# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 12:08:27 2022
#   Inital geometry file: a 238 line input string
#   Ligand name: N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7
#
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
 R14  R14  N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]  ligand  103  56  .  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_R14
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
 R14  CAA   C  CH3   0  -0.664  -12.5497   5.8684   2.7430
 R14  CAB   C  CH3   0  -0.664  -13.4774   6.4725  -1.3539
 R14  CAC   C  CH3   0  -0.660   14.4972   5.6868  -1.2452
 R14  CAD   C  CH3   0  -0.664   11.1582   7.2110   0.8759
 R14  OAE   O  O     0  -0.468   -9.2390   2.2004  -0.0824
 R14  OAF   O  O     0  -0.466    9.2845   2.2812  -0.2917
 R14  CAG   C  CR16  0  -0.222  -10.3991  -2.9552   0.2402
 R14  CAH   C  CR16  0  -0.222   10.1271  -2.5373   1.7400
 R14  CAI   C  CR16  0  -0.360  -10.9949  -1.7072   0.2556
 R14  CAJ   C  CR16  0  -0.361   10.7718  -1.3401   1.4882
 R14  CAK   C  CR16  0  -0.361   -9.0328  -3.0838   0.0479
 R14  CAL   C  CR16  0  -0.361    8.8065  -2.7226   1.3631
 R14  CAM   C  CR16  0  -0.314   -3.5813  -4.8004  -0.7057
 R14  CAN   C  CR16  0  -0.307    3.6393  -4.7087  -0.3878
 R14  CAO   C  CR16  0  -0.300   -2.4216  -5.5055  -0.7238
 R14  CAP   C  CR16  0  -0.300    2.5039  -5.4436  -0.5037
 R14  CAQ   C  CR16  0  -0.370   -8.8487  -0.6794  -0.1126
 R14  CAR   C  CR16  0  -0.371    8.7696  -0.4804   0.4635
 R14  CAS   C  CR16  0  -0.374   -2.3676  -2.7139  -0.4237
 R14  CAT   C  CR16  0  -0.365    2.3526  -2.6516  -0.2287
 R14  CAU   C  CR16  0  -0.232    0.0419  -5.5284  -0.6161
 R14  CAV   C  CR15  0  -0.087   -6.0010  -3.1570  -0.2370
 R14  CAW   C  CR15  0  -0.085    5.9209  -2.9658   0.4187
 R14  CAX   C  CH2   0  -0.284  -12.0265   6.3537   1.4008
 R14  CAY   C  CH2   0  -0.289  -12.1202   5.9046  -0.9730
 R14  CAZ   C  CH2   0  -0.291   13.1045   5.1815  -1.5845
 R14  CBA   C  CH2   0  -0.286   11.6625   6.7732  -0.4893
 R14  CBB   C  CH2   0  -0.604  -11.5051   2.9877  -0.0391
 R14  CBC   C  CH2   0  -0.610   11.5071   3.1121   0.0920
 R14  CBD   C  CH2   0  -0.273  -11.0468   4.3370   0.5014
 R14  CBE   C  CH2   0  -0.267   11.0694   4.4342  -0.5217
 R14  NBF   N  N     0  -0.302   -6.0268  -0.9997  -0.6590
 R14  NBG   N  N     0  -0.306    6.0083  -0.8817  -0.2758
 R14  NBH   N  N     0  -0.078   -4.8113  -1.3824  -0.7695
 R14  NBI   N  N     0  -0.078    4.8268  -1.3041  -0.5260
 R14  NBJ   N  N     0  -0.481   -0.0063  -2.7370  -0.3431
 R14  NBK   N  NH1   0  -0.754  -10.9056   0.6632   0.0987
 R14  CBM   C  C     0   0.559  -10.4245   1.9313  -0.0028
 R14  CBN   C  C     0   0.559   10.4134   2.0676   0.1104
 R14  CBO   C  CR6   0   0.404  -10.2232  -0.5554   0.0785
 R14  CBP   C  CR6   0   0.407   10.0967  -0.2975   0.8469
 R14  CBQ   C  CR6   0   0.091   -8.2552  -1.9420  -0.1278
 R14  CBR   C  CR6   0   0.090    8.1259  -1.6910   0.7216
 R14  CBS   C  CR6   0   0.413   -3.5449  -3.3881  -0.5456
 R14  CBT   C  CR6   0   0.401    3.5511  -3.2976  -0.2428
 R14  CBU   C  CR5   0   0.157   -6.8126  -2.0555  -0.3305
 R14  CBV   C  CR5   0   0.161    6.7340  -1.8657   0.3119
 R14  CBW   C  CR66  0   0.098   -1.1684  -4.8487  -0.6006
 R14  CBX   C  CR66  0   0.099    1.2288  -4.8177  -0.4960
 R14  CBY   C  CR66  0   0.228   -1.1386  -3.4269  -0.4573
 R14  CBZ   C  CR66  0   0.224    1.1494  -3.3966  -0.3624
 R14  NCA   N  NT    0  -0.416  -12.0972   5.3331   0.3660
 R14  NCB   N  NT    0  -0.416   12.1527   5.4023  -0.5038
 R14  NCC   N  NR5   0  -0.406   -4.7681  -2.6869  -0.5166
 R14  NCD   N  NR5   0  -0.401    4.7489  -2.5649  -0.1128
 R14  HAA   H  HCH3  0   0.225  -12.4993   6.6685   3.4819
 R14  HAAA  H  HCH3  0   0.220  -13.5889   5.5499   2.6566
 R14  HAAB  H  HCH3  0   0.223  -11.9744   5.0288   3.1348
 R14  HAB   H  HCH3  0   0.225  -13.4561   6.8483  -2.3773
 R14  HABA  H  HCH3  0   0.221  -14.2467   5.7026  -1.2903
 R14  HABB  H  HCH3  0   0.222  -13.7786   7.3014  -0.7121
 R14  HAC   H  HCH3  0   0.223   15.1804   5.5131  -2.0772
 R14  HACA  H  HCH3  0   0.221   14.5084   6.7566  -1.0327
 R14  HACB  H  HCH3  0   0.221   14.8887   5.1674  -0.3702
 R14  HAD   H  HCH3  0   0.223   10.3046   6.6221   1.2139
 R14  HADA  H  HCH3  0   0.221   11.9463   7.1192   1.6235
 R14  HADB  H  HCH3  0   0.225   10.8386   8.2532   0.8446
 R14  HAG   H  HCR6  0   0.265  -11.0104  -3.8372   0.3771
 R14  HAH   H  HCR6  0   0.265   10.6617  -3.3345   2.2392
 R14  HAI   H  HCR6  0   0.273  -12.0651  -1.6238   0.4024
 R14  HAJ   H  HCR6  0   0.272   11.8034  -1.2095   1.7929
 R14  HAK   H  HCR6  0   0.253   -8.5857  -4.0694   0.0281
 R14  HAL   H  HCR6  0   0.248    8.3184  -3.6652   1.5739
 R14  HAM   H  HCR6  0   0.294   -4.5230  -5.3167  -0.8280
 R14  HAN   H  HCR6  0   0.293    4.6044  -5.1950  -0.4231
 R14  HAO   H  HCR6  0   0.279   -2.4436  -6.5807  -0.8436
 R14  HAP   H  HCR6  0   0.278    2.5628  -6.5185  -0.6150
 R14  HAQ   H  HCR6  0   0.281   -8.2339   0.1946  -0.2475
 R14  HAR   H  HCR6  0   0.281    8.2308   0.3067  -0.0367
 R14  HAS   H  HCR6  0   0.289   -2.3372  -1.6411  -0.2963
 R14  HAT   H  HCR6  0   0.288    2.2865  -1.5793  -0.1080
 R14  HAU   H  HCR6  0   0.281    0.0611  -6.6071  -0.7198
 R14  HAV   H  HCR5  0   0.326   -6.2010  -4.1824   0.0181
 R14  HAW   H  HCR5  0   0.322    6.0724  -3.9475   0.8327
 R14  HAX   H  HCH2  0   0.228  -12.6367   7.2021   1.0861
 R14  HAXA  H  HCH2  0   0.195  -11.0019   6.7450   1.5130
 R14  HAY   H  HCH2  0   0.229  -11.8721   5.1162  -1.6871
 R14  HAYA  H  HCH2  0   0.198  -11.3409   6.6748  -1.0963
 R14  HAZ   H  HCH2  0   0.200   12.7543   5.6356  -2.5255
 R14  HAZA  H  HCH2  0   0.229   13.1708   4.1100  -1.7826
 R14  HBA   H  HCH2  0   0.196   10.8787   6.9290  -1.2488
 R14  HBAA  H  HCH2  0   0.228   12.4849   7.4326  -0.7739
 R14  HBB   H  HCH2  0   0.262  -12.3883   2.6606   0.5143
 R14  HBBA  H  HCH2  0   0.282  -11.8217   3.0820  -1.0838
 R14  HBC   H  HCH2  0   0.274   12.3714   2.7007  -0.4380
 R14  HBCA  H  HCH2  0   0.277   11.8432   3.2863   1.1188
 R14  HBD   H  HCH2  0   0.242  -10.8007   4.2168   1.5575
 R14  HBDA  H  HCH2  0   0.215  -10.1195   4.6563   0.0057
 R14  HBE   H  HCH2  0   0.208   10.6805   4.2771  -1.5394
 R14  HBEA  H  HCH2  0   0.239   10.2365   4.8241   0.0644
 R14  HNBK  H  HNH1  0   0.414  -11.9075   0.5803   0.1819
 R14  HNBL  H  HNH1  0   0.416   11.7812   0.8400   0.9344
 R14  NBL   N  NH1   0  -0.754   10.8201   0.8765   0.6290

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
 R14  CAX  CAA   single    1.520  0.020  1.520
 R14  CAA  HAA   single    0.970  0.020  1.090
 R14  CAA  HAAA  single    0.970  0.020  1.090
 R14  CAA  HAAB  single    0.970  0.020  1.090
 R14  CAY  CAB   single    1.520  0.020  1.520
 R14  CAB  HAB   single    0.970  0.020  1.090
 R14  CAB  HABA  single    0.970  0.020  1.090
 R14  CAB  HABB  single    0.970  0.020  1.090
 R14  CAC  CAZ   single    1.520  0.020  1.520
 R14  CAC  HAC   single    0.970  0.020  1.090
 R14  CAC  HACA  single    0.970  0.020  1.090
 R14  CAC  HACB  single    0.970  0.020  1.090
 R14  CAD  CBA   single    1.520  0.020  1.520
 R14  CAD  HAD   single    0.970  0.020  1.090
 R14  CAD  HADA  single    0.970  0.020  1.090
 R14  CAD  HADB  single    0.970  0.020  1.090
 R14  OAE  CBM   double    1.218  0.020  1.218
 R14  CBN  OAF   double    1.217  0.020  1.217
 R14  CAK  CAG   aromatic  1.386  0.020  1.386
 R14  CAG  CAI   aromatic  1.383  0.020  1.383
 R14  CAG  HAG   single    0.930  0.020  1.080
 R14  CAJ  CAH   aromatic  1.383  0.020  1.383
 R14  CAH  CAL   aromatic  1.386  0.020  1.386
 R14  CAH  HAH   single    0.930  0.020  1.080
 R14  CAI  CBO   aromatic  1.398  0.020  1.398
 R14  CAI  HAI   single    0.930  0.020  1.080
 R14  CBP  CAJ   aromatic  1.398  0.020  1.398
 R14  CAJ  HAJ   single    0.930  0.020  1.080
 R14  CAK  CBQ   aromatic  1.393  0.020  1.393
 R14  CAK  HAK   single    0.930  0.020  1.080
 R14  CBR  CAL   aromatic  1.392  0.020  1.392
 R14  CAL  HAL   single    0.930  0.020  1.080
 R14  CAO  CAM   aromatic  1.357  0.020  1.357
 R14  CAM  CBS   aromatic  1.422  0.020  1.422
 R14  CAM  HAM   single    0.930  0.020  1.080
 R14  CAN  CBT   aromatic  1.421  0.020  1.421
 R14  CAN  CAP   aromatic  1.358  0.020  1.358
 R14  CAN  HAN   single    0.930  0.020  1.080
 R14  CBW  CAO   aromatic  1.420  0.020  1.420
 R14  CAO  HAO   single    0.930  0.020  1.080
 R14  CAP  CBX   aromatic  1.420  0.020  1.420
 R14  CAP  HAP   single    0.930  0.020  1.080
 R14  CBQ  CAQ   aromatic  1.395  0.020  1.395
 R14  CAQ  CBO   aromatic  1.393  0.020  1.393
 R14  CAQ  HAQ   single    0.930  0.020  1.080
 R14  CBP  CAR   aromatic  1.393  0.020  1.393
 R14  CAR  CBR   aromatic  1.395  0.020  1.395
 R14  CAR  HAR   single    0.930  0.020  1.080
 R14  CBY  CAS   aromatic  1.421  0.020  1.421
 R14  CAS  CBS   aromatic  1.362  0.020  1.362
 R14  CAS  HAS   single    0.930  0.020  1.080
 R14  CBT  CAT   aromatic  1.362  0.020  1.362
 R14  CAT  CBZ   aromatic  1.421  0.020  1.421
 R14  CAT  HAT   single    0.930  0.020  1.080
 R14  CBX  CAU   aromatic  1.389  0.020  1.389
 R14  CAU  CBW   aromatic  1.388  0.020  1.388
 R14  CAU  HAU   single    0.930  0.020  1.080
 R14  NCC  CAV   aromatic  1.349  0.020  1.349
 R14  CAV  CBU   aromatic  1.371  0.020  1.371
 R14  CAV  HAV   single    0.930  0.020  1.080
 R14  CBV  CAW   aromatic  1.372  0.020  1.372
 R14  NCD  CAW   aromatic  1.348  0.020  1.348
 R14  CAW  HAW   single    0.930  0.020  1.080
 R14  NCA  CAX   single    1.455  0.020  1.455
 R14  CAX  HAX   single    0.970  0.020  1.090
 R14  CAX  HAXA  single    0.970  0.020  1.090
 R14  CAY  NCA   single    1.456  0.020  1.456
 R14  CAY  HAY   single    0.970  0.020  1.090
 R14  CAY  HAYA  single    0.970  0.020  1.090
 R14  CAZ  NCB   single    1.457  0.020  1.457
 R14  CAZ  HAZ   single    0.970  0.020  1.090
 R14  CAZ  HAZA  single    0.970  0.020  1.090
 R14  NCB  CBA   single    1.456  0.020  1.456
 R14  CBA  HBA   single    0.970  0.020  1.090
 R14  CBA  HBAA  single    0.970  0.020  1.090
 R14  CBM  CBB   single    1.512  0.020  1.512
 R14  CBB  CBD   single    1.524  0.020  1.524
 R14  CBB  HBB   single    0.970  0.020  1.090
 R14  CBB  HBBA  single    0.970  0.020  1.090
 R14  CBE  CBC   single    1.522  0.020  1.522
 R14  CBC  CBN   single    1.512  0.020  1.512
 R14  CBC  HBC   single    0.970  0.020  1.090
 R14  CBC  HBCA  single    0.970  0.020  1.090
 R14  CBD  NCA   single    1.454  0.020  1.454
 R14  CBD  HBD   single    0.970  0.020  1.090
 R14  CBD  HBDA  single    0.970  0.020  1.090
 R14  NCB  CBE   single    1.453  0.020  1.453
 R14  CBE  HBE   single    0.970  0.020  1.090
 R14  CBE  HBEA  single    0.970  0.020  1.090
 R14  NBH  NBF   aromatic  1.279  0.020  1.279
 R14  CBU  NBF   aromatic  1.357  0.020  1.357
 R14  NBG  NBI   aromatic  1.280  0.020  1.280
 R14  NBG  CBV   aromatic  1.357  0.020  1.357
 R14  NCC  NBH   aromatic  1.329  0.020  1.329
 R14  NBI  NCD   aromatic  1.329  0.020  1.329
 R14  CBZ  NBJ   aromatic  1.331  0.020  1.331
 R14  NBJ  CBY   aromatic  1.331  0.020  1.331
 R14  CBO  NBK   single    1.397  0.020  1.397
 R14  NBK  CBM   single    1.360  0.020  1.360
 R14  NBK  HNBK  single    0.860  0.020  1.020
 R14  CBN  NBL   single    1.361  0.020  1.361
 R14  NBL  CBP   single    1.396  0.020  1.396
 R14  NBL  HNBL  single    0.860  0.020  1.020
 R14  CBU  CBQ   single    1.461  0.020  1.461
 R14  CBR  CBV   single    1.461  0.020  1.461
 R14  CBS  NCC   single    1.410  0.020  1.410
 R14  NCD  CBT   single    1.410  0.020  1.410
 R14  CBW  CBY   aromatic  1.429  0.020  1.429
 R14  CBX  CBZ   aromatic  1.430  0.020  1.430

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
 R14  HAAB  CAA  HAAA  107.84  3.000
 R14  HAAB  CAA  HAA   107.28  3.000
 R14  HAAA  CAA  HAA   108.19  3.000
 R14  HAAB  CAA  CAX   112.42  3.000
 R14  HAAA  CAA  CAX   110.57  3.000
 R14  HAA   CAA  CAX   110.38  3.000
 R14  HABB  CAB  HABA  107.91  3.000
 R14  HABB  CAB  HAB   107.20  3.000
 R14  HABA  CAB  HAB   108.17  3.000
 R14  HABB  CAB  CAY   112.53  3.000
 R14  HABA  CAB  CAY   110.60  3.000
 R14  HAB   CAB  CAY   110.28  3.000
 R14  HACB  CAC  HACA  107.89  3.000
 R14  HACB  CAC  HAC   108.14  3.000
 R14  HACA  CAC  HAC   107.36  3.000
 R14  HACB  CAC  CAZ   110.48  3.000
 R14  HACA  CAC  CAZ   112.27  3.000
 R14  HAC   CAC  CAZ   110.54  3.000
 R14  HADB  CAD  HADA  108.18  3.000
 R14  HADB  CAD  HAD   107.19  3.000
 R14  HADA  CAD  HAD   107.93  3.000
 R14  HADB  CAD  CBA   110.29  3.000
 R14  HADA  CAD  CBA   110.60  3.000
 R14  HAD   CAD  CBA   112.49  3.000
 R14  HAG   CAG  CAK   119.93  3.000
 R14  HAG   CAG  CAI   119.40  3.000
 R14  CAK   CAG  CAI   120.67  3.000
 R14  HAH   CAH  CAL   119.86  3.000
 R14  HAH   CAH  CAJ   119.44  3.000
 R14  CAL   CAH  CAJ   120.69  3.000
 R14  HAI   CAI  CBO   119.94  3.000
 R14  HAI   CAI  CAG   119.77  3.000
 R14  CBO   CAI  CAG   120.29  3.000
 R14  HAJ   CAJ  CBP   119.93  3.000
 R14  HAJ   CAJ  CAH   119.80  3.000
 R14  CBP   CAJ  CAH   120.27  3.000
 R14  HAK   CAK  CBQ   120.90  3.000
 R14  HAK   CAK  CAG   119.62  3.000
 R14  CBQ   CAK  CAG   119.47  3.000
 R14  HAL   CAL  CBR   120.97  3.000
 R14  HAL   CAL  CAH   119.55  3.000
 R14  CBR   CAL  CAH   119.47  3.000
 R14  HAM   CAM  CBS   120.63  3.000
 R14  HAM   CAM  CAO   119.65  3.000
 R14  CBS   CAM  CAO   119.71  3.000
 R14  HAN   CAN  CBT   120.35  3.000
 R14  HAN   CAN  CAP   120.02  3.000
 R14  CBT   CAN  CAP   119.63  3.000
 R14  HAO   CAO  CBW   119.14  3.000
 R14  HAO   CAO  CAM   120.02  3.000
 R14  CBW   CAO  CAM   120.84  3.000
 R14  HAP   CAP  CBX   119.15  3.000
 R14  HAP   CAP  CAN   120.06  3.000
 R14  CBX   CAP  CAN   120.78  3.000
 R14  HAQ   CAQ  CBQ   119.35  3.000
 R14  HAQ   CAQ  CBO   120.54  3.000
 R14  CBQ   CAQ  CBO   120.11  3.000
 R14  HAR   CAR  CBR   119.29  3.000
 R14  HAR   CAR  CBP   120.55  3.000
 R14  CBR   CAR  CBP   120.16  3.000
 R14  HAS   CAS  CBY   118.45  3.000
 R14  HAS   CAS  CBS   121.75  3.000
 R14  CBY   CAS  CBS   119.80  3.000
 R14  HAT   CAT  CBZ   118.59  3.000
 R14  HAT   CAT  CBT   121.71  3.000
 R14  CBZ   CAT  CBT   119.70  3.000
 R14  HAU   CAU  CBX   120.17  3.000
 R14  HAU   CAU  CBW   120.25  3.000
 R14  CBX   CAU  CBW   119.58  3.000
 R14  HAV   CAV  NCC   123.47  3.000
 R14  HAV   CAV  CBU   132.22  3.000
 R14  NCC   CAV  CBU   104.29  3.000
 R14  HAW   CAW  NCD   123.05  3.000
 R14  HAW   CAW  CBV   132.69  3.000
 R14  NCD   CAW  CBV   104.25  3.000
 R14  HAXA  CAX  HAX   105.85  3.000
 R14  HAXA  CAX  NCA   111.49  3.000
 R14  HAX   CAX  NCA   108.24  3.000
 R14  HAXA  CAX  CAA   110.08  3.000
 R14  HAX   CAX  CAA   108.08  3.000
 R14  NCA   CAX  CAA   112.78  3.000
 R14  HAYA  CAY  HAY   105.70  3.000
 R14  HAYA  CAY  NCA   111.46  3.000
 R14  HAY   CAY  NCA   108.32  3.000
 R14  HAYA  CAY  CAB   110.01  3.000
 R14  HAY   CAY  CAB   107.98  3.000
 R14  NCA   CAY  CAB   113.03  3.000
 R14  HAZA  CAZ  HAZ   105.60  3.000
 R14  HAZA  CAZ  NCB   108.85  3.000
 R14  HAZ   CAZ  NCB   111.31  3.000
 R14  HAZA  CAZ  CAC   108.13  3.000
 R14  HAZ   CAZ  CAC   110.17  3.000
 R14  NCB   CAZ  CAC   112.50  3.000
 R14  HBAA  CBA  HBA   105.70  3.000
 R14  HBAA  CBA  NCB   108.21  3.000
 R14  HBA   CBA  NCB   111.45  3.000
 R14  HBAA  CBA  CAD   108.06  3.000
 R14  HBA   CBA  CAD   110.01  3.000
 R14  NCB   CBA  CAD   113.07  3.000
 R14  HBBA  CBB  HBB   105.98  3.000
 R14  HBBA  CBB  CBM   106.83  3.000
 R14  HBB   CBB  CBM   110.89  3.000
 R14  HBBA  CBB  CBD   110.42  3.000
 R14  HBB   CBB  CBD   109.18  3.000
 R14  CBM   CBB  CBD   113.28  3.000
 R14  HBCA  CBC  HBC   105.77  3.000
 R14  HBCA  CBC  CBN   108.70  3.000
 R14  HBC   CBC  CBN   108.51  3.000
 R14  HBCA  CBC  CBE   109.17  3.000
 R14  HBC   CBC  CBE   111.01  3.000
 R14  CBN   CBC  CBE   113.38  3.000
 R14  HBDA  CBD  HBD   106.16  3.000
 R14  HBDA  CBD  NCA   111.63  3.000
 R14  HBD   CBD  NCA   109.19  3.000
 R14  HBDA  CBD  CBB   110.55  3.000
 R14  HBD   CBD  CBB   108.28  3.000
 R14  NCA   CBD  CBB   110.87  3.000
 R14  HBEA  CBE  HBE   106.15  3.000
 R14  HBEA  CBE  NCB   108.94  3.000
 R14  HBE   CBE  NCB   111.71  3.000
 R14  HBEA  CBE  CBC   108.27  3.000
 R14  HBE   CBE  CBC   110.52  3.000
 R14  NCB   CBE  CBC   111.06  3.000
 R14  CBU   NBF  NBH   109.79  3.000
 R14  CBV   NBG  NBI   109.83  3.000
 R14  NCC   NBH  NBF   107.95  3.000
 R14  NCD   NBI  NBG   107.85  3.000
 R14  CBZ   NBJ  CBY   118.73  3.000
 R14  HNBK  NBK  CBO   114.49  3.000
 R14  HNBK  NBK  CBM   115.73  3.000
 R14  CBO   NBK  CBM   129.76  3.000
 R14  NBK   CBM  CBB   113.61  3.000
 R14  NBK   CBM  OAE   123.71  3.000
 R14  CBB   CBM  OAE   122.67  3.000
 R14  NBL   CBN  CBC   113.13  3.000
 R14  NBL   CBN  OAF   123.81  3.000
 R14  CBC   CBN  OAF   123.05  3.000
 R14  NBK   CBO  CAQ   124.16  3.000
 R14  NBK   CBO  CAI   116.58  3.000
 R14  CAQ   CBO  CAI   119.25  3.000
 R14  NBL   CBP  CAR   124.12  3.000
 R14  NBL   CBP  CAJ   116.65  3.000
 R14  CAR   CBP  CAJ   119.23  3.000
 R14  CBU   CBQ  CAQ   119.46  3.000
 R14  CBU   CBQ  CAK   120.34  3.000
 R14  CAQ   CBQ  CAK   120.20  3.000
 R14  CBV   CBR  CAR   119.43  3.000
 R14  CBV   CBR  CAL   120.41  3.000
 R14  CAR   CBR  CAL   120.17  3.000
 R14  NCC   CBS  CAS   120.12  3.000
 R14  NCC   CBS  CAM   118.30  3.000
 R14  CAS   CBS  CAM   121.59  3.000
 R14  NCD   CBT  CAT   120.01  3.000
 R14  NCD   CBT  CAN   118.20  3.000
 R14  CAT   CBT  CAN   121.78  3.000
 R14  CBQ   CBU  NBF   123.03  3.000
 R14  CBQ   CBU  CAV   129.59  3.000
 R14  NBF   CBU  CAV   107.39  3.000
 R14  CBR   CBV  NBG   122.97  3.000
 R14  CBR   CBV  CAW   129.67  3.000
 R14  NBG   CBV  CAW   107.35  3.000
 R14  CBY   CBW  CAU   118.03  3.000
 R14  CBY   CBW  CAO   119.15  3.000
 R14  CAU   CBW  CAO   122.82  3.000
 R14  CBZ   CBX  CAU   118.00  3.000
 R14  CBZ   CBX  CAP   119.24  3.000
 R14  CAU   CBX  CAP   122.77  3.000
 R14  CBW   CBY  NBJ   122.82  3.000
 R14  CBW   CBY  CAS   118.91  3.000
 R14  NBJ   CBY  CAS   118.27  3.000
 R14  CBX   CBZ  NBJ   122.84  3.000
 R14  CBX   CBZ  CAT   118.87  3.000
 R14  NBJ   CBZ  CAT   118.29  3.000
 R14  CBD   NCA  CAY   111.47  3.000
 R14  CBD   NCA  CAX   112.28  3.000
 R14  CAY   NCA  CAX   112.30  3.000
 R14  CBE   NCB  CBA   112.11  3.000
 R14  CBE   NCB  CAZ   112.14  3.000
 R14  CBA   NCB  CAZ   111.72  3.000
 R14  CBS   NCC  NBH   120.81  3.000
 R14  CBS   NCC  CAV   128.60  3.000
 R14  NBH   NCC  CAV   110.59  3.000
 R14  CBT   NCD  NBI   120.93  3.000
 R14  CBT   NCD  CAW   128.34  3.000
 R14  NBI   NCD  CAW   110.72  3.000
 R14  HNBL  NBL  CBP   114.57  3.000
 R14  HNBL  NBL  CBN   115.56  3.000
 R14  CBP   NBL  CBN   129.83  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
 R14  CONST_01   CAQ   CBQ  CAK  CAG     0.00   0.0  0
 R14  CONST_02   CBU   CBQ  CAK  CAG   180.00   0.0  0
 R14  CONST_03   CAQ   CBO  CAI  CAG     0.00   0.0  0
 R14  CONST_04   CAR   CBP  CAJ  CAH     0.00   0.0  0
 R14  CONST_05   CAR   CBR  CAL  CAH     0.00   0.0  0
 R14  CONST_06   CBV   CBR  CAL  CAH   180.00   0.0  0
 R14  CONST_07   CBQ   CAK  CAG  CAI     0.00   0.0  0
 R14  CONST_08   CBQ   CAQ  CBO  CAI     0.00   0.0  0
 R14  CONST_09   CBR   CAL  CAH  CAJ     0.00   0.0  0
 R14  CONST_10   CBR   CAR  CBP  CAJ     0.00   0.0  0
 R14  CONST_11   CBO   CAI  CAG  CAK     0.00   0.0  0
 R14  CONST_12   CBO   CAQ  CBQ  CAK     0.00   0.0  0
 R14  CONST_13   CAV   CBU  CBQ  CAK     0.00   0.0  0
 R14  CONST_14   NBF   CBU  CBQ  CAK   180.00   0.0  0
 R14  CONST_15   CBP   CAJ  CAH  CAL     0.00   0.0  0
 R14  CONST_16   CBP   CAR  CBR  CAL     0.00   0.0  0
 R14  CONST_17   CAW   CBV  CBR  CAL     0.00   0.0  0
 R14  CONST_18   NBG   CBV  CBR  CAL   180.00   0.0  0
 R14  CONST_19   CAU   CBW  CAO  CAM   180.00   0.0  0
 R14  CONST_20   CBY   CBW  CAO  CAM     0.00   0.0  0
 R14  CONST_21   CBY   CAS  CBS  CAM     0.00   0.0  0
 R14  CONST_24   CBZ   CAT  CBT  CAN     0.00   0.0  0
 R14  CONST_27   CAU   CBX  CAP  CAN   180.00   0.0  0
 R14  CONST_28   CBZ   CBX  CAP  CAN     0.00   0.0  0
 R14  CONST_29   CAS   CBS  CAM  CAO     0.00   0.0  0
 R14  CONST_30   NCC   CBS  CAM  CAO   180.00   0.0  0
 R14  CONST_31   CBX   CAU  CBW  CAO   180.00   0.0  0
 R14  CONST_32   CAS   CBY  CBW  CAO     0.00   0.0  0
 R14  CONST_33   NBJ   CBY  CBW  CAO   180.00   0.0  0
 R14  CONST_34   CAT   CBT  CAN  CAP     0.00   0.0  0
 R14  CONST_35   NCD   CBT  CAN  CAP   180.00   0.0  0
 R14  CONST_36   CBW   CAU  CBX  CAP   180.00   0.0  0
 R14  CONST_37   CAT   CBZ  CBX  CAP     0.00   0.0  0
 R14  CONST_38   NBJ   CBZ  CBX  CAP   180.00   0.0  0
 R14  CONST_39   CAV   CBU  CBQ  CAQ   180.00   0.0  0
 R14  CONST_40   NBF   CBU  CBQ  CAQ     0.00   0.0  0
 R14  CONST_41   CAW   CBV  CBR  CAR   180.00   0.0  0
 R14  CONST_42   NBG   CBV  CBR  CAR     0.00   0.0  0
 R14  CONST_43   CBZ   NBJ  CBY  CAS   180.00   0.0  0
 R14  CONST_44   CAU   CBW  CBY  CAS   180.00   0.0  0
 R14  CONST_49   CBY   NBJ  CBZ  CAT   180.00   0.0  0
 R14  CONST_50   CAU   CBX  CBZ  CAT   180.00   0.0  0
 R14  CONST_51   NBJ   CBZ  CBX  CAU     0.00   0.0  0
 R14  CONST_52   NBJ   CBY  CBW  CAU     0.00   0.0  0
 R14  CONST_53   NBF   NBH  NCC  CAV     0.00   0.0  0
 R14  CONST_54   NBH   NBF  CBU  CAV     0.00   0.0  0
 R14  CONST_55   NBI   NBG  CBV  CAW     0.00   0.0  0
 R14  CONST_56   NBG   NBI  NCD  CAW     0.00   0.0  0
 R14  CONST_57   CBS   NCC  NBH  NBF   180.00   0.0  0
 R14  CONST_58   NCC   CAV  CBU  NBF     0.00   0.0  0
 R14  CONST_59   CBT   NCD  NBI  NBG   180.00   0.0  0
 R14  CONST_60   NCD   CAW  CBV  NBG     0.00   0.0  0
 R14  CONST_61   CBQ   CBU  NBF  NBH   180.00   0.0  0
 R14  CONST_62   CBU   CAV  NCC  NBH     0.00   0.0  0
 R14  CONST_63   CBR   CBV  NBG  NBI   180.00   0.0  0
 R14  CONST_64   CBV   CAW  NCD  NBI     0.00   0.0  0
 R14  CONST_65   CBT   CAT  CBZ  NBJ   180.00   0.0  0
 R14  CONST_66   CBS   CAS  CBY  NBJ   180.00   0.0  0
 R14  CONST_67   CBU   CBQ  CAQ  CBO   180.00   0.0  0
 R14  CONST_68   CBV   CBR  CAR  CBP   180.00   0.0  0
 R14  CONST_69   NCC   CAV  CBU  CBQ   180.00   0.0  0
 R14  CONST_70   NCD   CAW  CBV  CBR   180.00   0.0  0
 R14  CONST_71   CBW   CAO  CAM  CBS     0.00   0.0  0
 R14  CONST_72   CBW   CBY  CAS  CBS     0.00   0.0  0
 R14  CONST_73   CBU   CAV  NCC  CBS   180.00   0.0  0
 R14  CONST_74   CBX   CAP  CAN  CBT     0.00   0.0  0
 R14  CONST_75   CBX   CBZ  CAT  CBT     0.00   0.0  0
 R14  CONST_76   CBV   CAW  NCD  CBT   180.00   0.0  0
 R14  CONST_77   NCC   NBH  NBF  CBU     0.00   0.0  0
 R14  CONST_78   NCD   NBI  NBG  CBV     0.00   0.0  0
 R14  CONST_79   CBZ   CBX  CAU  CBW     0.00   0.0  0
 R14  CONST_80   CBZ   NBJ  CBY  CBW     0.00   0.0  0
 R14  CONST_81   CBY   CBW  CAU  CBX     0.00   0.0  0
 R14  CONST_82   CBY   NBJ  CBZ  CBX     0.00   0.0  0
 R14  CONST_83   NCC   CBS  CAS  CBY   180.00   0.0  0
 R14  CONST_84   NCD   CBT  CAT  CBZ   180.00   0.0  0
 R14  CONST_85   NBK   CBO  CAI  CAG   180.00   0.0  0
 R14  CONST_86   NBL   CBP  CAJ  CAH   180.00   0.0  0
 R14  CONST_87   CBQ   CAQ  CBO  NBK   180.00   0.0  0
 R14  CONST_88   CBR   CAR  CBP  NBL   180.00   0.0  0
 R14  CONST_89   HAK   CAK  CAG  CAI   180.00   0.0  0
 R14  CONST_90   HAQ   CAQ  CBO  CAI   180.00   0.0  0
 R14  CONST_91   HAL   CAL  CAH  CAJ   180.00   0.0  0
 R14  CONST_92   HAR   CAR  CBP  CAJ   180.00   0.0  0
 R14  CONST_93   HAI   CAI  CAG  CAK   180.00   0.0  0
 R14  CONST_94   HAJ   CAJ  CAH  CAL   180.00   0.0  0
 R14  CONST_95   HAS   CAS  CBS  CAM   180.00   0.0  0
 R14  CONST_96   HAT   CAT  CBT  CAN   180.00   0.0  0
 R14  CONST_97   HAU   CAU  CBW  CAO     0.00   0.0  0
 R14  CONST_98   HAM   CAM  CBS  CAS   180.00   0.0  0
 R14  CONST_99   HAN   CAN  CBT  CAT   180.00   0.0  0
 R14  CONST_100  HAP   CAP  CBX  CAU     0.00   0.0  0
 R14  CONST_101  HAO   CAO  CBW  CAU     0.00   0.0  0
 R14  CONST_102  HAV   CAV  CBU  NBF   180.00   0.0  0
 R14  CONST_103  HAW   CAW  CBV  NBG   180.00   0.0  0
 R14  CONST_104  HAG   CAG  CAI  CBO   180.00   0.0  0
 R14  CONST_105  HAH   CAH  CAJ  CBP   180.00   0.0  0
 R14  CONST_106  CBM   NBK  CBO  CAI   180.00   0.0  0
 R14  CONST_107  CBN   NBL  CBP  CAJ   180.00   0.0  0
 R14  CONST_108  CBM   NBK  CBO  CAQ     0.00   0.0  0
 R14  CONST_109  CBN   NBL  CBP  CAR     0.00   0.0  0
 R14  CONST_110  HNBK  NBK  CBO  CAI     0.00   0.0  0
 R14  CONST_111  HNBL  NBL  CBP  CAJ     0.00   0.0  0
 R14  CONST_112  CBO   NBK  CBM  OAE     0.00   0.0  0
 R14  CONST_113  CBP   NBL  CBN  OAF     0.00   0.0  0
 R14  CONST_114  CBO   NBK  CBM  CBB   180.00   0.0  0
 R14  CONST_115  CBP   NBL  CBN  CBC   180.00   0.0  0
 R14  Var_01     CAY   NCA  CAX  CAA   156.95  30.0  3
 R14  Var_02     CAX   NCA  CAY  CAB   -77.18  30.0  3
 R14  Var_03     CBA   NCB  CAZ  CAC    80.05  30.0  3
 R14  Var_04     CAZ   NCB  CBA  CAD  -156.15  30.0  2
 R14  Var_05     CBD   CBB  CBM  OAE   -28.70  30.0  3
 R14  Var_06     CBE   CBC  CBN  OAF    -2.02  30.0  1
 R14  Var_07     CBB   CBD  NCA  CAX   150.52  30.0  2
 R14  Var_08     CBC   CBE  NCB  CAZ    79.61  30.0  3
 R14  Var_09     NCA   CBD  CBB  CBM   176.47  30.0  3
 R14  Var_10     NCB   CBE  CBC  CBN   179.53  30.0  2
 R14  Var_11     HAA   CAA  CAX  NCA  -178.75  30.0  3
 R14  Var_12     HAB   CAB  CAY  NCA  -177.54  30.0  3
 R14  Var_13     HAC   CAC  CAZ  NCB  -179.55  30.0  3
 R14  Var_14     HAD   CAD  CBA  NCB   -62.56  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
 R14  plan-1  CAW   0.020
 R14  plan-1  NBG   0.020
 R14  plan-1  NBI   0.020
 R14  plan-1  CBR   0.020
 R14  plan-1  CBT   0.020
 R14  plan-1  CBV   0.020
 R14  plan-1  NCD   0.020
 R14  plan-1  HAW   0.020
 R14  plan-2  CAV   0.020
 R14  plan-2  NBF   0.020
 R14  plan-2  NBH   0.020
 R14  plan-2  CBQ   0.020
 R14  plan-2  CBS   0.020
 R14  plan-2  CBU   0.020
 R14  plan-2  NCC   0.020
 R14  plan-2  HAV   0.020
 R14  plan-3  CAH   0.020
 R14  plan-3  CAJ   0.020
 R14  plan-3  CAL   0.020
 R14  plan-3  CAR   0.020
 R14  plan-3  CBP   0.020
 R14  plan-3  CBR   0.020
 R14  plan-3  CBV   0.020
 R14  plan-3  HAH   0.020
 R14  plan-3  HAJ   0.020
 R14  plan-3  HAL   0.020
 R14  plan-3  HAR   0.020
 R14  plan-3  NBL   0.020
 R14  plan-4  CAG   0.020
 R14  plan-4  CAI   0.020
 R14  plan-4  CAK   0.020
 R14  plan-4  CAQ   0.020
 R14  plan-4  NBK   0.020
 R14  plan-4  CBO   0.020
 R14  plan-4  CBQ   0.020
 R14  plan-4  CBU   0.020
 R14  plan-4  HAG   0.020
 R14  plan-4  HAI   0.020
 R14  plan-4  HAK   0.020
 R14  plan-4  HAQ   0.020
 R14  plan-5  CAM   0.020
 R14  plan-5  CAN   0.020
 R14  plan-5  CAO   0.020
 R14  plan-5  CAP   0.020
 R14  plan-5  CAS   0.020
 R14  plan-5  CAT   0.020
 R14  plan-5  CAU   0.020
 R14  plan-5  NBJ   0.020
 R14  plan-5  CBS   0.020
 R14  plan-5  CBT   0.020
 R14  plan-5  CBW   0.020
 R14  plan-5  CBX   0.020
 R14  plan-5  CBY   0.020
 R14  plan-5  CBZ   0.020
 R14  plan-5  NCC   0.020
 R14  plan-5  NCD   0.020
 R14  plan-5  HAM   0.020
 R14  plan-5  HAN   0.020
 R14  plan-5  HAO   0.020
 R14  plan-5  HAP   0.020
 R14  plan-5  HAS   0.020
 R14  plan-5  HAT   0.020
 R14  plan-5  HAU   0.020
 R14  plan-6  OAE   0.020
 R14  plan-6  CBB   0.020
 R14  plan-6  NBK   0.020
 R14  plan-6  CBM   0.020
 R14  plan-6  CBO   0.020
 R14  plan-6  HNBK  0.020
 R14  plan-7  OAF   0.020
 R14  plan-7  CBC   0.020
 R14  plan-7  CBN   0.020
 R14  plan-7  CBP   0.020
 R14  plan-7  HNBL  0.020
 R14  plan-7  NBL   0.020

