9XV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| CAK | CAI | sing | 1.53Å | 1.54Å | |
| CAI | NAH | sing | 1.46Å | 1.53Å | |
| CAI | CAL | sing | 1.53Å | 1.53Å | |
| NAH | NAG | sing | 1.40Å | 1.24Å | Aromatic |
| NAH | C6 | sing | 1.36Å | 1.35Å | Aromatic |
| NAG | CAF | doub | 1.30Å | 1.33Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.51Å | 1.55Å | |
| CAE | CAD | sing | 1.51Å | 1.41Å | |
| C5 | CAF | sing | 1.41Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | NAR | sing | 1.38Å | 1.34Å | |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CL | sing | 1.74Å | 1.75Å | |
| CAB | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| NAR | H11 | sing | 0.97Å | 1.00Å | |
| NAR | H12 | sing | 0.97Å | 1.00Å | |
| CAE | H13 | sing | 1.09Å | 1.10Å | |
| CAE | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å | |
| CAU | H17 | sing | 1.08Å | 1.08Å | |
| CAT | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAI | CAK | 108.2° | 109.5° |
| CAJ | CAI | NAH | 109.4° | 109.5° |
| CAJ | CAI | CAL | 108.3° | 109.5° |
| CAI | CAJ | H1 | 109.5° | 109.5° |
| CAI | CAJ | H2 | 109.5° | 109.5° |
| CAI | CAJ | H3 | 109.5° | 109.5° |
| CAK | CAI | NAH | 110.6° | 109.4° |
| CAK | CAI | CAL | 108.7° | 109.4° |
| CAI | CAK | H4 | 109.5° | 109.4° |
| CAI | CAK | H5 | 109.5° | 109.5° |
| CAI | CAK | H6 | 109.5° | 109.5° |
| NAH | CAI | CAL | 111.6° | 109.5° |
| CAI | NAH | NAG | 124.0° | 125.9° |
| CAI | NAH | C6 | 127.4° | 125.9° |
| CAI | CAL | H7 | 109.5° | 109.5° |
| CAI | CAL | H8 | 109.5° | 109.5° |
| CAI | CAL | H9 | 109.5° | 109.5° |
| NAG | NAH | C6 | 108.2° | 108.2° |
| NAH | NAG | CAF | 110.2° | 109.7° |
| NAH | C6 | N1 | 130.3° | 134.6° |
| NAH | C6 | C5 | 108.6° | 106.6° |
| NAG | CAF | CAE | 120.5° | 125.8° |
| NAG | CAF | C5 | 108.2° | 108.4° |
| N1 | C6 | C5 | 121.1° | 118.8° |
| C6 | N1 | C2 | 120.3° | 120.7° |
| C6 | C5 | CAF | 103.9° | 107.0° |
| C6 | C5 | C4 | 119.4° | 118.3° |
| N1 | C2 | N3 | 118.3° | 122.6° |
| N1 | C2 | H10 | 120.9° | 118.7° |
| CAF | CAE | CAD | 115.1° | 109.5° |
| CAE | CAF | C5 | 129.0° | 125.8° |
| CAF | CAE | H13 | 108.1° | 109.5° |
| CAF | CAE | H14 | 108.1° | 109.5° |
| CAE | CAD | CAC | 118.1° | 120.0° |
| CAE | CAD | CAT | 122.8° | 120.0° |
| CAD | CAE | H13 | 108.0° | 109.5° |
| CAD | CAE | H14 | 108.1° | 109.5° |
| CAF | C5 | C4 | 136.5° | 134.7° |
| C5 | C4 | N3 | 121.7° | 118.4° |
| C5 | C4 | NAR | 119.0° | 120.8° |
| C2 | N3 | C4 | 119.1° | 121.2° |
| N3 | C2 | H10 | 120.9° | 118.7° |
| N3 | C4 | NAR | 119.2° | 120.8° |
| C4 | NAR | H11 | 109.5° | 120.0° |
| C4 | NAR | H12 | 109.4° | 120.0° |
| CAC | CAD | CAT | 118.9° | 120.0° |
| CAD | CAC | CAB | 121.0° | 120.0° |
| CAD | CAC | H15 | 119.5° | 120.0° |
| CAD | CAT | CAU | 120.3° | 120.0° |
| CAD | CAT | H18 | 119.8° | 120.0° |
| CAC | CAB | CL | 120.2° | 120.0° |
| CAC | CAB | CAV | 119.8° | 120.0° |
| CAB | CAC | H15 | 119.5° | 120.0° |
| CAT | CAU | CAV | 120.0° | 120.0° |
| CAT | CAU | H17 | 120.0° | 120.0° |
| CAU | CAT | H18 | 119.9° | 120.0° |
| CL | CAB | CAV | 120.0° | 120.0° |
| CAB | CAV | CAU | 120.1° | 120.0° |
| CAB | CAV | H16 | 120.0° | 120.0° |
| CAU | CAV | H16 | 120.0° | 120.0° |
| CAV | CAU | H17 | 120.0° | 120.0° |
| H1 | CAJ | H2 | 109.5° | 109.4° |
| H1 | CAJ | H3 | 109.5° | 109.4° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
| H4 | CAK | H5 | 109.5° | 109.6° |
| H4 | CAK | H6 | 109.5° | 109.4° |
| H5 | CAK | H6 | 109.4° | 109.4° |
| H7 | CAL | H8 | 109.5° | 109.4° |
| H7 | CAL | H9 | 109.5° | 109.5° |
| H8 | CAL | H9 | 109.4° | 109.4° |
| H11 | NAR | H12 | 109.4° | 120.0° |
| H13 | CAE | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAI | CAK | NAH | 119.8° | 120.0° |
| CAJ | CAI | CAK | CAL | 117.4° | 120.0° |
| CAJ | CAI | NAH | CAL | 119.8° | 120.0° |
| CAJ | CAI | NAH | NAG | 112.4° | 0.0° |
| CAJ | CAI | NAH | C6 | 60.0° | 180.0° |
| CAI | CAJ | H1 | H2 | 120.0° | 120.1° |
| CAI | CAJ | H1 | H3 | 120.0° | 120.0° |
| CAI | CAJ | H2 | H3 | 120.0° | 120.0° |
| CAJ | CAI | CAK | H4 | 180.0° | 60.0° |
| CAJ | CAI | CAK | H5 | 60.0° | 180.0° |
| CAJ | CAI | CAK | H6 | 60.0° | 60.0° |
| CAJ | CAI | CAL | H7 | 180.0° | 60.0° |
| CAJ | CAI | CAL | H8 | 60.0° | 180.0° |
| CAJ | CAI | CAL | H9 | 60.0° | 60.0° |
| CAK | CAI | NAH | CAL | 121.1° | 120.0° |
| CAK | CAI | NAH | NAG | 6.7° | 120.0° |
| CAK | CAI | NAH | C6 | 179.1° | 60.0° |
| CAK | CAI | CAJ | H1 | 180.0° | 180.0° |
| CAK | CAI | CAJ | H2 | 60.0° | 60.0° |
| CAK | CAI | CAJ | H3 | 60.0° | 60.0° |
| CAI | CAK | H4 | H5 | 120.0° | 120.0° |
| CAI | CAK | H4 | H6 | 120.0° | 120.0° |
| CAI | CAK | H5 | H6 | 120.0° | 120.0° |
| CAK | CAI | CAL | H7 | 62.7° | 180.0° |
| CAK | CAI | CAL | H8 | 177.3° | 60.0° |
| CAK | CAI | CAL | H9 | 57.4° | 60.0° |
| CAI | NAH | NAG | C6 | 173.7° | 180.0° |
| CAI | NAH | NAG | CAF | 179.1° | 180.0° |
| CAI | NAH | C6 | N1 | 5.2° | 0.0° |
| CAI | NAH | C6 | C5 | 174.9° | 180.0° |
| NAH | CAI | CAJ | H1 | 59.5° | 60.0° |
| NAH | CAI | CAJ | H2 | 60.6° | 180.0° |
| NAH | CAI | CAJ | H3 | 179.5° | 60.0° |
| NAH | CAI | CAK | H4 | 60.2° | 180.0° |
| NAH | CAI | CAK | H5 | 179.8° | 60.0° |
| NAH | CAI | CAK | H6 | 59.8° | 60.0° |
| NAH | CAI | CAL | H7 | 59.5° | 60.0° |
| NAH | CAI | CAL | H8 | 60.5° | 60.0° |
| NAH | CAI | CAL | H9 | 179.6° | 180.0° |
| CAL | CAI | NAH | NAG | 127.7° | 120.0° |
| CAL | CAI | NAH | C6 | 59.8° | 60.0° |
| CAL | CAI | CAJ | H1 | 62.4° | 60.0° |
| CAL | CAI | CAJ | H2 | 177.6° | 60.0° |
| CAL | CAI | CAJ | H3 | 57.6° | 180.0° |
| CAL | CAI | CAK | H4 | 62.6° | 60.1° |
| CAL | CAI | CAK | H5 | 57.4° | 60.0° |
| CAL | CAI | CAK | H6 | 177.4° | 180.0° |
| CAI | CAL | H7 | H8 | 120.0° | 120.0° |
| CAI | CAL | H7 | H9 | 120.0° | 120.0° |
| CAI | CAL | H8 | H9 | 120.0° | 120.1° |
| NAG | NAH | C6 | N1 | 178.6° | 180.0° |
| NAG | NAH | C6 | C5 | 1.5° | 0.0° |
| NAH | NAG | CAF | CAE | 174.6° | 180.0° |
| NAH | NAG | CAF | C5 | 10.3° | 0.0° |
| C6 | NAH | NAG | CAF | 7.2° | 0.0° |
| NAH | C6 | N1 | C5 | 180.0° | 180.0° |
| NAH | C6 | N1 | C2 | 179.5° | 180.0° |
| NAH | C6 | C5 | CAF | 4.6° | 0.0° |
| NAH | C6 | C5 | C4 | 179.5° | 180.0° |
| NAG | CAF | C5 | C6 | 8.8° | 0.0° |
| NAG | CAF | CAE | C5 | 160.7° | 180.0° |
| NAG | CAF | CAE | CAD | 111.7° | 84.3° |
| NAG | CAF | C5 | C4 | 177.7° | 180.0° |
| NAG | CAF | CAE | H13 | 9.1° | 35.8° |
| NAG | CAF | CAE | H14 | 127.4° | 155.7° |
| N1 | C6 | C5 | CAF | 175.4° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | N1 | C2 | N3 | 2.3° | 0.0° |
| C6 | N1 | C2 | H10 | 177.7° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.0° |
| C6 | C5 | CAF | CAE | 171.3° | 180.0° |
| C6 | C5 | CAF | C4 | 173.5° | 180.0° |
| C6 | C5 | C4 | N3 | 2.5° | 0.0° |
| C6 | C5 | C4 | NAR | 179.5° | 179.7° |
| N1 | C2 | N3 | H10 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 4.2° | 0.0° |
| CAF | CAE | CAD | H13 | 120.8° | 120.0° |
| CAF | CAE | CAD | H14 | 120.8° | 120.0° |
| CAE | CAF | C5 | C4 | 15.2° | 0.0° |
| CAF | CAE | CAD | CAC | 164.2° | 90.0° |
| CAF | CAE | CAD | CAT | 21.3° | 90.3° |
| CAF | CAE | H13 | H14 | 117.4° | 120.0° |
| CAD | CAE | CAF | C5 | 87.6° | 95.7° |
| CAE | CAD | CAC | CAT | 174.7° | 179.7° |
| CAE | CAD | CAC | CAB | 174.8° | 180.0° |
| CAE | CAD | CAT | CAU | 176.4° | 179.8° |
| CAD | CAE | H13 | H14 | 117.5° | 120.0° |
| CAE | CAD | CAC | H15 | 5.3° | 0.0° |
| CAE | CAD | CAT | H18 | 3.6° | 0.0° |
| CAF | C5 | C4 | N3 | 175.3° | 180.0° |
| CAF | C5 | C4 | NAR | 7.7° | 0.2° |
| C5 | CAF | CAE | H13 | 151.6° | 144.3° |
| C5 | CAF | CAE | H14 | 33.3° | 24.3° |
| C5 | C4 | N3 | C2 | 4.4° | 0.1° |
| C5 | C4 | N3 | NAR | 177.0° | 179.8° |
| C5 | C4 | NAR | H11 | 177.1° | 174.9° |
| C5 | C4 | NAR | H12 | 62.9° | 5.2° |
| C2 | N3 | C4 | NAR | 178.6° | 179.7° |
| C4 | N3 | C2 | H10 | 175.8° | 180.0° |
| N3 | C4 | NAR | H11 | 0.0° | 5.3° |
| N3 | C4 | NAR | H12 | 120.0° | 174.6° |
| C4 | NAR | H11 | H12 | 120.0° | 179.9° |
| CAD | CAC | CAB | H15 | 180.0° | 180.0° |
| CAC | CAD | CAT | CAU | 1.9° | 0.5° |
| CAD | CAC | CAB | CL | 179.5° | 180.0° |
| CAD | CAC | CAB | CAV | 1.0° | 0.1° |
| CAC | CAD | CAE | H13 | 43.4° | 30.0° |
| CAC | CAD | CAE | H14 | 74.9° | 150.0° |
| CAC | CAD | CAT | H18 | 178.0° | 179.7° |
| CAT | CAD | CAC | CAB | 0.0° | 0.3° |
| CAD | CAT | CAU | H18 | 180.0° | 179.7° |
| CAD | CAT | CAU | CAV | 2.8° | 0.5° |
| CAT | CAD | CAE | H13 | 142.1° | 149.7° |
| CAT | CAD | CAE | H14 | 99.6° | 29.7° |
| CAT | CAD | CAC | H15 | 180.0° | 179.8° |
| CAD | CAT | CAU | H17 | 177.2° | 179.7° |
| CAC | CAB | CL | CAV | 178.4° | 179.9° |
| CAC | CAB | CAV | CAU | 0.2° | 0.1° |
| CAC | CAB | CAV | H16 | 179.8° | 180.0° |
| CAT | CAU | CAV | CAB | 1.7° | 0.2° |
| CAT | CAU | CAV | H17 | 180.0° | 179.8° |
| CAT | CAU | CAV | H16 | 178.3° | 179.7° |
| CL | CAB | CAV | CAU | 178.6° | 180.0° |
| CL | CAB | CAC | H15 | 0.5° | 0.0° |
| CL | CAB | CAV | H16 | 1.4° | 0.1° |
| CAB | CAV | CAU | H16 | 180.0° | 179.9° |
| CAV | CAB | CAC | H15 | 179.0° | 179.9° |
| CAB | CAV | CAU | H17 | 178.3° | 180.0° |
| CAV | CAU | CAT | H18 | 177.2° | 179.8° |
| H1 | CAJ | H2 | H3 | 120.0° | 119.9° |
| H4 | CAK | H5 | H6 | 120.0° | 120.0° |
| H7 | CAL | H8 | H9 | 120.0° | 119.9° |
| H16 | CAV | CAU | H17 | 1.7° | 0.1° |
| H17 | CAU | CAT | H18 | 2.8° | 0.1° |
