9YJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAI | sing | 1.53Å | 1.54Å | |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| CAI | NAH | sing | 1.46Å | 1.54Å | |
| CAI | CAK | sing | 1.53Å | 1.53Å | |
| NAG | NAH | sing | 1.40Å | 1.23Å | Aromatic |
| NAG | CAF | doub | 1.31Å | 1.32Å | Aromatic |
| NAH | C6 | sing | 1.36Å | 1.34Å | Aromatic |
| SAE | CAF | sing | 1.76Å | 1.79Å | |
| SAE | CAD | sing | 1.76Å | 1.74Å | |
| C6 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| CAF | C5 | sing | 1.46Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.39Å | Aromatic |
| C4 | NAR | sing | 1.38Å | 1.33Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CL | sing | 1.74Å | 1.73Å | |
| CAB | CAV | doub | 1.38Å | 1.40Å | 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 | H11 | sing | 1.08Å | 1.08Å | |
| NAR | H12 | sing | 0.97Å | 1.00Å | |
| NAR | H13 | sing | 0.97Å | 1.00Å | |
| 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) |
| CAL | CAI | CAJ | 108.3° | 109.4° |
| CAL | CAI | NAH | 109.6° | 109.5° |
| CAL | CAI | CAK | 108.9° | 109.4° |
| CAI | CAL | H7 | 109.5° | 109.4° |
| CAI | CAL | H8 | 109.5° | 109.5° |
| CAI | CAL | H9 | 109.5° | 109.5° |
| CAJ | CAI | NAH | 111.0° | 109.5° |
| CAJ | CAI | CAK | 108.0° | 109.5° |
| CAI | CAJ | H1 | 109.5° | 109.5° |
| CAI | CAJ | H2 | 109.5° | 109.5° |
| CAI | CAJ | H3 | 109.5° | 109.4° |
| NAH | CAI | CAK | 111.0° | 109.5° |
| CAI | NAH | NAG | 124.6° | 125.3° |
| CAI | NAH | C6 | 126.9° | 125.3° |
| CAI | CAK | H4 | 109.5° | 109.5° |
| CAI | CAK | H5 | 109.4° | 109.5° |
| CAI | CAK | H6 | 109.5° | 109.5° |
| NAH | NAG | CAF | 109.8° | 109.9° |
| NAG | NAH | C6 | 108.3° | 109.4° |
| NAG | CAF | SAE | 121.2° | 126.3° |
| NAG | CAF | C5 | 108.4° | 107.4° |
| NAH | C6 | C5 | 108.2° | 106.8° |
| NAH | C6 | N1 | 130.8° | 134.5° |
| CAF | SAE | CAD | 107.3° | 103.0° |
| SAE | CAF | C5 | 127.3° | 126.3° |
| SAE | CAD | CAC | 116.6° | 120.1° |
| SAE | CAD | CAT | 123.2° | 120.1° |
| C5 | C6 | N1 | 121.0° | 118.7° |
| C6 | C5 | CAF | 104.0° | 106.5° |
| C6 | C5 | C4 | 120.1° | 118.5° |
| C6 | N1 | C2 | 120.0° | 120.7° |
| CAF | C5 | C4 | 135.3° | 135.1° |
| C5 | C4 | NAR | 118.3° | 120.8° |
| C5 | C4 | N3 | 121.4° | 118.4° |
| N1 | C2 | N3 | 118.1° | 122.7° |
| N1 | C2 | H11 | 120.9° | 118.7° |
| NAR | C4 | N3 | 120.2° | 120.8° |
| C4 | NAR | H12 | 109.5° | 120.0° |
| C4 | NAR | H13 | 109.5° | 120.0° |
| C4 | N3 | C2 | 119.3° | 121.1° |
| N3 | C2 | H11 | 121.0° | 118.6° |
| CAC | CAD | CAT | 120.1° | 119.9° |
| CAD | CAC | CAB | 120.6° | 119.9° |
| CAD | CAC | H15 | 119.7° | 120.1° |
| CAD | CAT | CAU | 119.6° | 119.9° |
| CAD | CAT | H18 | 120.2° | 120.1° |
| CAC | CAB | CL | 119.2° | 120.0° |
| CAC | CAB | CAV | 119.6° | 120.0° |
| CAB | CAC | H15 | 119.7° | 120.0° |
| CAT | CAU | CAV | 120.0° | 120.1° |
| CAT | CAU | H17 | 120.0° | 119.9° |
| CAU | CAT | H18 | 120.2° | 120.0° |
| CL | CAB | CAV | 121.1° | 120.0° |
| CAB | CAV | CAU | 120.1° | 120.2° |
| CAB | CAV | H16 | 119.9° | 119.9° |
| CAU | CAV | H16 | 120.0° | 120.0° |
| CAV | CAU | H17 | 120.0° | 119.9° |
| H1 | CAJ | H2 | 109.4° | 109.5° |
| H1 | CAJ | H3 | 109.4° | 109.5° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
| H4 | CAK | H5 | 109.5° | 109.5° |
| H4 | CAK | H6 | 109.5° | 109.4° |
| H5 | CAK | H6 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.4° | 109.5° |
| H7 | CAL | H9 | 109.5° | 109.4° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H12 | NAR | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAI | CAJ | NAH | 120.4° | 120.0° |
| CAL | CAI | CAJ | CAK | 117.8° | 119.9° |
| CAL | CAI | NAH | CAK | 120.3° | 120.0° |
| CAL | CAI | NAH | NAG | 110.5° | 0.0° |
| CAL | CAI | NAH | C6 | 63.6° | 180.0° |
| CAL | CAI | CAJ | H1 | 180.0° | 60.0° |
| CAL | CAI | CAJ | H2 | 60.0° | 60.0° |
| CAL | CAI | CAJ | H3 | 60.0° | 180.0° |
| CAL | CAI | CAK | H4 | 180.0° | 60.0° |
| CAL | CAI | CAK | H5 | 60.0° | 60.0° |
| CAL | CAI | CAK | H6 | 60.0° | 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° |
| CAJ | CAI | NAH | CAK | 120.1° | 120.1° |
| CAJ | CAI | NAH | NAG | 9.1° | 119.9° |
| CAJ | CAI | NAH | C6 | 176.9° | 60.0° |
| CAI | CAJ | H1 | H2 | 120.0° | 120.0° |
| CAI | CAJ | H1 | H3 | 120.0° | 120.0° |
| CAI | CAJ | H2 | H3 | 120.0° | 119.9° |
| CAJ | CAI | CAK | H4 | 62.6° | 60.0° |
| CAJ | CAI | CAK | H5 | 177.4° | 180.0° |
| CAJ | CAI | CAK | H6 | 57.4° | 60.0° |
| CAJ | CAI | CAL | H7 | 180.0° | 60.0° |
| CAJ | CAI | CAL | H8 | 60.0° | 180.0° |
| CAJ | CAI | CAL | H9 | 60.0° | 59.9° |
| CAI | NAH | NAG | C6 | 175.0° | 180.0° |
| CAI | NAH | NAG | CAF | 176.6° | 180.0° |
| CAI | NAH | C6 | C5 | 176.7° | 180.0° |
| CAI | NAH | C6 | N1 | 3.9° | 0.1° |
| NAH | CAI | CAJ | H1 | 59.7° | 60.0° |
| NAH | CAI | CAJ | H2 | 179.6° | 180.0° |
| NAH | CAI | CAJ | H3 | 60.3° | 60.0° |
| NAH | CAI | CAK | H4 | 59.3° | 180.0° |
| NAH | CAI | CAK | H5 | 60.7° | 60.0° |
| NAH | CAI | CAK | H6 | 179.3° | 60.0° |
| NAH | CAI | CAL | H7 | 58.8° | 60.0° |
| NAH | CAI | CAL | H8 | 61.2° | 60.0° |
| NAH | CAI | CAL | H9 | 178.8° | 179.9° |
| CAK | CAI | NAH | NAG | 129.2° | 120.0° |
| CAK | CAI | NAH | C6 | 56.7° | 60.0° |
| CAK | CAI | CAJ | H1 | 62.2° | 180.0° |
| CAK | CAI | CAJ | H2 | 57.8° | 59.9° |
| CAK | CAI | CAJ | H3 | 177.8° | 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 | 62.8° | 180.0° |
| CAK | CAI | CAL | H8 | 177.2° | 60.0° |
| CAK | CAI | CAL | H9 | 57.2° | 60.0° |
| NAH | NAG | CAF | SAE | 173.6° | 180.0° |
| NAG | NAH | C6 | C5 | 1.8° | 0.0° |
| NAG | NAH | C6 | N1 | 178.7° | 180.0° |
| NAH | NAG | CAF | C5 | 12.0° | 0.0° |
| CAF | NAG | NAH | C6 | 8.4° | 0.0° |
| NAG | CAF | SAE | C5 | 157.8° | 180.0° |
| NAG | CAF | SAE | CAD | 118.5° | 5.1° |
| NAG | CAF | C5 | C6 | 10.2° | 0.0° |
| NAG | CAF | C5 | C4 | 179.7° | 180.0° |
| NAH | C6 | C5 | N1 | 179.5° | 180.0° |
| NAH | C6 | C5 | CAF | 5.3° | 0.0° |
| NAH | C6 | C5 | C4 | 177.2° | 180.0° |
| NAH | C6 | N1 | C2 | 178.4° | 180.0° |
| SAE | CAF | C5 | C6 | 170.3° | 180.0° |
| SAE | CAF | C5 | C4 | 19.6° | 0.0° |
| CAF | SAE | CAD | CAC | 167.4° | 94.8° |
| CAF | SAE | CAD | CAT | 15.6° | 85.5° |
| CAD | SAE | CAF | C5 | 83.7° | 174.9° |
| SAE | CAD | CAC | CAT | 177.1° | 179.7° |
| SAE | CAD | CAC | CAB | 177.0° | 180.0° |
| SAE | CAD | CAT | CAU | 177.2° | 179.7° |
| SAE | CAD | CAC | H15 | 3.0° | 0.1° |
| SAE | CAD | CAT | H18 | 2.8° | 0.0° |
| C6 | C5 | CAF | C4 | 170.1° | 179.9° |
| C5 | C6 | N1 | C2 | 0.9° | 0.0° |
| C6 | C5 | C4 | NAR | 179.5° | 180.0° |
| C6 | C5 | C4 | N3 | 4.1° | 0.3° |
| N1 | C6 | C5 | CAF | 174.2° | 180.0° |
| N1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C6 | N1 | C2 | N3 | 1.3° | 0.2° |
| C6 | N1 | C2 | H11 | 178.7° | 180.0° |
| CAF | C5 | C4 | NAR | 11.7° | 0.0° |
| CAF | C5 | C4 | N3 | 173.0° | 179.7° |
| C5 | C4 | NAR | N3 | 175.4° | 179.7° |
| C5 | C4 | N3 | C2 | 4.5° | 0.5° |
| C5 | C4 | NAR | H12 | 175.4° | 179.7° |
| C5 | C4 | NAR | H13 | 64.6° | 0.3° |
| N1 | C2 | N3 | C4 | 3.1° | 0.5° |
| N1 | C2 | N3 | H11 | 180.0° | 179.7° |
| NAR | C4 | N3 | C2 | 179.8° | 179.8° |
| C4 | NAR | H12 | H13 | 120.0° | 180.0° |
| C4 | N3 | C2 | H11 | 176.9° | 179.8° |
| N3 | C4 | NAR | H12 | 0.0° | 0.0° |
| N3 | C4 | NAR | H13 | 120.0° | 180.0° |
| CAD | CAC | CAB | H15 | 180.0° | 179.9° |
| CAC | CAD | CAT | CAU | 0.3° | 0.6° |
| CAD | CAC | CAB | CL | 179.6° | 180.0° |
| CAD | CAC | CAB | CAV | 0.0° | 0.0° |
| CAC | CAD | CAT | H18 | 179.7° | 179.7° |
| CAT | CAD | CAC | CAB | 0.1° | 0.3° |
| CAD | CAT | CAU | H18 | 180.0° | 179.7° |
| CAD | CAT | CAU | CAV | 0.8° | 0.6° |
| CAT | CAD | CAC | H15 | 179.9° | 179.8° |
| CAD | CAT | CAU | H17 | 179.1° | 179.7° |
| CAC | CAB | CL | CAV | 179.6° | 179.9° |
| CAC | CAB | CAV | CAU | 0.5° | 0.0° |
| CAC | CAB | CAV | H16 | 179.5° | 180.0° |
| CAT | CAU | CAV | CAB | 1.0° | 0.3° |
| CAT | CAU | CAV | H17 | 180.0° | 179.7° |
| CAT | CAU | CAV | H16 | 179.0° | 179.7° |
| CL | CAB | CAV | CAU | 179.0° | 180.0° |
| CL | CAB | CAC | H15 | 0.5° | 0.1° |
| CL | CAB | CAV | H16 | 1.0° | 0.1° |
| CAB | CAV | CAU | H16 | 180.0° | 179.9° |
| CAV | CAB | CAC | H15 | 180.0° | 180.0° |
| CAB | CAV | CAU | H17 | 179.0° | 180.0° |
| CAV | CAU | CAT | H18 | 179.2° | 179.7° |
| H1 | CAJ | H2 | H3 | 120.0° | 120.0° |
| H4 | CAK | H5 | H6 | 120.0° | 120.0° |
| H7 | CAL | H8 | H9 | 120.0° | 119.9° |
| H16 | CAV | CAU | H17 | 1.0° | 0.0° |
| H17 | CAU | CAT | H18 | 0.9° | 0.0° |
