# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 02:18:03 2020
#   Inital geometry file: a 304 line input string
#   Ligand name: 4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O
#
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
 61Q  61Q  '4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid'  ligand  126  75  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_61Q
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
 61Q  NAB  N  NH2    0  -0.799   6.1030   -7.6567  -3.1912
 61Q  CAF  C  CH2    0  -0.277   4.8031   -7.0169  -3.3234
 61Q  CAD  C  CH2    0  -0.469   4.9014   -5.5370  -2.9835
 61Q  CAA  C  CH2    0  -0.180   3.5555   -4.8561  -3.1006
 61Q  OAW  O  O2     0  -0.459   3.7184   -3.4903  -2.7410
 61Q  CCR  C  CR6    0   0.486   2.6373   -2.7215  -2.6150
 61Q  CCQ  C  CR16   0  -0.439   1.3481   -3.1288  -2.8498
 61Q  CCP  C  CR6    0   0.043   0.2884   -2.2236  -2.6470
 61Q  COW  C  C      0   0.424  -1.1470   -2.6716  -2.9636
 61Q  OAX  O  OC    -1  -0.574  -2.0501   -1.8502  -2.7421
 61Q  OBI  O  O      0  -0.570  -1.2610   -3.8208  -3.4319
 61Q  NBH  N  N      0  -0.475   0.4779   -1.0018  -2.2171
 61Q  CCO  C  CR66   0   0.123   1.7395   -0.5772  -2.0048
 61Q  CCS  C  CR66   0   0.002   2.8781   -1.3779  -2.2098
 61Q  CCT  C  CR16   0  -0.324   4.1640   -0.8326  -2.0104
 61Q  CCU  C  CR16   0  -0.242   4.2891    0.4737  -1.6218
 61Q  CCV  C  CR16   0  -0.332   3.1658    1.2851  -1.3774
 61Q  CCN  C  CR6    0   0.324   1.9044    0.7651  -1.5385
 61Q  NBG  N  NH1    0  -0.755   0.7108    1.4008  -1.2451
 61Q  CCM  C  C      0   0.537   0.4618    2.6471  -0.8059
 61Q  OAV  O  O      0  -0.451   1.2696    3.5574  -0.7306
 61Q  CCF  C  CR6    0   0.117  -0.9804    2.8263  -0.4113
 61Q  CCG  C  CR16   0  -0.435  -1.4716    4.1111  -0.1509
 61Q  CCH  C  CR6    0   0.484  -2.8069    4.2414   0.1616
 61Q  OAU  O  O2     0  -0.449  -3.4114    5.3910   0.4324
 61Q  CAH  C  CH2    0  -0.186  -2.6542    6.5988   0.4267
 61Q  CAK  C  CH2    0  -0.470  -3.5727    7.7283   0.8368
 61Q  CAL  C  CH2    0  -0.277  -2.8178    9.0469   0.9288
 61Q  NAE  N  NH2    0  -0.799  -3.7208   10.1212   1.3119
 61Q  NBF  N  N      0  -0.518  -1.7027    1.7399  -0.3321
 61Q  CCE  C  CR6    0   0.137  -3.0049    1.8417  -0.0177
 61Q  CCI  C  CR6    0  -0.002  -3.6337    3.0815   0.2133
 61Q  CCJ  C  C1     0  -0.326  -5.0159    3.1194   0.4845
 61Q  CCK  C  C1     0  -0.237  -5.7206    1.9459   0.5167
 61Q  CCL  C  C1     0  -0.332  -5.1041    0.6956   0.3293
 61Q  CCD  C  C      0   0.357  -3.7510    0.6261   0.0938
 61Q  NBE  N  NH1    0  -0.742  -2.9966   -0.5281  -0.0062
 61Q  CCC  C  C      0   0.534  -3.3782   -1.8204   0.0445
 61Q  OAR  O  O      0  -0.460  -4.5309   -2.2160   0.0780
 61Q  CBV  C  CR6    0   0.126  -2.2159   -2.7742   0.0654
 61Q  CBW  C  CR16   0  -0.435  -2.4214   -4.0976  -0.3455
 61Q  CBX  C  CR6    0   0.495  -1.3321   -4.9339  -0.4113
 61Q  OAN  O  O2     0  -0.453  -1.3616   -6.1875  -0.8434
 61Q  CAM  C  CH2    0  -0.179  -2.5538   -6.6877  -1.4400
 61Q  CAO  C  CH2    0  -0.468  -2.2704   -8.0832  -1.9513
 61Q  CAP  C  CH2    0  -0.279  -3.5136   -8.7095  -2.5665
 61Q  NAG  N  NH2    0  -0.799  -3.2187  -10.0481  -3.0548
 61Q  NBD  N  N      0  -0.507  -1.0633   -2.2976   0.4510
 61Q  CBU  C  CR66   0   0.145   0.0096   -3.1101   0.4230
 61Q  CBY  C  CR66   0  -0.004  -0.0554   -4.4507  -0.0032
 61Q  CBZ  C  CR16   0  -0.318   1.1194   -5.2282  -0.0470
 61Q  CCA  C  CR16   0  -0.245   2.3118   -4.6612   0.3141
 61Q  CCB  C  CR16   0  -0.316   2.4008   -3.3235   0.7376
 61Q  CBT  C  CR6    0   0.350   1.2661   -2.5503   0.8078
 61Q  NBC  N  NH1    0  -0.754   1.2041   -1.2351   1.2360
 61Q  CBS  C  C      0   0.538   2.2028   -0.3896   1.5534
 61Q  OAJ  O  O      0  -0.443   3.3922   -0.6465   1.5407
 61Q  CBQ  C  CR6    0   0.099   1.6994    0.9737   1.9556
 61Q  CBR  C  CR16   0  -0.429   2.6007    2.0443   1.9607
 61Q  NBB  N  N      0  -0.467   0.4355    1.0585   2.2781
 61Q  CBP  C  CR66   0   0.232  -0.0463    2.2520   2.6609
 61Q  CBO  C  CR6    0   0.196  -1.4006    2.3892   3.0694
 61Q  NBA  N  N      1   0.330  -2.2431    1.2212   3.2647
 61Q  OAY  O  O      0  -0.365  -1.7343    0.2105   3.6827
 61Q  OAZ  O  O     -1  -0.367  -3.4253    1.3437   3.0396
 61Q  CBN  C  CR16   0  -0.268  -1.9461    3.6094   3.3635
 61Q  CBM  C  CR16   0  -0.261  -1.1484    4.7605   3.3203
 61Q  CBL  C  CR16   0  -0.270   0.1729    4.6729   2.9735
 61Q  CBK  C  CR66   0  -0.040   0.7407    3.4284   2.6376
 61Q  CBJ  C  CR6    0   0.517   2.1112    3.2927   2.2642
 61Q  OAC  O  O2     0  -0.447   2.8177    4.4099   2.2456
 61Q  CAQ  C  CH2    0  -0.188   4.1924    4.3618   1.8666
 61Q  CAS  C  CH2    0  -0.468   4.7541    5.7623   1.9645
 61Q  CAT  C  CH2    0  -0.279   6.2320    5.7885   1.6025
 61Q  NAI  N  NH2    0  -0.799   6.7552    7.1415   1.7128
 61Q  H1   H  HNH2   0   0.340   6.3664   -7.6786  -2.2134
 61Q  H2   H  HNH2   0   0.348   6.0293   -8.6256  -3.4734
 61Q  H4   H  HCH2   0   0.221   4.4725   -7.1276  -4.3594
 61Q  H5   H  HCH2   0   0.194   4.0212   -7.4767  -2.7012
 61Q  H6   H  HCH2   0   0.229   5.2733   -5.4222  -1.9603
 61Q  H7   H  HCH2   0   0.235   5.6265   -5.0593  -3.6470
 61Q  H8   H  HCH2   0   0.231   3.1671   -4.9321  -4.1225
 61Q  H9   H  HCH2   0   0.226   2.8286   -5.3312  -2.4343
 61Q  H10  H  HCR6   0   0.274   1.1065   -4.1300  -3.1720
 61Q  H12  H  HCR6   0   0.250   5.0457   -1.4372  -2.1710
 61Q  H13  H  HCR6   0   0.254   5.2739    0.8992  -1.4799
 61Q  H14  H  HCR6   0   0.277   3.3080    2.3027  -1.0489
 61Q  H15  H  HNH1   0   0.430  -0.0947    0.7835  -1.3164
 61Q  H16  H  HCR6   0   0.293  -0.8024    4.9564  -0.2093
 61Q  H17  H  HCH2   0   0.226  -1.8139    6.5116   1.1235
 61Q  H18  H  HCH2   0   0.241  -2.2422    6.7751  -0.5723
 61Q  H19  H  HCH2   0   0.239  -4.3892    7.8252   0.1175
 61Q  H20  H  HCH2   0   0.234  -4.0179    7.4957   1.8092
 61Q  H21  H  HCH2   0   0.196  -1.9654    8.9249   1.6130
 61Q  H22  H  HCH2   0   0.221  -2.3941    9.2907  -0.0491
 61Q  H23  H  HNH2   0   0.340  -4.0385    9.9682   2.2614
 61Q  H24  H  HNH2   0   0.349  -3.2101   10.9945   1.3346
 61Q  H26  H  H      0   0.257  -5.5180    4.0608   0.6565
 61Q  H27  H  H      0   0.263  -6.7856    1.9689   0.7067
 61Q  H28  H  H      0   0.280  -5.7013   -0.1991   0.3981
 61Q  H29  H  HNH1   0   0.430  -2.0033   -0.3737  -0.1328
 61Q  H30  H  HCR6   0   0.283  -3.4065   -4.4063  -0.6605
 61Q  H31  H  HCH2   0   0.226  -3.3624   -6.7089  -0.7015
 61Q  H32  H  HCH2   0   0.235  -2.8573   -6.0250  -2.2569
 61Q  H33  H  HCH2   0   0.232  -1.4726   -8.0404  -2.6989
 61Q  H34  H  HCH2   0   0.234  -1.9175   -8.7149  -1.1320
 61Q  H35  H  HCH2   0   0.221  -4.2909   -8.7901  -1.8020
 61Q  H36  H  HCH2   0   0.196  -3.9121   -8.0376  -3.3403
 61Q  H37  H  HNH2   0   0.348  -4.0707  -10.4793  -3.3891
 61Q  H38  H  HNH2   0   0.340  -2.6117   -9.9834  -3.8630
 61Q  H40  H  HCR6   0   0.255   1.0825   -6.2586  -0.3714
 61Q  H41  H  HCR6   0   0.260   3.2179   -5.2522   0.2779
 61Q  H42  H  HCR6   0   0.279   3.3631   -2.9181   1.0030
 61Q  H43  H  HNH1   0   0.424   0.2625   -0.8605   1.3076
 61Q  H44  H  HCR6   0   0.297   3.6294    1.8715   1.6832
 61Q  H45  H  HCR6   0   0.306  -2.9817    3.6889   3.6626
 61Q  H46  H  HCR6   0   0.284  -1.5820    5.7143   3.5861
 61Q  H47  H  HCR6   0   0.280   0.7834    5.5647   2.9585
 61Q  H48  H  HCH2   0   0.238   4.7346    3.6821   2.5316
 61Q  H49  H  HCH2   0   0.237   4.2796    3.9759   0.8452
 61Q  H50  H  HCH2   0   0.236   4.1996    6.4261   1.2945
 61Q  H51  H  HCH2   0   0.238   4.6251    6.1412   2.9812
 61Q  H52  H  HCH2   0   0.222   6.7833    5.1519   2.2995
 61Q  H53  H  HCH2   0   0.197   6.3690    5.3449   0.6058
 61Q  H54  H  HNH2   0   0.349   7.7514    7.1309   1.5356
 61Q  H55  H  HNH2   0   0.340   6.3561    7.7153   0.9797

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
 61Q  OAY  NBA  double    1.206  0.020  1.206
 61Q  NBA  OAZ  single    1.210  0.020  1.210
 61Q  NBA  CBO  single    1.453  0.020  1.453
 61Q  CBN  CBO  aromatic  1.369  0.020  1.369
 61Q  CBN  CBM  aromatic  1.401  0.020  1.401
 61Q  OAN  CBX  single    1.326  0.020  1.326
 61Q  OAN  CAM  single    1.424  0.020  1.424
 61Q  CAP  NAG  single    1.455  0.020  1.455
 61Q  CAP  CAO  single    1.522  0.020  1.522
 61Q  CBO  CBP  aromatic  1.421  0.020  1.421
 61Q  CAO  CAM  single    1.513  0.020  1.513
 61Q  CCK  CCL  aromatic  1.407  0.020  1.407
 61Q  CCK  CCJ  aromatic  1.369  0.020  1.369
 61Q  CBM  CBL  aromatic  1.369  0.020  1.369
 61Q  CBX  CBW  aromatic  1.375  0.020  1.375
 61Q  CBX  CBY  aromatic  1.425  0.020  1.425
 61Q  CBZ  CBY  aromatic  1.409  0.020  1.409
 61Q  CBZ  CCA  aromatic  1.369  0.020  1.369
 61Q  CCL  CCD  aromatic  1.375  0.020  1.375
 61Q  CBW  CBV  aromatic  1.401  0.020  1.401
 61Q  CBY  CBU  aromatic  1.408  0.020  1.408
 61Q  CCA  CCB  aromatic  1.406  0.020  1.406
 61Q  CAK  CAL  single    1.522  0.020  1.522
 61Q  CAK  CAH  single    1.512  0.020  1.512
 61Q  CBV  CCC  single    1.504  0.020  1.504
 61Q  CBV  NBD  aromatic  1.306  0.020  1.306
 61Q  OAR  CCC  double    1.219  0.020  1.219
 61Q  CBU  NBD  aromatic  1.346  0.020  1.346
 61Q  CBU  CBT  aromatic  1.428  0.020  1.428
 61Q  CBP  NBB  aromatic  1.343  0.020  1.343
 61Q  CBP  CBK  aromatic  1.416  0.020  1.416
 61Q  CCJ  CCI  aromatic  1.409  0.020  1.409
 61Q  CCB  CBT  aromatic  1.375  0.020  1.375
 61Q  CCC  NBE  single    1.348  0.020  1.348
 61Q  CBT  NBC  single    1.385  0.020  1.385
 61Q  CCD  NBE  single    1.383  0.020  1.383
 61Q  CCD  CCE  aromatic  1.431  0.020  1.431
 61Q  NBB  CBQ  aromatic  1.307  0.020  1.307
 61Q  CBL  CBK  aromatic  1.408  0.020  1.408
 61Q  CAL  NAE  single    1.455  0.020  1.455
 61Q  NBC  CBS  single    1.346  0.020  1.346
 61Q  CAH  OAU  single    1.426  0.020  1.426
 61Q  CBK  CBJ  aromatic  1.427  0.020  1.427
 61Q  CCI  CCE  aromatic  1.409  0.020  1.409
 61Q  CCI  CCH  aromatic  1.425  0.020  1.425
 61Q  CCE  NBF  aromatic  1.343  0.020  1.343
 61Q  CBQ  CBS  single    1.508  0.020  1.508
 61Q  CBQ  CBR  aromatic  1.399  0.020  1.399
 61Q  OAU  CCH  single    1.327  0.020  1.327
 61Q  CBS  OAJ  double    1.217  0.020  1.217
 61Q  CCH  CCG  aromatic  1.378  0.020  1.378
 61Q  CBJ  CBR  aromatic  1.375  0.020  1.375
 61Q  CBJ  OAC  single    1.322  0.020  1.322
 61Q  NBF  CCF  aromatic  1.307  0.020  1.307
 61Q  CCG  CCF  aromatic  1.400  0.020  1.400
 61Q  OAC  CAQ  single    1.427  0.020  1.427
 61Q  CCF  CCM  single    1.506  0.020  1.506
 61Q  OBI  COW  deloc     1.246  0.020  1.246
 61Q  OAX  COW  deloc     1.241  0.020  1.241
 61Q  COW  CCP  single    1.537  0.020  1.537
 61Q  NBG  CCM  single    1.345  0.020  1.345
 61Q  NBG  CCN  single    1.384  0.020  1.384
 61Q  CCM  OAV  double    1.219  0.020  1.219
 61Q  CAQ  CAS  single    1.512  0.020  1.512
 61Q  NBH  CCP  aromatic  1.309  0.020  1.309
 61Q  NBH  CCO  aromatic  1.348  0.020  1.348
 61Q  CCP  CCQ  aromatic  1.408  0.020  1.408
 61Q  CAS  CAT  single    1.522  0.020  1.522
 61Q  CCN  CCO  aromatic  1.431  0.020  1.431
 61Q  CCN  CCV  aromatic  1.374  0.020  1.374
 61Q  CCO  CCS  aromatic  1.407  0.020  1.407
 61Q  CCQ  CCR  aromatic  1.372  0.020  1.372
 61Q  CCV  CCU  aromatic  1.407  0.020  1.407
 61Q  CAT  NAI  single    1.455  0.020  1.455
 61Q  CCS  CCR  aromatic  1.424  0.020  1.424
 61Q  CCS  CCT  aromatic  1.411  0.020  1.411
 61Q  CCR  OAW  single    1.333  0.020  1.333
 61Q  CCU  CCT  aromatic  1.369  0.020  1.369
 61Q  CAA  OAW  single    1.422  0.020  1.422
 61Q  CAA  CAD  single    1.513  0.020  1.513
 61Q  NAB  CAF  single    1.455  0.020  1.455
 61Q  CAF  CAD  single    1.522  0.020  1.522
 61Q  NAB  H1   single    0.890  0.020  1.040
 61Q  NAB  H2   single    0.890  0.020  1.040
 61Q  CAF  H4   single    0.970  0.020  1.090
 61Q  CAF  H5   single    0.970  0.020  1.090
 61Q  CAD  H6   single    0.970  0.020  1.090
 61Q  CAD  H7   single    0.970  0.020  1.090
 61Q  CAA  H8   single    0.970  0.020  1.090
 61Q  CAA  H9   single    0.970  0.020  1.090
 61Q  CCQ  H10  single    0.930  0.020  1.080
 61Q  CCT  H12  single    0.930  0.020  1.080
 61Q  CCU  H13  single    0.930  0.020  1.080
 61Q  CCV  H14  single    0.930  0.020  1.080
 61Q  NBG  H15  single    0.860  0.020  1.020
 61Q  CCG  H16  single    0.930  0.020  1.080
 61Q  CAH  H17  single    0.970  0.020  1.090
 61Q  CAH  H18  single    0.970  0.020  1.090
 61Q  CAK  H19  single    0.970  0.020  1.090
 61Q  CAK  H20  single    0.970  0.020  1.090
 61Q  CAL  H21  single    0.970  0.020  1.090
 61Q  CAL  H22  single    0.970  0.020  1.090
 61Q  NAE  H23  single    0.890  0.020  1.040
 61Q  NAE  H24  single    0.890  0.020  1.040
 61Q  CCJ  H26  single    0.930  0.020  1.080
 61Q  CCK  H27  single    0.930  0.020  1.080
 61Q  CCL  H28  single    0.930  0.020  1.080
 61Q  NBE  H29  single    0.860  0.020  1.020
 61Q  CBW  H30  single    0.930  0.020  1.080
 61Q  CAM  H31  single    0.970  0.020  1.090
 61Q  CAM  H32  single    0.970  0.020  1.090
 61Q  CAO  H33  single    0.970  0.020  1.090
 61Q  CAO  H34  single    0.970  0.020  1.090
 61Q  CAP  H35  single    0.970  0.020  1.090
 61Q  CAP  H36  single    0.970  0.020  1.090
 61Q  NAG  H37  single    0.890  0.020  1.040
 61Q  NAG  H38  single    0.890  0.020  1.040
 61Q  CBZ  H40  single    0.930  0.020  1.080
 61Q  CCA  H41  single    0.930  0.020  1.080
 61Q  CCB  H42  single    0.930  0.020  1.080
 61Q  NBC  H43  single    0.860  0.020  1.020
 61Q  CBR  H44  single    0.930  0.020  1.080
 61Q  CBN  H45  single    0.930  0.020  1.080
 61Q  CBM  H46  single    0.930  0.020  1.080
 61Q  CBL  H47  single    0.930  0.020  1.080
 61Q  CAQ  H48  single    0.970  0.020  1.090
 61Q  CAQ  H49  single    0.970  0.020  1.090
 61Q  CAS  H50  single    0.970  0.020  1.090
 61Q  CAS  H51  single    0.970  0.020  1.090
 61Q  CAT  H52  single    0.970  0.020  1.090
 61Q  CAT  H53  single    0.970  0.020  1.090
 61Q  NAI  H54  single    0.890  0.020  1.040
 61Q  NAI  H55  single    0.890  0.020  1.040

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
 61Q  H2   NAB  H1   105.51  3.000
 61Q  H2   NAB  CAF  109.31  3.000
 61Q  H1   NAB  CAF  109.25  3.000
 61Q  H5   CAF  H4   106.19  3.000
 61Q  H5   CAF  CAD  109.04  3.000
 61Q  H4   CAF  CAD  109.25  3.000
 61Q  H5   CAF  NAB  113.57  3.000
 61Q  H4   CAF  NAB  108.17  3.000
 61Q  CAD  CAF  NAB  110.47  3.000
 61Q  H7   CAD  H6   107.23  3.000
 61Q  H7   CAD  CAA  110.27  3.000
 61Q  H6   CAD  CAA  109.11  3.000
 61Q  H7   CAD  CAF  109.42  3.000
 61Q  H6   CAD  CAF  109.44  3.000
 61Q  CAA  CAD  CAF  111.28  3.000
 61Q  H9   CAA  H8   107.59  3.000
 61Q  H9   CAA  OAW  109.82  3.000
 61Q  H8   CAA  OAW  110.07  3.000
 61Q  H9   CAA  CAD  110.38  3.000
 61Q  H8   CAA  CAD  110.87  3.000
 61Q  OAW  CAA  CAD  108.11  3.000
 61Q  CCR  OAW  CAA  119.02  3.000
 61Q  CCS  CCR  CCQ  119.19  3.000
 61Q  CCS  CCR  OAW  115.73  3.000
 61Q  CCQ  CCR  OAW  125.08  3.000
 61Q  H10  CCQ  CCP  118.08  3.000
 61Q  H10  CCQ  CCR  122.47  3.000
 61Q  CCP  CCQ  CCR  119.44  3.000
 61Q  NBH  CCP  COW  118.36  3.000
 61Q  NBH  CCP  CCQ  122.56  3.000
 61Q  COW  CCP  CCQ  119.07  3.000
 61Q  OBI  COW  OAX  127.66  3.000
 61Q  OAX  COW  CCP  116.75  3.000
 61Q  OBI  COW  CCP  115.58  3.000
 61Q  CCO  NBH  CCP  118.77  3.000
 61Q  CCN  CCO  CCS  119.22  3.000
 61Q  CCS  CCO  NBH  123.72  3.000
 61Q  CCN  CCO  NBH  117.05  3.000
 61Q  CCT  CCS  CCO  119.80  3.000
 61Q  CCT  CCS  CCR  123.99  3.000
 61Q  CCO  CCS  CCR  116.21  3.000
 61Q  H12  CCT  CCU  120.10  3.000
 61Q  H12  CCT  CCS  120.41  3.000
 61Q  CCU  CCT  CCS  119.49  3.000
 61Q  H13  CCU  CCV  118.49  3.000
 61Q  H13  CCU  CCT  119.72  3.000
 61Q  CCV  CCU  CCT  121.79  3.000
 61Q  H14  CCV  CCN  120.91  3.000
 61Q  H14  CCV  CCU  119.45  3.000
 61Q  CCN  CCV  CCU  119.63  3.000
 61Q  NBG  CCN  CCV  126.39  3.000
 61Q  CCV  CCN  CCO  119.94  3.000
 61Q  NBG  CCN  CCO  113.63  3.000
 61Q  H15  NBG  CCM  116.02  3.000
 61Q  H15  NBG  CCN  112.91  3.000
 61Q  CCM  NBG  CCN  130.90  3.000
 61Q  CCF  CCM  OAV  121.97  3.000
 61Q  OAV  CCM  NBG  126.11  3.000
 61Q  CCF  CCM  NBG  111.91  3.000
 61Q  NBF  CCF  CCG  123.89  3.000
 61Q  CCG  CCF  CCM  119.61  3.000
 61Q  NBF  CCF  CCM  116.50  3.000
 61Q  H16  CCG  CCH  122.61  3.000
 61Q  H16  CCG  CCF  119.40  3.000
 61Q  CCH  CCG  CCF  117.98  3.000
 61Q  CCI  CCH  OAU  115.69  3.000
 61Q  OAU  CCH  CCG  124.74  3.000
 61Q  CCI  CCH  CCG  119.57  3.000
 61Q  CAH  OAU  CCH  119.43  3.000
 61Q  H18  CAH  H17  107.73  3.000
 61Q  H18  CAH  CAK  110.84  3.000
 61Q  H17  CAH  CAK  110.67  3.000
 61Q  H18  CAH  OAU  109.87  3.000
 61Q  H17  CAH  OAU  109.73  3.000
 61Q  CAK  CAH  OAU  108.01  3.000
 61Q  H20  CAK  H19  107.45  3.000
 61Q  H20  CAK  CAL  109.40  3.000
 61Q  H19  CAK  CAL  109.48  3.000
 61Q  H20  CAK  CAH  109.22  3.000
 61Q  H19  CAK  CAH  109.98  3.000
 61Q  CAL  CAK  CAH  111.23  3.000
 61Q  H22  CAL  H21  106.31  3.000
 61Q  H22  CAL  NAE  108.15  3.000
 61Q  H21  CAL  NAE  113.53  3.000
 61Q  H22  CAL  CAK  109.35  3.000
 61Q  H21  CAL  CAK  109.01  3.000
 61Q  NAE  CAL  CAK  110.35  3.000
 61Q  H24  NAE  H23  105.53  3.000
 61Q  H24  NAE  CAL  109.26  3.000
 61Q  H23  NAE  CAL  109.27  3.000
 61Q  CCE  NBF  CCF  119.14  3.000
 61Q  CCD  CCE  CCI  120.14  3.000
 61Q  CCI  CCE  NBF  122.51  3.000
 61Q  CCD  CCE  NBF  117.34  3.000
 61Q  CCJ  CCI  CCE  119.53  3.000
 61Q  CCE  CCI  CCH  116.82  3.000
 61Q  CCJ  CCI  CCH  123.65  3.000
 61Q  H26  CCJ  CCK  120.25  3.000
 61Q  H26  CCJ  CCI  120.65  3.000
 61Q  CCK  CCJ  CCI  119.10  3.000
 61Q  H27  CCK  CCL  118.27  3.000
 61Q  H27  CCK  CCJ  119.51  3.000
 61Q  CCL  CCK  CCJ  122.22  3.000
 61Q  H28  CCL  CCD  120.94  3.000
 61Q  H28  CCL  CCK  119.11  3.000
 61Q  CCD  CCL  CCK  119.93  3.000
 61Q  NBE  CCD  CCL  126.26  3.000
 61Q  NBE  CCD  CCE  114.78  3.000
 61Q  CCL  CCD  CCE  118.92  3.000
 61Q  H29  NBE  CCC  115.35  3.000
 61Q  H29  NBE  CCD  114.63  3.000
 61Q  CCC  NBE  CCD  130.01  3.000
 61Q  CBV  CCC  OAR  121.64  3.000
 61Q  OAR  CCC  NBE  125.42  3.000
 61Q  CBV  CCC  NBE  112.94  3.000
 61Q  NBD  CBV  CBW  124.12  3.000
 61Q  NBD  CBV  CCC  117.06  3.000
 61Q  CBW  CBV  CCC  118.81  3.000
 61Q  H30  CBW  CBX  122.35  3.000
 61Q  H30  CBW  CBV  119.32  3.000
 61Q  CBX  CBW  CBV  118.20  3.000
 61Q  CBY  CBX  OAN  115.71  3.000
 61Q  CBY  CBX  CBW  119.34  3.000
 61Q  OAN  CBX  CBW  124.95  3.000
 61Q  CAM  OAN  CBX  119.16  3.000
 61Q  H32  CAM  H31  108.08  3.000
 61Q  H32  CAM  CAO  110.98  3.000
 61Q  H31  CAM  CAO  110.38  3.000
 61Q  H32  CAM  OAN  109.40  3.000
 61Q  H31  CAM  OAN  110.02  3.000
 61Q  CAO  CAM  OAN  107.98  3.000
 61Q  H34  CAO  H33  107.41  3.000
 61Q  H34  CAO  CAP  109.20  3.000
 61Q  H33  CAO  CAP  109.60  3.000
 61Q  H34  CAO  CAM  109.89  3.000
 61Q  H33  CAO  CAM  109.35  3.000
 61Q  CAP  CAO  CAM  111.29  3.000
 61Q  H36  CAP  H35  106.23  3.000
 61Q  H36  CAP  NAG  113.54  3.000
 61Q  H35  CAP  NAG  108.12  3.000
 61Q  H36  CAP  CAO  109.21  3.000
 61Q  H35  CAP  CAO  109.17  3.000
 61Q  NAG  CAP  CAO  110.40  3.000
 61Q  H38  NAG  H37  105.56  3.000
 61Q  H38  NAG  CAP  109.30  3.000
 61Q  H37  NAG  CAP  109.40  3.000
 61Q  CBU  NBD  CBV  118.50  3.000
 61Q  CBT  CBU  CBY  119.69  3.000
 61Q  CBT  CBU  NBD  117.32  3.000
 61Q  CBY  CBU  NBD  122.96  3.000
 61Q  CBZ  CBY  CBU  119.74  3.000
 61Q  CBU  CBY  CBX  116.80  3.000
 61Q  CBZ  CBY  CBX  123.43  3.000
 61Q  H40  CBZ  CCA  120.25  3.000
 61Q  H40  CBZ  CBY  120.44  3.000
 61Q  CCA  CBZ  CBY  119.30  3.000
 61Q  H41  CCA  CCB  118.46  3.000
 61Q  H41  CCA  CBZ  119.62  3.000
 61Q  CCB  CCA  CBZ  121.92  3.000
 61Q  H42  CCB  CBT  120.86  3.000
 61Q  H42  CCB  CCA  119.26  3.000
 61Q  CBT  CCB  CCA  119.88  3.000
 61Q  NBC  CBT  CCB  125.94  3.000
 61Q  NBC  CBT  CBU  114.60  3.000
 61Q  CCB  CBT  CBU  119.46  3.000
 61Q  H43  NBC  CBS  116.06  3.000
 61Q  H43  NBC  CBT  114.43  3.000
 61Q  CBS  NBC  CBT  129.51  3.000
 61Q  CBQ  CBS  OAJ  121.33  3.000
 61Q  OAJ  CBS  NBC  126.15  3.000
 61Q  CBQ  CBS  NBC  112.52  3.000
 61Q  NBB  CBQ  CBR  124.90  3.000
 61Q  CBR  CBQ  CBS  118.53  3.000
 61Q  NBB  CBQ  CBS  116.57  3.000
 61Q  H44  CBR  CBJ  122.78  3.000
 61Q  H44  CBR  CBQ  119.37  3.000
 61Q  CBJ  CBR  CBQ  117.79  3.000
 61Q  CBP  NBB  CBQ  118.36  3.000
 61Q  CBK  CBP  CBO  117.02  3.000
 61Q  CBK  CBP  NBB  122.31  3.000
 61Q  CBO  CBP  NBB  120.64  3.000
 61Q  CBN  CBO  NBA  117.17  3.000
 61Q  CBN  CBO  CBP  121.85  3.000
 61Q  NBA  CBO  CBP  120.89  3.000
 61Q  OAZ  NBA  OAY  124.17  3.000
 61Q  OAZ  NBA  CBO  117.40  3.000
 61Q  OAY  NBA  CBO  118.39  3.000
 61Q  H45  CBN  CBM  119.57  3.000
 61Q  H45  CBN  CBO  120.47  3.000
 61Q  CBM  CBN  CBO  119.93  3.000
 61Q  H46  CBM  CBL  120.40  3.000
 61Q  H46  CBM  CBN  119.27  3.000
 61Q  CBL  CBM  CBN  120.31  3.000
 61Q  H47  CBL  CBK  119.87  3.000
 61Q  H47  CBL  CBM  119.72  3.000
 61Q  CBK  CBL  CBM  120.41  3.000
 61Q  CBJ  CBK  CBL  122.25  3.000
 61Q  CBJ  CBK  CBP  117.34  3.000
 61Q  CBL  CBK  CBP  120.41  3.000
 61Q  OAC  CBJ  CBK  115.89  3.000
 61Q  OAC  CBJ  CBR  125.03  3.000
 61Q  CBK  CBJ  CBR  119.08  3.000
 61Q  CAQ  OAC  CBJ  119.35  3.000
 61Q  H49  CAQ  H48  107.96  3.000
 61Q  H49  CAQ  CAS  110.92  3.000
 61Q  H48  CAQ  CAS  110.60  3.000
 61Q  H49  CAQ  OAC  109.65  3.000
 61Q  H48  CAQ  OAC  109.68  3.000
 61Q  CAS  CAQ  OAC  108.03  3.000
 61Q  H51  CAS  H50  107.43  3.000
 61Q  H51  CAS  CAT  109.27  3.000
 61Q  H50  CAS  CAT  109.64  3.000
 61Q  H51  CAS  CAQ  109.73  3.000
 61Q  H50  CAS  CAQ  109.52  3.000
 61Q  CAT  CAS  CAQ  111.18  3.000
 61Q  H53  CAT  H52  106.27  3.000
 61Q  H53  CAT  NAI  113.52  3.000
 61Q  H52  CAT  NAI  108.17  3.000
 61Q  H53  CAT  CAS  109.24  3.000
 61Q  H52  CAT  CAS  109.15  3.000
 61Q  NAI  CAT  CAS  110.32  3.000
 61Q  H55  NAI  H54  105.49  3.000
 61Q  H55  NAI  CAT  109.29  3.000
 61Q  H54  NAI  CAT  109.33  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
 61Q  CONST_01   NBH  CCP  CCQ  CCR     0.00   0.0  0
 61Q  CONST_02   NBH  CCO  CCS  CCR     0.00   0.0  0
 61Q  CONST_03   CCN  CCO  CCS  CCR   180.00   0.0  0
 61Q  CONST_04   CCU  CCT  CCS  CCR   180.00   0.0  0
 61Q  CONST_05   CCO  NBH  CCP  CCQ     0.00   0.0  0
 61Q  CONST_06   CCO  CCS  CCR  CCQ     0.00   0.0  0
 61Q  CONST_07   CCT  CCS  CCR  CCQ   180.00   0.0  0
 61Q  CONST_08   CCN  CCO  NBH  CCP   180.00   0.0  0
 61Q  CONST_09   CCS  CCO  NBH  CCP     0.00   0.0  0
 61Q  CONST_10   CCS  CCR  CCQ  CCP     0.00   0.0  0
 61Q  CONST_11   CCV  CCN  CCO  NBH   180.00   0.0  0
 61Q  CONST_12   CCT  CCS  CCO  NBH   180.00   0.0  0
 61Q  CONST_13   CCU  CCV  CCN  CCO     0.00   0.0  0
 61Q  CONST_14   CCU  CCT  CCS  CCO     0.00   0.0  0
 61Q  CONST_15   CCV  CCN  CCO  CCS     0.00   0.0  0
 61Q  CONST_16   CCV  CCU  CCT  CCS     0.00   0.0  0
 61Q  CONST_17   CCN  CCO  CCS  CCT     0.00   0.0  0
 61Q  CONST_18   CCN  CCV  CCU  CCT     0.00   0.0  0
 61Q  CONST_19   CCD  CCE  NBF  CCF   180.00   0.0  0
 61Q  CONST_20   CCI  CCE  NBF  CCF     0.00   0.0  0
 61Q  CONST_21   CCI  CCH  CCG  CCF     0.00   0.0  0
 61Q  CONST_22   CCJ  CCI  CCH  CCG   180.00   0.0  0
 61Q  CONST_23   CCE  CCI  CCH  CCG     0.00   0.0  0
 61Q  CONST_24   CCE  NBF  CCF  CCG     0.00   0.0  0
 61Q  CONST_25   CCK  CCJ  CCI  CCH   180.00   0.0  0
 61Q  CONST_26   CCD  CCE  CCI  CCH   180.00   0.0  0
 61Q  CONST_27   NBF  CCE  CCI  CCH     0.00   0.0  0
 61Q  CONST_28   NBF  CCF  CCG  CCH     0.00   0.0  0
 61Q  CONST_29   CCL  CCD  CCE  NBF   180.00   0.0  0
 61Q  CONST_30   CCJ  CCI  CCE  NBF   180.00   0.0  0
 61Q  CONST_31   CCK  CCL  CCD  CCE     0.00   0.0  0
 61Q  CONST_32   CCK  CCJ  CCI  CCE     0.00   0.0  0
 61Q  CONST_33   CCL  CCK  CCJ  CCI     0.00   0.0  0
 61Q  CONST_34   CCL  CCD  CCE  CCI     0.00   0.0  0
 61Q  CONST_35   CCD  CCL  CCK  CCJ     0.00   0.0  0
 61Q  CONST_36   CCD  CCE  CCI  CCJ     0.00   0.0  0
 61Q  CONST_37   CBY  CBX  CBW  CBV     0.00   0.0  0
 61Q  CONST_38   CBY  CBU  NBD  CBV     0.00   0.0  0
 61Q  CONST_39   CBT  CBU  NBD  CBV   180.00   0.0  0
 61Q  CONST_40   CBZ  CBY  CBX  CBW   180.00   0.0  0
 61Q  CONST_41   CBU  CBY  CBX  CBW     0.00   0.0  0
 61Q  CONST_42   CBU  NBD  CBV  CBW     0.00   0.0  0
 61Q  CONST_43   NBD  CBV  CBW  CBX     0.00   0.0  0
 61Q  CONST_44   CCA  CBZ  CBY  CBX   180.00   0.0  0
 61Q  CONST_45   NBD  CBU  CBY  CBX     0.00   0.0  0
 61Q  CONST_46   CBT  CBU  CBY  CBX   180.00   0.0  0
 61Q  CONST_47   CBZ  CBY  CBU  NBD   180.00   0.0  0
 61Q  CONST_48   CCB  CBT  CBU  NBD   180.00   0.0  0
 61Q  CONST_49   CCA  CBZ  CBY  CBU     0.00   0.0  0
 61Q  CONST_50   CCA  CCB  CBT  CBU     0.00   0.0  0
 61Q  CONST_51   CCB  CCA  CBZ  CBY     0.00   0.0  0
 61Q  CONST_52   CCB  CBT  CBU  CBY     0.00   0.0  0
 61Q  CONST_53   CBT  CBU  CBY  CBZ     0.00   0.0  0
 61Q  CONST_54   CBT  CCB  CCA  CBZ     0.00   0.0  0
 61Q  CONST_55   CBO  CBP  NBB  CBQ   180.00   0.0  0
 61Q  CONST_56   CBK  CBP  NBB  CBQ     0.00   0.0  0
 61Q  CONST_57   CBK  CBJ  CBR  CBQ     0.00   0.0  0
 61Q  CONST_58   CBP  NBB  CBQ  CBR     0.00   0.0  0
 61Q  CONST_59   CBP  CBK  CBJ  CBR     0.00   0.0  0
 61Q  CONST_60   CBL  CBK  CBJ  CBR   180.00   0.0  0
 61Q  CONST_61   CBN  CBO  CBP  NBB   180.00   0.0  0
 61Q  CONST_62   CBL  CBK  CBP  NBB   180.00   0.0  0
 61Q  CONST_63   CBJ  CBK  CBP  NBB     0.00   0.0  0
 61Q  CONST_64   CBJ  CBR  CBQ  NBB     0.00   0.0  0
 61Q  CONST_65   CBM  CBN  CBO  CBP     0.00   0.0  0
 61Q  CONST_66   CBM  CBL  CBK  CBP     0.00   0.0  0
 61Q  CONST_67   CBL  CBM  CBN  CBO     0.00   0.0  0
 61Q  CONST_68   CBL  CBK  CBP  CBO     0.00   0.0  0
 61Q  CONST_69   CBJ  CBK  CBP  CBO   180.00   0.0  0
 61Q  CONST_70   CBK  CBP  CBO  CBN     0.00   0.0  0
 61Q  CONST_71   CBK  CBL  CBM  CBN     0.00   0.0  0
 61Q  CONST_72   CBJ  CBK  CBL  CBM   180.00   0.0  0
 61Q  CONST_73   CCP  CCQ  CCR  OAW   180.00   0.0  0
 61Q  CONST_74   CCO  CCS  CCR  OAW   180.00   0.0  0
 61Q  CONST_75   CCT  CCS  CCR  OAW     0.00   0.0  0
 61Q  CONST_76   COW  CCP  CCQ  CCR   180.00   0.0  0
 61Q  CONST_77   CCO  NBH  CCP  COW   180.00   0.0  0
 61Q  CONST_78   NBG  CCN  CCO  NBH     0.00   0.0  0
 61Q  CONST_79   NBG  CCN  CCO  CCS   180.00   0.0  0
 61Q  CONST_80   NBG  CCN  CCV  CCU   180.00   0.0  0
 61Q  CONST_81   CCE  NBF  CCF  CCM   180.00   0.0  0
 61Q  CONST_82   CCH  CCG  CCF  CCM   180.00   0.0  0
 61Q  CONST_83   OAU  CCH  CCG  CCF   180.00   0.0  0
 61Q  CONST_84   CCJ  CCI  CCH  OAU     0.00   0.0  0
 61Q  CONST_85   CCE  CCI  CCH  OAU   180.00   0.0  0
 61Q  CONST_86   NBE  CCD  CCE  NBF     0.00   0.0  0
 61Q  CONST_87   NBE  CCD  CCE  CCI   180.00   0.0  0
 61Q  CONST_88   NBE  CCD  CCL  CCK   180.00   0.0  0
 61Q  CONST_89   CBX  CBW  CBV  CCC   180.00   0.0  0
 61Q  CONST_90   CBU  NBD  CBV  CCC   180.00   0.0  0
 61Q  CONST_91   OAN  CBX  CBW  CBV   180.00   0.0  0
 61Q  CONST_92   CBZ  CBY  CBX  OAN     0.00   0.0  0
 61Q  CONST_93   CBU  CBY  CBX  OAN   180.00   0.0  0
 61Q  CONST_94   NBC  CBT  CBU  NBD     0.00   0.0  0
 61Q  CONST_95   NBC  CBT  CBU  CBY   180.00   0.0  0
 61Q  CONST_96   NBC  CBT  CCB  CCA   180.00   0.0  0
 61Q  CONST_97   CBP  NBB  CBQ  CBS   180.00   0.0  0
 61Q  CONST_98   CBJ  CBR  CBQ  CBS   180.00   0.0  0
 61Q  CONST_99   OAC  CBJ  CBR  CBQ   180.00   0.0  0
 61Q  CONST_100  NBA  CBO  CBP  NBB     0.00   0.0  0
 61Q  CONST_101  OAC  CBJ  CBK  CBP   180.00   0.0  0
 61Q  CONST_102  CBM  CBN  CBO  NBA   180.00   0.0  0
 61Q  CONST_103  CBK  CBP  CBO  NBA   180.00   0.0  0
 61Q  CONST_104  OAC  CBJ  CBK  CBL     0.00   0.0  0
 61Q  CONST_105  H12  CCT  CCS  CCR     0.00   0.0  0
 61Q  CONST_106  H10  CCQ  CCP  NBH   180.00   0.0  0
 61Q  CONST_107  H14  CCV  CCN  CCO   180.00   0.0  0
 61Q  CONST_108  H13  CCU  CCT  CCS   180.00   0.0  0
 61Q  CONST_109  H26  CCJ  CCI  CCH     0.00   0.0  0
 61Q  CONST_110  H16  CCG  CCF  NBF   180.00   0.0  0
 61Q  CONST_111  H28  CCL  CCD  CCE   180.00   0.0  0
 61Q  CONST_112  H27  CCK  CCJ  CCI   180.00   0.0  0
 61Q  CONST_113  H40  CBZ  CBY  CBX     0.00   0.0  0
 61Q  CONST_114  H30  CBW  CBV  NBD   180.00   0.0  0
 61Q  CONST_115  H42  CCB  CBT  CBU   180.00   0.0  0
 61Q  CONST_116  H41  CCA  CBZ  CBY   180.00   0.0  0
 61Q  CONST_117  H44  CBR  CBQ  NBB   180.00   0.0  0
 61Q  CONST_118  H45  CBN  CBO  CBP   180.00   0.0  0
 61Q  CONST_119  H47  CBL  CBK  CBP   180.00   0.0  0
 61Q  CONST_120  H46  CBM  CBN  CBO   180.00   0.0  0
 61Q  CONST_121  CCF  CCM  NBG  CCN   180.00   0.0  0
 61Q  CONST_122  CBV  CCC  NBE  CCD   180.00   0.0  0
 61Q  CONST_123  CBQ  CBS  NBC  CBT   180.00   0.0  0
 61Q  CONST_124  CCM  NBG  CCN  CCO   180.00   0.0  0
 61Q  CONST_125  CCM  NBG  CCN  CCV     0.00   0.0  0
 61Q  CONST_126  CCC  NBE  CCD  CCE   180.00   0.0  0
 61Q  CONST_127  CCC  NBE  CCD  CCL     0.00   0.0  0
 61Q  CONST_128  CBS  NBC  CBT  CBU   180.00   0.0  0
 61Q  CONST_129  CBS  NBC  CBT  CCB     0.00   0.0  0
 61Q  CONST_134  H15  NBG  CCN  CCO     0.00   0.0  0
 61Q  CONST_135  H29  NBE  CCD  CCE     0.00   0.0  0
 61Q  CONST_136  H43  NBC  CBT  CBU     0.00   0.0  0
 61Q  CONST_137  OAV  CCM  NBG  CCN     0.00   0.0  0
 61Q  CONST_138  OAR  CCC  NBE  CCD     0.00   0.0  0
 61Q  CONST_139  OAJ  CBS  NBC  CBT     0.00   0.0  0
 61Q  Var_01     CCQ  CCR  OAW  CAA    -2.30  30.0  1
 61Q  Var_02     OBI  COW  CCP  CCQ    -2.37  30.0  3
 61Q  Var_03     NBF  CCF  CCM  NBG    11.07  30.0  1
 61Q  Var_04     CCI  CCH  OAU  CAH   178.89  30.0  2
 61Q  Var_05     CBW  CBV  CCC  NBE  -157.97  30.0  3
 61Q  Var_06     CBY  CBX  OAN  CAM  -171.43  30.0  2
 61Q  Var_07     NBB  CBQ  CBS  NBC    17.13  30.0  2
 61Q  Var_08     CAK  CAH  OAU  CCH  -177.04  30.0  1
 61Q  Var_09     CAO  CAM  OAN  CBX   174.85  30.0  3
 61Q  Var_10     CAS  CAQ  OAC  CBJ  -178.72  30.0  3
 61Q  Var_11     H8   CAA  OAW  CCR    66.63  30.0  1
 61Q  Var_12     CAA  CAD  CAF  NAB  -179.39  30.0  3
 61Q  Var_13     OAW  CAA  CAD  CAF   178.71  30.0  1
 61Q  Var_14     CAL  CAK  CAH  OAU   176.91  30.0  1
 61Q  Var_15     NAE  CAL  CAK  CAH   179.47  30.0  3
 61Q  Var_16     CAP  CAO  CAM  OAN   178.15  30.0  1
 61Q  Var_17     NAG  CAP  CAO  CAM   179.83  30.0  1
 61Q  Var_18     CAT  CAS  CAQ  OAC   178.78  30.0  3
 61Q  Var_19     NAI  CAT  CAS  CAQ  -179.56  30.0  3
 61Q  Var_20     H1   NAB  CAF  CAD    68.33  30.0  3
 61Q  Var_21     H23  NAE  CAL  CAK    67.08  30.0  3
 61Q  Var_22     H37  NAG  CAP  CAO   175.28  30.0  3
 61Q  Var_23     H54  NAI  CAT  CAS   175.88  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
 61Q  plan-1  OAW  0.020
 61Q  plan-1  CCR  0.020
 61Q  plan-1  CCQ  0.020
 61Q  plan-1  CCP  0.020
 61Q  plan-1  COW  0.020
 61Q  plan-1  NBH  0.020
 61Q  plan-1  CCO  0.020
 61Q  plan-1  CCS  0.020
 61Q  plan-1  CCT  0.020
 61Q  plan-1  CCU  0.020
 61Q  plan-1  CCV  0.020
 61Q  plan-1  CCN  0.020
 61Q  plan-1  NBG  0.020
 61Q  plan-1  H10  0.020
 61Q  plan-1  H12  0.020
 61Q  plan-1  H13  0.020
 61Q  plan-1  H14  0.020
 61Q  plan-2  CBO  0.020
 61Q  plan-2  NBA  0.020
 61Q  plan-2  OAY  0.020
 61Q  plan-2  OAZ  0.020
 61Q  plan-3  CCP  0.020
 61Q  plan-3  COW  0.020
 61Q  plan-3  OAX  0.020
 61Q  plan-3  OBI  0.020
 61Q  plan-4  CCM  0.020
 61Q  plan-4  CCF  0.020
 61Q  plan-4  CCG  0.020
 61Q  plan-4  CCH  0.020
 61Q  plan-4  OAU  0.020
 61Q  plan-4  NBF  0.020
 61Q  plan-4  CCE  0.020
 61Q  plan-4  CCI  0.020
 61Q  plan-4  CCJ  0.020
 61Q  plan-4  CCK  0.020
 61Q  plan-4  CCL  0.020
 61Q  plan-4  CCD  0.020
 61Q  plan-4  NBE  0.020
 61Q  plan-4  H16  0.020
 61Q  plan-4  H26  0.020
 61Q  plan-4  H27  0.020
 61Q  plan-4  H28  0.020
 61Q  plan-5  CCC  0.020
 61Q  plan-5  CBV  0.020
 61Q  plan-5  CBW  0.020
 61Q  plan-5  CBX  0.020
 61Q  plan-5  OAN  0.020
 61Q  plan-5  NBD  0.020
 61Q  plan-5  CBU  0.020
 61Q  plan-5  CBY  0.020
 61Q  plan-5  CBZ  0.020
 61Q  plan-5  CCA  0.020
 61Q  plan-5  CCB  0.020
 61Q  plan-5  CBT  0.020
 61Q  plan-5  NBC  0.020
 61Q  plan-5  H30  0.020
 61Q  plan-5  H40  0.020
 61Q  plan-5  H41  0.020
 61Q  plan-5  H42  0.020
 61Q  plan-6  CBS  0.020
 61Q  plan-6  CBQ  0.020
 61Q  plan-6  CBR  0.020
 61Q  plan-6  NBB  0.020
 61Q  plan-6  CBP  0.020
 61Q  plan-6  CBO  0.020
 61Q  plan-6  NBA  0.020
 61Q  plan-6  CBN  0.020
 61Q  plan-6  CBM  0.020
 61Q  plan-6  CBL  0.020
 61Q  plan-6  CBK  0.020
 61Q  plan-6  CBJ  0.020
 61Q  plan-6  OAC  0.020
 61Q  plan-6  H44  0.020
 61Q  plan-6  H45  0.020
 61Q  plan-6  H46  0.020
 61Q  plan-6  H47  0.020
 61Q  plan-7  CCN  0.020
 61Q  plan-7  NBG  0.020
 61Q  plan-7  CCM  0.020
 61Q  plan-7  OAV  0.020
 61Q  plan-7  CCF  0.020
 61Q  plan-7  H15  0.020
 61Q  plan-8  CCD  0.020
 61Q  plan-8  NBE  0.020
 61Q  plan-8  CCC  0.020
 61Q  plan-8  OAR  0.020
 61Q  plan-8  CBV  0.020
 61Q  plan-8  H29  0.020
 61Q  plan-9  CBT  0.020
 61Q  plan-9  NBC  0.020
 61Q  plan-9  CBS  0.020
 61Q  plan-9  OAJ  0.020
 61Q  plan-9  CBQ  0.020
 61Q  plan-9  H43  0.020

