# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:49:31 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
#
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
 N8T  N8T  N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine  ligand  79  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N8T
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
 N8T  CBD   C  CH2   0  -0.507    8.9893   2.7963   0.0734
 N8T  CBE   C  CH2   0  -0.447    8.0686   3.6691  -0.7642
 N8T  CAQ   C  CH2   0  -0.441    6.6232   3.3384  -0.4345
 N8T  CAP   C  CH2   0  -0.495    6.2996   1.8941  -0.7927
 N8T  CAO   C  CR6   0  -0.016    7.3510   0.9008  -0.3569
 N8T  CBC   C  CR6   0   0.174    8.6585   1.3289  -0.0093
 N8T  NBB   N  N     0  -0.480    9.6481   0.5074   0.2513
 N8T  CBA   C  CR66  0   0.159    9.4278  -0.8217   0.1965
 N8T  CAZ   C  CR16  0  -0.296   10.5061  -1.6930   0.4806
 N8T  CAY   C  CR16  0  -0.266   10.3324  -3.0495   0.4595
 N8T  CAK   C  CR16  0  -0.256    9.0697  -3.5973   0.1572
 N8T  CAL   C  CR16  0  -0.343    8.0113  -2.7767  -0.1269
 N8T  CAM   C  CR66  0   0.061    8.1632  -1.3701  -0.1248
 N8T  CAN   C  CR6   0   0.336    7.1038  -0.4607  -0.4153
 N8T  NAA   N  NH1   0  -0.673    5.8452  -0.9232  -0.7928
 N8T  CAB   C  CH2   0  -0.307    4.7470  -0.8165   0.1689
 N8T  CAC   C  CH2   0  -0.434    3.4042  -0.6994  -0.5317
 N8T  CAD   C  CH2   0  -0.422    2.2402  -0.6430   0.4487
 N8T  CAE   C  CH2   0  -0.413    0.8899  -0.4835  -0.2386
 N8T  CAF   C  CH2   0  -0.414   -0.2755  -0.4414   0.7416
 N8T  CAG   C  CH2   0  -0.412   -1.6259  -0.2604   0.0594
 N8T  CAH   C  CH2   0  -0.424   -2.7814  -0.2250   1.0535
 N8T  CAI   C  CH2   0  -0.541   -4.1199  -0.0311   0.3588
 N8T  SAJ   S  S2    0  -0.009   -5.4421   0.0087   1.6173
 N8T  CAU   C  CR6   0  -0.119   -6.8663   0.2454   0.5808
 N8T  CAV   C  CR6   0   0.074   -7.4837  -0.8328  -0.0158
 N8T  CAW   C  CH2   0  -0.508   -6.9580  -2.2372   0.1354
 N8T  CAX   C  CH2   0  -0.444   -7.9453  -3.3170  -0.2840
 N8T  CBL   C  CH2   0  -0.449   -8.5598  -2.9734  -1.6303
 N8T  CBK   C  CH2   0  -0.505   -9.3744  -1.6970  -1.5001
 N8T  CBJ   C  CR6   0   0.186   -8.6304  -0.5729  -0.8269
 N8T  NBI   N  N     0  -0.463   -9.1143   0.6263  -1.0154
 N8T  CBH   C  CR66  0   0.172   -8.5219   1.6892  -0.4325
 N8T  CAT   C  CR66  0   0.129   -7.3753   1.5589   0.3881
 N8T  CAS   C  CR16  0  -0.323   -6.8051   2.7260   0.9472
 N8T  CAR   C  CR16  0  -0.249   -7.3554   3.9558   0.7047
 N8T  CBF   C  CR16  0  -0.264   -8.5017   4.0815  -0.1062
 N8T  CBG   C  CR16  0  -0.294   -9.0725   2.9711  -0.6638
 N8T  HBD1  H  HCH2  0   0.250   10.0349   2.9328  -0.2069
 N8T  HBD2  H  HCH2  0   0.248    8.9143   3.1029   1.1232
 N8T  HBE1  H  HCH2  0   0.224    8.2546   3.5005  -1.8297
 N8T  HBE2  H  HCH2  0   0.239    8.2812   4.7221  -0.5710
 N8T  HAQ1  H  HCH2  0   0.238    5.9372   4.0007  -0.9656
 N8T  HAQ2  H  HCH2  0   0.223    6.4516   3.5027   0.6337
 N8T  HAP1  H  HCH2  0   0.243    6.1920   1.8033  -1.8797
 N8T  HAP2  H  HCH2  0   0.253    5.3207   1.6419  -0.3875
 N8T  HAZ   H  HCR6  0   0.254   11.4676  -1.2562   0.7196
 N8T  HAY   H  HCR6  0   0.259   11.1629  -3.7071   0.6812
 N8T  HAK   H  HCR6  0   0.259    8.9357  -4.6709   0.1560
 N8T  HAL   H  HCR6  0   0.246    7.0513  -3.2263  -0.3467
 N8T  HAA   H  HNH1  0   0.372    5.8789  -1.8575  -1.1734
 N8T  HAB1  H  HCH2  0   0.242    4.9109   0.0553   0.8041
 N8T  HAB2  H  HCH2  0   0.234    4.7431  -1.6812   0.8450
 N8T  HAC1  H  HCH2  0   0.221    3.2718  -1.5504  -1.2082
 N8T  HAC2  H  HCH2  0   0.220    3.4076   0.1961  -1.1609
 N8T  HAD1  H  HCH2  0   0.212    2.3899   0.1894   1.1453
 N8T  HAD2  H  HCH2  0   0.213    2.2335  -1.5522   1.0600
 N8T  HAE1  H  HCH2  0   0.210    0.7417  -1.3074  -0.9451
 N8T  HAE2  H  HCH2  0   0.210    0.8939   0.4335  -0.8382
 N8T  HAF1  H  HCH2  0   0.211   -0.2864  -1.3642   1.3320
 N8T  HAF2  H  HCH2  0   0.211   -0.1200   0.3744   1.4558
 N8T  HAG1  H  HCH2  0   0.217   -1.6191   0.6662  -0.5243
 N8T  HAG2  H  HCH2  0   0.217   -1.7851  -1.0733  -0.6567
 N8T  HAH1  H  HCH2  0   0.232   -2.7976  -1.1555   1.6287
 N8T  HAH2  H  HCH2  0   0.231   -2.6212   0.5852   1.7707
 N8T  HAI1  H  HCH2  0   0.270   -4.1388   0.9085  -0.1957
 N8T  HAI2  H  HCH2  0   0.267   -4.3115  -0.8462  -0.3406
 N8T  HAW1  H  HCH2  0   0.250   -6.0566  -2.3300  -0.4804
 N8T  HAW2  H  HCH2  0   0.259   -6.6290  -2.3944   1.1635
 N8T  HAX1  H  HCH2  0   0.242   -7.4278  -4.2771  -0.3205
 N8T  HAX2  H  HCH2  0   0.226   -8.7361  -3.4150   0.4666
 N8T  HBL1  H  HCH2  0   0.227   -7.7666  -2.8410  -2.3729
 N8T  HBL2  H  HCH2  0   0.242   -9.1978  -3.7817  -1.9911
 N8T  HBK1  H  HCH2  0   0.257   -9.7276  -1.3449  -2.4708
 N8T  HBK2  H  HCH2  0   0.254  -10.2727  -1.9074  -0.9087
 N8T  HAS   H  HCR6  0   0.259   -5.9267   2.6370   1.5719
 N8T  HAR   H  HCR6  0   0.261   -6.9078   4.8405   1.1381
 N8T  HBF   H  HCR6  0   0.262   -8.9266   5.0603  -0.2860
 N8T  HBG   H  HCR6  0   0.259   -9.9518   3.0452  -1.2909

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
 N8T  CBD  CBE   single    1.520  0.020  1.520
 N8T  CBD  CBC   single    1.506  0.020  1.506
 N8T  CBD  HBD1  single    0.970  0.020  1.090
 N8T  CBD  HBD2  single    0.970  0.020  1.090
 N8T  CBE  CAQ   single    1.519  0.020  1.519
 N8T  CBE  HBE1  single    0.970  0.020  1.090
 N8T  CBE  HBE2  single    0.970  0.020  1.090
 N8T  CAQ  CAP   single    1.523  0.020  1.523
 N8T  CAQ  HAQ1  single    0.970  0.020  1.090
 N8T  CAQ  HAQ2  single    0.970  0.020  1.090
 N8T  CAP  CAO   single    1.511  0.020  1.511
 N8T  CAP  HAP1  single    0.970  0.020  1.090
 N8T  CAP  HAP2  single    0.970  0.020  1.090
 N8T  CAO  CBC   aromatic  1.419  0.020  1.419
 N8T  CAO  CAN   aromatic  1.385  0.020  1.385
 N8T  CBC  NBB   aromatic  1.312  0.020  1.312
 N8T  NBB  CBA   aromatic  1.348  0.020  1.348
 N8T  CBA  CAZ   aromatic  1.415  0.020  1.415
 N8T  CBA  CAM   aromatic  1.415  0.020  1.415
 N8T  CAZ  CAY   aromatic  1.368  0.020  1.368
 N8T  CAZ  HAZ   single    0.930  0.020  1.080
 N8T  CAY  CAK   aromatic  1.409  0.020  1.409
 N8T  CAY  HAY   single    0.930  0.020  1.080
 N8T  CAK  CAL   aromatic  1.369  0.020  1.369
 N8T  CAK  HAK   single    0.930  0.020  1.080
 N8T  CAL  CAM   aromatic  1.415  0.020  1.415
 N8T  CAL  HAL   single    0.930  0.020  1.080
 N8T  CAM  CAN   aromatic  1.426  0.020  1.426
 N8T  CAN  NAA   single    1.393  0.020  1.393
 N8T  NAA  CAB   single    1.464  0.020  1.464
 N8T  NAA  HAA   single    0.890  0.020  1.040
 N8T  CAB  CAC   single    1.519  0.020  1.519
 N8T  CAB  HAB1  single    0.970  0.020  1.090
 N8T  CAB  HAB2  single    0.970  0.020  1.090
 N8T  CAC  CAD   single    1.523  0.020  1.523
 N8T  CAC  HAC1  single    0.970  0.020  1.090
 N8T  CAC  HAC2  single    0.970  0.020  1.090
 N8T  CAD  CAE   single    1.524  0.020  1.524
 N8T  CAD  HAD1  single    0.970  0.020  1.090
 N8T  CAD  HAD2  single    0.970  0.020  1.090
 N8T  CAE  CAF   single    1.523  0.020  1.523
 N8T  CAE  HAE1  single    0.970  0.020  1.090
 N8T  CAE  HAE2  single    0.970  0.020  1.090
 N8T  CAF  CAG   single    1.524  0.020  1.524
 N8T  CAF  HAF1  single    0.970  0.020  1.090
 N8T  CAF  HAF2  single    0.970  0.020  1.090
 N8T  CAG  CAH   single    1.525  0.020  1.525
 N8T  CAG  HAG1  single    0.970  0.020  1.090
 N8T  CAG  HAG2  single    0.970  0.020  1.090
 N8T  CAH  CAI   single    1.520  0.020  1.520
 N8T  CAH  HAH1  single    0.970  0.020  1.090
 N8T  CAH  HAH2  single    0.970  0.020  1.090
 N8T  CAI  SAJ   single    1.826  0.020  1.826
 N8T  CAI  HAI1  single    0.970  0.020  1.090
 N8T  CAI  HAI2  single    0.970  0.020  1.090
 N8T  SAJ  CAU   single    1.777  0.020  1.777
 N8T  CAU  CAV   aromatic  1.378  0.020  1.378
 N8T  CAU  CAT   aromatic  1.422  0.020  1.422
 N8T  CAV  CAW   single    1.507  0.020  1.507
 N8T  CAV  CBJ   aromatic  1.428  0.020  1.428
 N8T  CAW  CAX   single    1.522  0.020  1.522
 N8T  CAW  HAW1  single    0.970  0.020  1.090
 N8T  CAW  HAW2  single    0.970  0.020  1.090
 N8T  CAX  CBL   single    1.519  0.020  1.519
 N8T  CAX  HAX1  single    0.970  0.020  1.090
 N8T  CAX  HAX2  single    0.970  0.020  1.090
 N8T  CBL  CBK   single    1.520  0.020  1.520
 N8T  CBL  HBL1  single    0.970  0.020  1.090
 N8T  CBL  HBL2  single    0.970  0.020  1.090
 N8T  CBK  CBJ   single    1.507  0.020  1.507
 N8T  CBK  HBK1  single    0.970  0.020  1.090
 N8T  CBK  HBK2  single    0.970  0.020  1.090
 N8T  CBJ  NBI   aromatic  1.307  0.020  1.307
 N8T  NBI  CBH   aromatic  1.349  0.020  1.349
 N8T  CBH  CAT   aromatic  1.416  0.020  1.416
 N8T  CBH  CBG   aromatic  1.414  0.020  1.414
 N8T  CAT  CAS   aromatic  1.414  0.020  1.414
 N8T  CAS  CAR   aromatic  1.369  0.020  1.369
 N8T  CAS  HAS   single    0.930  0.020  1.080
 N8T  CAR  CBF   aromatic  1.410  0.020  1.410
 N8T  CAR  HAR   single    0.930  0.020  1.080
 N8T  CBF  CBG   aromatic  1.367  0.020  1.367
 N8T  CBF  HBF   single    0.930  0.020  1.080
 N8T  CBG  HBG   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
 N8T  HBD2  CBD  HBD1  106.05  3.000
 N8T  HBD2  CBD  CBC   108.06  3.000
 N8T  HBD1  CBD  CBC   108.55  3.000
 N8T  HBD2  CBD  CBE   109.00  3.000
 N8T  HBD1  CBD  CBE   111.53  3.000
 N8T  CBC   CBD  CBE   113.33  3.000
 N8T  HBE2  CBE  HBE1  106.73  3.000
 N8T  HBE2  CBE  CAQ   110.91  3.000
 N8T  HBE1  CBE  CAQ   109.84  3.000
 N8T  HBE2  CBE  CBD   109.78  3.000
 N8T  HBE1  CBE  CBD   110.18  3.000
 N8T  CAQ   CBE  CBD   109.37  3.000
 N8T  HAQ2  CAQ  HAQ1  106.57  3.000
 N8T  HAQ2  CAQ  CAP   109.80  3.000
 N8T  HAQ1  CAQ  CAP   109.12  3.000
 N8T  HAQ2  CAQ  CBE   109.17  3.000
 N8T  HAQ1  CAQ  CBE   111.12  3.000
 N8T  CAP   CAQ  CBE   110.96  3.000
 N8T  HAP2  CAP  HAP1  105.17  3.000
 N8T  HAP2  CAP  CAO   111.47  3.000
 N8T  HAP1  CAP  CAO   107.45  3.000
 N8T  HAP2  CAP  CAQ   108.86  3.000
 N8T  HAP1  CAP  CAQ   109.43  3.000
 N8T  CAO   CAP  CAQ   114.07  3.000
 N8T  CAN   CAO  CBC   118.12  3.000
 N8T  CAN   CAO  CAP   120.66  3.000
 N8T  CBC   CAO  CAP   120.91  3.000
 N8T  NBB   CBC  CAO   123.69  3.000
 N8T  NBB   CBC  CBD   115.68  3.000
 N8T  CAO   CBC  CBD   120.64  3.000
 N8T  CBA   NBB  CBC   119.06  3.000
 N8T  CAM   CBA  CAZ   119.20  3.000
 N8T  CAM   CBA  NBB   122.49  3.000
 N8T  CAZ   CBA  NBB   118.31  3.000
 N8T  HAZ   CAZ  CAY   121.08  3.000
 N8T  HAZ   CAZ  CBA   118.20  3.000
 N8T  CAY   CAZ  CBA   120.71  3.000
 N8T  HAY   CAY  CAK   119.69  3.000
 N8T  HAY   CAY  CAZ   120.13  3.000
 N8T  CAK   CAY  CAZ   120.18  3.000
 N8T  HAK   CAK  CAL   119.92  3.000
 N8T  HAK   CAK  CAY   119.81  3.000
 N8T  CAL   CAK  CAY   120.28  3.000
 N8T  HAL   CAL  CAM   120.56  3.000
 N8T  HAL   CAL  CAK   118.60  3.000
 N8T  CAM   CAL  CAK   120.84  3.000
 N8T  CAN   CAM  CAL   123.64  3.000
 N8T  CAN   CAM  CBA   117.58  3.000
 N8T  CAL   CAM  CBA   118.78  3.000
 N8T  NAA   CAN  CAM   120.97  3.000
 N8T  NAA   CAN  CAO   119.94  3.000
 N8T  CAM   CAN  CAO   119.06  3.000
 N8T  HAA   NAA  CAB   109.90  3.000
 N8T  HAA   NAA  CAN   112.29  3.000
 N8T  CAB   NAA  CAN   118.40  3.000
 N8T  HAB2  CAB  HAB1  105.75  3.000
 N8T  HAB2  CAB  CAC   109.98  3.000
 N8T  HAB1  CAB  CAC   109.86  3.000
 N8T  HAB2  CAB  NAA   110.48  3.000
 N8T  HAB1  CAB  NAA   109.15  3.000
 N8T  CAC   CAB  NAA   111.46  3.000
 N8T  HAC2  CAC  HAC1  106.32  3.000
 N8T  HAC2  CAC  CAD   110.01  3.000
 N8T  HAC1  CAC  CAD   109.51  3.000
 N8T  HAC2  CAC  CAB   108.99  3.000
 N8T  HAC1  CAC  CAB   109.38  3.000
 N8T  CAD   CAC  CAB   112.43  3.000
 N8T  HAD2  CAD  HAD1  106.06  3.000
 N8T  HAD2  CAD  CAE   109.46  3.000
 N8T  HAD1  CAD  CAE   109.17  3.000
 N8T  HAD2  CAD  CAC   109.45  3.000
 N8T  HAD1  CAD  CAC   109.45  3.000
 N8T  CAE   CAD  CAC   113.01  3.000
 N8T  HAE2  CAE  HAE1  106.08  3.000
 N8T  HAE2  CAE  CAF   109.38  3.000
 N8T  HAE1  CAE  CAF   109.41  3.000
 N8T  HAE2  CAE  CAD   109.34  3.000
 N8T  HAE1  CAE  CAD   109.40  3.000
 N8T  CAF   CAE  CAD   113.00  3.000
 N8T  HAF2  CAF  HAF1  106.10  3.000
 N8T  HAF2  CAF  CAG   109.23  3.000
 N8T  HAF1  CAF  CAG   109.42  3.000
 N8T  HAF2  CAF  CAE   109.36  3.000
 N8T  HAF1  CAF  CAE   109.33  3.000
 N8T  CAG   CAF  CAE   113.15  3.000
 N8T  HAG2  CAG  HAG1  106.29  3.000
 N8T  HAG2  CAG  CAH   109.48  3.000
 N8T  HAG1  CAG  CAH   109.42  3.000
 N8T  HAG2  CAG  CAF   109.48  3.000
 N8T  HAG1  CAG  CAF   109.49  3.000
 N8T  CAH   CAG  CAF   112.49  3.000
 N8T  HAH2  CAH  HAH1  106.71  3.000
 N8T  HAH2  CAH  CAI   109.51  3.000
 N8T  HAH1  CAH  CAI   109.61  3.000
 N8T  HAH2  CAH  CAG   109.49  3.000
 N8T  HAH1  CAH  CAG   109.52  3.000
 N8T  CAI   CAH  CAG   111.85  3.000
 N8T  HAI2  CAI  HAI1  108.33  3.000
 N8T  HAI2  CAI  SAJ   109.33  3.000
 N8T  HAI1  CAI  SAJ   108.60  3.000
 N8T  HAI2  CAI  CAH   110.63  3.000
 N8T  HAI1  CAI  CAH   110.93  3.000
 N8T  SAJ   CAI  CAH   108.99  3.000
 N8T  CAU   SAJ  CAI   100.44  3.000
 N8T  CAT   CAU  CAV   120.24  3.000
 N8T  CAT   CAU  SAJ   119.27  3.000
 N8T  CAV   CAU  SAJ   120.48  3.000
 N8T  CBJ   CAV  CAW   120.43  3.000
 N8T  CBJ   CAV  CAU   117.59  3.000
 N8T  CAW   CAV  CAU   121.96  3.000
 N8T  HAW2  CAW  HAW1  105.63  3.000
 N8T  HAW2  CAW  CAX   110.68  3.000
 N8T  HAW1  CAW  CAX   108.58  3.000
 N8T  HAW2  CAW  CAV   109.51  3.000
 N8T  HAW1  CAW  CAV   108.03  3.000
 N8T  CAX   CAW  CAV   114.03  3.000
 N8T  HAX2  CAX  HAX1  106.67  3.000
 N8T  HAX2  CAX  CBL   109.61  3.000
 N8T  HAX1  CAX  CBL   111.17  3.000
 N8T  HAX2  CAX  CAW   110.07  3.000
 N8T  HAX1  CAX  CAW   109.01  3.000
 N8T  CBL   CAX  CAW   110.25  3.000
 N8T  HBL2  CBL  HBL1  106.80  3.000
 N8T  HBL2  CBL  CBK   109.70  3.000
 N8T  HBL1  CBL  CBK   110.18  3.000
 N8T  HBL2  CBL  CAX   111.23  3.000
 N8T  HBL1  CBL  CAX   109.60  3.000
 N8T  CBK   CBL  CAX   109.32  3.000
 N8T  HBK2  CBK  HBK1  106.06  3.000
 N8T  HBK2  CBK  CBJ   107.87  3.000
 N8T  HBK1  CBK  CBJ   108.45  3.000
 N8T  HBK2  CBK  CBL   108.93  3.000
 N8T  HBK1  CBK  CBL   111.61  3.000
 N8T  CBJ   CBK  CBL   113.59  3.000
 N8T  NBI   CBJ  CBK   115.93  3.000
 N8T  NBI   CBJ  CAV   123.10  3.000
 N8T  CBK   CBJ  CAV   120.96  3.000
 N8T  CBH   NBI  CBJ   119.87  3.000
 N8T  CBG   CBH  CAT   119.57  3.000
 N8T  CBG   CBH  NBI   118.20  3.000
 N8T  CAT   CBH  NBI   122.23  3.000
 N8T  CAS   CAT  CBH   118.66  3.000
 N8T  CAS   CAT  CAU   124.37  3.000
 N8T  CBH   CAT  CAU   116.97  3.000
 N8T  HAS   CAS  CAR   120.18  3.000
 N8T  HAS   CAS  CAT   119.20  3.000
 N8T  CAR   CAS  CAT   120.62  3.000
 N8T  HAR   CAR  CBF   119.59  3.000
 N8T  HAR   CAR  CAS   119.82  3.000
 N8T  CBF   CAR  CAS   120.59  3.000
 N8T  HBF   CBF  CBG   120.19  3.000
 N8T  HBF   CBF  CAR   119.71  3.000
 N8T  CBG   CBF  CAR   120.10  3.000
 N8T  HBG   CBG  CBF   121.31  3.000
 N8T  HBG   CBG  CBH   118.23  3.000
 N8T  CBF   CBG  CBH   120.46  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
 N8T  CONST_01  CBA   NBB  CBC  CAO     0.00   0.0  0
 N8T  CONST_02  CBA   CAM  CAN  CAO     0.00   0.0  0
 N8T  CONST_03  CAL   CAM  CAN  CAO   180.00   0.0  0
 N8T  CONST_04  CAM   CAN  CAO  CBC     0.00   0.0  0
 N8T  CONST_05  CAZ   CBA  NBB  CBC   180.00   0.0  0
 N8T  CONST_06  CAM   CBA  NBB  CBC     0.00   0.0  0
 N8T  CONST_07  CAN   CAO  CBC  NBB     0.00   0.0  0
 N8T  CONST_08  CAY   CAZ  CBA  NBB   180.00   0.0  0
 N8T  CONST_09  CAL   CAM  CBA  NBB   180.00   0.0  0
 N8T  CONST_10  CAN   CAM  CBA  NBB     0.00   0.0  0
 N8T  CONST_11  CAK   CAY  CAZ  CBA     0.00   0.0  0
 N8T  CONST_12  CAK   CAL  CAM  CBA     0.00   0.0  0
 N8T  CONST_13  CAL   CAM  CBA  CAZ     0.00   0.0  0
 N8T  CONST_14  CAN   CAM  CBA  CAZ   180.00   0.0  0
 N8T  CONST_15  CAL   CAK  CAY  CAZ     0.00   0.0  0
 N8T  CONST_16  CAM   CBA  CAZ  CAY     0.00   0.0  0
 N8T  CONST_17  CAM   CAL  CAK  CAY     0.00   0.0  0
 N8T  CONST_18  CAN   CAM  CAL  CAK   180.00   0.0  0
 N8T  CONST_19  NBI   CBJ  CAV  CAU     0.00   0.0  0
 N8T  CONST_20  NBI   CBH  CAT  CAU     0.00   0.0  0
 N8T  CONST_21  CBG   CBH  CAT  CAU   180.00   0.0  0
 N8T  CONST_22  CAR   CAS  CAT  CAU   180.00   0.0  0
 N8T  CONST_23  CBH   CAT  CAU  CAV     0.00   0.0  0
 N8T  CONST_24  CAS   CAT  CAU  CAV   180.00   0.0  0
 N8T  CONST_25  CBH   NBI  CBJ  CAV     0.00   0.0  0
 N8T  CONST_26  CAT   CAU  CAV  CBJ     0.00   0.0  0
 N8T  CONST_27  CAT   CBH  NBI  CBJ     0.00   0.0  0
 N8T  CONST_28  CBG   CBH  NBI  CBJ   180.00   0.0  0
 N8T  CONST_29  CAS   CAT  CBH  NBI   180.00   0.0  0
 N8T  CONST_30  CBF   CBG  CBH  NBI   180.00   0.0  0
 N8T  CONST_31  CAR   CAS  CAT  CBH     0.00   0.0  0
 N8T  CONST_32  CAR   CBF  CBG  CBH     0.00   0.0  0
 N8T  CONST_33  CBF   CBG  CBH  CAT     0.00   0.0  0
 N8T  CONST_34  CBF   CAR  CAS  CAT     0.00   0.0  0
 N8T  CONST_35  CBG   CBH  CAT  CAS     0.00   0.0  0
 N8T  CONST_36  CBG   CBF  CAR  CAS     0.00   0.0  0
 N8T  CONST_37  NAA   CAN  CAO  CAP     0.00   0.0  0
 N8T  CONST_38  NAA   CAN  CAO  CBC   180.00   0.0  0
 N8T  CONST_39  NAA   CAN  CAM  CBA   180.00   0.0  0
 N8T  CONST_40  NAA   CAN  CAM  CAL     0.00   0.0  0
 N8T  CONST_41  CAW   CAV  CAU  SAJ     0.00   0.0  0
 N8T  CONST_42  CBJ   CAV  CAU  SAJ   180.00   0.0  0
 N8T  CONST_43  CBH   CAT  CAU  SAJ   180.00   0.0  0
 N8T  CONST_44  CAS   CAT  CAU  SAJ     0.00   0.0  0
 N8T  CONST_45  HAZ   CAZ  CBA  NBB     0.00   0.0  0
 N8T  CONST_46  HAY   CAY  CAZ  CBA   180.00   0.0  0
 N8T  CONST_47  HAL   CAL  CAM  CBA   180.00   0.0  0
 N8T  CONST_48  HAK   CAK  CAY  CAZ   180.00   0.0  0
 N8T  CONST_49  HAS   CAS  CAT  CAU     0.00   0.0  0
 N8T  CONST_50  HBG   CBG  CBH  NBI     0.00   0.0  0
 N8T  CONST_51  HBF   CBF  CBG  CBH   180.00   0.0  0
 N8T  CONST_52  HAR   CAR  CAS  CAT   180.00   0.0  0
 N8T  Var_01    CAP   CAQ  CBE  CBD   -62.64  30.0  1
 N8T  Var_02    CAO   CBC  CBD  CBE   -24.03  30.0  1
 N8T  Var_03    CAO   CAP  CAQ  CBE    45.05  30.0  1
 N8T  Var_04    CBC   CBD  CBE  CAQ    51.40  30.0  1
 N8T  Var_05    CBC   CAO  CAP  CAQ   -17.04  30.0  1
 N8T  Var_06    CAX   CAW  CAV  CAU   165.23  30.0  1
 N8T  Var_07    CBL   CAX  CAW  CAV    47.25  30.0  1
 N8T  Var_08    CBL   CBK  CBJ  CAV   -19.62  30.0  1
 N8T  Var_09    CBK   CBL  CAX  CAW   -64.13  30.0  1
 N8T  Var_10    CBJ   CBK  CBL  CAX    49.71  30.0  1
 N8T  Var_11    CAV   CAU  SAJ  CAI    84.38  30.0  2
 N8T  Var_12    CAC   CAB  NAA  CAN   152.18  30.0  3
 N8T  Var_13    HAI1  CAI  SAJ  CAU    58.81  30.0  2
 N8T  Var_14    CAD   CAC  CAB  NAA   177.71  30.0  3
 N8T  Var_15    CAE   CAD  CAC  CAB   178.28  30.0  3
 N8T  Var_16    CAF   CAE  CAD  CAC   179.41  30.0  3
 N8T  Var_17    CAG   CAF  CAE  CAD   179.11  30.0  3
 N8T  Var_18    CAH   CAG  CAF  CAE   179.81  30.0  3
 N8T  Var_19    CAI   CAH  CAG  CAF   179.47  30.0  3
 N8T  Var_20    SAJ   CAI  CAH  CAG  -179.70  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
 N8T  plan-1  CBD  0.020
 N8T  plan-1  CAP  0.020
 N8T  plan-1  CAO  0.020
 N8T  plan-1  CBC  0.020
 N8T  plan-1  NBB  0.020
 N8T  plan-1  CBA  0.020
 N8T  plan-1  CAZ  0.020
 N8T  plan-1  CAY  0.020
 N8T  plan-1  CAK  0.020
 N8T  plan-1  CAL  0.020
 N8T  plan-1  CAM  0.020
 N8T  plan-1  CAN  0.020
 N8T  plan-1  NAA  0.020
 N8T  plan-1  HAZ  0.020
 N8T  plan-1  HAY  0.020
 N8T  plan-1  HAK  0.020
 N8T  plan-1  HAL  0.020
 N8T  plan-2  SAJ  0.020
 N8T  plan-2  CAU  0.020
 N8T  plan-2  CAV  0.020
 N8T  plan-2  CAW  0.020
 N8T  plan-2  CBK  0.020
 N8T  plan-2  CBJ  0.020
 N8T  plan-2  NBI  0.020
 N8T  plan-2  CBH  0.020
 N8T  plan-2  CAT  0.020
 N8T  plan-2  CAS  0.020
 N8T  plan-2  CAR  0.020
 N8T  plan-2  CBF  0.020
 N8T  plan-2  CBG  0.020
 N8T  plan-2  HAS  0.020
 N8T  plan-2  HAR  0.020
 N8T  plan-2  HBF  0.020
 N8T  plan-2  HBG  0.020
 N8T  plan-3  CAN  0.020
 N8T  plan-3  NAA  0.020
 N8T  plan-3  CAB  0.020
 N8T  plan-3  HAA  0.020

