# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 17:53:44 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6
#
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
 KQV  KQV  '[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)'  ligand  101  59  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KQV
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
 KQV  C1   C  CR6    0  -0.054  -5.1091  -2.6412  -1.2980
 KQV  C2   C  CR16   0  -0.415  -4.3935  -1.8802  -2.1978
 KQV  C3   C  CR56   0   0.094  -3.7691  -0.7049  -1.7555
 KQV  C4   C  CR56   0   0.339  -3.9002  -0.3130  -0.4082
 KQV  C5   C  CR5    0   0.218  -2.6243   1.1990  -1.4361
 KQV  C6   C  C      0   0.581  -1.7896   2.3936  -1.6231
 KQV  C7   C  CH1    0  -0.204  -1.1020   4.5659  -0.7402
 KQV  C8   C  C      0   0.581   0.3239   4.2538  -0.2514
 KQV  O1   O  O      0  -0.889  -8.0972  -5.1810  -2.3025
 KQV  N1   N  NH1    0  -0.681  -1.9217   3.3699  -0.6951
 KQV  N2   N  NT     0  -0.474   0.6251   3.9058   1.0195
 KQV  N    N  NR15   0  -0.755  -3.2160   0.8530  -0.2441
 KQV  C    C  CT     0   0.453  -5.8040  -3.9009  -1.7109
 KQV  O    O  OP    -1  -0.881  -7.8481  -2.6989  -2.9389
 KQV  O8   O  O      0  -0.472  -1.0180   2.4827  -2.5672
 KQV  C37  C  CR15   0  -0.396  -2.9464   0.2693  -2.3880
 KQV  C38  C  CR16   0  -0.302  -4.6255  -1.0744   0.5096
 KQV  C39  C  CR16   0  -0.289  -5.2227  -2.2245   0.0481
 KQV  F1   F  F      0  -0.385  -5.4695  -4.8916  -0.7994
 KQV  P    P  P      0   1.101  -7.6796  -3.7763  -1.8734
 KQV  O2   O  OP    -1  -0.875  -8.1264  -3.3802  -0.4682
 KQV  F    F  F      0  -0.376  -5.2621  -4.3401  -2.9031
 KQV  C36  C  CH2    0  -0.334  -1.8062   5.8052  -0.1918
 KQV  N6   N  NT     0  -0.442  -1.8413   5.9836   1.2393
 KQV  C34  C  C      0   0.518  -1.3603   7.1371   1.7814
 KQV  O6   O  O      0  -0.490  -0.8381   8.0045   1.0966
 KQV  C35  C  CH3    0  -0.811  -1.5150   7.3278   3.2726
 KQV  C33  C  CH2    0  -0.358  -2.4806   4.9428   2.0155
 KQV  C32  C  CH2    0  -0.496  -1.5713   3.7427   2.3348
 KQV  C31  C  CH1    0  -0.026  -0.0815   4.0365   2.3085
 KQV  O7   O  O      0  -0.484   1.1991   4.2278  -1.1080
 KQV  C30  C  CH2    0  -0.457   0.6840   3.0765   3.2120
 KQV  C29  C  CH2    0  -0.480   2.1110   3.1924   2.7153
 KQV  C9   C  CH1    0  -0.215   1.9386   3.2944   1.1981
 KQV  C10  C  C      0   0.588   1.9187   1.8996   0.5741
 KQV  O5   O  O      0  -0.476   0.9204   1.2000   0.6181
 KQV  N3   N  NH1    0  -0.636   3.0905   1.5021   0.0528
 KQV  C11  C  CH1    0  -0.232   3.3267   0.1754  -0.4580
 KQV  C12  C  CH2    0  -0.400   3.2405   0.0940  -1.9885
 KQV  C13  C  CH2    0  -0.597   1.8697   0.5045  -2.4968
 KQV  C14  C  C      0   0.518   1.6781   0.2675  -3.9819
 KQV  O3   O  O      0  -0.501   2.4844  -0.3506  -4.6652
 KQV  N4   N  NH2    0  -0.837   0.5402   0.7796  -4.4737
 KQV  C15  C  C      0   0.572   4.7085  -0.2839  -0.0058
 KQV  O4   O  O      0  -0.478   5.6238   0.5021   0.1771
 KQV  N5   N  NH1    0  -0.645   4.8441  -1.6124   0.1224
 KQV  C16  C  CH1    0  -0.208   6.1114  -2.2344   0.4489
 KQV  C23  C  CR6    0   0.144   6.4774  -2.1069   1.9154
 KQV  C28  C  CR16   0  -0.288   7.8110  -2.2619   2.2850
 KQV  C27  C  CR16   0  -0.244   8.1892  -2.1940   3.6174
 KQV  C26  C  CR16   0  -0.267   7.2336  -1.9704   4.6018
 KQV  C25  C  CR16   0  -0.243   5.9035  -1.8129   4.2398
 KQV  C24  C  CR16   0  -0.310   5.5275  -1.8796   2.9031
 KQV  C17  C  CR6    0   0.134   6.0744  -3.6840   0.0130
 KQV  C22  C  CR16   0  -0.323   6.7966  -4.0946  -1.1016
 KQV  C21  C  CR16   0  -0.240   6.7500  -5.4166  -1.5263
 KQV  C20  C  CR16   0  -0.264   5.9724  -6.3393  -0.8412
 KQV  C19  C  CR16   0  -0.239   5.2465  -5.9354   0.2728
 KQV  C18  C  CR16   0  -0.286   5.3016  -4.6169   0.7006
 KQV  H1   H  HCR6   0   0.246  -4.2982  -2.1761  -3.2338
 KQV  H2   H  HCH1   0   0.302  -0.9493   4.8023  -1.7942
 KQV  H3   H  HNH1   0   0.402  -2.7645   3.3888  -0.1439
 KQV  H4   H  HNR5   0   0.411  -3.0341   1.2748   0.6516
 KQV  H6   H  HCR5   0   0.255  -2.6431   0.2935  -3.4226
 KQV  H7   H  HCR6   0   0.260  -4.7222  -0.7708   1.5440
 KQV  H8   H  HCR6   0   0.249  -5.8095  -2.8193   0.7323
 KQV  H10  H  HCH2   0   0.289  -1.3124   6.6698  -0.6246
 KQV  H11  H  HCH2   0   0.274  -2.8293   5.7940  -0.5838
 KQV  H12  H  HCH3   0   0.262  -1.1063   6.5040   3.8573
 KQV  H13  H  HCH3   0   0.276  -0.9995   8.2395   3.5623
 KQV  H14  H  HCH3   0   0.275  -2.5664   7.4298   3.5470
 KQV  H15  H  HCH2   0   0.292  -2.8431   5.3655   2.9476
 KQV  H16  H  HCH2   0   0.270  -3.3828   4.6216   1.4879
 KQV  H17  H  HCH2   0   0.279  -1.8139   3.4133   3.3468
 KQV  H18  H  HCH2   0   0.237  -1.7635   2.8813   1.6982
 KQV  H19  H  HCH1   0   0.249   0.1008   5.0490   2.6814
 KQV  H20  H  HCH2   0   0.257   0.5645   3.3533   4.2594
 KQV  H21  H  HCH2   0   0.247   0.3063   2.0606   3.0848
 KQV  H22  H  HCH2   0   0.258   2.5711   4.1098   3.0874
 KQV  H23  H  HCH2   0   0.265   2.7520   2.3615   3.0097
 KQV  H24  H  HCH1   0   0.283   2.7291   3.9016   0.7548
 KQV  H25  H  HNH1   0   0.397   3.8591   2.1540   0.0176
 KQV  H26  H  HCH1   0   0.278   2.5647  -0.4825  -0.0334
 KQV  H27  H  HCH2   0   0.241   4.0175   0.7244  -2.4290
 KQV  H28  H  HCH2   0   0.243   3.4572  -0.9327  -2.2904
 KQV  H29  H  HCH2   0   0.268   1.0916  -0.0512  -1.9653
 KQV  H30  H  HCH2   0   0.275   1.6720   1.5559  -2.2785
 KQV  H31  H  HNH2   0   0.425  -0.0976   1.3031  -3.8881
 KQV  H32  H  HNH2   0   0.389   0.3108   0.6640  -5.4471
 KQV  H33  H  HNH1   0   0.413   4.0411  -2.2051  -0.0206
 KQV  H34  H  HCH1   0   0.283   6.8881  -1.7292  -0.1317
 KQV  H35  H  HCR6   0   0.249   8.5623  -2.4340   1.5223
 KQV  H36  H  HCR6   0   0.256   9.2309  -2.3117   3.8870
 KQV  H37  H  HCR6   0   0.255   7.5249  -1.9156   5.6428
 KQV  H38  H  HCR6   0   0.256   5.1521  -1.6354   4.9986
 KQV  H39  H  HCR6   0   0.246   4.4859  -1.7473   2.6374
 KQV  H40  H  HCR6   0   0.257   7.4054  -3.3780  -1.6401
 KQV  H41  H  HCR6   0   0.259   7.3203  -5.7232  -2.3935
 KQV  H42  H  HCR6   0   0.259   5.9335  -7.3695  -1.1705
 KQV  H43  H  HCR6   0   0.260   4.6383  -6.6495   0.8126
 KQV  H44  H  HCR6   0   0.261   4.7452  -4.3210   1.5824

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
 KQV  C35  C34  single    1.511  0.020  1.511
 KQV  O6   C34  double    1.222  0.020  1.222
 KQV  C34  N6   single    1.362  0.020  1.362
 KQV  N6   C33  single    1.447  0.020  1.447
 KQV  N6   C36  single    1.443  0.020  1.443
 KQV  C32  C33  single    1.539  0.020  1.539
 KQV  C32  C31  single    1.519  0.020  1.519
 KQV  C31  C30  single    1.524  0.020  1.524
 KQV  C31  N2   single    1.476  0.020  1.476
 KQV  O8   C6   double    1.223  0.020  1.223
 KQV  C36  C7   single    1.527  0.020  1.527
 KQV  N1   C6   single    1.353  0.020  1.353
 KQV  N1   C7   single    1.451  0.020  1.451
 KQV  C6   C5   single    1.469  0.020  1.469
 KQV  C7   C8   single    1.539  0.020  1.539
 KQV  O1   P    deloc     1.527  0.020  1.527
 KQV  C30  C29  single    1.515  0.020  1.515
 KQV  C5   N    aromatic  1.375  0.020  1.375
 KQV  C5   C37  aromatic  1.369  0.020  1.369
 KQV  N    C4   aromatic  1.362  0.020  1.362
 KQV  C37  C3   aromatic  1.423  0.020  1.423
 KQV  C4   C3   aromatic  1.409  0.020  1.409
 KQV  C4   C38  aromatic  1.396  0.020  1.396
 KQV  C3   C2   aromatic  1.402  0.020  1.402
 KQV  C38  C39  aromatic  1.376  0.020  1.376
 KQV  N2   C8   single    1.352  0.020  1.352
 KQV  N2   C9   single    1.460  0.020  1.460
 KQV  C2   C1   aromatic  1.379  0.020  1.379
 KQV  C8   O7   double    1.225  0.020  1.225
 KQV  C39  C1   aromatic  1.414  0.020  1.414
 KQV  C1   C    single    1.497  0.020  1.497
 KQV  F    C    single    1.381  0.020  1.381
 KQV  P    O2   deloc     1.527  0.020  1.527
 KQV  P    C    single    1.887  0.020  1.887
 KQV  P    O    deloc     1.525  0.020  1.525
 KQV  C29  C9   single    1.530  0.020  1.530
 KQV  C    F1   single    1.387  0.020  1.387
 KQV  C9   C10  single    1.528  0.020  1.528
 KQV  C19  C20  aromatic  1.390  0.020  1.390
 KQV  C19  C18  aromatic  1.387  0.020  1.387
 KQV  C20  C21  aromatic  1.388  0.020  1.388
 KQV  O5   C10  double    1.220  0.020  1.220
 KQV  C10  N3   single    1.343  0.020  1.343
 KQV  C18  C17  aromatic  1.393  0.020  1.393
 KQV  C21  C22  aromatic  1.389  0.020  1.389
 KQV  N3   C11  single    1.441  0.020  1.441
 KQV  C17  C22  aromatic  1.390  0.020  1.390
 KQV  C17  C16  single    1.514  0.020  1.514
 KQV  N5   C16  single    1.449  0.020  1.449
 KQV  N5   C15  single    1.342  0.020  1.342
 KQV  C11  C15  single    1.525  0.020  1.525
 KQV  C11  C12  single    1.535  0.020  1.535
 KQV  C16  C23  single    1.517  0.020  1.517
 KQV  C15  O4   double    1.220  0.020  1.220
 KQV  C13  C12  single    1.519  0.020  1.519
 KQV  C13  C14  single    1.516  0.020  1.516
 KQV  C23  C28  aromatic  1.393  0.020  1.393
 KQV  C23  C24  aromatic  1.389  0.020  1.389
 KQV  C28  C27  aromatic  1.387  0.020  1.387
 KQV  C24  C25  aromatic  1.390  0.020  1.390
 KQV  N4   C14  single    1.341  0.020  1.341
 KQV  C14  O3   double    1.224  0.020  1.224
 KQV  C27  C26  aromatic  1.390  0.020  1.390
 KQV  C25  C26  aromatic  1.387  0.020  1.387
 KQV  C2   H1   single    0.930  0.020  1.080
 KQV  C7   H2   single    0.970  0.020  1.090
 KQV  N1   H3   single    0.860  0.020  1.020
 KQV  N    H4   single    0.860  0.020  1.020
 KQV  C37  H6   single    0.930  0.020  1.080
 KQV  C38  H7   single    0.930  0.020  1.080
 KQV  C39  H8   single    0.930  0.020  1.080
 KQV  C36  H10  single    0.970  0.020  1.090
 KQV  C36  H11  single    0.970  0.020  1.090
 KQV  C35  H12  single    0.970  0.020  1.090
 KQV  C35  H13  single    0.970  0.020  1.090
 KQV  C35  H14  single    0.970  0.020  1.090
 KQV  C33  H15  single    0.970  0.020  1.090
 KQV  C33  H16  single    0.970  0.020  1.090
 KQV  C32  H17  single    0.970  0.020  1.090
 KQV  C32  H18  single    0.970  0.020  1.090
 KQV  C31  H19  single    0.970  0.020  1.090
 KQV  C30  H20  single    0.970  0.020  1.090
 KQV  C30  H21  single    0.970  0.020  1.090
 KQV  C29  H22  single    0.970  0.020  1.090
 KQV  C29  H23  single    0.970  0.020  1.090
 KQV  C9   H24  single    0.970  0.020  1.090
 KQV  N3   H25  single    0.860  0.020  1.020
 KQV  C11  H26  single    0.970  0.020  1.090
 KQV  C12  H27  single    0.970  0.020  1.090
 KQV  C12  H28  single    0.970  0.020  1.090
 KQV  C13  H29  single    0.970  0.020  1.090
 KQV  C13  H30  single    0.970  0.020  1.090
 KQV  N4   H31  single    0.860  0.020  1.020
 KQV  N4   H32  single    0.860  0.020  1.020
 KQV  N5   H33  single    0.860  0.020  1.020
 KQV  C16  H34  single    0.970  0.020  1.090
 KQV  C28  H35  single    0.930  0.020  1.080
 KQV  C27  H36  single    0.930  0.020  1.080
 KQV  C26  H37  single    0.930  0.020  1.080
 KQV  C25  H38  single    0.930  0.020  1.080
 KQV  C24  H39  single    0.930  0.020  1.080
 KQV  C22  H40  single    0.930  0.020  1.080
 KQV  C21  H41  single    0.930  0.020  1.080
 KQV  C20  H42  single    0.930  0.020  1.080
 KQV  C19  H43  single    0.930  0.020  1.080
 KQV  C18  H44  single    0.930  0.020  1.080

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
 KQV  C39  C1   C    118.26  3.000
 KQV  C    C1   C2   121.70  3.000
 KQV  C39  C1   C2   120.03  3.000
 KQV  H1   C2   C3   119.48  3.000
 KQV  H1   C2   C1   121.32  3.000
 KQV  C3   C2   C1   119.20  3.000
 KQV  C37  C3   C4   106.75  3.000
 KQV  C4   C3   C2   119.55  3.000
 KQV  C37  C3   C2   133.70  3.000
 KQV  C38  C4   N    130.46  3.000
 KQV  C38  C4   C3   121.69  3.000
 KQV  N    C4   C3   107.85  3.000
 KQV  C37  C5   N    109.31  3.000
 KQV  C37  C5   C6   126.68  3.000
 KQV  N    C5   C6   124.01  3.000
 KQV  O8   C6   N1   122.58  3.000
 KQV  N1   C6   C5   116.34  3.000
 KQV  O8   C6   C5   121.07  3.000
 KQV  H2   C7   C36  103.63  3.000
 KQV  H2   C7   N1   106.72  3.000
 KQV  C36  C7   N1   113.41  3.000
 KQV  H2   C7   C8   102.77  3.000
 KQV  N1   C7   C8   110.27  3.000
 KQV  C36  C7   C8   118.53  3.000
 KQV  O7   C8   N2   119.53  3.000
 KQV  O7   C8   C7   116.37  3.000
 KQV  N2   C8   C7   123.86  3.000
 KQV  H3   N1   C7   118.32  3.000
 KQV  H3   N1   C6   118.06  3.000
 KQV  C7   N1   C6   121.21  3.000
 KQV  C9   N2   C31  111.16  3.000
 KQV  C9   N2   C8   115.05  3.000
 KQV  C31  N2   C8   133.77  3.000
 KQV  H4   N    C5   126.03  3.000
 KQV  H4   N    C4   123.83  3.000
 KQV  C5   N    C4   109.09  3.000
 KQV  F    C    P    109.68  3.000
 KQV  P    C    F1   110.09  3.000
 KQV  F    C    F1   104.21  3.000
 KQV  F1   C    C1   107.93  3.000
 KQV  P    C    C1   115.45  3.000
 KQV  F    C    C1   108.88  3.000
 KQV  H6   C37  C5   125.85  3.000
 KQV  H6   C37  C3   127.17  3.000
 KQV  C5   C37  C3   106.97  3.000
 KQV  H7   C38  C39  121.08  3.000
 KQV  H7   C38  C4   121.46  3.000
 KQV  C39  C38  C4   117.45  3.000
 KQV  H8   C39  C38  118.93  3.000
 KQV  H8   C39  C1   118.99  3.000
 KQV  C38  C39  C1   122.07  3.000
 KQV  O2   P    O    115.31  3.000
 KQV  O    P    C    102.52  3.000
 KQV  O2   P    C    103.23  3.000
 KQV  O    P    O1   115.05  3.000
 KQV  C    P    O1   103.61  3.000
 KQV  O2   P    O1   114.66  3.000
 KQV  H11  C36  H10  106.87  3.000
 KQV  H11  C36  N6   109.48  3.000
 KQV  H10  C36  N6   107.94  3.000
 KQV  H11  C36  C7   107.08  3.000
 KQV  H10  C36  C7   107.06  3.000
 KQV  N6   C36  C7   117.89  3.000
 KQV  C33  N6   C34  123.47  3.000
 KQV  C33  N6   C36  116.99  3.000
 KQV  C34  N6   C36  119.40  3.000
 KQV  C35  C34  O6   120.46  3.000
 KQV  O6   C34  N6   121.92  3.000
 KQV  C35  C34  N6   117.60  3.000
 KQV  H14  C35  H13  108.15  3.000
 KQV  H14  C35  H12  107.27  3.000
 KQV  H13  C35  H12  108.26  3.000
 KQV  H14  C35  C34  111.01  3.000
 KQV  H13  C35  C34  108.69  3.000
 KQV  H12  C35  C34  113.31  3.000
 KQV  H16  C33  H15  104.66  3.000
 KQV  H16  C33  C32  111.01  3.000
 KQV  H15  C33  C32  108.82  3.000
 KQV  H16  C33  N6   108.48  3.000
 KQV  H15  C33  N6   109.15  3.000
 KQV  C32  C33  N6   114.27  3.000
 KQV  H18  C32  H17  105.33  3.000
 KQV  H18  C32  C31  108.44  3.000
 KQV  H17  C32  C31  107.01  3.000
 KQV  H18  C32  C33  113.04  3.000
 KQV  H17  C32  C33  107.24  3.000
 KQV  C31  C32  C33  115.15  3.000
 KQV  H19  C31  C30  107.28  3.000
 KQV  H19  C31  C32  109.67  3.000
 KQV  C30  C31  C32  111.13  3.000
 KQV  H19  C31  N2   107.45  3.000
 KQV  C30  C31  N2   102.80  3.000
 KQV  C32  C31  N2   117.88  3.000
 KQV  H21  C30  H20  108.09  3.000
 KQV  H21  C30  C29  111.03  3.000
 KQV  H20  C30  C29  113.50  3.000
 KQV  H21  C30  C31  110.08  3.000
 KQV  H20  C30  C31  110.77  3.000
 KQV  C29  C30  C31  103.32  3.000
 KQV  H23  C29  H22  107.50  3.000
 KQV  H23  C29  C9   112.64  3.000
 KQV  H22  C29  C9   109.23  3.000
 KQV  H23  C29  C30  114.01  3.000
 KQV  H22  C29  C30  110.45  3.000
 KQV  C9   C29  C30  102.94  3.000
 KQV  H24  C9   C10  110.58  3.000
 KQV  H24  C9   C29  111.00  3.000
 KQV  C10  C9   C29  110.21  3.000
 KQV  H24  C9   N2   111.66  3.000
 KQV  C10  C9   N2   108.70  3.000
 KQV  C29  C9   N2   104.51  3.000
 KQV  N3   C10  O5   123.95  3.000
 KQV  N3   C10  C9   114.67  3.000
 KQV  O5   C10  C9   121.29  3.000
 KQV  H25  N3   C11  117.25  3.000
 KQV  H25  N3   C10  119.16  3.000
 KQV  C11  N3   C10  123.58  3.000
 KQV  H26  C11  C15  109.60  3.000
 KQV  H26  C11  C12  108.44  3.000
 KQV  C15  C11  C12  109.30  3.000
 KQV  H26  C11  N3   107.60  3.000
 KQV  C12  C11  N3   113.14  3.000
 KQV  C15  C11  N3   108.71  3.000
 KQV  H28  C12  H27  106.84  3.000
 KQV  H28  C12  C13  109.92  3.000
 KQV  H27  C12  C13  110.54  3.000
 KQV  H28  C12  C11  108.32  3.000
 KQV  H27  C12  C11  109.35  3.000
 KQV  C13  C12  C11  111.72  3.000
 KQV  H30  C13  H29  105.26  3.000
 KQV  H30  C13  C14  108.87  3.000
 KQV  H29  C13  C14  107.86  3.000
 KQV  H30  C13  C12  110.90  3.000
 KQV  H29  C13  C12  110.01  3.000
 KQV  C14  C13  C12  113.56  3.000
 KQV  N4   C14  O3   123.14  3.000
 KQV  O3   C14  C13  122.85  3.000
 KQV  N4   C14  C13  114.00  3.000
 KQV  H32  N4   H31  118.39  3.000
 KQV  H32  N4   C14  120.27  3.000
 KQV  H31  N4   C14  121.33  3.000
 KQV  N5   C15  O4   123.21  3.000
 KQV  O4   C15  C11  122.02  3.000
 KQV  N5   C15  C11  114.72  3.000
 KQV  H33  N5   C16  118.44  3.000
 KQV  H33  N5   C15  119.22  3.000
 KQV  C16  N5   C15  122.35  3.000
 KQV  H34  C16  C17  107.87  3.000
 KQV  H34  C16  C23  107.65  3.000
 KQV  C17  C16  C23  111.39  3.000
 KQV  H34  C16  N5   107.65  3.000
 KQV  C23  C16  N5   113.13  3.000
 KQV  C17  C16  N5   108.95  3.000
 KQV  C24  C23  C28  118.97  3.000
 KQV  C24  C23  C16  122.42  3.000
 KQV  C28  C23  C16  118.58  3.000
 KQV  H35  C28  C27  119.65  3.000
 KQV  H35  C28  C23  119.64  3.000
 KQV  C27  C28  C23  120.72  3.000
 KQV  H36  C27  C26  120.18  3.000
 KQV  H36  C27  C28  119.77  3.000
 KQV  C26  C27  C28  120.06  3.000
 KQV  H37  C26  C25  120.21  3.000
 KQV  H37  C26  C27  120.28  3.000
 KQV  C25  C26  C27  119.51  3.000
 KQV  H38  C25  C24  119.61  3.000
 KQV  H38  C25  C26  120.08  3.000
 KQV  C24  C25  C26  120.31  3.000
 KQV  H39  C24  C25  119.35  3.000
 KQV  H39  C24  C23  120.21  3.000
 KQV  C25  C24  C23  120.43  3.000
 KQV  C18  C17  C22  119.09  3.000
 KQV  C22  C17  C16  120.06  3.000
 KQV  C18  C17  C16  120.84  3.000
 KQV  H40  C22  C21  119.75  3.000
 KQV  H40  C22  C17  119.67  3.000
 KQV  C21  C22  C17  120.58  3.000
 KQV  H41  C21  C20  120.17  3.000
 KQV  H41  C21  C22  119.79  3.000
 KQV  C20  C21  C22  120.04  3.000
 KQV  H42  C20  C19  120.12  3.000
 KQV  H42  C20  C21  120.20  3.000
 KQV  C19  C20  C21  119.68  3.000
 KQV  H43  C19  C18  119.72  3.000
 KQV  H43  C19  C20  120.11  3.000
 KQV  C18  C19  C20  120.18  3.000
 KQV  H44  C18  C19  119.34  3.000
 KQV  H44  C18  C17  120.24  3.000
 KQV  C19  C18  C17  120.42  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
 KQV  CONST_01  C37  C3   C2   C1    180.00   0.0  0
 KQV  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 KQV  CONST_03  C4   C38  C39  C1      0.00   0.0  0
 KQV  CONST_04  C5   C37  C3   C2    180.00   0.0  0
 KQV  CONST_05  N    C4   C3   C2    180.00   0.0  0
 KQV  CONST_06  C38  C4   C3   C2      0.00   0.0  0
 KQV  CONST_07  C38  C39  C1   C2      0.00   0.0  0
 KQV  CONST_08  N    C5   C37  C3      0.00   0.0  0
 KQV  CONST_09  C5   N    C4   C3      0.00   0.0  0
 KQV  CONST_10  C39  C38  C4   C3      0.00   0.0  0
 KQV  CONST_11  C39  C1   C2   C3      0.00   0.0  0
 KQV  CONST_12  C37  C5   N    C4      0.00   0.0  0
 KQV  CONST_13  C5   C37  C3   C4      0.00   0.0  0
 KQV  CONST_14  C38  C4   N    C5    180.00   0.0  0
 KQV  CONST_15  C37  C3   C4   N       0.00   0.0  0
 KQV  CONST_16  C39  C38  C4   N     180.00   0.0  0
 KQV  CONST_17  C38  C4   C3   C37   180.00   0.0  0
 KQV  CONST_18  C26  C27  C28  C23     0.00   0.0  0
 KQV  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 KQV  CONST_20  C25  C24  C23  C28     0.00   0.0  0
 KQV  CONST_21  C25  C26  C27  C28     0.00   0.0  0
 KQV  CONST_22  C24  C23  C28  C27     0.00   0.0  0
 KQV  CONST_23  C24  C25  C26  C27     0.00   0.0  0
 KQV  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 KQV  CONST_25  C20  C21  C22  C17     0.00   0.0  0
 KQV  CONST_26  C19  C20  C21  C22     0.00   0.0  0
 KQV  CONST_27  C19  C18  C17  C22     0.00   0.0  0
 KQV  CONST_28  C18  C19  C20  C21     0.00   0.0  0
 KQV  CONST_29  C18  C17  C22  C21     0.00   0.0  0
 KQV  CONST_30  C6   C5   C37  C3    180.00   0.0  0
 KQV  CONST_31  C    C1   C2   C3    180.00   0.0  0
 KQV  CONST_32  C6   C5   N    C4    180.00   0.0  0
 KQV  CONST_33  C38  C39  C1   C     180.00   0.0  0
 KQV  CONST_34  C19  C18  C17  C16   180.00   0.0  0
 KQV  CONST_35  C21  C22  C17  C16   180.00   0.0  0
 KQV  CONST_36  C27  C28  C23  C16   180.00   0.0  0
 KQV  CONST_37  C25  C24  C23  C16   180.00   0.0  0
 KQV  CONST_38  H7   C38  C39  C1    180.00   0.0  0
 KQV  CONST_39  H6   C37  C3   C2      0.00   0.0  0
 KQV  CONST_40  H8   C39  C1   C2    180.00   0.0  0
 KQV  CONST_41  H4   N    C4   C3    180.00   0.0  0
 KQV  CONST_42  H1   C2   C3   C4    180.00   0.0  0
 KQV  CONST_43  H36  C27  C28  C23   180.00   0.0  0
 KQV  CONST_44  H38  C25  C24  C23   180.00   0.0  0
 KQV  CONST_45  H39  C24  C23  C28   180.00   0.0  0
 KQV  CONST_46  H37  C26  C27  C28   180.00   0.0  0
 KQV  CONST_47  H35  C28  C27  C26   180.00   0.0  0
 KQV  CONST_48  H43  C19  C18  C17   180.00   0.0  0
 KQV  CONST_49  H41  C21  C22  C17   180.00   0.0  0
 KQV  CONST_50  H42  C20  C21  C22   180.00   0.0  0
 KQV  CONST_51  H44  C18  C17  C22   180.00   0.0  0
 KQV  CONST_52  H40  C22  C21  C20   180.00   0.0  0
 KQV  CONST_53  C7   N1   C6   C5    180.00   0.0  0
 KQV  CONST_54  O8   C6   N1   C7      0.00   0.0  0
 KQV  CONST_55  C11  N3   C10  C9    180.00   0.0  0
 KQV  CONST_57  H25  N3   C10  C9      0.00   0.0  0
 KQV  CONST_58  C11  N3   C10  O5      0.00   0.0  0
 KQV  CONST_59  C16  N5   C15  C11   180.00   0.0  0
 KQV  CONST_60  C16  N5   C15  O4      0.00   0.0  0
 KQV  CONST_61  H33  N5   C15  C11     0.00   0.0  0
 KQV  CONST_62  H31  N4   C14  C13     0.00   0.0  0
 KQV  CONST_63  H32  N4   C14  C13   180.00   0.0  0
 KQV  Var_01    C9   C29  C30  C31   -38.93  30.0  1
 KQV  Var_02    C18  C17  C16  C23    53.64  30.0  2
 KQV  Var_03    C17  C16  C23  C28    77.20  30.0  2
 KQV  Var_04    F    C    C1   C2     18.94  30.0  2
 KQV  Var_05    N    C5   C6   N1    -18.81  30.0  2
 KQV  Var_06    O1   P    C    C1    179.78  30.0  2
 KQV  Var_07    H12  C35  C34  N6     54.07  30.0  3
 KQV  Var_08    C14  C13  C12  C11  -172.42  30.0  1
 KQV  Var_09    N4   C14  C13  C12  -171.99  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
 KQV  chir_01  C7   C36  N1   C8   positiv
 KQV  chir_02  C31  N2   C32  C30  negativ
 KQV  chir_03  C9   N2   C29  C10  negativ
 KQV  chir_04  C11  N3   C15  C12  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
 KQV  plan-1  C16  0.020
 KQV  plan-1  C23  0.020
 KQV  plan-1  C28  0.020
 KQV  plan-1  C27  0.020
 KQV  plan-1  C26  0.020
 KQV  plan-1  C25  0.020
 KQV  plan-1  C24  0.020
 KQV  plan-1  H35  0.020
 KQV  plan-1  H36  0.020
 KQV  plan-1  H37  0.020
 KQV  plan-1  H38  0.020
 KQV  plan-1  H39  0.020
 KQV  plan-2  C7   0.020
 KQV  plan-2  C8   0.020
 KQV  plan-2  N2   0.020
 KQV  plan-2  C31  0.020
 KQV  plan-2  O7   0.020
 KQV  plan-2  C9   0.020
 KQV  plan-3  C16  0.020
 KQV  plan-3  C17  0.020
 KQV  plan-3  C22  0.020
 KQV  plan-3  C21  0.020
 KQV  plan-3  C20  0.020
 KQV  plan-3  C19  0.020
 KQV  plan-3  C18  0.020
 KQV  plan-3  H40  0.020
 KQV  plan-3  H41  0.020
 KQV  plan-3  H42  0.020
 KQV  plan-3  H43  0.020
 KQV  plan-3  H44  0.020
 KQV  plan-4  C1   0.020
 KQV  plan-4  C2   0.020
 KQV  plan-4  C3   0.020
 KQV  plan-4  C4   0.020
 KQV  plan-4  C5   0.020
 KQV  plan-4  C6   0.020
 KQV  plan-4  N    0.020
 KQV  plan-4  C    0.020
 KQV  plan-4  C37  0.020
 KQV  plan-4  C38  0.020
 KQV  plan-4  C39  0.020
 KQV  plan-4  H1   0.020
 KQV  plan-4  H4   0.020
 KQV  plan-4  H6   0.020
 KQV  plan-4  H7   0.020
 KQV  plan-4  H8   0.020
 KQV  plan-5  C5   0.020
 KQV  plan-5  C6   0.020
 KQV  plan-5  C7   0.020
 KQV  plan-5  N1   0.020
 KQV  plan-5  O8   0.020
 KQV  plan-5  H3   0.020
 KQV  plan-6  C36  0.020
 KQV  plan-6  N6   0.020
 KQV  plan-6  C34  0.020
 KQV  plan-6  O6   0.020
 KQV  plan-6  C35  0.020
 KQV  plan-6  C33  0.020
 KQV  plan-7  C9   0.020
 KQV  plan-7  C10  0.020
 KQV  plan-7  O5   0.020
 KQV  plan-7  N3   0.020
 KQV  plan-7  C11  0.020
 KQV  plan-7  H25  0.020
 KQV  plan-8  C13  0.020
 KQV  plan-8  C14  0.020
 KQV  plan-8  O3   0.020
 KQV  plan-8  N4   0.020
 KQV  plan-8  H31  0.020
 KQV  plan-8  H32  0.020
 KQV  plan-9  C11  0.020
 KQV  plan-9  C15  0.020
 KQV  plan-9  O4   0.020
 KQV  plan-9  N5   0.020
 KQV  plan-9  C16  0.020
 KQV  plan-9  H33  0.020

