# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 10:33:41 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)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
 0DX  0DX  4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone  ligand  126  60  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0DX
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
 0DX  CAA   C  CH3   0  -0.517   12.3987  -3.3606   0.1864
 0DX  OAE   O  O     0  -0.433   -0.0398   3.9798  -1.4484
 0DX  OAF   O  O     0  -0.433    0.0974  -3.9480   1.1268
 0DX  OAG   O  O     0  -0.469    3.7906   1.6292  -1.0614
 0DX  OAH   O  O     0  -0.470   -3.7278  -1.5894   0.7673
 0DX  CAI   C  CR16  0  -0.435   -1.6179   1.8409  -0.6437
 0DX  CAJ   C  CR16  0  -0.436    1.6736  -1.8199   0.2876
 0DX  CAK   C  CH2   0  -0.499    6.0136  -1.9146  -0.1001
 0DX  CAL   C  CH2   0  -0.498   -5.9610   1.9085  -0.2116
 0DX  CAM   C  CH2   0  -0.462    3.0957   4.7980  -0.5643
 0DX  CAN   C  CH2   0  -0.463   -3.0949  -4.7838   0.4662
 0DX  CAO   C  CH2   0  -0.259    4.5229  -2.1019   0.1312
 0DX  CAP   C  CH2   0  -0.258   -4.4760   2.1213  -0.4553
 0DX  CAQ   C  CH2   0  -0.251    6.7831  -3.1556   0.3307
 0DX  CAR   C  CH2   0  -0.252   -6.7596   3.1692  -0.5123
 0DX  CAS   C  CH2   0  -0.257    3.8891   6.0006  -1.0564
 0DX  CAT   C  CH2   0  -0.257   -3.8856  -5.9233   1.0961
 0DX  CAU   C  CH2   0  -0.284   10.2709  -4.3757  -0.2403
 0DX  CAV   C  CH2   0  -0.282   10.3807  -2.0816   0.3511
 0DX  CAW   C  CH2   0  -0.280  -10.0888   2.5579   1.1086
 0DX  CAX   C  CH2   0  -0.284  -10.4289   3.7928  -0.8919
 0DX  CAY   C  CH2   0  -0.188    6.1612   8.4234   0.6537
 0DX  CAZ   C  CH2   0  -0.186    4.2737   8.1724   1.9787
 0DX  CBA   C  CH2   0  -0.189   -6.3432  -8.3948  -0.2432
 0DX  CBB   C  CH2   0  -0.186   -4.5800  -8.2722  -1.7453
 0DX  CBC   C  CH2   0  -0.286    8.8125  -4.4077   0.1724
 0DX  CBD   C  CH2   0  -0.292    8.9203  -2.1109   0.7604
 0DX  CBE   C  CH2   0  -0.294   -8.5991   2.8265   1.0190
 0DX  CBF   C  CH2   0  -0.286   -8.9387   4.0595  -0.9786
 0DX  CBG   C  CH2   0  -0.304    5.4780   7.7038  -0.4926
 0DX  CBH   C  CH2   0  -0.309    3.5521   7.4378   0.8642
 0DX  CBI   C  CH2   0  -0.304   -5.5495  -7.6154   0.7870
 0DX  CBJ   C  CH2   0  -0.310   -3.7496  -7.4800  -0.7525
 0DX  CBK   C  CH2   0  -0.308    2.6441   3.9378  -1.7377
 0DX  CBL   C  CH2   0  -0.306   -2.5679  -3.8562   1.5528
 0DX  NBM   N  NH1   0  -0.704    3.8110  -0.8962  -0.2263
 0DX  NBN   N  NH1   0  -0.705   -3.7547   0.9110  -0.1324
 0DX  CBO   C  CR6   0   0.388    2.4819  -0.7374  -0.1561
 0DX  CBP   C  CR6   0   0.389   -2.4253   0.7580  -0.2000
 0DX  CBQ   C  CR6   0   0.570    0.5019   2.9242  -1.1889
 0DX  CBR   C  CR6   0   0.569   -0.4425  -2.8918   0.8663
 0DX  CBS   C  CR6   0   0.601    2.5705   1.6228  -0.9639
 0DX  CBT   C  CR6   0   0.601   -2.5090  -1.5868   0.6523
 0DX  CBU   C  CR66  0  -0.150   -0.2583   1.7424  -0.7355
 0DX  CBV   C  CR66  0  -0.149    0.3149  -1.7191   0.3858
 0DX  CBW   C  CR66  0  -0.257    1.8215   0.4625  -0.5049
 0DX  CBX   C  CR66  0  -0.258   -1.7640  -0.4392   0.1565
 0DX  CBY   C  C     0   0.301    0.4182   0.5499  -0.3998
 0DX  CBZ   C  C     0   0.302   -0.3613  -0.5276   0.0474
 0DX  NCA   N  NT    0  -0.411   10.9950  -3.3815   0.5243
 0DX  NCB   N  NT    0  -0.411  -10.8421   3.6273   0.4867
 0DX  OCC   O  O2    0  -0.485    5.2270   9.0837   1.4796
 0DX  OCD   O  O2    0  -0.485   -5.4972  -9.1282  -1.1011
 0DX  NCE   N  NT    0  -0.424    8.1925  -3.1073  -0.0041
 0DX  NCF   N  NT    0  -0.426   -8.1896   2.9789  -0.3651
 0DX  NCG   N  NT    0  -0.427    4.5107   6.7492   0.0185
 0DX  NCH   N  NT    0  -0.426   -4.6160  -6.7187   0.1296
 0DX  NCI   N  NR6   0  -0.614    1.8670   2.7740  -1.3048
 0DX  NCJ   N  NR6   0  -0.614   -1.8021  -2.7273   1.0200
 0DX  HAA   H  HCH3  0   0.190   12.5876  -3.1048  -0.8679
 0DX  HAAA  H  HCH3  0   0.232   12.9206  -2.6277   0.8040
 0DX  HAAB  H  HCH3  0   0.232   12.8455  -4.3376   0.3779
 0DX  HAB   H  HCH3  0   0.190  -12.6085   2.5007   0.0839
 0DX  HABA  H  HCH3  0   0.231  -12.5544   3.3338   1.6461
 0DX  HABB  H  HCH3  0   0.231  -12.8072   4.2582   0.1667
 0DX  HAI   H  HCR6  0   0.297   -2.0890   2.7734  -0.9205
 0DX  HAJ   H  HCR6  0   0.298    2.1434  -2.7527   0.5648
 0DX  HAK   H  HCH2  0   0.240    6.2024  -1.7210  -1.1594
 0DX  HAKA  H  HCH2  0   0.243    6.3493  -1.0346   0.4551
 0DX  HAL   H  HCH2  0   0.239   -6.3265   1.0934  -0.8422
 0DX  HALA  H  HCH2  0   0.243   -6.1020   1.5998   0.8276
 0DX  HAM   H  HCH2  0   0.237    3.7237   4.2095   0.1085
 0DX  HAMA  H  HCH2  0   0.241    2.2192   5.1161   0.0045
 0DX  HAN   H  HCH2  0   0.242   -2.2580  -5.1664  -0.1220
 0DX  HANA  H  HCH2  0   0.237   -3.7476  -4.2312  -0.2135
 0DX  HAO   H  HCH2  0   0.238    4.1653  -2.9481  -0.4649
 0DX  HAOA  H  HCH2  0   0.237    4.3438  -2.3563   1.1820
 0DX  HAP   H  HCH2  0   0.238   -4.3081   2.4019  -1.5007
 0DX  HAPA  H  HCH2  0   0.238   -4.1194   2.9554   0.1590
 0DX  HAQ   H  HCH2  0   0.193    6.6290  -3.3259   1.4109
 0DX  HAQA  H  HCH2  0   0.232    6.3531  -4.0234  -0.1790
 0DX  HAR   H  HCH2  0   0.194   -6.3918   3.9993   0.1162
 0DX  HARA  H  HCH2  0   0.233   -6.5686   3.4641  -1.5483
 0DX  HAS   H  HCH2  0   0.232    4.6910   5.6440  -1.7104
 0DX  HASA  H  HCH2  0   0.195    3.2439   6.6437  -1.6802
 0DX  HAT   H  HCH2  0   0.195   -3.2119  -6.5463   1.7106
 0DX  HATA  H  HCH2  0   0.231   -4.6189  -5.4930   1.7854
 0DX  HAU   H  HCH2  0   0.234   10.7116  -5.3593  -0.0603
 0DX  HAUA  H  HCH2  0   0.187   10.3380  -4.1831  -1.3260
 0DX  HAV   H  HCH2  0   0.187   10.4535  -1.7345  -0.6951
 0DX  HAVA  H  HCH2  0   0.235   10.9083  -1.3494   0.9673
 0DX  HAW   H  HCH2  0   0.187  -10.3079   1.5808   0.6428
 0DX  HAWA  H  HCH2  0   0.234  -10.3749   2.4826   2.1606
 0DX  HAX   H  HCH2  0   0.234  -10.9709   4.6352  -1.3292
 0DX  HAXA  H  HCH2  0   0.187  -10.6702   2.9022  -1.4991
 0DX  HAY   H  HCH2  0   0.199    6.7470   7.7004   1.2391
 0DX  HAYA  H  HCH2  0   0.235    6.8478   9.1780   0.2665
 0DX  HAZ   H  HCH2  0   0.236    3.5588   8.7406   2.5755
 0DX  HAZA  H  HCH2  0   0.199    4.7562   7.4378   2.6394
 0DX  HBA   H  HCH2  0   0.236   -7.0048  -9.1071   0.2528
 0DX  HBAA  H  HCH2  0   0.199   -6.9677  -7.6995  -0.8219
 0DX  HBB   H  HCH2  0   0.199   -5.1092  -7.5738  -2.4092
 0DX  HBBA  H  HCH2  0   0.236   -3.9293  -8.8932  -2.3624
 0DX  HBC   H  HCH2  0   0.236    8.2837  -5.1414  -0.4406
 0DX  HBCA  H  HCH2  0   0.189    8.7429  -4.7520   1.2192
 0DX  HBD   H  HCH2  0   0.189    8.8471  -2.3038   1.8454
 0DX  HBDA  H  HCH2  0   0.240    8.4980  -1.1214   0.5802
 0DX  HBE   H  HCH2  0   0.190   -8.3550   3.7254   1.6121
 0DX  HBEA  H  HCH2  0   0.240   -8.0677   1.9890   1.4732
 0DX  HBF   H  HCH2  0   0.236   -8.6536   4.1405  -2.0301
 0DX  HBFA  H  HCH2  0   0.189   -8.7150   5.0313  -0.5055
 0DX  HBG   H  HCH2  0   0.195    5.0075   8.4447  -1.1628
 0DX  HBGA  H  HCH2  0   0.241    6.2328   7.1744  -1.0795
 0DX  HBH   H  HCH2  0   0.244    2.8689   6.7218   1.3248
 0DX  HBHA  H  HCH2  0   0.195    2.9363   8.1487   0.2853
 0DX  HBI   H  HCH2  0   0.241   -6.2427  -7.0322   1.3984
 0DX  HBIA  H  HCH2  0   0.195   -5.0339  -8.3196   1.4637
 0DX  HBJ   H  HCH2  0   0.195   -3.0920  -8.1634  -0.1862
 0DX  HBJA  H  HCH2  0   0.245   -3.1027  -6.8059  -1.3172
 0DX  HBK   H  HCH2  0   0.267    2.0282   4.5158  -2.4230
 0DX  HBKA  H  HCH2  0   0.267    3.5027   3.5801  -2.3008
 0DX  HBL   H  HCH2  0   0.266   -3.3919  -3.4545   2.1379
 0DX  HBLA  H  HCH2  0   0.267   -1.9215  -4.3990   2.2392
 0DX  HNBM  H  HNH1  0   0.417    4.3395  -0.0913  -0.5296
 0DX  HNBN  H  HNH1  0   0.417   -4.2754   0.1086   0.1912
 0DX  CAB   C  CH3   0  -0.517  -12.2659   3.4135   0.5964

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
 0DX  NCA  CAA   single    1.444  0.020  1.444
 0DX  CAA  HAA   single    0.970  0.020  1.090
 0DX  CAA  HAAA  single    0.970  0.020  1.090
 0DX  CAA  HAAB  single    0.970  0.020  1.090
 0DX  CAB  NCB   single    1.444  0.020  1.444
 0DX  CAB  HAB   single    0.970  0.020  1.090
 0DX  CAB  HABA  single    0.970  0.020  1.090
 0DX  CAB  HABB  single    0.970  0.020  1.090
 0DX  OAE  CBQ   double    1.215  0.020  1.215
 0DX  CBR  OAF   double    1.215  0.020  1.215
 0DX  CBS  OAG   double    1.224  0.020  1.224
 0DX  OAH  CBT   double    1.224  0.020  1.224
 0DX  CBP  CAI   aromatic  1.422  0.020  1.422
 0DX  CAI  CBU   aromatic  1.366  0.020  1.366
 0DX  CAI  HAI   single    0.930  0.020  1.080
 0DX  CBV  CAJ   aromatic  1.366  0.020  1.366
 0DX  CAJ  CBO   aromatic  1.422  0.020  1.422
 0DX  CAJ  HAJ   single    0.930  0.020  1.080
 0DX  CAO  CAK   single    1.520  0.020  1.520
 0DX  CAK  CAQ   single    1.522  0.020  1.522
 0DX  CAK  HAK   single    0.970  0.020  1.090
 0DX  CAK  HAKA  single    0.970  0.020  1.090
 0DX  CAR  CAL   single    1.522  0.020  1.522
 0DX  CAL  CAP   single    1.520  0.020  1.520
 0DX  CAL  HAL   single    0.970  0.020  1.090
 0DX  CAL  HALA  single    0.970  0.020  1.090
 0DX  CBK  CAM   single    1.523  0.020  1.523
 0DX  CAM  CAS   single    1.523  0.020  1.523
 0DX  CAM  HAM   single    0.970  0.020  1.090
 0DX  CAM  HAMA  single    0.970  0.020  1.090
 0DX  CAN  CAT   single    1.523  0.020  1.523
 0DX  CAN  CBL   single    1.523  0.020  1.523
 0DX  CAN  HAN   single    0.970  0.020  1.090
 0DX  CAN  HANA  single    0.970  0.020  1.090
 0DX  NBM  CAO   single    1.445  0.020  1.445
 0DX  CAO  HAO   single    0.970  0.020  1.090
 0DX  CAO  HAOA  single    0.970  0.020  1.090
 0DX  CAP  NBN   single    1.445  0.020  1.445
 0DX  CAP  HAP   single    0.970  0.020  1.090
 0DX  CAP  HAPA  single    0.970  0.020  1.090
 0DX  CAQ  NCE   single    1.449  0.020  1.449
 0DX  CAQ  HAQ   single    0.970  0.020  1.090
 0DX  CAQ  HAQA  single    0.970  0.020  1.090
 0DX  NCF  CAR   single    1.450  0.020  1.450
 0DX  CAR  HAR   single    0.970  0.020  1.090
 0DX  CAR  HARA  single    0.970  0.020  1.090
 0DX  CAS  NCG   single    1.450  0.020  1.450
 0DX  CAS  HAS   single    0.970  0.020  1.090
 0DX  CAS  HASA  single    0.970  0.020  1.090
 0DX  NCH  CAT   single    1.449  0.020  1.449
 0DX  CAT  HAT   single    0.970  0.020  1.090
 0DX  CAT  HATA  single    0.970  0.020  1.090
 0DX  CBC  CAU   single    1.516  0.020  1.516
 0DX  CAU  NCA   single    1.448  0.020  1.448
 0DX  CAU  HAU   single    0.970  0.020  1.090
 0DX  CAU  HAUA  single    0.970  0.020  1.090
 0DX  CBD  CAV   single    1.517  0.020  1.517
 0DX  NCA  CAV   single    1.448  0.020  1.448
 0DX  CAV  HAV   single    0.970  0.020  1.090
 0DX  CAV  HAVA  single    0.970  0.020  1.090
 0DX  NCB  CAW   single    1.448  0.020  1.448
 0DX  CAW  CBE   single    1.516  0.020  1.516
 0DX  CAW  HAW   single    0.970  0.020  1.090
 0DX  CAW  HAWA  single    0.970  0.020  1.090
 0DX  CAX  NCB   single    1.449  0.020  1.449
 0DX  CAX  CBF   single    1.516  0.020  1.516
 0DX  CAX  HAX   single    0.970  0.020  1.090
 0DX  CAX  HAXA  single    0.970  0.020  1.090
 0DX  CBG  CAY   single    1.516  0.020  1.516
 0DX  CAY  OCC   single    1.411  0.020  1.411
 0DX  CAY  HAY   single    0.970  0.020  1.090
 0DX  CAY  HAYA  single    0.970  0.020  1.090
 0DX  CBH  CAZ   single    1.517  0.020  1.517
 0DX  CAZ  OCC   single    1.410  0.020  1.410
 0DX  CAZ  HAZ   single    0.970  0.020  1.090
 0DX  CAZ  HAZA  single    0.970  0.020  1.090
 0DX  CBA  CBI   single    1.516  0.020  1.516
 0DX  CBA  OCD   single    1.411  0.020  1.411
 0DX  CBA  HBA   single    0.970  0.020  1.090
 0DX  CBA  HBAA  single    0.970  0.020  1.090
 0DX  OCD  CBB   single    1.410  0.020  1.410
 0DX  CBB  CBJ   single    1.518  0.020  1.518
 0DX  CBB  HBB   single    0.970  0.020  1.090
 0DX  CBB  HBBA  single    0.970  0.020  1.090
 0DX  CBC  NCE   single    1.451  0.020  1.451
 0DX  CBC  HBC   single    0.970  0.020  1.090
 0DX  CBC  HBCA  single    0.970  0.020  1.090
 0DX  NCE  CBD   single    1.451  0.020  1.451
 0DX  CBD  HBD   single    0.970  0.020  1.090
 0DX  CBD  HBDA  single    0.970  0.020  1.090
 0DX  NCF  CBE   single    1.451  0.020  1.451
 0DX  CBE  HBE   single    0.970  0.020  1.090
 0DX  CBE  HBEA  single    0.970  0.020  1.090
 0DX  CBF  NCF   single    1.451  0.020  1.451
 0DX  CBF  HBF   single    0.970  0.020  1.090
 0DX  CBF  HBFA  single    0.970  0.020  1.090
 0DX  NCG  CBG   single    1.452  0.020  1.452
 0DX  CBG  HBG   single    0.970  0.020  1.090
 0DX  CBG  HBGA  single    0.970  0.020  1.090
 0DX  NCG  CBH   single    1.452  0.020  1.452
 0DX  CBH  HBH   single    0.970  0.020  1.090
 0DX  CBH  HBHA  single    0.970  0.020  1.090
 0DX  CBI  NCH   single    1.452  0.020  1.452
 0DX  CBI  HBI   single    0.970  0.020  1.090
 0DX  CBI  HBIA  single    0.970  0.020  1.090
 0DX  NCH  CBJ   single    1.452  0.020  1.452
 0DX  CBJ  HBJ   single    0.970  0.020  1.090
 0DX  CBJ  HBJA  single    0.970  0.020  1.090
 0DX  NCI  CBK   single    1.465  0.020  1.465
 0DX  CBK  HBK   single    0.970  0.020  1.090
 0DX  CBK  HBKA  single    0.970  0.020  1.090
 0DX  NCJ  CBL   single    1.464  0.020  1.464
 0DX  CBL  HBL   single    0.970  0.020  1.090
 0DX  CBL  HBLA  single    0.970  0.020  1.090
 0DX  CBO  NBM   single    1.340  0.020  1.340
 0DX  NBM  HNBM  single    0.860  0.020  1.020
 0DX  NBN  CBP   single    1.340  0.020  1.340
 0DX  NBN  HNBN  single    0.860  0.020  1.020
 0DX  CBW  CBO   aromatic  1.413  0.020  1.413
 0DX  CBP  CBX   aromatic  1.413  0.020  1.413
 0DX  CBU  CBQ   single    1.476  0.020  1.476
 0DX  CBQ  NCI   single    1.378  0.020  1.378
 0DX  NCJ  CBR   single    1.378  0.020  1.378
 0DX  CBR  CBV   single    1.476  0.020  1.476
 0DX  NCI  CBS   single    1.392  0.020  1.392
 0DX  CBW  CBS   single    1.455  0.020  1.455
 0DX  CBT  CBX   single    1.455  0.020  1.455
 0DX  CBT  NCJ   single    1.391  0.020  1.391
 0DX  CBU  CBY   aromatic  1.412  0.020  1.412
 0DX  CBZ  CBV   aromatic  1.411  0.020  1.411
 0DX  CBY  CBW   aromatic  1.410  0.020  1.410
 0DX  CBX  CBZ   aromatic  1.410  0.020  1.410
 0DX  CBZ  CBY   aromatic  1.403  0.020  1.403

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
 0DX  HAAB  CAA  HAAA  107.83  3.000
 0DX  HAAB  CAA  HAA   107.80  3.000
 0DX  HAAA  CAA  HAA   107.68  3.000
 0DX  HAAB  CAA  NCA   110.12  3.000
 0DX  HAAA  CAA  NCA   110.01  3.000
 0DX  HAA   CAA  NCA   113.22  3.000
 0DX  HAI   CAI  CBU   118.61  3.000
 0DX  HAI   CAI  CBP   119.31  3.000
 0DX  CBU   CAI  CBP   122.08  3.000
 0DX  HAJ   CAJ  CBV   118.54  3.000
 0DX  HAJ   CAJ  CBO   119.34  3.000
 0DX  CBV   CAJ  CBO   122.12  3.000
 0DX  HAKA  CAK  HAK   107.24  3.000
 0DX  HAKA  CAK  CAQ   110.93  3.000
 0DX  HAK   CAK  CAQ   109.35  3.000
 0DX  HAKA  CAK  CAO   108.85  3.000
 0DX  HAK   CAK  CAO   109.79  3.000
 0DX  CAQ   CAK  CAO   110.62  3.000
 0DX  HALA  CAL  HAL   107.14  3.000
 0DX  HALA  CAL  CAR   110.73  3.000
 0DX  HAL   CAL  CAR   109.15  3.000
 0DX  HALA  CAL  CAP   108.54  3.000
 0DX  HAL   CAL  CAP   109.79  3.000
 0DX  CAR   CAL  CAP   111.41  3.000
 0DX  HAMA  CAM  HAM   107.31  3.000
 0DX  HAMA  CAM  CBK   109.13  3.000
 0DX  HAM   CAM  CBK   109.92  3.000
 0DX  HAMA  CAM  CAS   110.88  3.000
 0DX  HAM   CAM  CAS   108.96  3.000
 0DX  CBK   CAM  CAS   110.59  3.000
 0DX  HANA  CAN  HAN   107.46  3.000
 0DX  HANA  CAN  CBL   110.04  3.000
 0DX  HAN   CAN  CBL   109.42  3.000
 0DX  HANA  CAN  CAT   109.00  3.000
 0DX  HAN   CAN  CAT   111.00  3.000
 0DX  CBL   CAN  CAT   109.89  3.000
 0DX  HAOA  CAO  HAO   106.81  3.000
 0DX  HAOA  CAO  NBM   110.51  3.000
 0DX  HAO   CAO  NBM   110.43  3.000
 0DX  HAOA  CAO  CAK   109.56  3.000
 0DX  HAO   CAO  CAK   109.43  3.000
 0DX  NBM   CAO  CAK   110.04  3.000
 0DX  HAPA  CAP  HAP   106.87  3.000
 0DX  HAPA  CAP  NBN   110.48  3.000
 0DX  HAP   CAP  NBN   110.56  3.000
 0DX  HAPA  CAP  CAL   109.55  3.000
 0DX  HAP   CAP  CAL   109.79  3.000
 0DX  NBN   CAP  CAL   109.55  3.000
 0DX  HAQA  CAQ  HAQ   106.17  3.000
 0DX  HAQA  CAQ  NCE   107.51  3.000
 0DX  HAQ   CAQ  NCE   111.51  3.000
 0DX  HAQA  CAQ  CAK   108.42  3.000
 0DX  HAQ   CAQ  CAK   109.39  3.000
 0DX  NCE   CAQ  CAK   113.51  3.000
 0DX  HARA  CAR  HAR   106.16  3.000
 0DX  HARA  CAR  NCF   107.68  3.000
 0DX  HAR   CAR  NCF   111.67  3.000
 0DX  HARA  CAR  CAL   108.58  3.000
 0DX  HAR   CAR  CAL   109.60  3.000
 0DX  NCF   CAR  CAL   112.87  3.000
 0DX  HASA  CAS  HAS   106.28  3.000
 0DX  HASA  CAS  NCG   111.63  3.000
 0DX  HAS   CAS  NCG   107.29  3.000
 0DX  HASA  CAS  CAM   109.76  3.000
 0DX  HAS   CAS  CAM   108.52  3.000
 0DX  NCG   CAS  CAM   113.06  3.000
 0DX  HATA  CAT  HAT   106.27  3.000
 0DX  HATA  CAT  NCH   107.34  3.000
 0DX  HAT   CAT  NCH   111.65  3.000
 0DX  HATA  CAT  CAN   108.30  3.000
 0DX  HAT   CAT  CAN   109.60  3.000
 0DX  NCH   CAT  CAN   113.35  3.000
 0DX  HAUA  CAU  HAU   107.12  3.000
 0DX  HAUA  CAU  NCA   111.64  3.000
 0DX  HAU   CAU  NCA   109.23  3.000
 0DX  HAUA  CAU  CBC   109.25  3.000
 0DX  HAU   CAU  CBC   108.91  3.000
 0DX  NCA   CAU  CBC   110.59  3.000
 0DX  HAVA  CAV  HAV   106.96  3.000
 0DX  HAVA  CAV  NCA   109.22  3.000
 0DX  HAV   CAV  NCA   111.56  3.000
 0DX  HAVA  CAV  CBD   109.00  3.000
 0DX  HAV   CAV  CBD   108.97  3.000
 0DX  NCA   CAV  CBD   111.02  3.000
 0DX  HAWA  CAW  HAW   107.04  3.000
 0DX  HAWA  CAW  NCB   109.15  3.000
 0DX  HAW   CAW  NCB   111.65  3.000
 0DX  HAWA  CAW  CBE   109.04  3.000
 0DX  HAW   CAW  CBE   109.07  3.000
 0DX  NCB   CAW  CBE   110.78  3.000
 0DX  HAXA  CAX  HAX   107.05  3.000
 0DX  HAXA  CAX  NCB   111.63  3.000
 0DX  HAX   CAX  NCB   109.11  3.000
 0DX  HAXA  CAX  CBF   108.97  3.000
 0DX  HAX   CAX  CBF   109.21  3.000
 0DX  NCB   CAX  CBF   110.78  3.000
 0DX  HAYA  CAY  HAY   107.97  3.000
 0DX  HAYA  CAY  OCC   107.51  3.000
 0DX  HAY   CAY  OCC   110.42  3.000
 0DX  HAYA  CAY  CBG   110.08  3.000
 0DX  HAY   CAY  CBG   109.30  3.000
 0DX  OCC   CAY  CBG   111.49  3.000
 0DX  HAZA  CAZ  HAZ   107.87  3.000
 0DX  HAZA  CAZ  OCC   110.35  3.000
 0DX  HAZ   CAZ  OCC   107.46  3.000
 0DX  HAZA  CAZ  CBH   109.06  3.000
 0DX  HAZ   CAZ  CBH   110.02  3.000
 0DX  OCC   CAZ  CBH   111.99  3.000
 0DX  HBAA  CBA  HBA   107.92  3.000
 0DX  HBAA  CBA  OCD   110.45  3.000
 0DX  HBA   CBA  OCD   107.50  3.000
 0DX  HBAA  CBA  CBI   109.26  3.000
 0DX  HBA   CBA  CBI   110.13  3.000
 0DX  OCD   CBA  CBI   111.50  3.000
 0DX  HBBA  CBB  HBB   107.89  3.000
 0DX  HBBA  CBB  OCD   107.51  3.000
 0DX  HBB   CBB  OCD   110.39  3.000
 0DX  HBBA  CBB  CBJ   109.93  3.000
 0DX  HBB   CBB  CBJ   109.07  3.000
 0DX  OCD   CBB  CBJ   111.96  3.000
 0DX  HBCA  CBC  HBC   106.98  3.000
 0DX  HBCA  CBC  NCE   111.58  3.000
 0DX  HBC   CBC  NCE   109.07  3.000
 0DX  HBCA  CBC  CAU   108.98  3.000
 0DX  HBC   CBC  CAU   109.09  3.000
 0DX  NCE   CBC  CAU   111.03  3.000
 0DX  HBDA  CBD  HBD   107.16  3.000
 0DX  HBDA  CBD  NCE   109.97  3.000
 0DX  HBD   CBD  NCE   111.37  3.000
 0DX  HBDA  CBD  CAV   108.09  3.000
 0DX  HBD   CBD  CAV   109.41  3.000
 0DX  NCE   CBD  CAV   110.72  3.000
 0DX  HBEA  CBE  HBE   107.08  3.000
 0DX  HBEA  CBE  NCF   109.89  3.000
 0DX  HBE   CBE  NCF   111.37  3.000
 0DX  HBEA  CBE  CAW   108.54  3.000
 0DX  HBE   CBE  CAW   109.25  3.000
 0DX  NCF   CBE  CAW   110.61  3.000
 0DX  HBFA  CBF  HBF   107.12  3.000
 0DX  HBFA  CBF  NCF   111.71  3.000
 0DX  HBF   CBF  NCF   109.12  3.000
 0DX  HBFA  CBF  CAX   109.24  3.000
 0DX  HBF   CBF  CAX   108.93  3.000
 0DX  NCF   CBF  CAX   110.62  3.000
 0DX  HBGA  CBG  HBG   107.06  3.000
 0DX  HBGA  CBG  NCG   109.31  3.000
 0DX  HBG   CBG  NCG   111.77  3.000
 0DX  HBGA  CBG  CAY   108.95  3.000
 0DX  HBG   CBG  CAY   109.41  3.000
 0DX  NCG   CBG  CAY   110.25  3.000
 0DX  HBHA  CBH  HBH   107.12  3.000
 0DX  HBHA  CBH  NCG   111.59  3.000
 0DX  HBH   CBH  NCG   110.36  3.000
 0DX  HBHA  CBH  CAZ   109.78  3.000
 0DX  HBH   CBH  CAZ   107.78  3.000
 0DX  NCG   CBH  CAZ   110.08  3.000
 0DX  HBIA  CBI  HBI   107.07  3.000
 0DX  HBIA  CBI  NCH   111.79  3.000
 0DX  HBI   CBI  NCH   109.36  3.000
 0DX  HBIA  CBI  CBA   109.44  3.000
 0DX  HBI   CBI  CBA   108.81  3.000
 0DX  NCH   CBI  CBA   110.27  3.000
 0DX  HBJA  CBJ  HBJ   107.12  3.000
 0DX  HBJA  CBJ  NCH   110.12  3.000
 0DX  HBJ   CBJ  NCH   111.60  3.000
 0DX  HBJA  CBJ  CBB   107.95  3.000
 0DX  HBJ   CBJ  CBB   109.77  3.000
 0DX  NCH   CBJ  CBB   110.16  3.000
 0DX  HBKA  CBK  HBK   107.20  3.000
 0DX  HBKA  CBK  NCI   108.09  3.000
 0DX  HBK   CBK  NCI   107.93  3.000
 0DX  HBKA  CBK  CAM   110.53  3.000
 0DX  HBK   CBK  CAM   110.68  3.000
 0DX  NCI   CBK  CAM   112.23  3.000
 0DX  HBLA  CBL  HBL   107.16  3.000
 0DX  HBLA  CBL  NCJ   107.67  3.000
 0DX  HBL   CBL  NCJ   107.89  3.000
 0DX  HBLA  CBL  CAN   110.60  3.000
 0DX  HBL   CBL  CAN   110.29  3.000
 0DX  NCJ   CBL  CAN   113.01  3.000
 0DX  HNBM  NBM  CBO   116.12  3.000
 0DX  HNBM  NBM  CAO   118.79  3.000
 0DX  CBO   NBM  CAO   125.06  3.000
 0DX  HNBN  NBN  CBP   115.91  3.000
 0DX  HNBN  NBN  CAP   118.66  3.000
 0DX  CBP   NBN  CAP   125.41  3.000
 0DX  CBW   CBO  NBM   123.44  3.000
 0DX  CBW   CBO  CAJ   117.24  3.000
 0DX  NBM   CBO  CAJ   119.33  3.000
 0DX  CBX   CBP  NBN   123.25  3.000
 0DX  CBX   CBP  CAI   117.27  3.000
 0DX  NBN   CBP  CAI   119.48  3.000
 0DX  NCI   CBQ  CBU   116.65  3.000
 0DX  NCI   CBQ  OAE   121.23  3.000
 0DX  CBU   CBQ  OAE   122.11  3.000
 0DX  NCJ   CBR  CBV   116.60  3.000
 0DX  CBV   CBR  OAF   122.17  3.000
 0DX  NCJ   CBR  OAF   121.23  3.000
 0DX  NCI   CBS  CBW   118.46  3.000
 0DX  CBW   CBS  OAG   122.85  3.000
 0DX  NCI   CBS  OAG   118.69  3.000
 0DX  NCJ   CBT  CBX   118.45  3.000
 0DX  NCJ   CBT  OAH   118.64  3.000
 0DX  CBX   CBT  OAH   122.91  3.000
 0DX  CBY   CBU  CBQ   120.17  3.000
 0DX  CBY   CBU  CAI   121.46  3.000
 0DX  CBQ   CBU  CAI   118.38  3.000
 0DX  CBZ   CBV  CBR   120.19  3.000
 0DX  CBZ   CBV  CAJ   121.44  3.000
 0DX  CBR   CBV  CAJ   118.37  3.000
 0DX  CBY   CBW  CBS   119.10  3.000
 0DX  CBY   CBW  CBO   119.95  3.000
 0DX  CBS   CBW  CBO   120.94  3.000
 0DX  CBZ   CBX  CBT   119.10  3.000
 0DX  CBZ   CBX  CBP   119.94  3.000
 0DX  CBT   CBX  CBP   120.96  3.000
 0DX  CBZ   CBY  CBW   121.95  3.000
 0DX  CBZ   CBY  CBU   117.28  3.000
 0DX  CBW   CBY  CBU   120.77  3.000
 0DX  CBY   CBZ  CBX   121.96  3.000
 0DX  CBY   CBZ  CBV   117.30  3.000
 0DX  CBX   CBZ  CBV   120.74  3.000
 0DX  CAV   NCA  CAU   109.94  3.000
 0DX  CAV   NCA  CAA   111.80  3.000
 0DX  CAU   NCA  CAA   111.87  3.000
 0DX  CAX   NCB  CAW   110.16  3.000
 0DX  CAX   NCB  CAB   111.74  3.000
 0DX  CAW   NCB  CAB   111.77  3.000
 0DX  CAZ   OCC  CAY   110.64  3.000
 0DX  CBB   OCD  CBA   110.63  3.000
 0DX  CBD   NCE  CBC   109.68  3.000
 0DX  CBD   NCE  CAQ   112.88  3.000
 0DX  CBC   NCE  CAQ   110.94  3.000
 0DX  CBF   NCF  CBE   109.62  3.000
 0DX  CBF   NCF  CAR   111.62  3.000
 0DX  CBE   NCF  CAR   112.88  3.000
 0DX  CBH   NCG  CBG   109.46  3.000
 0DX  CBH   NCG  CAS   113.18  3.000
 0DX  CBG   NCG  CAS   111.35  3.000
 0DX  CBJ   NCH  CBI   109.57  3.000
 0DX  CBJ   NCH  CAT   113.09  3.000
 0DX  CBI   NCH  CAT   111.16  3.000
 0DX  CBS   NCI  CBQ   124.77  3.000
 0DX  CBS   NCI  CBK   117.48  3.000
 0DX  CBQ   NCI  CBK   117.63  3.000
 0DX  CBT   NCJ  CBR   124.72  3.000
 0DX  CBT   NCJ  CBL   117.54  3.000
 0DX  CBR   NCJ  CBL   117.68  3.000
 0DX  HABB  CAB  HABA  107.70  3.000
 0DX  HABB  CAB  HAB   107.69  3.000
 0DX  HABA  CAB  HAB   107.74  3.000
 0DX  HABB  CAB  NCB   110.16  3.000
 0DX  HABA  CAB  NCB   110.15  3.000
 0DX  HAB   CAB  NCB   113.21  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
 0DX  CONST_01  CBZ   CBX  CBP  CAI     0.00   0.0  0
 0DX  CONST_02  CBW   CBY  CBU  CAI   180.00   0.0  0
 0DX  CONST_03  CBZ   CBY  CBU  CAI     0.00   0.0  0
 0DX  CONST_04  CBX   CBZ  CBV  CAJ   180.00   0.0  0
 0DX  CONST_05  CBY   CBZ  CBV  CAJ     0.00   0.0  0
 0DX  CONST_06  CBY   CBW  CBO  CAJ     0.00   0.0  0
 0DX  CONST_07  CBZ   CBV  CAJ  CBO     0.00   0.0  0
 0DX  CONST_08  CBU   CBY  CBW  CBO   180.00   0.0  0
 0DX  CONST_09  CBZ   CBY  CBW  CBO     0.00   0.0  0
 0DX  CONST_10  CBY   CBU  CAI  CBP     0.00   0.0  0
 0DX  CONST_11  CBV   CBZ  CBX  CBP   180.00   0.0  0
 0DX  CONST_12  CBY   CBZ  CBX  CBP     0.00   0.0  0
 0DX  CONST_13  CBX   CBP  CAI  CBU     0.00   0.0  0
 0DX  CONST_14  CBV   CBZ  CBY  CBU   180.00   0.0  0
 0DX  CONST_15  CBX   CBZ  CBY  CBU     0.00   0.0  0
 0DX  CONST_16  CBW   CBO  CAJ  CBV     0.00   0.0  0
 0DX  CONST_17  CBW   CBY  CBZ  CBV     0.00   0.0  0
 0DX  CONST_18  CBX   CBZ  CBY  CBW   180.00   0.0  0
 0DX  CONST_19  CBU   CBQ  NCI  CBS     0.00   0.0  0
 0DX  CONST_20  CBV   CBR  NCJ  CBT     0.00   0.0  0
 0DX  CONST_21  CBV   CAJ  CBO  NBM   180.00   0.0  0
 0DX  CONST_22  CBS   CBW  CBO  NBM     0.00   0.0  0
 0DX  CONST_23  CBY   CBW  CBO  NBM   180.00   0.0  0
 0DX  CONST_24  CBU   CAI  CBP  NBN   180.00   0.0  0
 0DX  CONST_25  CBT   CBX  CBP  NBN     0.00   0.0  0
 0DX  CONST_26  CBZ   CBX  CBP  NBN   180.00   0.0  0
 0DX  CONST_27  CBS   NCI  CBQ  OAE   180.00   0.0  0
 0DX  CONST_28  CBT   NCJ  CBR  OAF   180.00   0.0  0
 0DX  CONST_29  CBU   CBQ  NCI  CBK   180.00   0.0  0
 0DX  CONST_30  CBV   CBR  NCJ  CBL   180.00   0.0  0
 0DX  CONST_31  HAI   CAI  CBU  CBQ     0.00   0.0  0
 0DX  CONST_32  HAJ   CAJ  CBV  CBR     0.00   0.0  0
 0DX  CONST_33  CAP   NBN  CBP  CAI     0.00   0.0  0
 0DX  CONST_34  CAO   NBM  CBO  CAJ     0.00   0.0  0
 0DX  CONST_35  CBW   CBO  NBM  CAO   180.00   0.0  0
 0DX  CONST_36  CBX   CBP  NBN  CAP   180.00   0.0  0
 0DX  CONST_37  CBK   NCI  CBQ  OAE     0.00   0.0  0
 0DX  CONST_38  CBL   NCJ  CBR  OAF     0.00   0.0  0
 0DX  CONST_39  HNBN  NBN  CBP  CAI   180.00   0.0  0
 0DX  CONST_40  HNBM  NBM  CBO  CAJ   180.00   0.0  0
 0DX  Var_01    CBD   NCE  CBC  CAU   -57.34  30.0  1
 0DX  Var_02    CBD   CAV  NCA  CAU    57.27  30.0  1
 0DX  Var_03    CBC   NCE  CBD  CAV    56.95  30.0  1
 0DX  Var_04    CBC   CAU  NCA  CAV   -57.22  30.0  1
 0DX  Var_05    CBF   CAX  NCB  CAW   -56.92  30.0  1
 0DX  Var_06    CBF   NCF  CBE  CAW    57.90  30.0  1
 0DX  Var_07    CBE   CAW  NCB  CAX    56.93  30.0  1
 0DX  Var_08    CBE   NCF  CBF  CAX   -57.90  30.0  1
 0DX  Var_09    CBH   NCG  CBG  CAY    56.89  30.0  1
 0DX  Var_10    CBH   CAZ  OCC  CAY   -56.93  30.0  1
 0DX  Var_11    CBG   NCG  CBH  CAZ   -56.33  30.0  1
 0DX  Var_12    CBG   CAY  OCC  CAZ    57.11  30.0  1
 0DX  Var_13    CBJ   NCH  CBI  CBA   -56.64  30.0  1
 0DX  Var_14    CBJ   CBB  OCD  CBA    56.99  30.0  1
 0DX  Var_15    CBI   CBA  OCD  CBB   -57.23  30.0  1
 0DX  Var_16    CBI   NCH  CBJ  CBB    56.09  30.0  1
 0DX  Var_17    NCE   CBC  CAU  NCA    57.96  30.0  1
 0DX  Var_18    NCE   CBD  CAV  NCA   -57.63  30.0  1
 0DX  Var_19    NCF   CBE  CAW  NCB   -57.89  30.0  1
 0DX  Var_20    NCF   CBF  CAX  NCB    57.88  30.0  1
 0DX  Var_21    NCG   CBG  CAY  OCC   -57.71  30.0  1
 0DX  Var_22    NCG   CBH  CAZ  OCC    56.97  30.0  1
 0DX  Var_23    NCH   CBI  CBA  OCD    57.65  30.0  1
 0DX  Var_24    NCH   CBJ  CBB  OCD   -56.84  30.0  1
 0DX  Var_25    CBQ   NCI  CBK  CAM    89.44  30.0  2
 0DX  Var_26    CBR   NCJ  CBL  CAN   -90.53  30.0  2
 0DX  Var_27    HAA   CAA  NCA  CAU    61.49  30.0  3
 0DX  Var_28    HAB   CAB  NCB  CAW   -62.32  30.0  3
 0DX  Var_29    CBO   NBM  CAO  CAK   179.11  30.0  2
 0DX  Var_30    CBP   NBN  CAP  CAL  -178.26  30.0  3
 0DX  Var_31    NCE   CAQ  CAK  CAO   173.27  30.0  3
 0DX  Var_32    NCF   CAR  CAL  CAP   176.63  30.0  1
 0DX  Var_33    NCI   CBK  CAM  CAS  -179.55  30.0  1
 0DX  Var_34    NCJ   CBL  CAN  CAT  -179.62  30.0  3
 0DX  Var_35    NCG   CAS  CAM  CBK  -171.53  30.0  3
 0DX  Var_36    NCH   CAT  CAN  CBL   169.83  30.0  3
 0DX  Var_37    NBM   CAO  CAK  CAQ   177.48  30.0  1
 0DX  Var_38    NBN   CAP  CAL  CAR   178.85  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
 0DX  plan-1  CAO   0.020
 0DX  plan-1  NBM   0.020
 0DX  plan-1  CBO   0.020
 0DX  plan-1  HNBM  0.020
 0DX  plan-2  CAP   0.020
 0DX  plan-2  NBN   0.020
 0DX  plan-2  CBP   0.020
 0DX  plan-2  HNBN  0.020
 0DX  plan-3  OAE   0.020
 0DX  plan-3  OAF   0.020
 0DX  plan-3  OAG   0.020
 0DX  plan-3  OAH   0.020
 0DX  plan-3  CAI   0.020
 0DX  plan-3  CAJ   0.020
 0DX  plan-3  CBK   0.020
 0DX  plan-3  CBL   0.020
 0DX  plan-3  NBM   0.020
 0DX  plan-3  NBN   0.020
 0DX  plan-3  CBO   0.020
 0DX  plan-3  CBP   0.020
 0DX  plan-3  CBQ   0.020
 0DX  plan-3  CBR   0.020
 0DX  plan-3  CBS   0.020
 0DX  plan-3  CBT   0.020
 0DX  plan-3  CBU   0.020
 0DX  plan-3  CBV   0.020
 0DX  plan-3  CBW   0.020
 0DX  plan-3  CBX   0.020
 0DX  plan-3  CBY   0.020
 0DX  plan-3  CBZ   0.020
 0DX  plan-3  NCI   0.020
 0DX  plan-3  NCJ   0.020
 0DX  plan-3  HAI   0.020
 0DX  plan-3  HAJ   0.020

