# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 06:28:00 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C
#
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
 KQQ  KQQ  3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide  ligand  71  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KQQ
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
 KQQ  OAH  O  O     0  -0.511  -7.0889  -1.2982  -0.6560
 KQQ  CAF  C  C     0   0.559  -7.5197  -0.1647  -0.4197
 KQQ  NAG  N  NH2   0  -0.822  -8.8346   0.0926  -0.3818
 KQQ  CAD  C  CR5   0  -0.456  -6.5982   0.9467  -0.1730
 KQQ  SAC  S  S2    0   0.233  -7.1210   2.5571   0.1768
 KQQ  CAB  C  CR15  0  -0.444  -5.5164   3.1103   0.2931
 KQQ  CAA  C  CR15  0  -0.199  -4.6005   2.1294   0.0796
 KQQ  CAE  C  CR5   0   0.428  -5.2122   0.8688  -0.1908
 KQQ  NAI  N  NH1   0  -0.786  -4.5713  -0.3201  -0.4445
 KQQ  C4   C  CR6   0   0.527  -3.2434  -0.6065  -0.5045
 KQQ  N3   N  N     0  -0.551  -2.3390   0.3377  -0.3354
 KQQ  C5   C  CR56  0  -0.149  -2.8438  -1.9339  -0.7513
 KQQ  CAP  C  CR15  0  -0.438  -3.4612  -3.2024  -0.9769
 KQQ  CAQ  C  CR15  0  -0.021  -2.4434  -4.0927  -1.1439
 KQQ  NAR  N  NR15  0  -0.668  -1.2374  -3.4383  -1.0327
 KQQ  C6   C  CR56  0   0.535  -1.4596  -2.1271  -0.7946
 KQQ  N1   N  N     0  -0.517  -0.5272  -1.1860  -0.6306
 KQQ  C2   C  CR6   0   0.606  -1.0336   0.0103  -0.4052
 KQQ  NAS  N  NH1   0  -0.774  -0.2140   1.0850  -0.2164
 KQQ  CAT  C  CR6   0   0.261   1.1690   1.1887  -0.1825
 KQQ  CAY  C  CR6   0   0.333   1.6927   2.4932  -0.0360
 KQQ  OAZ  O  O2    0  -0.488   0.7737   3.4790   0.0591
 KQQ  CBA  C  CH3   0  -0.433   1.2182   4.8092   0.2295
 KQQ  CAU  C  CR16  0  -0.369   2.0599   0.1327  -0.2787
 KQQ  CAV  C  CR6   0   0.276   3.4409   0.3458  -0.2160
 KQQ  CAW  C  CR6   0   0.167   3.9639   1.6283  -0.1016
 KQQ  CAX  C  CR16  0  -0.470   3.0562   2.6902  -0.0137
 KQQ  NBB  N  NT    0  -0.560   4.3302  -0.7551  -0.3301
 KQQ  C    C  C     0   0.523   4.2028  -1.8436   0.4861
 KQQ  CA   C  CH2   0  -0.429   5.3308  -2.8707   0.4312
 KQQ  N    N  NT    0  -0.396   5.1253  -3.9614   1.3502
 KQQ  CBL  C  CH3   0  -0.522   5.8878  -5.1270   0.9522
 KQQ  CBM  C  CH3   0  -0.532   5.4428  -3.5856   2.7128
 KQQ  O    O  O     0  -0.464   3.2354  -2.0077   1.2048
 KQQ  CBC  C  CH2   0  -0.363   5.5706  -0.4142  -1.0122
 KQQ  CBD  C  CH2   0  -0.424   6.2842   0.6475  -0.1993
 KQQ  CBE  C  CT    0  -0.160   5.4562   1.9402  -0.1254
 KQQ  CBG  C  CH3   0  -0.637   5.8634   2.7145   1.1319
 KQQ  CBF  C  CH3   0  -0.633   5.7578   2.7898  -1.3685
 KQQ  H1   H  HNH2  0   0.411  -9.4880  -0.6524  -0.5609
 KQQ  H2   H  HNH2  0   0.413  -9.2268   1.0001  -0.1971
 KQQ  H3   H  HCR5  0   0.311  -5.3163   4.1471   0.5156
 KQQ  H4   H  HCR5  0   0.299  -3.5368   2.2869   0.1114
 KQQ  H5   H  HNH1  0   0.434  -5.2198  -1.0876  -0.5980
 KQQ  H6   H  HCR5  0   0.251  -4.5139  -3.4349  -1.0128
 KQQ  H7   H  HCR5  0   0.286  -2.4742  -5.1526  -1.3338
 KQQ  H8   H  HNR5  0   0.412  -0.3310  -3.8680  -1.1232
 KQQ  H9   H  HNH1  0   0.405  -0.7177   1.9464  -0.0751
 KQQ  H10  H  HCH3  0   0.230   1.8062   4.9249   1.1436
 KQQ  H11  H  HCH3  0   0.229   1.8150   5.1502  -0.6205
 KQQ  H12  H  HCH3  0   0.263   0.3265   5.4262   0.3032
 KQQ  H13  H  HCR6  0   0.294   1.6754  -0.8632  -0.4114
 KQQ  H14  H  HCR6  0   0.273   3.4451   3.6964   0.0738
 KQQ  H15  H  HCH2  0   0.284   5.3727  -3.2674  -0.5883
 KQQ  H16  H  HCH2  0   0.235   6.3025  -2.3768   0.6014
 KQQ  H18  H  HCH3  0   0.193   6.9764  -4.9609   0.9475
 KQQ  H19  H  HCH3  0   0.235   5.6845  -5.9492   1.6398
 KQQ  H20  H  HCH3  0   0.235   5.5944  -5.4498  -0.0478
 KQQ  H21  H  HCH3  0   0.191   6.4989  -3.2979   2.8392
 KQQ  H22  H  HCH3  0   0.241   4.8263  -2.7507   3.0398
 KQQ  H23  H  HCH3  0   0.234   5.2448  -4.4229   3.3833
 KQQ  H24  H  HCH2  0   0.280   6.1904  -1.2934  -1.1558
 KQQ  H25  H  HCH2  0   0.262   5.3229  -0.0504  -2.0127
 KQQ  H26  H  HCH2  0   0.240   6.4616   0.2482   0.8049
 KQQ  H27  H  HCH2  0   0.244   7.2662   0.8663  -0.6248
 KQQ  H28  H  HCH3  0   0.231   6.9401   2.8967   1.1305
 KQQ  H29  H  HCH3  0   0.229   5.3678   3.6840   1.1967
 KQQ  H30  H  HCH3  0   0.231   5.6201   2.1514   2.0343
 KQQ  H31  H  HCH3  0   0.230   5.5236   2.2499  -2.2877
 KQQ  H32  H  HCH3  0   0.231   5.1780   3.7135  -1.3764
 KQQ  H33  H  HCH3  0   0.230   6.8153   3.0599  -1.3970

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
 KQQ  CBM  N    single    1.449  0.020  1.449
 KQQ  N    CBL  single    1.449  0.020  1.449
 KQQ  N    CA   single    1.441  0.020  1.441
 KQQ  CA   C    single    1.527  0.020  1.527
 KQQ  O    C    double    1.216  0.020  1.216
 KQQ  NAG  CAF  single    1.340  0.020  1.340
 KQQ  C    NBB  single    1.366  0.020  1.366
 KQQ  CAF  OAH  double    1.235  0.020  1.235
 KQQ  CAF  CAD  single    1.465  0.020  1.465
 KQQ  SAC  CAD  aromatic  1.729  0.020  1.729
 KQQ  SAC  CAB  aromatic  1.701  0.020  1.701
 KQQ  CAD  CAE  aromatic  1.388  0.020  1.388
 KQQ  NBB  CBC  single    1.456  0.020  1.456
 KQQ  NBB  CAV  single    1.420  0.020  1.420
 KQQ  CBC  CBD  single    1.516  0.020  1.516
 KQQ  CAE  NAI  single    1.374  0.020  1.374
 KQQ  CAE  CAA  aromatic  1.427  0.020  1.427
 KQQ  CBD  CBE  single    1.537  0.020  1.537
 KQQ  CAB  CAA  aromatic  1.359  0.020  1.359
 KQQ  NAI  C4   single    1.360  0.020  1.360
 KQQ  CAV  CAU  aromatic  1.399  0.020  1.399
 KQQ  CAV  CAW  aromatic  1.390  0.020  1.390
 KQQ  CAU  CAT  aromatic  1.385  0.020  1.385
 KQQ  C4   C5   aromatic  1.408  0.020  1.408
 KQQ  C4   N3   aromatic  1.318  0.020  1.318
 KQQ  CAP  C5   aromatic  1.429  0.020  1.429
 KQQ  CAP  CAQ  aromatic  1.363  0.020  1.363
 KQQ  C5   C6   aromatic  1.398  0.020  1.398
 KQQ  N3   C2   aromatic  1.348  0.020  1.348
 KQQ  CBG  CBE  single    1.532  0.020  1.532
 KQQ  CBE  CAW  single    1.525  0.020  1.525
 KQQ  CBE  CBF  single    1.536  0.020  1.536
 KQQ  CAQ  NAR  aromatic  1.377  0.020  1.377
 KQQ  CAW  CAX  aromatic  1.400  0.020  1.400
 KQQ  CAT  NAS  single    1.387  0.020  1.387
 KQQ  CAT  CAY  aromatic  1.413  0.020  1.413
 KQQ  C2   N1   aromatic  1.318  0.020  1.318
 KQQ  C2   NAS  single    1.365  0.020  1.365
 KQQ  C6   NAR  aromatic  1.351  0.020  1.351
 KQQ  C6   N1   aromatic  1.335  0.020  1.335
 KQQ  CAX  CAY  aromatic  1.378  0.020  1.378
 KQQ  CAY  OAZ  single    1.351  0.020  1.351
 KQQ  OAZ  CBA  single    1.413  0.020  1.413
 KQQ  NAG  H1   single    0.860  0.020  1.020
 KQQ  NAG  H2   single    0.860  0.020  1.020
 KQQ  CAB  H3   single    0.930  0.020  1.080
 KQQ  CAA  H4   single    0.930  0.020  1.080
 KQQ  NAI  H5   single    0.860  0.020  1.020
 KQQ  CAP  H6   single    0.930  0.020  1.080
 KQQ  CAQ  H7   single    0.930  0.020  1.080
 KQQ  NAR  H8   single    0.860  0.020  1.020
 KQQ  NAS  H9   single    0.860  0.020  1.020
 KQQ  CBA  H10  single    0.970  0.020  1.090
 KQQ  CBA  H11  single    0.970  0.020  1.090
 KQQ  CBA  H12  single    0.970  0.020  1.090
 KQQ  CAU  H13  single    0.930  0.020  1.080
 KQQ  CAX  H14  single    0.930  0.020  1.080
 KQQ  CA   H15  single    0.970  0.020  1.090
 KQQ  CA   H16  single    0.970  0.020  1.090
 KQQ  CBL  H18  single    0.970  0.020  1.090
 KQQ  CBL  H19  single    0.970  0.020  1.090
 KQQ  CBL  H20  single    0.970  0.020  1.090
 KQQ  CBM  H21  single    0.970  0.020  1.090
 KQQ  CBM  H22  single    0.970  0.020  1.090
 KQQ  CBM  H23  single    0.970  0.020  1.090
 KQQ  CBC  H24  single    0.970  0.020  1.090
 KQQ  CBC  H25  single    0.970  0.020  1.090
 KQQ  CBD  H26  single    0.970  0.020  1.090
 KQQ  CBD  H27  single    0.970  0.020  1.090
 KQQ  CBG  H28  single    0.970  0.020  1.090
 KQQ  CBG  H29  single    0.970  0.020  1.090
 KQQ  CBG  H30  single    0.970  0.020  1.090
 KQQ  CBF  H31  single    0.970  0.020  1.090
 KQQ  CBF  H32  single    0.970  0.020  1.090
 KQQ  CBF  H33  single    0.970  0.020  1.090

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
 KQQ  CAD  CAF  NAG  117.83  3.000
 KQQ  CAD  CAF  OAH  120.60  3.000
 KQQ  NAG  CAF  OAH  121.57  3.000
 KQQ  H2   NAG  H1   116.56  3.000
 KQQ  H2   NAG  CAF  124.12  3.000
 KQQ  H1   NAG  CAF  119.31  3.000
 KQQ  CAE  CAD  SAC  110.90  3.000
 KQQ  CAE  CAD  CAF  125.69  3.000
 KQQ  SAC  CAD  CAF  123.41  3.000
 KQQ  CAB  SAC  CAD   91.80  3.000
 KQQ  H3   CAB  CAA  126.93  3.000
 KQQ  H3   CAB  SAC  120.09  3.000
 KQQ  CAA  CAB  SAC  112.97  3.000
 KQQ  H4   CAA  CAE  123.97  3.000
 KQQ  H4   CAA  CAB  123.79  3.000
 KQQ  CAE  CAA  CAB  112.24  3.000
 KQQ  NAI  CAE  CAA  126.82  3.000
 KQQ  CAA  CAE  CAD  112.08  3.000
 KQQ  NAI  CAE  CAD  121.10  3.000
 KQQ  H5   NAI  C4   117.22  3.000
 KQQ  H5   NAI  CAE  112.55  3.000
 KQQ  C4   NAI  CAE  130.23  3.000
 KQQ  C5   C4   N3   120.19  3.000
 KQQ  N3   C4   NAI  120.90  3.000
 KQQ  C5   C4   NAI  118.91  3.000
 KQQ  C2   N3   C4   118.94  3.000
 KQQ  C6   C5   CAP  107.47  3.000
 KQQ  C6   C5   C4   114.62  3.000
 KQQ  CAP  C5   C4   137.91  3.000
 KQQ  H6   CAP  CAQ  125.74  3.000
 KQQ  H6   CAP  C5   128.20  3.000
 KQQ  CAQ  CAP  C5   106.06  3.000
 KQQ  H7   CAQ  NAR  120.47  3.000
 KQQ  H7   CAQ  CAP  130.03  3.000
 KQQ  NAR  CAQ  CAP  109.50  3.000
 KQQ  H8   NAR  C6   125.30  3.000
 KQQ  H8   NAR  CAQ  125.33  3.000
 KQQ  C6   NAR  CAQ  109.36  3.000
 KQQ  N1   C6   NAR  126.23  3.000
 KQQ  N1   C6   C5   126.17  3.000
 KQQ  NAR  C6   C5   107.60  3.000
 KQQ  C2   N1   C6   113.11  3.000
 KQQ  NAS  C2   N1   120.50  3.000
 KQQ  NAS  C2   N3   112.53  3.000
 KQQ  N1   C2   N3   126.97  3.000
 KQQ  H9   NAS  CAT  115.53  3.000
 KQQ  H9   NAS  C2   113.10  3.000
 KQQ  CAT  NAS  C2   131.37  3.000
 KQQ  CAU  CAT  CAY  118.20  3.000
 KQQ  CAY  CAT  NAS  116.16  3.000
 KQQ  CAU  CAT  NAS  125.63  3.000
 KQQ  CAX  CAY  OAZ  124.59  3.000
 KQQ  OAZ  CAY  CAT  115.39  3.000
 KQQ  CAX  CAY  CAT  120.02  3.000
 KQQ  CBA  OAZ  CAY  118.78  3.000
 KQQ  H12  CBA  H11  108.87  3.000
 KQQ  H12  CBA  H10  108.94  3.000
 KQQ  H11  CBA  H10  108.88  3.000
 KQQ  H12  CBA  OAZ  106.53  3.000
 KQQ  H11  CBA  OAZ  111.82  3.000
 KQQ  H10  CBA  OAZ  111.70  3.000
 KQQ  H13  CAU  CAV  119.96  3.000
 KQQ  H13  CAU  CAT  118.98  3.000
 KQQ  CAV  CAU  CAT  121.06  3.000
 KQQ  NBB  CAV  CAW  119.11  3.000
 KQQ  CAW  CAV  CAU  121.05  3.000
 KQQ  NBB  CAV  CAU  119.78  3.000
 KQQ  CBE  CAW  CAX  118.72  3.000
 KQQ  CAX  CAW  CAV  117.47  3.000
 KQQ  CBE  CAW  CAV  123.76  3.000
 KQQ  H14  CAX  CAW  118.51  3.000
 KQQ  H14  CAX  CAY  119.33  3.000
 KQQ  CAW  CAX  CAY  122.16  3.000
 KQQ  CBC  NBB  C    123.07  3.000
 KQQ  CBC  NBB  CAV  112.94  3.000
 KQQ  C    NBB  CAV  120.75  3.000
 KQQ  O    C    CA   121.21  3.000
 KQQ  O    C    NBB  122.32  3.000
 KQQ  CA   C    NBB  116.46  3.000
 KQQ  H16  CA   H15  105.80  3.000
 KQQ  H16  CA   N    111.47  3.000
 KQQ  H15  CA   N    108.97  3.000
 KQQ  H16  CA   C    110.13  3.000
 KQQ  H15  CA   C    107.80  3.000
 KQQ  N    CA   C    112.39  3.000
 KQQ  CBM  N    CBL  110.60  3.000
 KQQ  CBL  N    CA   111.03  3.000
 KQQ  CBM  N    CA   111.85  3.000
 KQQ  H20  CBL  H19  107.74  3.000
 KQQ  H20  CBL  H18  107.85  3.000
 KQQ  H19  CBL  H18  107.50  3.000
 KQQ  H20  CBL  N    110.38  3.000
 KQQ  H19  CBL  N    109.58  3.000
 KQQ  H18  CBL  N    113.59  3.000
 KQQ  H23  CBM  H22  107.55  3.000
 KQQ  H23  CBM  H21  107.69  3.000
 KQQ  H22  CBM  H21  107.95  3.000
 KQQ  H23  CBM  N    109.83  3.000
 KQQ  H22  CBM  N    110.95  3.000
 KQQ  H21  CBM  N    112.68  3.000
 KQQ  H25  CBC  H24  106.14  3.000
 KQQ  H25  CBC  CBD  111.38  3.000
 KQQ  H24  CBC  CBD  111.69  3.000
 KQQ  H25  CBC  NBB  108.28  3.000
 KQQ  H24  CBC  NBB  111.03  3.000
 KQQ  CBD  CBC  NBB  108.29  3.000
 KQQ  H27  CBD  H26  106.54  3.000
 KQQ  H27  CBD  CBE  109.54  3.000
 KQQ  H26  CBD  CBE  110.48  3.000
 KQQ  H27  CBD  CBC  110.77  3.000
 KQQ  H26  CBD  CBC  108.22  3.000
 KQQ  CBE  CBD  CBC  111.18  3.000
 KQQ  CBF  CBE  CBG  109.43  3.000
 KQQ  CBF  CBE  CBD  108.70  3.000
 KQQ  CBG  CBE  CBD  108.75  3.000
 KQQ  CBF  CBE  CAW  108.55  3.000
 KQQ  CBG  CBE  CAW  110.53  3.000
 KQQ  CBD  CBE  CAW  110.85  3.000
 KQQ  H30  CBG  H29  107.95  3.000
 KQQ  H30  CBG  H28  107.87  3.000
 KQQ  H29  CBG  H28  107.44  3.000
 KQQ  H30  CBG  CBE  111.02  3.000
 KQQ  H29  CBG  CBE  112.17  3.000
 KQQ  H28  CBG  CBE  110.20  3.000
 KQQ  H33  CBF  H32  107.77  3.000
 KQQ  H33  CBF  H31  107.96  3.000
 KQQ  H32  CBF  H31  107.38  3.000
 KQQ  H33  CBF  CBE  110.38  3.000
 KQQ  H32  CBF  CBE  111.71  3.000
 KQQ  H31  CBF  CBE  111.47  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
 KQQ  CONST_01  CAA  CAB  SAC  CAD     0.00   0.0  0
 KQQ  CONST_02  CAB  CAA  CAE  CAD     0.00   0.0  0
 KQQ  CONST_03  CAA  CAE  CAD  SAC     0.00   0.0  0
 KQQ  CONST_04  CAE  CAA  CAB  SAC     0.00   0.0  0
 KQQ  CONST_05  CAE  CAD  SAC  CAB     0.00   0.0  0
 KQQ  CONST_06  CAQ  CAP  C5   C4    180.00   0.0  0
 KQQ  CONST_07  NAR  C6   C5   C4    180.00   0.0  0
 KQQ  CONST_08  N1   C6   C5   C4      0.00   0.0  0
 KQQ  CONST_09  N1   C2   N3   C4      0.00   0.0  0
 KQQ  CONST_10  CAP  C5   C4   N3    180.00   0.0  0
 KQQ  CONST_11  C6   C5   C4   N3      0.00   0.0  0
 KQQ  CONST_12  C6   N1   C2   N3      0.00   0.0  0
 KQQ  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 KQQ  CONST_14  NAR  CAQ  CAP  C5      0.00   0.0  0
 KQQ  CONST_15  CAQ  NAR  C6   C5      0.00   0.0  0
 KQQ  CONST_16  C2   N1   C6   C5      0.00   0.0  0
 KQQ  CONST_17  NAR  C6   C5   CAP     0.00   0.0  0
 KQQ  CONST_18  N1   C6   C5   CAP   180.00   0.0  0
 KQQ  CONST_19  C6   NAR  CAQ  CAP     0.00   0.0  0
 KQQ  CONST_20  C6   C5   CAP  CAQ     0.00   0.0  0
 KQQ  CONST_21  N1   C6   NAR  CAQ   180.00   0.0  0
 KQQ  CONST_22  C2   N1   C6   NAR   180.00   0.0  0
 KQQ  CONST_23  CAW  CAV  CAU  CAT     0.00   0.0  0
 KQQ  CONST_24  CAW  CAX  CAY  CAT     0.00   0.0  0
 KQQ  CONST_25  CAV  CAU  CAT  CAY     0.00   0.0  0
 KQQ  CONST_26  CAV  CAW  CAX  CAY     0.00   0.0  0
 KQQ  CONST_27  CAX  CAW  CAV  CAU     0.00   0.0  0
 KQQ  CONST_28  CAX  CAY  CAT  CAU     0.00   0.0  0
 KQQ  CONST_29  CAB  SAC  CAD  CAF   180.00   0.0  0
 KQQ  CONST_30  CAA  CAE  CAD  CAF   180.00   0.0  0
 KQQ  CONST_31  NAI  CAE  CAD  SAC   180.00   0.0  0
 KQQ  CONST_32  NAI  CAE  CAA  CAB   180.00   0.0  0
 KQQ  CONST_33  CAP  C5   C4   NAI     0.00   0.0  0
 KQQ  CONST_34  C6   C5   C4   NAI   180.00   0.0  0
 KQQ  CONST_35  C2   N3   C4   NAI   180.00   0.0  0
 KQQ  CONST_36  NAS  C2   N3   C4    180.00   0.0  0
 KQQ  CONST_37  NAS  C2   N1   C6    180.00   0.0  0
 KQQ  CONST_38  CAV  CAU  CAT  NAS   180.00   0.0  0
 KQQ  CONST_39  CAX  CAY  CAT  NAS   180.00   0.0  0
 KQQ  CONST_40  CAU  CAT  CAY  OAZ   180.00   0.0  0
 KQQ  CONST_41  CAW  CAX  CAY  OAZ   180.00   0.0  0
 KQQ  CONST_42  H3   CAB  SAC  CAD   180.00   0.0  0
 KQQ  CONST_43  H4   CAA  CAE  CAD   180.00   0.0  0
 KQQ  CONST_44  H6   CAP  C5   C4      0.00   0.0  0
 KQQ  CONST_45  H7   CAQ  CAP  C5    180.00   0.0  0
 KQQ  CONST_46  H8   NAR  C6   C5    180.00   0.0  0
 KQQ  CONST_47  H14  CAX  CAY  CAT   180.00   0.0  0
 KQQ  CONST_48  H13  CAU  CAT  CAY   180.00   0.0  0
 KQQ  CONST_49  CA   C    NBB  CAV   180.00   0.0  0
 KQQ  CONST_50  O    C    NBB  CAV     0.00   0.0  0
 KQQ  CONST_51  CBC  NBB  C    CA      0.00   0.0  0
 KQQ  CONST_52  CBC  NBB  C    O     180.00   0.0  0
 KQQ  CONST_53  H1   NAG  CAF  CAD   180.00   0.0  0
 KQQ  CONST_54  H2   NAG  CAF  CAD     0.00   0.0  0
 KQQ  Var_01    CBC  NBB  CAV  CAU   145.94  30.0  1
 KQQ  Var_02    CBD  CBC  NBB  CAV    61.77  30.0  1
 KQQ  Var_03    CBD  CBE  CAW  CAV    -3.68  30.0  1
 KQQ  Var_04    CBC  CBD  CBE  CAW    33.77  30.0  1
 KQQ  Var_05    CBE  CBD  CBC  NBB   -63.29  30.0  1
 KQQ  Var_06    C4   NAI  CAE  CAD  -179.88  30.0  2
 KQQ  Var_07    C5   C4   NAI  CAE   178.33  30.0  2
 KQQ  Var_08    CAT  NAS  C2   N3    178.59  30.0  2
 KQQ  Var_09    CAU  CAT  NAS  C2     -3.46  30.0  3
 KQQ  Var_10    SAC  CAD  CAF  OAH  -179.49  30.0  2
 KQQ  Var_11    CAX  CAY  OAZ  CBA    -1.77  30.0  3
 KQQ  Var_12    H28  CBG  CBE  CAW   177.52  30.0  3
 KQQ  Var_13    H31  CBF  CBE  CAW   -61.98  30.0  3
 KQQ  Var_14    N    CA   C    NBB   178.45  30.0  3
 KQQ  Var_15    H10  CBA  OAZ  CAY   -59.95  30.0  3
 KQQ  Var_16    CBM  N    CA   C     -77.33  30.0  2
 KQQ  Var_17    H21  CBM  N    CA    -61.80  30.0  3
 KQQ  Var_18    H18  CBL  N    CA     62.01  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
 KQQ  plan-1  CAF  0.020
 KQQ  plan-1  CAD  0.020
 KQQ  plan-1  SAC  0.020
 KQQ  plan-1  CAB  0.020
 KQQ  plan-1  CAA  0.020
 KQQ  plan-1  CAE  0.020
 KQQ  plan-1  NAI  0.020
 KQQ  plan-1  H3   0.020
 KQQ  plan-1  H4   0.020
 KQQ  plan-2  NAI  0.020
 KQQ  plan-2  C4   0.020
 KQQ  plan-2  N3   0.020
 KQQ  plan-2  C5   0.020
 KQQ  plan-2  CAP  0.020
 KQQ  plan-2  CAQ  0.020
 KQQ  plan-2  NAR  0.020
 KQQ  plan-2  C6   0.020
 KQQ  plan-2  N1   0.020
 KQQ  plan-2  C2   0.020
 KQQ  plan-2  NAS  0.020
 KQQ  plan-2  H6   0.020
 KQQ  plan-2  H7   0.020
 KQQ  plan-2  H8   0.020
 KQQ  plan-3  NAS  0.020
 KQQ  plan-3  CAT  0.020
 KQQ  plan-3  CAY  0.020
 KQQ  plan-3  OAZ  0.020
 KQQ  plan-3  CAU  0.020
 KQQ  plan-3  CAV  0.020
 KQQ  plan-3  CAW  0.020
 KQQ  plan-3  CAX  0.020
 KQQ  plan-3  NBB  0.020
 KQQ  plan-3  CBE  0.020
 KQQ  plan-3  H13  0.020
 KQQ  plan-3  H14  0.020
 KQQ  plan-4  OAH  0.020
 KQQ  plan-4  CAF  0.020
 KQQ  plan-4  NAG  0.020
 KQQ  plan-4  CAD  0.020
 KQQ  plan-4  H1   0.020
 KQQ  plan-4  H2   0.020
 KQQ  plan-5  CAV  0.020
 KQQ  plan-5  NBB  0.020
 KQQ  plan-5  C    0.020
 KQQ  plan-5  CA   0.020
 KQQ  plan-5  O    0.020
 KQQ  plan-5  CBC  0.020

