E00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | sing | 1.47Å | 1.50Å | |
| N | C | sing | 1.47Å | 1.50Å | |
| N | C1 | sing | 1.47Å | 1.50Å | |
| N | C3 | sing | 1.47Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C | 109.1° | 109.5° |
| C2 | N | C1 | 108.8° | 109.4° |
| C2 | N | C3 | 109.4° | 109.5° |
| N | C2 | H11 | 109.5° | 109.5° |
| N | C2 | H12 | 109.5° | 109.4° |
| N | C2 | H13 | 109.5° | 109.5° |
| C | N | C1 | 107.9° | 109.5° |
| C | N | C3 | 112.0° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.5° |
| C1 | N | C3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H6 | 109.5° | 109.5° |
| N | C3 | C4 | 115.3° | 109.5° |
| N | C3 | H9 | 108.0° | 109.5° |
| N | C3 | H10 | 108.0° | 109.5° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | C9 | 120.6° | 120.0° |
| C4 | C3 | H9 | 108.0° | 109.5° |
| C4 | C3 | H10 | 108.0° | 109.4° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C9 | 118.9° | 120.0° |
| C4 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C6 | C5 | H7 | 119.7° | 120.0° |
| C5 | C6 | H8 | 120.0° | 120.0° |
| C4 | C9 | C8 | 120.4° | 120.0° |
| C4 | C9 | H3 | 119.8° | 120.1° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | H1 | 119.9° | 120.0° |
| C7 | C6 | H8 | 120.0° | 120.1° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C8 | C9 | H3 | 119.8° | 120.0° |
| C8 | C7 | H1 | 119.9° | 120.0° |
| C7 | C8 | H2 | 120.0° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | C | C1 | 118.1° | 120.0° |
| C2 | N | C | C3 | 121.3° | 120.0° |
| C2 | N | C1 | C3 | 119.6° | 120.0° |
| C2 | N | C3 | C4 | 137.4° | 60.0° |
| C2 | N | C1 | H4 | 180.0° | 60.0° |
| C2 | N | C1 | H5 | 60.0° | 180.0° |
| C2 | N | C1 | H6 | 60.0° | 60.0° |
| C2 | N | C3 | H9 | 16.5° | 60.0° |
| C2 | N | C3 | H10 | 101.8° | 180.0° |
| N | C2 | H11 | H12 | 120.0° | 119.9° |
| N | C2 | H11 | H13 | 120.0° | 120.0° |
| N | C2 | H12 | H13 | 120.0° | 120.0° |
| C2 | N | C | H14 | 180.0° | 60.0° |
| C2 | N | C | H15 | 60.0° | 180.0° |
| C2 | N | C | H16 | 60.0° | 60.0° |
| C | N | C1 | C3 | 122.2° | 120.0° |
| C | N | C3 | C4 | 16.3° | 60.0° |
| C | N | C1 | H4 | 61.7° | 180.0° |
| C | N | C1 | H5 | 178.2° | 60.0° |
| C | N | C1 | H6 | 58.2° | 60.0° |
| C | N | C3 | H9 | 104.6° | 180.0° |
| C | N | C3 | H10 | 137.1° | 60.0° |
| C | N | C2 | H11 | 180.0° | 60.0° |
| C | N | C2 | H12 | 60.0° | 180.0° |
| C | N | C2 | H13 | 60.0° | 60.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| C1 | N | C3 | C4 | 103.4° | 180.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H6 | 120.0° | 120.1° |
| N | C1 | H5 | H6 | 120.0° | 120.1° |
| C1 | N | C3 | H9 | 135.7° | 60.0° |
| C1 | N | C3 | H10 | 17.4° | 60.0° |
| C1 | N | C2 | H11 | 62.5° | 180.0° |
| C1 | N | C2 | H12 | 177.5° | 60.0° |
| C1 | N | C2 | H13 | 57.5° | 60.0° |
| C1 | N | C | H14 | 61.9° | 60.0° |
| C1 | N | C | H15 | 58.1° | 60.0° |
| C1 | N | C | H16 | 178.1° | 180.0° |
| N | C3 | C4 | H9 | 120.9° | 120.0° |
| N | C3 | C4 | H10 | 120.8° | 120.0° |
| N | C3 | C4 | C5 | 101.0° | 90.0° |
| N | C3 | C4 | C9 | 82.3° | 90.9° |
| C3 | N | C1 | H4 | 60.5° | 60.0° |
| C3 | N | C1 | H5 | 59.6° | 60.0° |
| C3 | N | C1 | H6 | 179.6° | 180.0° |
| N | C3 | H9 | H10 | 117.3° | 120.0° |
| C3 | N | C2 | H11 | 57.1° | 60.0° |
| C3 | N | C2 | H12 | 62.9° | 59.9° |
| C3 | N | C2 | H13 | 177.1° | 180.0° |
| C3 | N | C | H14 | 58.7° | 180.0° |
| C3 | N | C | H15 | 178.7° | 60.0° |
| C3 | N | C | H16 | 61.3° | 60.0° |
| C3 | C4 | C5 | C9 | 176.8° | 179.1° |
| C3 | C4 | C5 | C6 | 175.8° | 180.0° |
| C3 | C4 | C9 | C8 | 175.8° | 179.7° |
| C3 | C4 | C9 | H3 | 4.2° | 0.3° |
| C3 | C4 | C5 | H7 | 4.2° | 0.9° |
| C4 | C3 | H9 | H10 | 117.3° | 120.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.1° |
| C4 | C5 | C6 | C7 | 0.4° | 0.6° |
| C5 | C4 | C9 | C8 | 0.9° | 0.6° |
| C5 | C4 | C9 | H3 | 179.1° | 179.4° |
| C4 | C5 | C6 | H8 | 179.6° | 180.0° |
| C5 | C4 | C3 | H9 | 19.9° | 150.0° |
| C5 | C4 | C3 | H10 | 138.1° | 30.0° |
| C6 | C5 | C4 | C9 | 1.0° | 0.9° |
| C5 | C6 | C7 | H8 | 180.0° | 179.4° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H1 | 179.8° | 179.7° |
| C4 | C9 | C8 | H3 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C4 | C9 | C8 | H2 | 179.7° | 180.0° |
| C9 | C4 | C5 | H7 | 179.0° | 180.0° |
| C9 | C4 | C3 | H9 | 156.8° | 29.1° |
| C9 | C4 | C3 | H10 | 38.6° | 149.1° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 179.6° |
| C6 | C7 | C8 | H2 | 179.7° | 179.7° |
| C7 | C6 | C5 | H7 | 179.6° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | H1 | 179.7° | 180.0° |
| C7 | C8 | C9 | H3 | 179.7° | 180.0° |
| C8 | C7 | C6 | H8 | 179.7° | 179.4° |
| H1 | C7 | C8 | H2 | 0.3° | 0.1° |
| H1 | C7 | C6 | H8 | 0.3° | 0.3° |
| H2 | C8 | C9 | H3 | 0.3° | 0.0° |
| H4 | C1 | H5 | H6 | 119.9° | 119.9° |
| H7 | C5 | C6 | H8 | 0.4° | 0.9° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
