I9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.75Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | S1 | sing | 1.77Å | 1.74Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.77Å | 1.76Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | N3 | 109.1° | 107.6° |
| C8 | N2 | N1 | 108.7° | 110.1° |
| N2 | C8 | H2 | 125.5° | 126.2° |
| C8 | N3 | C4 | 141.2° | 138.5° |
| C8 | N3 | C7 | 105.9° | 104.6° |
| N3 | C8 | H2 | 125.4° | 126.2° |
| C2 | C3 | C4 | 118.9° | 120.7° |
| C3 | C2 | C1 | 120.0° | 120.8° |
| C2 | C3 | H3 | 120.5° | 119.6° |
| C3 | C2 | H4 | 120.0° | 119.6° |
| C3 | C4 | N3 | 128.7° | 127.2° |
| C3 | C4 | C5 | 120.6° | 117.7° |
| C4 | C3 | H3 | 120.6° | 119.7° |
| C2 | C1 | CL1 | 119.0° | 120.3° |
| C2 | C1 | C6 | 121.8° | 119.5° |
| C1 | C2 | H4 | 120.0° | 119.6° |
| N2 | N1 | C7 | 106.2° | 109.4° |
| C4 | N3 | C7 | 112.5° | 116.9° |
| N3 | C4 | C5 | 110.5° | 115.2° |
| N3 | C7 | N1 | 110.0° | 108.3° |
| N3 | C7 | S1 | 114.8° | 106.8° |
| C4 | C5 | C6 | 120.5° | 121.6° |
| C4 | C5 | S1 | 113.9° | 106.3° |
| CL1 | C1 | C6 | 119.2° | 120.3° |
| C1 | C6 | C5 | 118.1° | 119.8° |
| C1 | C6 | H1 | 120.9° | 120.1° |
| N1 | C7 | S1 | 135.2° | 144.8° |
| C7 | S1 | C5 | 88.1° | 94.8° |
| C6 | C5 | S1 | 125.6° | 132.2° |
| C5 | C6 | H1 | 121.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | N3 | H2 | 180.0° | 179.9° |
| N2 | C8 | N3 | C4 | 174.7° | 179.9° |
| N2 | C8 | N3 | C7 | 2.5° | 0.0° |
| C8 | N2 | N1 | C7 | 1.1° | 0.0° |
| C8 | N3 | C4 | C3 | 3.8° | 0.2° |
| N3 | C8 | N2 | N1 | 2.2° | 0.0° |
| C8 | N3 | C4 | C7 | 171.9° | 179.9° |
| C8 | N3 | C4 | C5 | 172.4° | 179.9° |
| C8 | N3 | C7 | N1 | 1.8° | 0.0° |
| C8 | N3 | C7 | S1 | 177.7° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | N3 | 177.4° | 179.7° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | CL1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | N3 | C5 | 176.2° | 179.7° |
| C3 | C4 | N3 | C7 | 175.7° | 179.7° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | S1 | 178.7° | 179.9° |
| C4 | C3 | C2 | H4 | 179.4° | 180.0° |
| C2 | C1 | CL1 | C6 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H1 | 179.7° | 179.9° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| N2 | N1 | C7 | N3 | 0.5° | 0.0° |
| N2 | N1 | C7 | S1 | 178.9° | 179.7° |
| N1 | N2 | C8 | H2 | 177.7° | 180.0° |
| C4 | N3 | C7 | N1 | 176.6° | 179.9° |
| C4 | N3 | C7 | S1 | 3.0° | 0.2° |
| N3 | C4 | C5 | C6 | 178.5° | 179.7° |
| N3 | C4 | C5 | S1 | 2.2° | 0.2° |
| C4 | N3 | C8 | H2 | 5.3° | 0.2° |
| N3 | C4 | C3 | H3 | 2.6° | 0.3° |
| C7 | N3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C7 | N1 | S1 | 179.4° | 179.7° |
| N3 | C7 | S1 | C5 | 3.5° | 0.3° |
| C7 | N3 | C8 | H2 | 177.5° | 179.9° |
| C4 | C5 | C6 | C1 | 1.3° | 0.1° |
| C4 | C5 | S1 | C7 | 3.2° | 0.3° |
| C4 | C5 | C6 | S1 | 179.3° | 179.9° |
| C4 | C5 | C6 | H1 | 178.7° | 180.0° |
| C5 | C4 | C3 | H3 | 178.4° | 180.0° |
| CL1 | C1 | C6 | C5 | 179.6° | 180.0° |
| CL1 | C1 | C6 | H1 | 0.4° | 0.0° |
| CL1 | C1 | C2 | H4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | S1 | 179.4° | 180.0° |
| C6 | C1 | C2 | H4 | 180.0° | 180.0° |
| N1 | C7 | S1 | C5 | 175.9° | 180.0° |
| C7 | S1 | C5 | C6 | 177.5° | 179.6° |
| S1 | C5 | C6 | H1 | 0.5° | 0.1° |
| H3 | C3 | C2 | H4 | 0.6° | 0.1° |
