ISN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.06Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.06Å | |
| N1 | C6 | sing | 1.39Å | 1.35Å | |
| N1 | C10 | sing | 1.34Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | C10 | sing | 1.50Å | 1.49Å | |
| C7 | O8 | doub | 1.21Å | 1.29Å | |
| C10 | O11 | doub | 1.21Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.0° | 120.3° |
| C2 | C1 | C7 | 132.3° | 133.0° |
| C1 | C2 | C3 | 114.8° | 119.7° |
| C1 | C2 | H2 | 122.6° | 120.2° |
| C6 | C1 | C7 | 104.7° | 106.6° |
| C1 | C6 | C5 | 120.3° | 119.0° |
| C1 | C6 | N1 | 111.6° | 109.6° |
| C1 | C7 | C10 | 103.6° | 104.8° |
| C1 | C7 | O8 | 128.3° | 127.6° |
| C3 | C2 | H2 | 122.6° | 120.2° |
| C2 | C3 | C4 | 122.6° | 120.1° |
| C2 | C3 | H3 | 118.7° | 119.9° |
| C4 | C3 | H3 | 118.7° | 120.0° |
| C3 | C4 | C5 | 123.2° | 120.7° |
| C3 | C4 | H4 | 118.4° | 119.6° |
| C5 | C4 | H4 | 118.4° | 119.7° |
| C4 | C5 | C6 | 116.1° | 120.2° |
| C4 | C5 | H5 | 122.0° | 119.9° |
| C6 | C5 | H5 | 122.0° | 119.9° |
| C5 | C6 | N1 | 128.1° | 131.4° |
| C6 | N1 | C10 | 108.6° | 111.5° |
| C6 | N1 | H1 | 125.7° | 124.3° |
| C10 | N1 | H1 | 125.7° | 124.2° |
| N1 | C10 | C7 | 111.5° | 107.5° |
| N1 | C10 | O11 | 124.1° | 126.3° |
| C10 | C7 | O8 | 128.0° | 127.6° |
| C7 | C10 | O11 | 124.4° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | N1 | 180.0° | 180.0° |
| C2 | C1 | C7 | C10 | 179.8° | 180.0° |
| C2 | C1 | C7 | O8 | 0.4° | 0.1° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | N1 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | N1 | C10 | 0.4° | 0.0° |
| C1 | C6 | N1 | H1 | 179.6° | 180.0° |
| C6 | C1 | C7 | C10 | 0.5° | 0.3° |
| C6 | C1 | C7 | O8 | 179.7° | 179.8° |
| C7 | C1 | C2 | C3 | 179.6° | 179.7° |
| C7 | C1 | C2 | H2 | 0.4° | 0.4° |
| C7 | C1 | C6 | C5 | 179.7° | 179.8° |
| C7 | C1 | C6 | N1 | 0.6° | 0.2° |
| C1 | C7 | C10 | N1 | 0.3° | 0.3° |
| C1 | C7 | C10 | O8 | 179.8° | 179.9° |
| C1 | C7 | C10 | O11 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| C5 | C6 | N1 | C10 | 179.9° | 180.0° |
| C5 | C6 | N1 | H1 | 0.1° | 0.0° |
| H5 | C5 | C6 | N1 | 0.5° | 0.1° |
| C6 | N1 | C10 | H1 | 180.0° | 179.9° |
| C6 | N1 | C10 | C7 | 0.0° | 0.2° |
| C6 | N1 | C10 | O11 | 179.6° | 180.0° |
| N1 | C10 | C7 | O11 | 179.6° | 179.8° |
| N1 | C10 | C7 | O8 | 179.9° | 179.8° |
| H1 | N1 | C10 | C7 | 180.0° | 179.8° |
| H1 | N1 | C10 | O11 | 0.4° | 0.0° |
| O8 | C7 | C10 | O11 | 0.2° | 0.0° |
