5354  -1.2030

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
 G6H  CBQ  OBP   single    1.414  0.020  1.414
 G6H  OBP  CAB   single    1.343  0.020  1.343
 G6H  CAB  CAC   aromatic  1.394  0.020  1.394
 G6H  CAB  CAA   aromatic  1.395  0.020  1.395
 G6H  CAC  CAD   aromatic  1.391  0.020  1.391
 G6H  CAA  OBO   single    1.360  0.020  1.360
 G6H  CAA  CAF   aromatic  1.398  0.020  1.398
 G6H  OBO  CBR   single    1.421  0.020  1.421
 G6H  CAF  OBS   single    1.342  0.020  1.342
 G6H  CAF  CAE   aromatic  1.390  0.020  1.390
 G6H  OBS  CBT   single    1.414  0.020  1.414
 G6H  CAE  CAD   aromatic  1.396  0.020  1.396
 G6H  CAD  NAG   single    1.397  0.020  1.397
 G6H  NAG  CAH   single    1.346  0.020  1.346
 G6H  CAH  NAI   aromatic  1.335  0.020  1.335
 G6H  CAH  NAM   aromatic  1.337  0.020  1.337
 G6H  NAI  CAJ   aromatic  1.320  0.020  1.320
 G6H  NAM  CAL   aromatic  1.315  0.020  1.315
 G6H  CAL  NAK   aromatic  1.322  0.020  1.322
 G6H  NAK  CAJ   aromatic  1.339  0.020  1.339
 G6H  CAJ  CAN   single    1.469  0.020  1.469
 G6H  CAN  CAO   aromatic  1.392  0.020  1.392
 G6H  CAN  CAS   aromatic  1.430  0.020  1.430
 G6H  CAO  CAP   aromatic  1.382  0.020  1.382
 G6H  CAP  CAQ   aromatic  1.383  0.020  1.383
 G6H  CAQ  NAR   aromatic  1.322  0.020  1.322
 G6H  NAR  CAS   aromatic  1.331  0.020  1.331
 G6H  CAS  NAT   single    1.360  0.020  1.360
 G6H  NAT  CAU   single    1.391  0.020  1.391
 G6H  CAU  CAV   aromatic  1.393  0.020  1.393
 G6H  CAU  CAZ   aromatic  1.413  0.020  1.413
 G6H  CAV  CAW   aromatic  1.396  0.020  1.396
 G6H  CAZ  CBA   single    1.501  0.020  1.501
 G6H  CAZ  CAY   aromatic  1.384  0.020  1.384
 G6H  CAY  CAX   aromatic  1.389  0.020  1.389
 G6H  CAX  CAW   aromatic  1.389  0.020  1.389
 G6H  CAW  NBB   single    1.402  0.020  1.402
 G6H  NBB  CBC   single    1.353  0.020  1.353
 G6H  CBC  OBD   double    1.219  0.020  1.219
 G6H  CBC  CBE   single    1.497  0.020  1.497
 G6H  CBE  CBJ   aromatic  1.392  0.020  1.392
 G6H  CBE  CBF   aromatic  1.391  0.020  1.391
 G6H  CBJ  CBI   aromatic  1.385  0.020  1.385
 G6H  CBF  CBG   aromatic  1.387  0.020  1.387
 G6H  CBG  CBH   aromatic  1.384  0.020  1.384
 G6H  CBH  CBI   aromatic  1.392  0.020  1.392
 G6H  CBI  CBK   single    1.497  0.020  1.497
 G6H  CBK  FBL   single    1.341  0.020  1.341
 G6H  CBK  FBM   single    1.339  0.020  1.339
 G6H  CBK  FBN   single    1.336  0.020  1.336
 G6H  CBQ  HBQ   single    0.970  0.020  1.090
 G6H  CBQ  HBQA  single    0.970  0.020  1.090
 G6H  CBQ  HBQB  single    0.970  0.020  1.090
 G6H  CAC  HAC   single    0.930  0.020  1.080
 G6H  CBR  HBR   single    0.970  0.020  1.090
 G6H  CBR  HBRA  single    0.970  0.020  1.090
 G6H  CBR  HBRB  single    0.970  0.020  1.090
 G6H  CBT  HBT   single    0.970  0.020  1.090
 G6H  CBT  HBTA  single    0.970  0.020  1.090
 G6H  CBT  HBTB  single    0.970  0.020  1.090
 G6H  CAE  HAE   single    0.930  0.020  1.080
 G6H  NAG  HNAG  single    0.860  0.020  1.020
 G6H  CAL  HAL   single    0.930  0.020  1.080
 G6H  CAO  HAO   single    0.930  0.020  1.080
 G6H  CAP  HAP   single    0.930  0.020  1.080
 G6H  CAQ  HAQ   single    0.930  0.020  1.080
 G6H  NAT  HNAT  single    0.860  0.020  1.020
 G6H  CAV  HAV   single    0.930  0.020  1.080
 G6H  CBA  HBA   single    0.970  0.020  1.090
 G6H  CBA  HBAA  single    0.970  0.020  1.090
 G6H  CBA  HBAB  single    0.970  0.020  1.090
 G6H  CAY  HAY   single    0.930  0.020  1.080
 G6H  CAX  HAX   single    0.930  0.020  1.080
 G6H  NBB  HNBB  single    0.860  0.020  1.020
 G6H  CBJ  HBJ   single    0.930  0.020  1.080
 G6H  CBF  HBF   single    0.930  0.020  1.080
 G6H  CBG  HBG   single    0.930  0.020  1.080
 G6H  CBH  HBH   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
 G6H  HBQB  CBQ  HBQA  108.63  3.000
 G6H  HBQB  CBQ  HBQ   108.70  3.000
 G6H  HBQA  CBQ  HBQ   108.98  3.000
 G6H  HBQB  CBQ  OBP   106.38  3.000
 G6H  HBQA  CBQ  OBP   112.01  3.000
 G6H  HBQ   CBQ  OBP   112.02  3.000
 G6H  CAB   OBP  CBQ   118.78  3.000
 G6H  CAA   CAB  CAC   121.10  3.000
 G6H  CAA   CAB  OBP   115.46  3.000
 G6H  CAC   CAB  OBP   123.45  3.000
 G6H  HAC   CAC  CAD   119.74  3.000
 G6H  HAC   CAC  CAB   121.25  3.000
 G6H  CAD   CAC  CAB   119.01  3.000
 G6H  CAF   CAA  OBO   120.25  3.000
 G6H  CAF   CAA  CAB   119.14  3.000
 G6H  OBO   CAA  CAB   120.60  3.000
 G6H  CBR   OBO  CAA   114.23  3.000
 G6H  HBRB  CBR  HBRA  108.66  3.000
 G6H  HBRB  CBR  HBR   108.63  3.000
 G6H  HBRA  CBR  HBR   108.72  3.000
 G6H  HBRB  CBR  OBO   107.23  3.000
 G6H  HBRA  CBR  OBO   111.74  3.000
 G6H  HBR   CBR  OBO   111.76  3.000
 G6H  CAE   CAF  OBS   124.06  3.000
 G6H  CAE   CAF  CAA   120.28  3.000
 G6H  OBS   CAF  CAA   115.66  3.000
 G6H  CBT   OBS  CAF   118.61  3.000
 G6H  HBTB  CBT  HBTA  108.91  3.000
 G6H  HBTB  CBT  HBT   108.75  3.000
 G6H  HBTA  CBT  HBT   108.73  3.000
 G6H  HBTB  CBT  OBS   111.94  3.000
 G6H  HBTA  CBT  OBS   111.99  3.000
 G6H  HBT   CBT  OBS   106.41  3.000
 G6H  HAE   CAE  CAD   119.26  3.000
 G6H  HAE   CAE  CAF   120.88  3.000
 G6H  CAD   CAE  CAF   119.86  3.000
 G6H  NAG   CAD  CAE   115.33  3.000
 G6H  NAG   CAD  CAC   124.06  3.000
 G6H  CAE   CAD  CAC   120.61  3.000
 G6H  HNAG  NAG  CAH   112.79  3.000
 G6H  HNAG  NAG  CAD   115.04  3.000
 G6H  CAH   NAG  CAD   132.17  3.000
 G6H  NAM   CAH  NAI   124.26  3.000
 G6H  NAM   CAH  NAG   120.91  3.000
 G6H  NAI   CAH  NAG   114.83  3.000
 G6H  CAJ   NAI  CAH   116.56  3.000
 G6H  CAL   NAM  CAH   114.36  3.000
 G6H  HAL   CAL  NAK   116.80  3.000
 G6H  HAL   CAL  NAM   117.07  3.000
 G6H  NAK   CAL  NAM   126.12  3.000
 G6H  CAJ   NAK  CAL   115.56  3.000
 G6H  CAN   CAJ  NAK   119.13  3.000
 G6H  CAN   CAJ  NAI   117.75  3.000
 G6H  NAK   CAJ  NAI   123.12  3.000
 G6H  CAS   CAN  CAO   116.97  3.000
 G6H  CAS   CAN  CAJ   125.02  3.000
 G6H  CAO   CAN  CAJ   118.01  3.000
 G6H  HAO   CAO  CAP   120.15  3.000
 G6H  HAO   CAO  CAN   118.58  3.000
 G6H  CAP   CAO  CAN   121.27  3.000
 G6H  HAP   CAP  CAQ   121.25  3.000
 G6H  HAP   CAP  CAO   121.79  3.000
 G6H  CAQ   CAP  CAO   116.97  3.000
 G6H  HAQ   CAQ  NAR   115.89  3.000
 G6H  HAQ   CAQ  CAP   120.42  3.000
 G6H  NAR   CAQ  CAP   123.69  3.000
 G6H  CAS   NAR  CAQ   120.21  3.000
 G6H  NAT   CAS  NAR   118.51  3.000
 G6H  NAT   CAS  CAN   120.59  3.000
 G6H  NAR   CAS  CAN   120.89  3.000
 G6H  HNAT  NAT  CAU   116.08  3.000
 G6H  HNAT  NAT  CAS   112.25  3.000
 G6H  CAU   NAT  CAS   131.66  3.000
 G6H  CAZ   CAU  CAV   119.10  3.000
 G6H  CAZ   CAU  NAT   116.31  3.000
 G6H  CAV   CAU  NAT   124.59  3.000
 G6H  HAV   CAV  CAW   119.39  3.000
 G6H  HAV   CAV  CAU   119.35  3.000
 G6H  CAW   CAV  CAU   121.26  3.000
 G6H  CAY   CAZ  CBA   120.04  3.000
 G6H  CAY   CAZ  CAU   118.10  3.000
 G6H  CBA   CAZ  CAU   121.86  3.000
 G6H  HBAB  CBA  HBAA  107.23  3.000
 G6H  HBAB  CBA  HBA   107.06  3.000
 G6H  HBAA  CBA  HBA   107.26  3.000
 G6H  HBAB  CBA  CAZ   112.49  3.000
 G6H  HBAA  CBA  CAZ   110.44  3.000
 G6H  HBA   CBA  CAZ   112.09  3.000
 G6H  HAY   CAY  CAX   118.31  3.000
 G6H  HAY   CAY  CAZ   118.32  3.000
 G6H  CAX   CAY  CAZ   123.37  3.000
 G6H  HAX   CAX  CAW   122.23  3.000
 G6H  HAX   CAX  CAY   119.68  3.000
 G6H  CAW   CAX  CAY   118.09  3.000
 G6H  NBB   CAW  CAX   124.28  3.000
 G6H  NBB   CAW  CAV   115.63  3.000
 G6H  CAX   CAW  CAV   120.08  3.000
 G6H  HNBB  NBB  CBC   116.65  3.000
 G6H  HNBB  NBB  CAW   114.26  3.000
 G6H  CBC   NBB  CAW   128.69  3.000
 G6H  CBE   CBC  OBD   120.74  3.000
 G6H  CBE   CBC  NBB   114.85  3.000
 G6H  OBD   CBC  NBB   124.41  3.000
 G6H  CBF   CBE  CBJ   119.49  3.000
 G6H  CBF   CBE  CBC   122.89  3.000
 G6H  CBJ   CBE  CBC   117.56  3.000
 G6H  HBJ   CBJ  CBI   120.81  3.000
 G6H  HBJ   CBJ  CBE   119.14  3.000
 G6H  CBI   CBJ  CBE   120.05  3.000
 G6H  HBF   CBF  CBG   118.76  3.000
 G6H  HBF   CBF  CBE   120.99  3.000
 G6H  CBG   CBF  CBE   120.23  3.000
 G6H  HBG   CBG  CBH   119.83  3.000
 G6H  HBG   CBG  CBF   119.90  3.000
 G6H  CBH   CBG  CBF   120.27  3.000
 G6H  HBH   CBH  CBI   121.00  3.000
 G6H  HBH   CBH  CBG   119.39  3.000
 G6H  CBI   CBH  CBG   119.60  3.000
 G6H  CBK   CBI  CBH   119.05  3.000
 G6H  CBK   CBI  CBJ   120.58  3.000
 G6H  CBH   CBI  CBJ   120.34  3.000
 G6H  FBN   CBK  FBM   107.14  3.000
 G6H  FBN   CBK  FBL   106.86  3.000
 G6H  FBM   CBK  FBL   106.58  3.000
 G6H  FBN   CBK  CBI   112.63  3.000
 G6H  FBM   CBK  CBI   111.87  3.000
 G6H  FBL   CBK  CBI   111.40  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
 G6H  CONST_01  CAE   CAD  CAC  CAB     0.00   0.0  0
 G6H  CONST_02  CAE   CAF  CAA  CAB     0.00   0.0  0
 G6H  CONST_03  CAF   CAA  CAB  CAC     0.00   0.0  0
 G6H  CONST_04  CAF   CAE  CAD  CAC     0.00   0.0  0
 G6H  CONST_05  CAD   CAC  CAB  CAA     0.00   0.0  0
 G6H  CONST_06  CAD   CAE  CAF  CAA     0.00   0.0  0
 G6H  CONST_07  NAK   CAJ  NAI  CAH     0.00   0.0  0
 G6H  CONST_08  CAN   CAJ  NAI  CAH   180.00   0.0  0
 G6H  CONST_09  NAK   CAL  NAM  CAH     0.00   0.0  0
 G6H  CONST_10  CAL   NAM  CAH  NAI     0.00   0.0  0
 G6H  CONST_11  CAL   NAK  CAJ  NAI     0.00   0.0  0
 G6H  CONST_12  CAO   CAN  CAJ  NAI     0.00   0.0  0
 G6H  CONST_13  CAS   CAN  CAJ  NAI   180.00   0.0  0
 G6H  CONST_14  CAJ   NAI  CAH  NAM     0.00   0.0  0
 G6H  CONST_15  CAJ   NAK  CAL  NAM     0.00   0.0  0
 G6H  CONST_16  CAN   CAJ  NAK  CAL   180.00   0.0  0
 G6H  CONST_17  CAO   CAN  CAJ  NAK   180.00   0.0  0
 G6H  CONST_18  CAS   CAN  CAJ  NAK     0.00   0.0  0
 G6H  CONST_19  CAP   CAO  CAN  CAJ   180.00   0.0  0
 G6H  CONST_20  NAR   CAS  CAN  CAJ   180.00   0.0  0
 G6H  CONST_21  CAQ   CAP  CAO  CAN     0.00   0.0  0
 G6H  CONST_22  CAQ   NAR  CAS  CAN     0.00   0.0  0
 G6H  CONST_23  NAR   CAS  CAN  CAO     0.00   0.0  0
 G6H  CONST_24  NAR   CAQ  CAP  CAO     0.00   0.0  0
 G6H  CONST_25  CAS   CAN  CAO  CAP     0.00   0.0  0
 G6H  CONST_26  CAS   NAR  CAQ  CAP     0.00   0.0  0
 G6H  CONST_27  CAX   CAW  CAV  CAU     0.00   0.0  0
 G6H  CONST_28  CAX   CAY  CAZ  CAU     0.00   0.0  0
 G6H  CONST_29  CAY   CAZ  CAU  CAV     0.00   0.0  0
 G6H  CONST_30  CAY   CAX  CAW  CAV     0.00   0.0  0
 G6H  CONST_31  CAW   CAV  CAU  CAZ     0.00   0.0  0
 G6H  CONST_32  CAW   CAX  CAY  CAZ     0.00   0.0  0
 G6H  CONST_33  CBH   CBI  CBJ  CBE     0.00   0.0  0
 G6H  CONST_34  CBH   CBG  CBF  CBE     0.00   0.0  0
 G6H  CONST_35  CBG   CBF  CBE  CBJ     0.00   0.0  0
 G6H  CONST_36  CBG   CBH  CBI  CBJ     0.00   0.0  0
 G6H  CONST_37  CBI   CBJ  CBE  CBF     0.00   0.0  0
 G6H  CONST_38  CBI   CBH  CBG  CBF     0.00   0.0  0
 G6H  CONST_39  CAD   CAC  CAB  OBP   180.00   0.0  0
 G6H  CONST_40  CAF   CAA  CAB  OBP   180.00   0.0  0
 G6H  CONST_41  NAG   CAD  CAC  CAB   180.00   0.0  0
 G6H  CONST_42  OBS   CAF  CAA  CAB   180.00   0.0  0
 G6H  CONST_43  OBO   CAA  CAB  CAC   180.00   0.0  0
 G6H  CONST_44  CAE   CAF  CAA  OBO   180.00   0.0  0
 G6H  CONST_45  NAG   CAD  CAE  CAF   180.00   0.0  0
 G6H  CONST_46  CAD   CAE  CAF  OBS   180.00   0.0  0
 G6H  CONST_47  CAJ   NAI  CAH  NAG   180.00   0.0  0
 G6H  CONST_48  CAL   NAM  CAH  NAG   180.00   0.0  0
 G6H  CONST_49  NAT   CAS  CAN  CAJ     0.00   0.0  0
 G6H  CONST_50  NAT   CAS  CAN  CAO   180.00   0.0  0
 G6H  CONST_51  NAT   CAS  NAR  CAQ   180.00   0.0  0
 G6H  CONST_52  CAW   CAV  CAU  NAT   180.00   0.0  0
 G6H  CONST_53  CAY   CAZ  CAU  NAT   180.00   0.0  0
 G6H  CONST_54  NBB   CAW  CAV  CAU   180.00   0.0  0
 G6H  CONST_55  CBA   CAZ  CAU  CAV   180.00   0.0  0
 G6H  CONST_56  CAX   CAY  CAZ  CBA   180.00   0.0  0
 G6H  CONST_57  NBB   CAW  CAX  CAY   180.00   0.0  0
 G6H  CONST_58  CBI   CBJ  CBE  CBC   180.00   0.0  0
 G6H  CONST_59  CBG   CBF  CBE  CBC   180.00   0.0  0
 G6H  CONST_60  CBK   CBI  CBJ  CBE   180.00   0.0  0
 G6H  CONST_61  CBK   CBI  CBH  CBG   180.00   0.0  0
 G6H  CONST_62  HAE   CAE  CAD  CAC   180.00   0.0  0
 G6H  CONST_63  HAC   CAC  CAB  CAA   180.00   0.0  0
 G6H  CONST_64  HAL   CAL  NAM  CAH   180.00   0.0  0
 G6H  CONST_65  HAO   CAO  CAN  CAJ     0.00   0.0  0
 G6H  CONST_66  HAP   CAP  CAO  CAN   180.00   0.0  0
 G6H  CONST_67  HAQ   CAQ  CAP  CAO   180.00   0.0  0
 G6H  CONST_68  HAY   CAY  CAZ  CAU   180.00   0.0  0
 G6H  CONST_69  HAX   CAX  CAW  CAV   180.00   0.0  0
 G6H  CONST_70  HAV   CAV  CAU  CAZ   180.00   0.0  0
 G6H  CONST_71  HBG   CBG  CBF  CBE   180.00   0.0  0
 G6H  CONST_72  HBF   CBF  CBE  CBJ   180.00   0.0  0
 G6H  CONST_73  HBH   CBH  CBI  CBJ   180.00   0.0  0
 G6H  CONST_74  HBJ   CBJ  CBE  CBF   180.00   0.0  0
 G6H  CONST_75  CBE   CBC  NBB  CAW   180.00   0.0  0
 G6H  CONST_76  CBC   NBB  CAW  CAV   180.00   0.0  0
 G6H  CONST_78  HNBB  NBB  CAW  CAV     0.00   0.0  0
 G6H  CONST_79  OBD   CBC  NBB  CAW     0.00   0.0  0
 G6H  Var_01    CAH   NAG  CAD  CAC     2.91  30.0  2
 G6H  Var_02    NAI   CAH  NAG  CAD  -179.98  30.0  2
 G6H  Var_03    CAU   NAT  CAS  CAN  -178.94  30.0  2
 G6H  Var_04    CAV   CAU  NAT  CAS     1.09  30.0  2
 G6H  Var_05    CAC   CAB  OBP  CBQ    -0.29  30.0  2
 G6H  Var_06    CAF   CAA  OBO  CBR   -90.51  30.0  2
 G6H  Var_07    CAE   CAF  OBS  CBT     0.20  30.0  2
 G6H  Var_08    CBJ   CBE  CBC  NBB  -152.38  30.0  2
 G6H  Var_09    FBL   CBK  CBI  CBJ   101.33  30.0  2
 G6H  Var_10    HBA   CBA  CAZ  CAU    61.50  30.0  2
 G6H  Var_11    HBQ   CBQ  OBP  CAB   -60.74  30.0  3
 G6H  Var_12    HBR   CBR  OBO  CAA   -63.08  30.0  3
 G6H  Var_13    HBT   CBT  OBS  CAF   179.66  30.0  3

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
 G6H  plan-1  OBP   0.020
 G6H  plan-1  CAB   0.020
 G6H  plan-1  CAC   0.020
 G6H  plan-1  CAA   0.020
 G6H  plan-1  OBO   0.020
 G6H  plan-1  CAF   0.020
 G6H  plan-1  OBS   0.020
 G6H  plan-1  CAE   0.020
 G6H  plan-1  CAD   0.020
 G6H  plan-1  NAG   0.020
 G6H  plan-1  HAC   0.020
 G6H  plan-1  HAE   0.020
 G6H  plan-2  NAG   0.020
 G6H  plan-2  CAH   0.020
 G6H  plan-2  NAI   0.020
 G6H  plan-2  NAM   0.020
 G6H  plan-2  CAL   0.020
 G6H  plan-2  NAK   0.020
 G6H  plan-2  CAJ   0.020
 G6H  plan-2  CAN   0.020
 G6H  plan-2  HAL   0.020
 G6H  plan-3  CAJ   0.020
 G6H  plan-3  CAN   0.020
 G6H  plan-3  CAO   0.020
 G6H  plan-3  CAP   0.020
 G6H  plan-3  CAQ   0.020
 G6H  plan-3  NAR   0.020
 G6H  plan-3  CAS   0.020
 G6H  plan-3  NAT   0.020
 G6H  plan-3  HAO   0.020
 G6H  plan-3  HAP   0.020
 G6H  plan-3  HAQ   0.020
 G6H  plan-4  NAT   0.020
 G6H  plan-4  CAU   0.020
 G6H  plan-4  CAV   0.020
 G6H  plan-4  CAZ   0.020
 G6H  plan-4  CBA   0.020
 G6H  plan-4  CAY   0.020
 G6H  plan-4  CAX   0.020
 G6H  plan-4  CAW   0.020
 G6H  plan-4  NBB   0.020
 G6H  plan-4  HAV   0.020
 G6H  plan-4  HAY   0.020
 G6H  plan-4  HAX   0.020
 G6H  plan-5  CBC   0.020
 G6H  plan-5  CBE   0.020
 G6H  plan-5  CBJ   0.020
 G6H  plan-5  CBF   0.020
 G6H  plan-5  CBG   0.020
 G6H  plan-5  CBH   0.020
 G6H  plan-5  CBI   0.020
 G6H  plan-5  CBK   0.020
 G6H  plan-5  HBJ   0.020
 G6H  plan-5  HBF   0.020
 G6H  plan-5  HBG   0.020
 G6H  plan-5  HBH   0.020
 G6H  plan-6  CAW   0.020
 G6H  plan-6  NBB   0.020
 G6H  plan-6  CBC   0.020
 G6H  plan-6  OBD   0.020
 G6H  plan-6  CBE   0.020
 G6H  plan-6  HNBB  0.020

