D3G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C_1 | C_2 | sing | 1.38Å | 1.42Å | Aromatic |
| C_1 | C_5 | doub | 1.40Å | 1.43Å | Aromatic |
| C_1 | H_1 | sing | 1.08Å | 1.08Å | |
| C_2 | C_3 | doub | 1.38Å | 1.42Å | Aromatic |
| C_2 | H_2 | sing | 1.08Å | 1.08Å | |
| C_3 | N_1 | sing | 1.32Å | 1.37Å | Aromatic |
| C_3 | H_3 | sing | 1.08Å | 1.08Å | |
| N_1 | C_4 | doub | 1.32Å | 1.37Å | Aromatic |
| C_4 | C_5 | sing | 1.40Å | 1.44Å | Aromatic |
| C_4 | H_4 | sing | 1.08Å | 1.08Å | |
| C_5 | C_6 | sing | 1.48Å | 1.44Å | Aromatic |
| C_6 | C_7 | doub | 1.36Å | 1.38Å | Aromatic |
| C_6 | O_1 | sing | 1.35Å | 1.41Å | Aromatic |
| C_7 | C_8 | sing | 1.41Å | 1.44Å | Aromatic |
| C_7 | H_7 | sing | 1.08Å | 1.08Å | |
| C_8 | C_9 | doub | 1.35Å | 1.38Å | Aromatic |
| C_8 | H_8 | sing | 1.08Å | 1.08Å | |
| C_9 | O_1 | sing | 1.34Å | 1.39Å | Aromatic |
| C_9 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | N_2 | sing | 1.47Å | 1.43Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N_2 | H_21 | sing | 1.01Å | 1.00Å | |
| N_2 | H_22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C_2 | C_1 | C_5 | 120.1° | 118.3° |
| C_2 | C_1 | H_1 | 120.0° | 120.9° |
| C_1 | C_2 | C_3 | 118.1° | 119.3° |
| C_1 | C_2 | H_2 | 121.0° | 120.3° |
| C_5 | C_1 | H_1 | 120.0° | 120.9° |
| C_1 | C_5 | C_4 | 117.2° | 118.9° |
| C_1 | C_5 | C_6 | 121.1° | 120.5° |
| C_3 | C_2 | H_2 | 120.9° | 120.4° |
| C_2 | C_3 | N_1 | 123.1° | 121.2° |
| C_2 | C_3 | H_3 | 118.5° | 119.4° |
| N_1 | C_3 | H_3 | 118.4° | 119.5° |
| C_3 | N_1 | C_4 | 118.7° | 121.8° |
| N_1 | C_4 | C_5 | 122.8° | 120.5° |
| N_1 | C_4 | H_4 | 118.6° | 119.7° |
| C_5 | C_4 | H_4 | 118.6° | 119.8° |
| C_4 | C_5 | C_6 | 121.7° | 120.5° |
| C_5 | C_6 | C_7 | 133.5° | 125.9° |
| C_5 | C_6 | O_1 | 117.2° | 125.9° |
| C_7 | C_6 | O_1 | 109.3° | 108.1° |
| C_6 | C_7 | C_8 | 107.1° | 106.7° |
| C_6 | C_7 | H_7 | 126.4° | 126.6° |
| C_6 | O_1 | C_9 | 106.5° | 109.4° |
| C_8 | C_7 | H_7 | 126.4° | 126.7° |
| C_7 | C_8 | C_9 | 106.7° | 107.0° |
| C_7 | C_8 | H_8 | 126.6° | 126.4° |
| C_9 | C_8 | H_8 | 126.7° | 126.5° |
| C_8 | C_9 | O_1 | 110.3° | 108.7° |
| C_8 | C_9 | C10 | 134.1° | 125.6° |
| O_1 | C_9 | C10 | 115.6° | 125.6° |
| C_9 | C10 | N_2 | 117.9° | 109.5° |
| C_9 | C10 | H101 | 104.8° | 109.5° |
| C_9 | C10 | H102 | 106.8° | 109.4° |
| N_2 | C10 | H101 | 104.8° | 109.5° |
| N_2 | C10 | H102 | 106.7° | 109.5° |
| C10 | N_2 | H_21 | 109.5° | 106.7° |
| C10 | N_2 | H_22 | 109.5° | 106.7° |
| H101 | C10 | H102 | 116.3° | 109.5° |
| H_21 | N_2 | H_22 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C_2 | C_1 | C_5 | H_1 | 180.0° | 179.9° |
| C_1 | C_2 | C_3 | H_2 | 180.0° | 179.9° |
| C_1 | C_2 | C_3 | N_1 | 0.1° | 0.0° |
| C_1 | C_2 | C_3 | H_3 | 179.8° | 180.0° |
| C_2 | C_1 | C_5 | C_4 | 0.2° | 0.3° |
| C_2 | C_1 | C_5 | C_6 | 179.7° | 179.9° |
| C_5 | C_1 | C_2 | C_3 | 0.2° | 0.0° |
| C_5 | C_1 | C_2 | H_2 | 179.8° | 180.0° |
| C_1 | C_5 | C_4 | N_1 | 0.0° | 0.6° |
| C_1 | C_5 | C_4 | C_6 | 179.9° | 179.7° |
| C_1 | C_5 | C_4 | H_4 | 180.0° | 180.0° |
| C_1 | C_5 | C_6 | C_7 | 0.6° | 140.0° |
| C_1 | C_5 | C_6 | O_1 | 178.9° | 40.0° |
| H_1 | C_1 | C_2 | C_3 | 179.8° | 180.0° |
| H_1 | C_1 | C_2 | H_2 | 0.2° | 0.1° |
| H_1 | C_1 | C_5 | C_4 | 179.8° | 179.8° |
| H_1 | C_1 | C_5 | C_6 | 0.3° | 0.0° |
| C_2 | C_3 | N_1 | H_3 | 180.0° | 180.0° |
| C_2 | C_3 | N_1 | C_4 | 0.0° | 0.3° |
| H_2 | C_2 | C_3 | N_1 | 179.9° | 180.0° |
| H_2 | C_2 | C_3 | H_3 | 0.2° | 0.0° |
| C_3 | N_1 | C_4 | C_5 | 0.1° | 0.6° |
| C_3 | N_1 | C_4 | H_4 | 179.9° | 180.0° |
| H_3 | C_3 | N_1 | C_4 | 180.0° | 179.7° |
| N_1 | C_4 | C_5 | H_4 | 180.0° | 179.4° |
| N_1 | C_4 | C_5 | C_6 | 179.9° | 179.7° |
| C_4 | C_5 | C_6 | C_7 | 179.5° | 39.7° |
| C_4 | C_5 | C_6 | O_1 | 1.0° | 140.3° |
| H_4 | C_4 | C_5 | C_6 | 0.1° | 0.3° |
| C_5 | C_6 | C_7 | O_1 | 179.5° | 180.0° |
| C_5 | C_6 | C_7 | C_8 | 179.6° | 179.8° |
| C_5 | C_6 | C_7 | H_7 | 0.5° | 0.1° |
| C_5 | C_6 | O_1 | C_9 | 179.5° | 180.0° |
| C_6 | C_7 | C_8 | H_7 | 180.0° | 179.7° |
| C_6 | C_7 | C_8 | C_9 | 0.2° | 0.4° |
| C_6 | C_7 | C_8 | H_8 | 179.8° | 180.0° |
| C_7 | C_6 | O_1 | C_9 | 0.1° | 0.0° |
| O_1 | C_6 | C_7 | C_8 | 0.0° | 0.2° |
| O_1 | C_6 | C_7 | H_7 | 180.0° | 179.9° |
| C_6 | O_1 | C_9 | C_8 | 0.3° | 0.2° |
| C_6 | O_1 | C_9 | C10 | 179.4° | 180.0° |
| C_7 | C_8 | C_9 | H_8 | 180.0° | 179.7° |
| C_7 | C_8 | C_9 | O_1 | 0.3° | 0.4° |
| C_7 | C_8 | C_9 | C10 | 179.3° | 179.9° |
| H_7 | C_7 | C_8 | C_9 | 179.8° | 179.9° |
| H_7 | C_7 | C_8 | H_8 | 0.2° | 0.3° |
| C_8 | C_9 | O_1 | C10 | 179.7° | 179.7° |
| C_8 | C_9 | C10 | N_2 | 124.0° | 89.7° |
| C_8 | C_9 | C10 | H101 | 119.9° | 30.3° |
| C_8 | C_9 | C10 | H102 | 4.0° | 150.2° |
| H_8 | C_8 | C_9 | O_1 | 179.7° | 180.0° |
| H_8 | C_8 | C_9 | C10 | 0.7° | 0.2° |
| O_1 | C_9 | C10 | N_2 | 56.4° | 90.0° |
| O_1 | C_9 | C10 | H101 | 59.6° | 150.0° |
| O_1 | C_9 | C10 | H102 | 176.4° | 30.1° |
| C_9 | C10 | N_2 | H101 | 116.0° | 120.0° |
| C_9 | C10 | N_2 | H102 | 120.0° | 120.0° |
| C_9 | C10 | H101 | H102 | 117.6° | 120.0° |
| C_9 | C10 | N_2 | H_21 | 151.7° | 66.3° |
| C_9 | C10 | N_2 | H_22 | 88.3° | 180.0° |
| N_2 | C10 | H101 | H102 | 117.6° | 120.1° |
| C10 | N_2 | H_21 | H_22 | 120.0° | 113.7° |
| H101 | C10 | N_2 | H_21 | 35.7° | 173.7° |
| H101 | C10 | N_2 | H_22 | 155.7° | 60.0° |
| H102 | C10 | N_2 | H_21 | 88.2° | 53.7° |
| H102 | C10 | N_2 | H_22 | 31.8° | 60.0° |
