D2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C_1 | C_2 | doub | 1.40Å | 1.45Å | Aromatic |
| C_1 | C_5 | sing | 1.40Å | 1.44Å | Aromatic |
| C_1 | C_6 | sing | 1.48Å | 1.43Å | Aromatic |
| C_2 | C_3 | sing | 1.38Å | 1.42Å | Aromatic |
| C_2 | H_2 | sing | 1.08Å | 1.08Å | |
| C_3 | C_4 | doub | 1.38Å | 1.42Å | Aromatic |
| C_3 | H_3 | sing | 1.08Å | 1.08Å | |
| C_4 | N_1 | sing | 1.32Å | 1.35Å | Aromatic |
| C_4 | H_4 | sing | 1.08Å | 1.08Å | |
| N_1 | C_5 | doub | 1.32Å | 1.37Å | Aromatic |
| C_5 | H_5 | sing | 1.08Å | 1.08Å | |
| C_6 | C_7 | doub | 1.36Å | 1.35Å | Aromatic |
| C_6 | O_1 | sing | 1.35Å | 1.38Å | Aromatic |
| C_7 | C_8 | sing | 1.41Å | 1.43Å | 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 | 1.49Å | |
| C10 | N_2 | sing | 1.47Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N_2 | C11 | sing | 1.47Å | 1.46Å | |
| N_2 | H1 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C_2 | C_1 | C_5 | 119.5° | 118.9° |
| C_2 | C_1 | C_6 | 118.8° | 120.6° |
| C_1 | C_2 | C_3 | 118.2° | 118.3° |
| C_1 | C_2 | H_2 | 120.9° | 120.9° |
| C_5 | C_1 | C_6 | 121.6° | 120.5° |
| C_1 | C_5 | N_1 | 120.9° | 120.5° |
| C_1 | C_5 | H_5 | 119.5° | 119.7° |
| C_1 | C_6 | C_7 | 132.7° | 126.0° |
| C_1 | C_6 | O_1 | 115.8° | 125.9° |
| C_3 | C_2 | H_2 | 120.9° | 120.8° |
| C_2 | C_3 | C_4 | 117.6° | 119.3° |
| C_2 | C_3 | H_3 | 121.2° | 120.3° |
| C_4 | C_3 | H_3 | 121.2° | 120.4° |
| C_3 | C_4 | N_1 | 125.1° | 121.1° |
| C_3 | C_4 | H_4 | 117.4° | 119.5° |
| N_1 | C_4 | H_4 | 117.5° | 119.5° |
| C_4 | N_1 | C_5 | 118.7° | 121.9° |
| N_1 | C_5 | H_5 | 119.6° | 119.7° |
| C_7 | C_6 | O_1 | 111.5° | 108.1° |
| C_6 | C_7 | C_8 | 106.7° | 106.7° |
| C_6 | C_7 | H_7 | 126.6° | 126.6° |
| C_6 | O_1 | C_9 | 105.3° | 109.4° |
| C_8 | C_7 | H_7 | 126.6° | 126.6° |
| C_7 | C_8 | C_9 | 106.4° | 107.1° |
| C_7 | C_8 | H_8 | 126.8° | 126.5° |
| C_9 | C_8 | H_8 | 126.8° | 126.5° |
| C_8 | C_9 | O_1 | 110.0° | 108.7° |
| C_8 | C_9 | C10 | 135.1° | 125.7° |
| O_1 | C_9 | C10 | 114.9° | 125.6° |
| C_9 | C10 | N_2 | 120.0° | 109.5° |
| C_9 | C10 | H101 | 103.6° | 109.5° |
| C_9 | C10 | H102 | 106.1° | 109.5° |
| N_2 | C10 | H101 | 103.6° | 109.5° |
| N_2 | C10 | H102 | 106.1° | 109.5° |
| C10 | N_2 | C11 | 117.9° | 106.7° |
| C10 | N_2 | H1 | 106.7° | 106.7° |
| H101 | C10 | H102 | 118.2° | 109.5° |
| C11 | N_2 | H1 | 106.7° | 106.7° |
| N_2 | C11 | H111 | 109.4° | 109.5° |
| N_2 | C11 | H112 | 109.5° | 109.5° |
| N_2 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C_2 | C_1 | C_5 | C_6 | 179.0° | 179.7° |
| C_1 | C_2 | C_3 | H_2 | 180.0° | 180.0° |
| C_1 | C_2 | C_3 | C_4 | 0.3° | 0.0° |
| C_1 | C_2 | C_3 | H_3 | 179.7° | 180.0° |
| C_2 | C_1 | C_5 | N_1 | 0.4° | 0.6° |
| C_2 | C_1 | C_5 | H_5 | 179.6° | 180.0° |
| C_2 | C_1 | C_6 | C_7 | 0.1° | 140.0° |
| C_2 | C_1 | C_6 | O_1 | 179.0° | 40.0° |
| C_5 | C_1 | C_2 | C_3 | 0.2° | 0.3° |
| C_5 | C_1 | C_2 | H_2 | 179.8° | 179.7° |
| C_1 | C_5 | N_1 | C_4 | 0.1° | 0.6° |
| C_1 | C_5 | N_1 | H_5 | 180.0° | 179.5° |
| C_5 | C_1 | C_6 | C_7 | 179.0° | 39.7° |
| C_5 | C_1 | C_6 | O_1 | 0.1° | 140.3° |
| C_6 | C_1 | C_2 | C_3 | 178.9° | 180.0° |
| C_6 | C_1 | C_2 | H_2 | 1.2° | 0.0° |
| C_6 | C_1 | C_5 | N_1 | 178.6° | 179.7° |
| C_6 | C_1 | C_5 | H_5 | 1.4° | 0.3° |
| C_1 | C_6 | C_7 | O_1 | 179.0° | 180.0° |
| C_1 | C_6 | C_7 | C_8 | 178.7° | 179.8° |
| C_1 | C_6 | C_7 | H_7 | 1.3° | 0.1° |
| C_1 | C_6 | O_1 | C_9 | 178.4° | 180.0° |
| C_2 | C_3 | C_4 | H_3 | 180.0° | 180.0° |
| C_2 | C_3 | C_4 | N_1 | 0.7° | 0.0° |
| C_2 | C_3 | C_4 | H_4 | 179.3° | 180.0° |
| H_2 | C_2 | C_3 | C_4 | 179.7° | 180.0° |
| H_2 | C_2 | C_3 | H_3 | 0.3° | 0.0° |
| C_3 | C_4 | N_1 | H_4 | 180.0° | 180.0° |
| C_3 | C_4 | N_1 | C_5 | 0.5° | 0.3° |
| H_3 | C_3 | C_4 | N_1 | 179.3° | 180.0° |
| H_3 | C_3 | C_4 | H_4 | 0.7° | 0.0° |
| C_4 | N_1 | C_5 | H_5 | 179.9° | 180.0° |
| H_4 | C_4 | N_1 | C_5 | 179.5° | 179.7° |
| C_6 | C_7 | C_8 | H_7 | 180.0° | 179.7° |
| C_6 | C_7 | C_8 | C_9 | 0.4° | 0.4° |
| C_6 | C_7 | C_8 | H_8 | 179.6° | 180.0° |
| C_7 | C_6 | O_1 | C_9 | 0.8° | 0.0° |
| O_1 | C_6 | C_7 | C_8 | 0.3° | 0.3° |
| O_1 | C_6 | C_7 | H_7 | 179.7° | 180.0° |
| C_6 | O_1 | C_9 | C_8 | 1.0° | 0.2° |
| C_6 | O_1 | C_9 | C10 | 178.1° | 180.0° |
| C_7 | C_8 | C_9 | H_8 | 180.0° | 179.6° |
| C_7 | C_8 | C_9 | O_1 | 0.9° | 0.4° |
| C_7 | C_8 | C_9 | C10 | 178.0° | 179.9° |
| H_7 | C_7 | C_8 | C_9 | 179.6° | 179.9° |
| H_7 | C_7 | C_8 | H_8 | 0.4° | 0.3° |
| C_8 | C_9 | O_1 | C10 | 179.2° | 179.8° |
| C_8 | C_9 | C10 | N_2 | 89.8° | 89.7° |
| C_8 | C_9 | C10 | H101 | 155.3° | 30.3° |
| C_8 | C_9 | C10 | H102 | 30.1° | 150.3° |
| H_8 | C_8 | C_9 | O_1 | 179.1° | 180.0° |
| H_8 | C_8 | C_9 | C10 | 2.0° | 0.2° |
| O_1 | C_9 | C10 | N_2 | 91.3° | 90.0° |
| O_1 | C_9 | C10 | H101 | 23.6° | 150.0° |
| O_1 | C_9 | C10 | H102 | 148.8° | 30.0° |
| C_9 | C10 | N_2 | H101 | 114.8° | 120.0° |
| C_9 | C10 | N_2 | H102 | 120.0° | 120.0° |
| C_9 | C10 | H101 | H102 | 117.0° | 120.0° |
| C_9 | C10 | N_2 | C11 | 4.4° | 180.0° |
| C_9 | C10 | N_2 | H1 | 124.4° | 66.2° |
| N_2 | C10 | H101 | H102 | 117.0° | 120.0° |
| C10 | N_2 | C11 | H1 | 120.0° | 113.8° |
| C10 | N_2 | C11 | H111 | 28.8° | 180.0° |
| C10 | N_2 | C11 | H112 | 91.3° | 60.0° |
| C10 | N_2 | C11 | H113 | 148.7° | 60.0° |
| H101 | C10 | N_2 | C11 | 119.3° | 60.0° |
| H101 | C10 | N_2 | H1 | 120.7° | 173.8° |
| H102 | C10 | N_2 | C11 | 115.5° | 60.0° |
| H102 | C10 | N_2 | H1 | 4.4° | 53.8° |
| N_2 | C11 | H111 | H112 | 120.0° | 120.0° |
| N_2 | C11 | H111 | H113 | 120.0° | 120.0° |
| N_2 | C11 | H112 | H113 | 120.0° | 120.0° |
| H1 | N_2 | C11 | H111 | 91.2° | 66.2° |
| H1 | N_2 | C11 | H112 | 148.8° | 53.8° |
| H1 | N_2 | C11 | H113 | 28.8° | 173.8° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
