73D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.34Å | |
| C1 | C9 | sing | 1.47Å | 1.42Å | |
| N7 | C10 | sing | 1.46Å | 1.44Å | |
| N7 | C8 | sing | 1.34Å | 1.34Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | O12 | doub | 1.21Å | 1.42Å | |
| C9 | C8 | sing | 1.50Å | 1.41Å | |
| C8 | O11 | doub | 1.21Å | 1.24Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.0° | 120.7° |
| C4 | C3 | C2 | 117.0° | 120.1° |
| C4 | C3 | H4 | 121.5° | 119.9° |
| C3 | C4 | H5 | 120.0° | 119.7° |
| C4 | C5 | C6 | 120.9° | 120.2° |
| C5 | C4 | H5 | 120.0° | 119.6° |
| C4 | C5 | H6 | 119.5° | 119.9° |
| C3 | C2 | C1 | 120.9° | 119.7° |
| C3 | C2 | H3 | 119.5° | 120.2° |
| C2 | C3 | H4 | 121.5° | 119.9° |
| C5 | C6 | C1 | 119.5° | 119.0° |
| C5 | C6 | N7 | 130.4° | 131.4° |
| C6 | C5 | H6 | 119.5° | 119.9° |
| C2 | C1 | C6 | 121.6° | 120.3° |
| C2 | C1 | C9 | 132.2° | 133.1° |
| C1 | C2 | H3 | 119.5° | 120.1° |
| C1 | C6 | N7 | 110.0° | 109.6° |
| C6 | C1 | C9 | 106.1° | 106.6° |
| C6 | N7 | C10 | 126.6° | 124.3° |
| C6 | N7 | C8 | 108.8° | 111.4° |
| C1 | C9 | O12 | 116.4° | 127.6° |
| C1 | C9 | C8 | 105.0° | 104.8° |
| C10 | N7 | C8 | 123.4° | 124.3° |
| N7 | C10 | C11 | 106.3° | 109.5° |
| N7 | C10 | H7 | 110.2° | 109.5° |
| N7 | C10 | H8 | 110.3° | 109.5° |
| N7 | C8 | C9 | 107.9° | 107.5° |
| N7 | C8 | O11 | 125.4° | 126.2° |
| C11 | C10 | H7 | 110.3° | 109.5° |
| C11 | C10 | H8 | 110.2° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.4° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| O12 | C9 | C8 | 116.7° | 127.6° |
| C9 | C8 | O11 | 125.5° | 126.2° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H3 | 179.8° | 180.0° |
| C3 | C4 | C5 | H6 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.7° | 0.0° |
| C4 | C5 | C6 | N7 | 176.9° | 179.7° |
| C5 | C4 | C3 | H4 | 179.5° | 179.9° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | C9 | 176.8° | 180.0° |
| C2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 3.0° | 0.0° |
| C5 | C6 | C1 | N7 | 175.3° | 179.7° |
| C5 | C6 | C1 | C9 | 179.4° | 180.0° |
| C5 | C6 | N7 | C10 | 2.4° | 0.0° |
| C5 | C6 | N7 | C8 | 170.5° | 179.9° |
| C6 | C5 | C4 | H5 | 179.0° | 180.0° |
| C2 | C1 | C6 | C9 | 176.4° | 180.0° |
| C2 | C1 | C6 | N7 | 178.2° | 179.8° |
| C2 | C1 | C9 | O12 | 41.3° | 0.0° |
| C2 | C1 | C9 | C8 | 172.0° | 180.0° |
| C1 | C2 | C3 | H4 | 179.7° | 180.0° |
| C1 | C6 | N7 | C10 | 172.2° | 179.7° |
| C1 | C6 | N7 | C8 | 4.1° | 0.4° |
| C6 | C1 | C9 | O12 | 142.9° | 180.0° |
| C6 | C1 | C9 | C8 | 12.1° | 0.0° |
| C6 | C1 | C2 | H3 | 178.5° | 179.9° |
| C1 | C6 | C5 | H6 | 177.3° | 180.0° |
| N7 | C6 | C1 | C9 | 5.4° | 0.2° |
| C6 | N7 | C10 | C8 | 166.5° | 179.9° |
| C6 | N7 | C10 | C11 | 81.0° | 90.0° |
| C6 | N7 | C8 | C9 | 11.9° | 0.4° |
| C6 | N7 | C8 | O11 | 179.7° | 179.9° |
| N7 | C6 | C5 | H6 | 3.2° | 0.3° |
| C6 | N7 | C10 | H7 | 38.5° | 150.0° |
| C6 | N7 | C10 | H8 | 159.5° | 30.0° |
| C1 | C9 | C8 | N7 | 14.8° | 0.2° |
| C1 | C9 | O12 | C8 | 125.0° | 180.0° |
| C1 | C9 | C8 | O11 | 177.4° | 180.0° |
| C9 | C1 | C2 | H3 | 3.2° | 0.0° |
| N7 | C10 | C11 | H7 | 119.5° | 120.0° |
| N7 | C10 | C11 | H8 | 119.5° | 120.0° |
| C10 | N7 | C8 | C9 | 179.5° | 179.7° |
| C10 | N7 | C8 | O11 | 11.7° | 0.1° |
| N7 | C10 | H7 | H8 | 121.5° | 120.0° |
| N7 | C10 | C11 | H9 | 180.0° | 60.0° |
| N7 | C10 | C11 | H10 | 60.0° | 60.0° |
| N7 | C10 | C11 | H11 | 60.0° | 180.0° |
| C8 | N7 | C10 | C11 | 112.5° | 90.1° |
| N7 | C8 | C9 | O12 | 145.4° | 179.8° |
| N7 | C8 | C9 | O11 | 167.8° | 179.8° |
| C8 | N7 | C10 | H7 | 128.0° | 29.9° |
| C8 | N7 | C10 | H8 | 7.0° | 149.9° |
| C11 | C10 | H7 | H8 | 121.5° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| O12 | C9 | C8 | O11 | 46.9° | 0.0° |
| H3 | C2 | C3 | H4 | 0.3° | 0.0° |
| H4 | C3 | C4 | H5 | 0.5° | 0.0° |
| H5 | C4 | C5 | H6 | 1.0° | 0.0° |
| H7 | C10 | C11 | H9 | 60.5° | 180.0° |
| H7 | C10 | C11 | H10 | 179.5° | 60.0° |
| H7 | C10 | C11 | H11 | 59.5° | 60.0° |
| H8 | C10 | C11 | H9 | 60.5° | 60.0° |
| H8 | C10 | C11 | H10 | 59.5° | 180.0° |
| H8 | C10 | C11 | H11 | 179.5° | 60.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.1° |
