# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:07:38 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[4-methyl-3-[[6-[2-[(1R,2S)-1-methylpyrrolidin-2-yl]ethylamino]pyridin-3-yl]carbonylamino]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C
#
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
 KQ7  KQ7  N-[4-methyl-3-[[6-[2-[(1R,2S)-1-methylpyrrolidin-2-yl]ethylamino]pyridin-3-yl]carbonylamino]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide  ligand  77  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KQ7
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
 KQ7  C1    C  CH2   0  -0.315    9.9235   2.3838   1.0111
 KQ7  N2    N  NT    0  -0.516    9.1905   1.4211   0.2043
 KQ7  C3    C  CH2   0  -0.321    9.9258   0.1981  -0.0452
 KQ7  C4    C  CH2   0  -0.182   11.3184   0.5231  -0.5586
 KQ7  O5    O  O2    0  -0.482   12.0147   1.3996   0.2937
 KQ7  C6    C  CH2   0  -0.192   11.3054   2.6099   0.4344
 KQ7  C7    C  CR6   0   0.573    7.8235   1.4447   0.1933
 KQ7  N8    N  N     0  -0.467    7.2365   2.5945   0.5315
 KQ7  C9    C  CR16  0  -0.048    5.9177   2.6858   0.4815
 KQ7  C10   C  CR16  0  -0.421    5.0785   1.6497   0.1170
 KQ7  C11   C  CR6   0   0.071    5.6762   0.4304  -0.2027
 KQ7  C12   C  CR16  0  -0.440    7.0530   0.3232  -0.1728
 KQ7  C13   C  C     0   0.538    4.8997  -0.7960  -0.5893
 KQ7  O14   O  O     0  -0.455    5.4202  -1.6898  -1.2326
 KQ7  N15   N  NH1   0  -0.764    3.6205  -0.8184  -0.1521
 KQ7  C16   C  CR6   0   0.376    2.6351  -1.7911  -0.3683
 KQ7  C17   C  CR16  0  -0.305    2.8867  -3.0820  -0.8257
 KQ7  C18   C  CR16  0  -0.301    1.8278  -3.9681  -0.9617
 KQ7  C19   C  CR6   0   0.061    0.5149  -3.6202  -0.6739
 KQ7  C20   C  CR6   0   0.311    0.2804  -2.3181  -0.2164
 KQ7  C21   C  CR16  0  -0.389    1.3264  -1.4219  -0.0602
 KQ7  C22   C  CH3   0  -0.748   -0.6075  -4.6004  -0.8414
 KQ7  N23   N  NH1   0  -0.772   -1.0384  -1.9455   0.1059
 KQ7  C24   C  C     0   0.527   -1.6699  -0.8326  -0.3563
 KQ7  O25   O  O     0  -0.471   -1.0872   0.0261  -0.9998
 KQ7  C26   C  CR6   0  -0.169   -3.1109  -0.7104  -0.0407
 KQ7  C27   C  CR16  0  -0.145   -3.7546   0.5112  -0.2807
 KQ7  C28   C  CR16  0  -0.399   -5.0943   0.6566  -0.0307
 KQ7  C29   C  CR6   0   0.520   -5.8110  -0.4562   0.4617
 KQ7  N30   N  N     0  -0.464   -5.2066  -1.6324   0.6839
 KQ7  C31   C  CR16  0  -0.079   -3.9156  -1.7408   0.4384
 KQ7  N32   N  NH1   0  -0.654   -7.1244  -0.4001   0.7268
 KQ7  C33   C  CH2   0  -0.250   -7.9593   0.7631   0.5337
 KQ7  C34   C  CH2   0  -0.454   -9.4114   0.4238   0.8179
 KQ7  C35   C  CH1   0  -0.057  -10.3438   1.6157   0.6456
 KQ7  C36   C  CH2   0  -0.466  -11.8087   1.2500   0.9487
 KQ7  C37   C  CH2   0  -0.457  -12.6039   2.0867  -0.0450
 KQ7  C38   C  CH2   0  -0.295  -11.6841   2.0465  -1.2595
 KQ7  N39   N  NT    0  -0.425  -10.3245   2.1446  -0.7284
 KQ7  C40   C  CH3   0  -0.533   -9.7716   3.4808  -0.8141
 KQ7  H1    H  HCH2  0   0.270    9.3861   3.3279   1.0357
 KQ7  H1A   H  HCH2  0   0.229   10.0075   2.0230   2.0452
 KQ7  H3    H  HCH2  0   0.234    9.9817  -0.4196   0.8611
 KQ7  H3A   H  HCH2  0   0.262    9.4355  -0.3942  -0.8164
 KQ7  H4    H  HCH2  0   0.246   11.8987  -0.3973  -0.6350
 KQ7  H4A   H  HCH2  0   0.207   11.2344   0.9547  -1.5658
 KQ7  H6    H  HCH2  0   0.207   11.2197   3.1207  -0.5351
 KQ7  H6A   H  HCH2  0   0.243   11.8784   3.2524   1.1042
 KQ7  H9    H  HCR6  0   0.266    5.4977   3.6504   0.7448
 KQ7  H10   H  HCR6  0   0.264    4.0119   1.8210   0.0741
 KQ7  H12   H  HCR6  0   0.275    7.5098  -0.6245  -0.4125
 KQ7  HN15  H  HNH1  0   0.425    3.3133  -0.0314   0.3982
 KQ7  H17   H  HCR6  0   0.278    3.8835  -3.4103  -1.0668
 KQ7  H18   H  HCR6  0   0.255    2.0389  -4.9702  -1.3141
 KQ7  H21   H  HCR6  0   0.275    1.1278  -0.4279   0.3177
 KQ7  H22   H  HCH3  0   0.249   -1.0545  -4.8790   0.1165
 KQ7  H22A  H  HCH3  0   0.251   -1.4085  -4.1965  -1.4632
 KQ7  H22B  H  HCH3  0   0.259   -0.2545  -5.5174  -1.3099
 KQ7  HN23  H  HNH1  0   0.412   -1.5706  -2.6218   0.6283
 KQ7  H27   H  HCR6  0   0.268   -3.1918   1.3529  -0.6620
 KQ7  H28   H  HCR6  0   0.276   -5.5842   1.6033  -0.2099
 KQ7  H31   H  HCR6  0   0.243   -3.5138  -2.7324   0.6261
 KQ7  HN32  H  HNH1  0   0.390   -7.5424  -1.2404   1.0936
 KQ7  H33   H  HCH2  0   0.227   -7.6344   1.5809   1.1883
 KQ7  H33A  H  HCH2  0   0.235   -7.8694   1.1199  -0.4969
 KQ7  H34   H  HCH2  0   0.230   -9.7343  -0.3828   0.1516
 KQ7  H34A  H  HCH2  0   0.233   -9.5061   0.0490   1.8424
 KQ7  H35   H  HCH1  0   0.220  -10.0258   2.4073   1.3379
 KQ7  H36   H  HCH2  0   0.223  -11.9771   0.1855   0.7580
 KQ7  H36A  H  HCH2  0   0.243  -12.0673   1.4391   1.9906
 KQ7  H37   H  HCH2  0   0.233  -13.5998   1.6905  -0.2463
 KQ7  H37A  H  HCH2  0   0.224  -12.7204   3.1122   0.3149
 KQ7  H38   H  HCH2  0   0.220  -11.8147   1.0956  -1.7891
 KQ7  H38A  H  HCH2  0   0.232  -11.8742   2.8417  -1.9822
 KQ7  H40   H  HCH3  0   0.229   -8.7464   3.4882  -0.4404
 KQ7  H40A  H  HCH3  0   0.232   -9.7350   3.8037  -1.8552
 KQ7  H40B  H  HCH3  0   0.196  -10.3323   4.2388  -0.2458

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
 KQ7  C1   N2    single    1.454  0.020  1.454
 KQ7  C1   C6    single    1.514  0.020  1.514
 KQ7  N2   C3    single    1.449  0.020  1.449
 KQ7  N2   C7    single    1.367  0.020  1.367
 KQ7  C3   C4    single    1.519  0.020  1.519
 KQ7  C4   O5    single    1.407  0.020  1.407
 KQ7  O5   C6    single    1.410  0.020  1.410
 KQ7  C7   N8    aromatic  1.335  0.020  1.335
 KQ7  C7   C12   aromatic  1.409  0.020  1.409
 KQ7  N8   C9    aromatic  1.323  0.020  1.323
 KQ7  C9   C10   aromatic  1.382  0.020  1.382
 KQ7  C10  C11   aromatic  1.395  0.020  1.395
 KQ7  C11  C12   aromatic  1.381  0.020  1.381
 KQ7  C11  C13   single    1.502  0.020  1.502
 KQ7  C13  O14   double    1.218  0.020  1.218
 KQ7  C13  N15   single    1.352  0.020  1.352
 KQ7  N15  C16   single    1.401  0.020  1.401
 KQ7  C16  C17   aromatic  1.393  0.020  1.393
 KQ7  C16  C21   aromatic  1.394  0.020  1.394
 KQ7  C17  C18   aromatic  1.387  0.020  1.387
 KQ7  C18  C19   aromatic  1.388  0.020  1.388
 KQ7  C19  C20   aromatic  1.400  0.020  1.400
 KQ7  C19  C22   single    1.500  0.020  1.500
 KQ7  C20  C21   aromatic  1.386  0.020  1.386
 KQ7  C20  N23   single    1.408  0.020  1.408
 KQ7  N23  C24   single    1.361  0.020  1.361
 KQ7  C24  O25   double    1.221  0.020  1.221
 KQ7  C24  C26   single    1.480  0.020  1.480
 KQ7  C26  C27   aromatic  1.402  0.020  1.402
 KQ7  C26  C31   aromatic  1.392  0.020  1.392
 KQ7  C27  C28   aromatic  1.371  0.020  1.371
 KQ7  C28  C29   aromatic  1.412  0.020  1.412
 KQ7  C29  N30   aromatic  1.341  0.020  1.341
 KQ7  C29  N32   single    1.341  0.020  1.341
 KQ7  N30  C31   aromatic  1.319  0.020  1.319
 KQ7  N32  C33   single    1.445  0.020  1.445
 KQ7  C33  C34   single    1.518  0.020  1.518
 KQ7  C34  C35   single    1.523  0.020  1.523
 KQ7  C35  C36   single    1.540  0.020  1.540
 KQ7  C35  N39   single    1.472  0.020  1.472
 KQ7  C36  C37   single    1.523  0.020  1.523
 KQ7  C37  C38   single    1.524  0.020  1.524
 KQ7  C38  N39   single    1.463  0.020  1.463
 KQ7  N39  C40   single    1.449  0.020  1.449
 KQ7  C1   H1    single    0.970  0.020  1.090
 KQ7  C1   H1A   single    0.970  0.020  1.090
 KQ7  C3   H3    single    0.970  0.020  1.090
 KQ7  C3   H3A   single    0.970  0.020  1.090
 KQ7  C4   H4    single    0.970  0.020  1.090
 KQ7  C4   H4A   single    0.970  0.020  1.090
 KQ7  C6   H6    single    0.970  0.020  1.090
 KQ7  C6   H6A   single    0.970  0.020  1.090
 KQ7  C9   H9    single    0.930  0.020  1.080
 KQ7  C10  H10   single    0.930  0.020  1.080
 KQ7  C12  H12   single    0.930  0.020  1.080
 KQ7  N15  HN15  single    0.860  0.020  1.020
 KQ7  C17  H17   single    0.930  0.020  1.080
 KQ7  C18  H18   single    0.930  0.020  1.080
 KQ7  C21  H21   single    0.930  0.020  1.080
 KQ7  C22  H22   single    0.970  0.020  1.090
 KQ7  C22  H22A  single    0.970  0.020  1.090
 KQ7  C22  H22B  single    0.970  0.020  1.090
 KQ7  N23  HN23  single    0.860  0.020  1.020
 KQ7  C27  H27   single    0.930  0.020  1.080
 KQ7  C28  H28   single    0.930  0.020  1.080
 KQ7  C31  H31   single    0.930  0.020  1.080
 KQ7  N32  HN32  single    0.860  0.020  1.020
 KQ7  C33  H33   single    0.970  0.020  1.090
 KQ7  C33  H33A  single    0.970  0.020  1.090
 KQ7  C34  H34   single    0.970  0.020  1.090
 KQ7  C34  H34A  single    0.970  0.020  1.090
 KQ7  C35  H35   single    0.970  0.020  1.090
 KQ7  C36  H36   single    0.970  0.020  1.090
 KQ7  C36  H36A  single    0.970  0.020  1.090
 KQ7  C37  H37   single    0.970  0.020  1.090
 KQ7  C37  H37A  single    0.970  0.020  1.090
 KQ7  C38  H38   single    0.970  0.020  1.090
 KQ7  C38  H38A  single    0.970  0.020  1.090
 KQ7  C40  H40   single    0.970  0.020  1.090
 KQ7  C40  H40A  single    0.970  0.020  1.090
 KQ7  C40  H40B  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
 KQ7  H1A   C1   H1    107.57  3.000
 KQ7  H1A   C1   C6    109.74  3.000
 KQ7  H1    C1   C6    109.28  3.000
 KQ7  H1A   C1   N2    110.09  3.000
 KQ7  H1    C1   N2    109.78  3.000
 KQ7  C6    C1   N2    110.34  3.000
 KQ7  C7    N2   C3    121.38  3.000
 KQ7  C7    N2   C1    119.80  3.000
 KQ7  C3    N2   C1    113.49  3.000
 KQ7  H3A   C3   H3    107.54  3.000
 KQ7  H3A   C3   C4    106.84  3.000
 KQ7  H3    C3   C4    110.64  3.000
 KQ7  H3A   C3   N2    110.65  3.000
 KQ7  H3    C3   N2    111.01  3.000
 KQ7  C4    C3   N2    110.05  3.000
 KQ7  H4A   C4   H4    107.93  3.000
 KQ7  H4A   C4   O5    110.39  3.000
 KQ7  H4    C4   O5    107.75  3.000
 KQ7  H4A   C4   C3    108.88  3.000
 KQ7  H4    C4   C3    109.32  3.000
 KQ7  O5    C4   C3    112.47  3.000
 KQ7  C6    O5   C4    110.26  3.000
 KQ7  H6A   C6   H6    107.99  3.000
 KQ7  H6A   C6   O5    107.62  3.000
 KQ7  H6    C6   O5    110.50  3.000
 KQ7  H6A   C6   C1    109.48  3.000
 KQ7  H6    C6   C1    109.52  3.000
 KQ7  O5    C6   C1    111.65  3.000
 KQ7  C12   C7   N8    120.74  3.000
 KQ7  C12   C7   N2    122.34  3.000
 KQ7  N8    C7   N2    116.91  3.000
 KQ7  C9    N8   C7    119.23  3.000
 KQ7  H9    C9   C10   119.71  3.000
 KQ7  H9    C9   N8    115.99  3.000
 KQ7  C10   C9   N8    124.30  3.000
 KQ7  H10   C10  C11   123.52  3.000
 KQ7  H10   C10  C9    119.38  3.000
 KQ7  C11   C10  C9    117.09  3.000
 KQ7  C13   C11  C12   117.22  3.000
 KQ7  C13   C11  C10   123.44  3.000
 KQ7  C12   C11  C10   119.34  3.000
 KQ7  H12   C12  C11   119.03  3.000
 KQ7  H12   C12  C7    121.70  3.000
 KQ7  C11   C12  C7    119.27  3.000
 KQ7  N15   C13  O14   124.26  3.000
 KQ7  N15   C13  C11   114.79  3.000
 KQ7  O14   C13  C11   120.94  3.000
 KQ7  HN15  N15  C16   114.31  3.000
 KQ7  HN15  N15  C13   116.86  3.000
 KQ7  C16   N15  C13   128.82  3.000
 KQ7  C21   C16  C17   119.18  3.000
 KQ7  C21   C16  N15   116.24  3.000
 KQ7  C17   C16  N15   124.55  3.000
 KQ7  H17   C17  C18   119.34  3.000
 KQ7  H17   C17  C16   121.56  3.000
 KQ7  C18   C17  C16   119.10  3.000
 KQ7  H18   C18  C19   118.92  3.000
 KQ7  H18   C18  C17   118.30  3.000
 KQ7  C19   C18  C17   122.78  3.000
 KQ7  C22   C19  C20   121.27  3.000
 KQ7  C22   C19  C18   121.39  3.000
 KQ7  C20   C19  C18   117.34  3.000
 KQ7  N23   C20  C21   120.66  3.000
 KQ7  N23   C20  C19   118.55  3.000
 KQ7  C21   C20  C19   120.78  3.000
 KQ7  H21   C21  C20   119.65  3.000
 KQ7  H21   C21  C16   119.53  3.000
 KQ7  C20   C21  C16   120.81  3.000
 KQ7  H22B  C22  H22A  107.73  3.000
 KQ7  H22B  C22  H22   107.16  3.000
 KQ7  H22A  C22  H22   107.07  3.000
 KQ7  H22B  C22  C19   110.85  3.000
 KQ7  H22A  C22  C19   111.78  3.000
 KQ7  H22   C22  C19   112.01  3.000
 KQ7  HN23  N23  C24   118.72  3.000
 KQ7  HN23  N23  C20   115.86  3.000
 KQ7  C24   N23  C20   125.00  3.000
 KQ7  C26   C24  O25   121.26  3.000
 KQ7  C26   C24  N23   116.55  3.000
 KQ7  O25   C24  N23   122.19  3.000
 KQ7  C31   C26  C27   116.01  3.000
 KQ7  C31   C26  C24   125.09  3.000
 KQ7  C27   C26  C24   118.85  3.000
 KQ7  H27   C27  C28   119.36  3.000
 KQ7  H27   C27  C26   119.97  3.000
 KQ7  C28   C27  C26   120.67  3.000
 KQ7  H28   C28  C29   121.19  3.000
 KQ7  H28   C28  C27   120.37  3.000
 KQ7  C29   C28  C27   118.43  3.000
 KQ7  N32   C29  N30   116.45  3.000
 KQ7  N32   C29  C28   122.21  3.000
 KQ7  N30   C29  C28   121.34  3.000
 KQ7  C31   N30  C29   118.85  3.000
 KQ7  H31   C31  N30   113.90  3.000
 KQ7  H31   C31  C26   121.41  3.000
 KQ7  N30   C31  C26   124.68  3.000
 KQ7  HN32  N32  C33   118.71  3.000
 KQ7  HN32  N32  C29   116.31  3.000
 KQ7  C33   N32  C29   124.98  3.000
 KQ7  H33A  C33  H33   107.13  3.000
 KQ7  H33A  C33  C34   109.13  3.000
 KQ7  H33   C33  C34   109.77  3.000
 KQ7  H33A  C33  N32   109.93  3.000
 KQ7  H33   C33  N32   110.45  3.000
 KQ7  C34   C33  N32   110.35  3.000
 KQ7  H34A  C34  H34   106.97  3.000
 KQ7  H34A  C34  C35   108.71  3.000
 KQ7  H34   C34  C35   109.09  3.000
 KQ7  H34A  C34  C33   109.53  3.000
 KQ7  H34   C34  C33   109.44  3.000
 KQ7  C35   C34  C33   112.92  3.000
 KQ7  H35   C35  N39   108.99  3.000
 KQ7  H35   C35  C36   108.81  3.000
 KQ7  N39   C35  C36   106.35  3.000
 KQ7  H35   C35  C34   108.38  3.000
 KQ7  N39   C35  C34   112.25  3.000
 KQ7  C36   C35  C34   111.98  3.000
 KQ7  H36A  C36  H36   107.38  3.000
 KQ7  H36A  C36  C37   113.85  3.000
 KQ7  H36   C36  C37   109.89  3.000
 KQ7  H36A  C36  C35   111.88  3.000
 KQ7  H36   C36  C35   110.07  3.000
 KQ7  C37   C36  C35   103.76  3.000
 KQ7  H37A  C37  H37   107.71  3.000
 KQ7  H37A  C37  C38   110.58  3.000
 KQ7  H37   C37  C38   113.23  3.000
 KQ7  H37A  C37  C36   110.87  3.000
 KQ7  H37   C37  C36   113.43  3.000
 KQ7  C38   C37  C36   100.97  3.000
 KQ7  H38A  C38  H38   106.95  3.000
 KQ7  H38A  C38  N39   110.70  3.000
 KQ7  H38   C38  N39   110.14  3.000
 KQ7  H38A  C38  C37   113.79  3.000
 KQ7  H38   C38  C37   109.63  3.000
 KQ7  N39   C38  C37   105.65  3.000
 KQ7  C40   N39  C38   113.28  3.000
 KQ7  C40   N39  C35   113.05  3.000
 KQ7  C38   N39  C35   107.61  3.000
 KQ7  H40B  C40  H40A  107.81  3.000
 KQ7  H40B  C40  H40   107.28  3.000
 KQ7  H40A  C40  H40   107.06  3.000
 KQ7  H40B  C40  N39   114.22  3.000
 KQ7  H40A  C40  N39   110.02  3.000
 KQ7  H40   C40  N39   110.16  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
 KQ7  CONST_01  C10   C9   N8   C7     0.00   0.0  0
 KQ7  CONST_02  C10   C11  C12  C7     0.00   0.0  0
 KQ7  CONST_03  C11   C12  C7   N8     0.00   0.0  0
 KQ7  CONST_04  C11   C10  C9   N8     0.00   0.0  0
 KQ7  CONST_05  C12   C7   N8   C9     0.00   0.0  0
 KQ7  CONST_06  C12   C11  C10  C9     0.00   0.0  0
 KQ7  CONST_07  C19   C18  C17  C16    0.00   0.0  0
 KQ7  CONST_08  C19   C20  C21  C16    0.00   0.0  0
 KQ7  CONST_09  C20   C21  C16  C17    0.00   0.0  0
 KQ7  CONST_10  C20   C19  C18  C17    0.00   0.0  0
 KQ7  CONST_11  C21   C16  C17  C18    0.00   0.0  0
 KQ7  CONST_12  C21   C20  C19  C18    0.00   0.0  0
 KQ7  CONST_13  C29   C28  C27  C26    0.00   0.0  0
 KQ7  CONST_14  C29   N30  C31  C26    0.00   0.0  0
 KQ7  CONST_15  N30   C31  C26  C27    0.00   0.0  0
 KQ7  CONST_16  N30   C29  C28  C27    0.00   0.0  0
 KQ7  CONST_17  C31   C26  C27  C28    0.00   0.0  0
 KQ7  CONST_18  C31   N30  C29  C28    0.00   0.0  0
 KQ7  CONST_19  C9    N8   C7   N2   180.00   0.0  0
 KQ7  CONST_20  C11   C12  C7   N2   180.00   0.0  0
 KQ7  CONST_21  C13   C11  C12  C7   180.00   0.0  0
 KQ7  CONST_22  C13   C11  C10  C9   180.00   0.0  0
 KQ7  CONST_23  C18   C17  C16  N15  180.00   0.0  0
 KQ7  CONST_24  C20   C21  C16  N15  180.00   0.0  0
 KQ7  CONST_25  N23   C20  C21  C16  180.00   0.0  0
 KQ7  CONST_26  C22   C19  C18  C17  180.00   0.0  0
 KQ7  CONST_27  N23   C20  C19  C18  180.00   0.0  0
 KQ7  CONST_28  C22   C19  C20  C21  180.00   0.0  0
 KQ7  CONST_29  C28   C27  C26  C24  180.00   0.0  0
 KQ7  CONST_30  N30   C31  C26  C24  180.00   0.0  0
 KQ7  CONST_31  N32   C29  C28  C27  180.00   0.0  0
 KQ7  CONST_32  N32   C29  N30  C31  180.00   0.0  0
 KQ7  CONST_33  H12   C12  C7   N2     0.00   0.0  0
 KQ7  CONST_34  H9    C9   N8   C7   180.00   0.0  0
 KQ7  CONST_35  H10   C10  C9   N8   180.00   0.0  0
 KQ7  CONST_36  H18   C18  C17  C16  180.00   0.0  0
 KQ7  CONST_37  H21   C21  C16  C17  180.00   0.0  0
 KQ7  CONST_38  H17   C17  C18  C19  180.00   0.0  0
 KQ7  CONST_39  H28   C28  C27  C26  180.00   0.0  0
 KQ7  CONST_40  H31   C31  C26  C27  180.00   0.0  0
 KQ7  CONST_41  H27   C27  C28  C29  180.00   0.0  0
 KQ7  CONST_42  C16   N15  C13  C11  180.00   0.0  0
 KQ7  CONST_43  C26   C24  N23  C20  180.00   0.0  0
 KQ7  CONST_45  C21   C16  N15  C13  180.00   0.0  0
 KQ7  CONST_48  C33   N32  C29  C28    0.00   0.0  0
 KQ7  CONST_49  C33   N32  C29  N30  180.00   0.0  0
 KQ7  CONST_52  HN32  N32  C29  C28  180.00   0.0  0
 KQ7  CONST_53  C16   N15  C13  O14    0.00   0.0  0
 KQ7  CONST_54  O25   C24  N23  C20    0.00   0.0  0
 KQ7  Var_01    C4    C3   N2   C1   -50.09  30.0  1
 KQ7  Var_02    N8    C7   N2   C1    22.64  30.0  2
 KQ7  Var_03    O5    C6   C1   N2   -55.13  30.0  1
 KQ7  Var_04    O5    C4   C3   N2    54.01  30.0  1
 KQ7  Var_05    C6    C1   N2   C3    51.00  30.0  1
 KQ7  Var_06    C38   C37  C36  C35   36.16  30.0  1
 KQ7  Var_07    C37   C38  N39  C35   26.18  30.0  1
 KQ7  Var_08    N39   C38  C37  C36  -38.82  30.0  1
 KQ7  Var_09    O14   C13  C11  C10  157.69  30.0  2
 KQ7  Var_10    C27   C26  C24  N23  168.83  30.0  2
 KQ7  Var_11    H22   C22  C19  C18  113.00  30.0  2
 KQ7  Var_12    H40   C40  N39  C35   59.40  30.0  3
 KQ7  Var_13    C34   C33  N32  C29  174.83  30.0  3
 KQ7  Var_14    C35   C34  C33  N32  179.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KQ7  chir_01  C35  C34  C36  N39  positiv

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
 KQ7  plan-1  C11   0.020
 KQ7  plan-1  C13   0.020
 KQ7  plan-1  O14   0.020
 KQ7  plan-1  N15   0.020
 KQ7  plan-1  C16   0.020
 KQ7  plan-1  HN15  0.020
 KQ7  plan-2  C20   0.020
 KQ7  plan-2  N23   0.020
 KQ7  plan-2  C24   0.020
 KQ7  plan-2  O25   0.020
 KQ7  plan-2  C26   0.020
 KQ7  plan-2  HN23  0.020
 KQ7  plan-3  N2    0.020
 KQ7  plan-3  C7    0.020
 KQ7  plan-3  N8    0.020
 KQ7  plan-3  C9    0.020
 KQ7  plan-3  C10   0.020
 KQ7  plan-3  C11   0.020
 KQ7  plan-3  C12   0.020
 KQ7  plan-3  C13   0.020
 KQ7  plan-3  H9    0.020
 KQ7  plan-3  H10   0.020
 KQ7  plan-3  H12   0.020
 KQ7  plan-4  N15   0.020
 KQ7  plan-4  C16   0.020
 KQ7  plan-4  C17   0.020
 KQ7  plan-4  C18   0.020
 KQ7  plan-4  C19   0.020
 KQ7  plan-4  C20   0.020
 KQ7  plan-4  C21   0.020
 KQ7  plan-4  C22   0.020
 KQ7  plan-4  N23   0.020
 KQ7  plan-4  H17   0.020
 KQ7  plan-4  H18   0.020
 KQ7  plan-4  H21   0.020
 KQ7  plan-5  C24   0.020
 KQ7  plan-5  C26   0.020
 KQ7  plan-5  C27   0.020
 KQ7  plan-5  C28   0.020
 KQ7  plan-5  C29   0.020
 KQ7  plan-5  N30   0.020
 KQ7  plan-5  C31   0.020
 KQ7  plan-5  N32   0.020
 KQ7  plan-5  H27   0.020
 KQ7  plan-5  H28   0.020
 KQ7  plan-5  H31   0.020
 KQ7  plan-6  C29   0.020
 KQ7  plan-6  N32   0.020
 KQ7  plan-6  C33   0.020
 KQ7  plan-6  HN32  0.020

