# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 10:28:14 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
#
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
 X6D  X6D  6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine  ligand  67  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X6D
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
 X6D  CAN   C   CH2   0  -0.302  -7.9873   1.5427  -0.4584
 X6D  CAL   C   CH2   0  -0.188  -8.5268   0.3332   0.2811
 X6D  OAY   O   O2    0  -0.486  -8.4359   0.4948   1.6794
 X6D  CAM   C   CH2   0  -0.185  -7.1026   0.7364   2.0714
 X6D  CAO   C   CH2   0  -0.301  -6.5250   1.9518   1.3722
 X6D  NBI   N   NT    0  -0.422  -6.6118   1.7831  -0.0664
 X6D  CAT   C   CH2   0  -0.315  -6.0157   2.8836  -0.7884
 X6D  CBB   C   CR6   0   0.079  -4.5132   2.8971  -0.6813
 X6D  CAG   C   CR16  0  -0.263  -3.7867   1.7071  -0.7102
 X6D  CAI   C   CR16  0  -0.275  -2.4067   1.7185  -0.6500
 X6D  CAH   C   CR16  0  -0.294  -3.8166   4.0963  -0.5879
 X6D  CAJ   C   CR16  0  -0.283  -2.4310   4.1163  -0.5325
 X6D  CBD   C   CR6   0   0.001  -1.7084   2.9256  -0.5615
 X6D  CBE   C   CR5   0   0.515  -0.2513   2.8934  -0.4866
 X6D  NAX   N   NR15  0  -0.729   0.5304   4.0091  -0.4204
 X6D  NAW   N   N     0  -0.469   0.4549   1.7924  -0.4666
 X6D  CBH   C   CR56  0   0.045   1.7593   2.1906  -0.3726
 X6D  CBG   C   CR56  0   0.456   1.8264   3.5929  -0.3458
 X6D  NAV   N   N     0  -0.426   2.9096   4.3432  -0.2970
 X6D  CAK   C   CR16  0  -0.093   4.0390   3.6523  -0.2411
 X6D  CBC   C   CR6   0  -0.274   4.1018   2.2566  -0.2405
 X6D  BR    BR  BR    0  -0.032   5.8007   1.4743   0.0118
 X6D  CBF   C   CR6   0   0.413   2.9528   1.4516  -0.3258
 X6D  NBK   N   NT    0  -0.499   3.0157   0.0732  -0.3354
 X6D  CAR   C   CH2   0  -0.321   3.5813  -0.5775  -1.5159
 X6D  CAP   C   CH2   0  -0.329   4.0392  -1.9826  -1.1477
 X6D  CAS   C   CH2   0  -0.306   1.9104  -0.6874   0.2340
 X6D  CAQ   C   CH2   0  -0.322   2.4059  -2.0892   0.5732
 X6D  NBJ   N   NT    0  -0.408   2.9885  -2.7951  -0.5569
 X6D  CAU   C   CH2   0  -0.342   2.0160  -3.2645  -1.5281
 X6D  CBA   C   CR6   0   0.106   1.1224  -4.3334  -0.9575
 X6D  CAE   C   CR16  0  -0.318  -0.2585  -4.2538  -1.0866
 X6D  CAC   C   CR16  0  -0.196  -1.0891  -5.2478  -0.5843
 X6D  CAZ   C   CR6   0  -0.056  -0.5204  -6.3318   0.0614
 X6D  CL    CL  CL    0  -0.135  -1.5428  -7.5806   0.6993
 X6D  CAD   C   CR16  0  -0.200   0.8557  -6.4353   0.2105
 X6D  CAF   C   CR16  0  -0.287   1.6664  -5.4341  -0.2988
 X6D  HAN1  H   HCH2  0   0.243  -8.0298   1.3459  -1.5326
 X6D  HAN2  H   HCH2  0   0.198  -8.6342   2.4151  -0.2629
 X6D  HAL1  H   HCH2  0   0.237  -9.5792   0.1815   0.0367
 X6D  HAL2  H   HCH2  0   0.200  -7.9720  -0.5602  -0.0382
 X6D  HAM1  H   HCH2  0   0.236  -7.1022   0.8903   3.1515
 X6D  HAM2  H   HCH2  0   0.200  -6.4727  -0.1381   1.8539
 X6D  HAO1  H   HCH2  0   0.201  -7.0567   2.8603   1.7040
 X6D  HAO2  H   HCH2  0   0.244  -5.4801   2.0627   1.6719
 X6D  HAT1  H   HCH2  0   0.259  -6.2852   2.7769  -1.8447
 X6D  HAT2  H   HCH2  0   0.218  -6.4150   3.8607  -0.4691
 X6D  HAG   H   HCR6  0   0.252  -4.3160   0.7647  -0.7692
 X6D  HAH   H   HCR6  0   0.257  -4.3619   5.0318  -0.5504
 X6D  HAI   H   HCR6  0   0.258  -1.8558   0.7873  -0.6698
 X6D  HAJ   H   HCR6  0   0.246  -1.9331   5.0745  -0.4542
 X6D  HAX   H   HNR5  0   0.427   0.2320   4.9722  -0.4284
 X6D  HAK   H   HCR6  0   0.276   4.9535   4.2304  -0.1764
 X6D  HAR1  H   HCH2  0   0.236   2.8322  -0.6123  -2.3198
 X6D  HAR2  H   HCH2  0   0.258   4.4245  -0.0082  -1.9019
 X6D  HAS1  H   HCH2  0   0.254   1.5732  -0.2010   1.1491
 X6D  HAS2  H   HCH2  0   0.225   1.0484  -0.7302  -0.4413
 X6D  HAP1  H   HCH2  0   0.244   4.4306  -2.4858  -2.0343
 X6D  HAP2  H   HCH2  0   0.240   4.8593  -1.9032  -0.4270
 X6D  HAQ1  H   HCH2  0   0.237   3.1681  -2.0125   1.3543
 X6D  HAQ2  H   HCH2  0   0.248   1.5821  -2.6746   0.9854
 X6D  HAU1  H   HCH2  0   0.221   1.3882  -2.4699  -1.9574
 X6D  HAU2  H   HCH2  0   0.257   2.5759  -3.6846  -2.3690
 X6D  HAE   H   HCR6  0   0.260  -0.7033  -3.4000  -1.5836
 X6D  HAF   H   HCR6  0   0.256   2.7394  -5.5080  -0.1763
 X6D  HAC   H   HCR6  0   0.278  -2.1625  -5.1691  -0.6915
 X6D  HAD   H   HCR6  0   0.277   1.2908  -7.2865   0.7166

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
 X6D  CAN  CAL   single    1.517  0.020  1.517
 X6D  CAN  NBI   single    1.450  0.020  1.450
 X6D  CAL  OAY   single    1.411  0.020  1.411
 X6D  OAY  CAM   single    1.411  0.020  1.411
 X6D  CAM  CAO   single    1.516  0.020  1.516
 X6D  CAO  NBI   single    1.451  0.020  1.451
 X6D  NBI  CAT   single    1.445  0.020  1.445
 X6D  CAT  CBB   single    1.506  0.020  1.506
 X6D  CBB  CAG   aromatic  1.394  0.020  1.394
 X6D  CBB  CAH   aromatic  1.390  0.020  1.390
 X6D  CAG  CAI   aromatic  1.381  0.020  1.381
 X6D  CAI  CBD   aromatic  1.397  0.020  1.397
 X6D  CAH  CAJ   aromatic  1.387  0.020  1.387
 X6D  CAJ  CBD   aromatic  1.393  0.020  1.393
 X6D  CBD  CBE   single    1.459  0.020  1.459
 X6D  CBE  NAX   aromatic  1.364  0.020  1.364
 X6D  CBE  NAW   aromatic  1.308  0.020  1.308
 X6D  NAX  CBG   aromatic  1.363  0.020  1.363
 X6D  NAW  CBH   aromatic  1.367  0.020  1.367
 X6D  CBH  CBG   aromatic  1.404  0.020  1.404
 X6D  CBH  CBF   aromatic  1.405  0.020  1.405
 X6D  CBG  NAV   aromatic  1.319  0.020  1.319
 X6D  NAV  CAK   aromatic  1.325  0.020  1.325
 X6D  CAK  CBC   aromatic  1.397  0.020  1.397
 X6D  CBC  BR    single    1.887  0.020  1.887
 X6D  CBC  CBF   aromatic  1.406  0.020  1.406
 X6D  CBF  NBK   single    1.380  0.020  1.380
 X6D  NBK  CAR   single    1.462  0.020  1.462
 X6D  NBK  CAS   single    1.458  0.020  1.458
 X6D  CAR  CAP   single    1.523  0.020  1.523
 X6D  CAP  NBJ   single    1.454  0.020  1.454
 X6D  CAS  CAQ   single    1.525  0.020  1.525
 X6D  CAQ  NBJ   single    1.454  0.020  1.454
 X6D  NBJ  CAU   single    1.452  0.020  1.452
 X6D  CAU  CBA   single    1.505  0.020  1.505
 X6D  CBA  CAE   aromatic  1.389  0.020  1.389
 X6D  CBA  CAF   aromatic  1.393  0.020  1.393
 X6D  CAE  CAC   aromatic  1.389  0.020  1.389
 X6D  CAC  CAZ   aromatic  1.384  0.020  1.384
 X6D  CAZ  CL    single    1.735  0.020  1.735
 X6D  CAZ  CAD   aromatic  1.388  0.020  1.388
 X6D  CAD  CAF   aromatic  1.385  0.020  1.385
 X6D  CAN  HAN1  single    0.970  0.020  1.090
 X6D  CAN  HAN2  single    0.970  0.020  1.090
 X6D  CAL  HAL1  single    0.970  0.020  1.090
 X6D  CAL  HAL2  single    0.970  0.020  1.090
 X6D  CAM  HAM1  single    0.970  0.020  1.090
 X6D  CAM  HAM2  single    0.970  0.020  1.090
 X6D  CAO  HAO1  single    0.970  0.020  1.090
 X6D  CAO  HAO2  single    0.970  0.020  1.090
 X6D  CAT  HAT1  single    0.970  0.020  1.090
 X6D  CAT  HAT2  single    0.970  0.020  1.090
 X6D  CAG  HAG   single    0.930  0.020  1.080
 X6D  CAH  HAH   single    0.930  0.020  1.080
 X6D  CAI  HAI   single    0.930  0.020  1.080
 X6D  CAJ  HAJ   single    0.930  0.020  1.080
 X6D  NAX  HAX   single    0.860  0.020  1.020
 X6D  CAK  HAK   single    0.930  0.020  1.080
 X6D  CAR  HAR1  single    0.970  0.020  1.090
 X6D  CAR  HAR2  single    0.970  0.020  1.090
 X6D  CAS  HAS1  single    0.970  0.020  1.090
 X6D  CAS  HAS2  single    0.970  0.020  1.090
 X6D  CAP  HAP1  single    0.970  0.020  1.090
 X6D  CAP  HAP2  single    0.970  0.020  1.090
 X6D  CAQ  HAQ1  single    0.970  0.020  1.090
 X6D  CAQ  HAQ2  single    0.970  0.020  1.090
 X6D  CAU  HAU1  single    0.970  0.020  1.090
 X6D  CAU  HAU2  single    0.970  0.020  1.090
 X6D  CAE  HAE   single    0.930  0.020  1.080
 X6D  CAF  HAF   single    0.930  0.020  1.080
 X6D  CAC  HAC   single    0.930  0.020  1.080
 X6D  CAD  HAD   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
 X6D  HAN2  CAN  HAN1  107.08  3.000
 X6D  HAN2  CAN  NBI   112.15  3.000
 X6D  HAN1  CAN  NBI   109.42  3.000
 X6D  HAN2  CAN  CAL   109.60  3.000
 X6D  HAN1  CAN  CAL   108.77  3.000
 X6D  NBI   CAN  CAL   109.74  3.000
 X6D  HAL2  CAL  HAL1  107.99  3.000
 X6D  HAL2  CAL  OAY   110.40  3.000
 X6D  HAL1  CAL  OAY   107.46  3.000
 X6D  HAL2  CAL  CAN   109.09  3.000
 X6D  HAL1  CAL  CAN   110.17  3.000
 X6D  OAY   CAL  CAN   111.66  3.000
 X6D  CAM   OAY  CAL   110.85  3.000
 X6D  HAM2  CAM  HAM1  107.93  3.000
 X6D  HAM2  CAM  CAO   109.15  3.000
 X6D  HAM1  CAM  CAO   110.08  3.000
 X6D  HAM2  CAM  OAY   110.50  3.000
 X6D  HAM1  CAM  OAY   107.43  3.000
 X6D  CAO   CAM  OAY   111.66  3.000
 X6D  HAO2  CAO  HAO1  107.13  3.000
 X6D  HAO2  CAO  NBI   109.93  3.000
 X6D  HAO1  CAO  NBI   111.41  3.000
 X6D  HAO2  CAO  CAM   108.61  3.000
 X6D  HAO1  CAO  CAM   109.73  3.000
 X6D  NBI   CAO  CAM   109.95  3.000
 X6D  CAT   NBI  CAO   112.47  3.000
 X6D  CAT   NBI  CAN   112.48  3.000
 X6D  CAO   NBI  CAN   110.12  3.000
 X6D  HAT2  CAT  HAT1  106.05  3.000
 X6D  HAT2  CAT  CBB   109.43  3.000
 X6D  HAT1  CAT  CBB   108.35  3.000
 X6D  HAT2  CAT  NBI   112.38  3.000
 X6D  HAT1  CAT  NBI   107.83  3.000
 X6D  CBB   CAT  NBI   112.50  3.000
 X6D  CAH   CBB  CAG   118.46  3.000
 X6D  CAH   CBB  CAT   120.82  3.000
 X6D  CAG   CBB  CAT   120.70  3.000
 X6D  HAG   CAG  CAI   119.87  3.000
 X6D  HAG   CAG  CBB   119.29  3.000
 X6D  CAI   CAG  CBB   120.83  3.000
 X6D  HAI   CAI  CBD   119.35  3.000
 X6D  HAI   CAI  CAG   120.05  3.000
 X6D  CBD   CAI  CAG   120.60  3.000
 X6D  HAH   CAH  CAJ   119.28  3.000
 X6D  HAH   CAH  CBB   119.67  3.000
 X6D  CAJ   CAH  CBB   121.05  3.000
 X6D  HAJ   CAJ  CBD   121.29  3.000
 X6D  HAJ   CAJ  CAH   118.37  3.000
 X6D  CBD   CAJ  CAH   120.34  3.000
 X6D  CBE   CBD  CAJ   122.39  3.000
 X6D  CBE   CBD  CAI   118.89  3.000
 X6D  CAJ   CBD  CAI   118.71  3.000
 X6D  NAW   CBE  NAX   112.23  3.000
 X6D  NAW   CBE  CBD   123.94  3.000
 X6D  NAX   CBE  CBD   123.83  3.000
 X6D  HAX   NAX  CBG   124.99  3.000
 X6D  HAX   NAX  CBE   127.69  3.000
 X6D  CBG   NAX  CBE   107.32  3.000
 X6D  CBH   NAW  CBE   105.72  3.000
 X6D  CBF   CBH  CBG   118.96  3.000
 X6D  CBF   CBH  NAW   131.28  3.000
 X6D  CBG   CBH  NAW   109.75  3.000
 X6D  NAV   CBG  CBH   127.46  3.000
 X6D  NAV   CBG  NAX   127.53  3.000
 X6D  CBH   CBG  NAX   104.98  3.000
 X6D  CAK   NAV  CBG   113.89  3.000
 X6D  HAK   CAK  CBC   119.66  3.000
 X6D  HAK   CAK  NAV   116.33  3.000
 X6D  CBC   CAK  NAV   124.01  3.000
 X6D  CBF   CBC  BR    120.44  3.000
 X6D  CBF   CBC  CAK   122.37  3.000
 X6D  BR    CBC  CAK   117.04  3.000
 X6D  NBK   CBF  CBC   122.37  3.000
 X6D  NBK   CBF  CBH   124.34  3.000
 X6D  CBC   CBF  CBH   113.29  3.000
 X6D  CAS   NBK  CAR   112.12  3.000
 X6D  CAS   NBK  CBF   118.95  3.000
 X6D  CAR   NBK  CBF   117.90  3.000
 X6D  HAR2  CAR  HAR1  106.57  3.000
 X6D  HAR2  CAR  CAP   109.60  3.000
 X6D  HAR1  CAR  CAP   110.64  3.000
 X6D  HAR2  CAR  NBK   110.69  3.000
 X6D  HAR1  CAR  NBK   109.93  3.000
 X6D  CAP   CAR  NBK   109.37  3.000
 X6D  HAP2  CAP  HAP1  107.42  3.000
 X6D  HAP2  CAP  NBJ   108.33  3.000
 X6D  HAP1  CAP  NBJ   109.36  3.000
 X6D  HAP2  CAP  CAR   108.52  3.000
 X6D  HAP1  CAP  CAR   109.67  3.000
 X6D  NBJ   CAP  CAR   113.37  3.000
 X6D  HAS2  CAS  HAS1  106.94  3.000
 X6D  HAS2  CAS  CAQ   110.90  3.000
 X6D  HAS1  CAS  CAQ   108.91  3.000
 X6D  HAS2  CAS  NBK   112.09  3.000
 X6D  HAS1  CAS  NBK   109.25  3.000
 X6D  CAQ   CAS  NBK   108.68  3.000
 X6D  HAQ2  CAQ  HAQ1  107.08  3.000
 X6D  HAQ2  CAQ  NBJ   109.61  3.000
 X6D  HAQ1  CAQ  NBJ   108.04  3.000
 X6D  HAQ2  CAQ  CAS   109.38  3.000
 X6D  HAQ1  CAQ  CAS   108.71  3.000
 X6D  NBJ   CAQ  CAS   113.80  3.000
 X6D  CAU   NBJ  CAQ   114.09  3.000
 X6D  CAU   NBJ  CAP   113.13  3.000
 X6D  CAQ   NBJ  CAP   109.52  3.000
 X6D  HAU2  CAU  HAU1  105.64  3.000
 X6D  HAU2  CAU  CBA   108.81  3.000
 X6D  HAU1  CAU  CBA   108.79  3.000
 X6D  HAU2  CAU  NBJ   107.18  3.000
 X6D  HAU1  CAU  NBJ   114.19  3.000
 X6D  CBA   CAU  NBJ   111.93  3.000
 X6D  CAF   CBA  CAE   118.50  3.000
 X6D  CAF   CBA  CAU   120.55  3.000
 X6D  CAE   CBA  CAU   120.94  3.000
 X6D  HAE   CAE  CAC   118.96  3.000
 X6D  HAE   CAE  CBA   119.72  3.000
 X6D  CAC   CAE  CBA   121.31  3.000
 X6D  HAC   CAC  CAZ   120.73  3.000
 X6D  HAC   CAC  CAE   120.36  3.000
 X6D  CAZ   CAC  CAE   118.91  3.000
 X6D  CAD   CAZ  CL    119.40  3.000
 X6D  CAD   CAZ  CAC   121.06  3.000
 X6D  CL    CAZ  CAC   119.54  3.000
 X6D  HAD   CAD  CAF   120.36  3.000
 X6D  HAD   CAD  CAZ   120.51  3.000
 X6D  CAF   CAD  CAZ   119.13  3.000
 X6D  HAF   CAF  CAD   119.28  3.000
 X6D  HAF   CAF  CBA   119.63  3.000
 X6D  CAD   CAF  CBA   121.09  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
 X6D  CONST_01  CBD   CAI  CAG  CBB     0.00   0.0  0
 X6D  CONST_02  CBD   CAJ  CAH  CBB     0.00   0.0  0
 X6D  CONST_03  CAJ   CAH  CBB  CAG     0.00   0.0  0
 X6D  CONST_04  CAJ   CBD  CAI  CAG     0.00   0.0  0
 X6D  CONST_05  CBE   CBD  CAI  CAG   180.00   0.0  0
 X6D  CONST_06  CAH   CBB  CAG  CAI     0.00   0.0  0
 X6D  CONST_07  CAH   CAJ  CBD  CAI     0.00   0.0  0
 X6D  CONST_08  NAX   CBE  CBD  CAI   180.00   0.0  0
 X6D  CONST_09  NAW   CBE  CBD  CAI     0.00   0.0  0
 X6D  CONST_10  CBE   CBD  CAJ  CAH   180.00   0.0  0
 X6D  CONST_11  NAX   CBE  CBD  CAJ     0.00   0.0  0
 X6D  CONST_12  NAW   CBE  CBD  CAJ   180.00   0.0  0
 X6D  CONST_13  CBG   NAX  CBE  CBD   180.00   0.0  0
 X6D  CONST_14  CBH   NAW  CBE  CBD   180.00   0.0  0
 X6D  CONST_15  CBH   CBG  NAX  CBE     0.00   0.0  0
 X6D  CONST_16  NAV   CBG  NAX  CBE   180.00   0.0  0
 X6D  CONST_17  CBG   CBH  NAW  CBE     0.00   0.0  0
 X6D  CONST_18  CBF   CBH  NAW  CBE   180.00   0.0  0
 X6D  CONST_19  CBH   NAW  CBE  NAX     0.00   0.0  0
 X6D  CONST_20  NAW   CBH  CBG  NAX     0.00   0.0  0
 X6D  CONST_21  CBF   CBH  CBG  NAX   180.00   0.0  0
 X6D  CONST_22  CAK   NAV  CBG  NAX   180.00   0.0  0
 X6D  CONST_23  CBG   NAX  CBE  NAW     0.00   0.0  0
 X6D  CONST_24  NAV   CBG  CBH  NAW   180.00   0.0  0
 X6D  CONST_25  CBC   CBF  CBH  NAW   180.00   0.0  0
 X6D  CONST_26  CAK   NAV  CBG  CBH     0.00   0.0  0
 X6D  CONST_27  CAK   CBC  CBF  CBH     0.00   0.0  0
 X6D  CONST_28  CBC   CBF  CBH  CBG     0.00   0.0  0
 X6D  CONST_29  CBC   CAK  NAV  CBG     0.00   0.0  0
 X6D  CONST_30  CBF   CBH  CBG  NAV     0.00   0.0  0
 X6D  CONST_31  CBF   CBC  CAK  NAV     0.00   0.0  0
 X6D  CONST_32  CAZ   CAC  CAE  CBA     0.00   0.0  0
 X6D  CONST_33  CAZ   CAD  CAF  CBA     0.00   0.0  0
 X6D  CONST_34  CAD   CAF  CBA  CAE     0.00   0.0  0
 X6D  CONST_35  CAD   CAZ  CAC  CAE     0.00   0.0  0
 X6D  CONST_36  CAF   CBA  CAE  CAC     0.00   0.0  0
 X6D  CONST_37  CAF   CAD  CAZ  CAC     0.00   0.0  0
 X6D  CONST_38  NBK   CBF  CBH  NAW     0.00   0.0  0
 X6D  CONST_39  NBK   CBF  CBH  CBG   180.00   0.0  0
 X6D  CONST_40  NBK   CBF  CBC  CAK   180.00   0.0  0
 X6D  CONST_41  CAI   CAG  CBB  CAT   180.00   0.0  0
 X6D  CONST_42  CAJ   CAH  CBB  CAT   180.00   0.0  0
 X6D  CONST_43  BR    CBC  CBF  CBH   180.00   0.0  0
 X6D  CONST_44  BR    CBC  CAK  NAV   180.00   0.0  0
 X6D  CONST_45  NBK   CBF  CBC  BR      0.00   0.0  0
 X6D  CONST_46  CAC   CAE  CBA  CAU   180.00   0.0  0
 X6D  CONST_47  CAD   CAF  CBA  CAU   180.00   0.0  0
 X6D  CONST_48  CL    CAZ  CAC  CAE   180.00   0.0  0
 X6D  CONST_49  CAF   CAD  CAZ  CL    180.00   0.0  0
 X6D  CONST_50  HAI   CAI  CAG  CBB   180.00   0.0  0
 X6D  CONST_51  HAJ   CAJ  CAH  CBB   180.00   0.0  0
 X6D  CONST_52  HAH   CAH  CBB  CAG   180.00   0.0  0
 X6D  CONST_53  HAG   CAG  CBB  CAH   180.00   0.0  0
 X6D  CONST_54  HAX   NAX  CBE  CBD     0.00   0.0  0
 X6D  CONST_55  HAK   CAK  NAV  CBG   180.00   0.0  0
 X6D  CONST_56  HAC   CAC  CAE  CBA   180.00   0.0  0
 X6D  CONST_57  HAD   CAD  CAF  CBA   180.00   0.0  0
 X6D  CONST_58  HAF   CAF  CBA  CAE   180.00   0.0  0
 X6D  CONST_59  HAE   CAE  CAC  CAZ   180.00   0.0  0
 X6D  Var_01    CAM   CAO  NBI  CAN    56.53  30.0  1
 X6D  Var_02    CAO   NBI  CAN  CAL   -56.68  30.0  1
 X6D  Var_03    CAO   CAM  OAY  CAL    57.06  30.0  1
 X6D  Var_04    NBI   CAN  CAL  OAY    57.29  30.0  1
 X6D  Var_05    NBI   CAO  CAM  OAY   -56.84  30.0  1
 X6D  Var_06    CAR   NBK  CBF  CBH   111.89  30.0  2
 X6D  Var_07    CAP   CAR  NBK  CBF   159.00  30.0  1
 X6D  Var_08    CAQ   CAS  NBK  CBF  -159.50  30.0  1
 X6D  Var_09    NBJ   CAP  CAR  NBK    55.49  30.0  1
 X6D  Var_10    NBJ   CAQ  CAS  NBK   -56.11  30.0  1
 X6D  Var_11    CAQ   NBJ  CAP  CAR   -53.65  30.0  1
 X6D  Var_12    CAS   CAQ  NBJ  CAP    54.22  30.0  1
 X6D  Var_13    CBB   CAT  NBI  CAN  -163.93  30.0  3
 X6D  Var_14    CAG   CBB  CAT  NBI    38.69  30.0  2
 X6D  Var_15    CBA   CAU  NBJ  CAP   167.60  30.0  3
 X6D  Var_16    CAE   CBA  CAU  NBJ   130.55  30.0  2
 X6D  Var_17    HAL1  CAL  OAY  CAM  -178.26  30.0  1

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
 X6D  plan-1  CAT  0.020
 X6D  plan-1  CBB  0.020
 X6D  plan-1  CAG  0.020
 X6D  plan-1  CAI  0.020
 X6D  plan-1  CAH  0.020
 X6D  plan-1  CAJ  0.020
 X6D  plan-1  CBD  0.020
 X6D  plan-1  CBE  0.020
 X6D  plan-1  HAG  0.020
 X6D  plan-1  HAH  0.020
 X6D  plan-1  HAI  0.020
 X6D  plan-1  HAJ  0.020
 X6D  plan-2  CAU  0.020
 X6D  plan-2  CBA  0.020
 X6D  plan-2  CAE  0.020
 X6D  plan-2  CAC  0.020
 X6D  plan-2  CAZ  0.020
 X6D  plan-2  CL   0.020
 X6D  plan-2  CAD  0.020
 X6D  plan-2  CAF  0.020
 X6D  plan-2  HAE  0.020
 X6D  plan-2  HAF  0.020
 X6D  plan-2  HAC  0.020
 X6D  plan-2  HAD  0.020
 X6D  plan-3  CBD  0.020
 X6D  plan-3  CBE  0.020
 X6D  plan-3  NAX  0.020
 X6D  plan-3  NAW  0.020
 X6D  plan-3  CBH  0.020
 X6D  plan-3  CBG  0.020
 X6D  plan-3  NAV  0.020
 X6D  plan-3  CAK  0.020
 X6D  plan-3  CBC  0.020
 X6D  plan-3  BR   0.020
 X6D  plan-3  CBF  0.020
 X6D  plan-3  NBK  0.020
 X6D  plan-3  HAX  0.020
 X6D  plan-3  HAK  0.020

