D1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C_1 | C_2 | doub | 1.40Å | 1.43Å | Aromatic |
| C_1 | C_5 | sing | 1.40Å | 1.43Å | Aromatic |
| C_1 | C_6 | sing | 1.48Å | 1.41Å | Aromatic |
| C_2 | C_3 | sing | 1.38Å | 1.41Å | 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 | 1.35Å | Aromatic |
| C_5 | H_5 | sing | 1.08Å | 1.08Å | |
| C_6 | C_7 | doub | 1.36Å | 1.37Å | Aromatic |
| C_6 | O_1 | sing | 1.35Å | 1.39Å | 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 | 1.37Å | 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 | 1.46Å | |
| C10 | N_2 | sing | 1.47Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N_2 | C11 | sing | 1.47Å | 1.40Å | |
| N_2 | C12 | sing | 1.47Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C_2 | C_1 | C_5 | 118.0° | 118.9° |
| C_2 | C_1 | C_6 | 121.9° | 120.6° |
| C_1 | C_2 | C_3 | 119.0° | 118.3° |
| C_1 | C_2 | H_2 | 120.5° | 120.8° |
| C_5 | C_1 | C_6 | 120.1° | 120.5° |
| C_1 | C_5 | N_1 | 122.5° | 120.5° |
| C_1 | C_5 | H_5 | 118.7° | 119.7° |
| C_1 | C_6 | C_7 | 133.8° | 125.9° |
| C_1 | C_6 | O_1 | 116.1° | 125.9° |
| C_3 | C_2 | H_2 | 120.5° | 120.8° |
| C_2 | C_3 | C_4 | 118.1° | 119.3° |
| C_2 | C_3 | H_3 | 121.0° | 120.3° |
| C_4 | C_3 | H_3 | 120.9° | 120.4° |
| C_3 | C_4 | N_1 | 123.5° | 121.1° |
| C_3 | C_4 | H_4 | 118.3° | 119.4° |
| N_1 | C_4 | H_4 | 118.3° | 119.5° |
| C_4 | N_1 | C_5 | 119.0° | 121.9° |
| N_1 | C_5 | H_5 | 118.8° | 119.7° |
| C_7 | C_6 | O_1 | 110.1° | 108.1° |
| C_6 | C_7 | C_8 | 107.5° | 106.8° |
| C_6 | C_7 | H_7 | 126.3° | 126.6° |
| C_6 | O_1 | C_9 | 105.4° | 109.4° |
| C_8 | C_7 | H_7 | 126.2° | 126.6° |
| C_7 | C_8 | C_9 | 105.7° | 107.0° |
| C_7 | C_8 | H_8 | 127.1° | 126.5° |
| C_9 | C_8 | H_8 | 127.1° | 126.5° |
| C_8 | C_9 | O_1 | 111.3° | 108.7° |
| C_8 | C_9 | C10 | 133.1° | 125.6° |
| O_1 | C_9 | C10 | 115.6° | 125.7° |
| C_9 | C10 | N_2 | 113.7° | 109.4° |
| C_9 | C10 | H101 | 107.1° | 109.5° |
| C_9 | C10 | H102 | 108.1° | 109.5° |
| N_2 | C10 | H101 | 107.2° | 109.4° |
| N_2 | C10 | H102 | 108.1° | 109.5° |
| C10 | N_2 | C11 | 111.3° | 106.7° |
| C10 | N_2 | C12 | 111.8° | 106.7° |
| H101 | C10 | H102 | 112.8° | 109.5° |
| C11 | N_2 | C12 | 106.9° | 106.7° |
| N_2 | C11 | H111 | 109.4° | 109.5° |
| N_2 | C11 | H112 | 109.5° | 109.5° |
| N_2 | C11 | H113 | 109.5° | 109.4° |
| N_2 | C12 | H121 | 109.5° | 109.5° |
| N_2 | C12 | H122 | 109.5° | 109.5° |
| N_2 | C12 | H123 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.4° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 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 | 179.6° | 179.7° |
| C_1 | C_2 | C_3 | H_2 | 180.0° | 179.9° |
| C_1 | C_2 | C_3 | C_4 | 0.2° | 0.0° |
| C_1 | C_2 | C_3 | H_3 | 179.8° | 180.0° |
| C_2 | C_1 | C_5 | N_1 | 0.2° | 0.6° |
| C_2 | C_1 | C_5 | H_5 | 179.8° | 180.0° |
| C_2 | C_1 | C_6 | C_7 | 0.1° | 140.0° |
| C_2 | C_1 | C_6 | O_1 | 179.2° | 40.0° |
| C_5 | C_1 | C_2 | C_3 | 0.0° | 0.3° |
| C_5 | C_1 | C_2 | H_2 | 180.0° | 179.8° |
| C_1 | C_5 | N_1 | C_4 | 0.1° | 0.6° |
| C_1 | C_5 | N_1 | H_5 | 180.0° | 179.4° |
| C_5 | C_1 | C_6 | C_7 | 179.5° | 39.8° |
| C_5 | C_1 | C_6 | O_1 | 0.4° | 140.3° |
| C_6 | C_1 | C_2 | C_3 | 179.6° | 180.0° |
| C_6 | C_1 | C_2 | H_2 | 0.4° | 0.0° |
| C_6 | C_1 | C_5 | N_1 | 179.8° | 179.7° |
| C_6 | C_1 | C_5 | H_5 | 0.2° | 0.3° |
| C_1 | C_6 | C_7 | O_1 | 179.2° | 180.0° |
| C_1 | C_6 | C_7 | C_8 | 179.3° | 179.8° |
| C_1 | C_6 | C_7 | H_7 | 0.7° | 0.1° |
| C_1 | C_6 | O_1 | C_9 | 179.6° | 180.0° |
| C_2 | C_3 | C_4 | H_3 | 180.0° | 180.0° |
| C_2 | C_3 | C_4 | N_1 | 0.2° | 0.0° |
| C_2 | C_3 | C_4 | H_4 | 179.8° | 179.9° |
| H_2 | C_2 | C_3 | C_4 | 179.8° | 180.0° |
| H_2 | C_2 | C_3 | H_3 | 0.2° | 0.1° |
| C_3 | C_4 | N_1 | H_4 | 180.0° | 180.0° |
| C_3 | C_4 | N_1 | C_5 | 0.1° | 0.3° |
| H_3 | C_3 | C_4 | N_1 | 179.8° | 180.0° |
| H_3 | C_3 | C_4 | H_4 | 0.2° | 0.0° |
| C_4 | N_1 | C_5 | H_5 | 179.8° | 180.0° |
| H_4 | C_4 | N_1 | C_5 | 179.9° | 179.6° |
| C_6 | C_7 | C_8 | H_7 | 180.0° | 179.9° |
| C_6 | C_7 | C_8 | C_9 | 0.1° | 0.4° |
| C_6 | C_7 | C_8 | H_8 | 179.9° | 180.0° |
| C_7 | C_6 | O_1 | C_9 | 0.3° | 0.0° |
| O_1 | C_6 | C_7 | C_8 | 0.1° | 0.2° |
| O_1 | C_6 | C_7 | H_7 | 179.9° | 179.9° |
| C_6 | O_1 | C_9 | C_8 | 0.3° | 0.2° |
| C_6 | O_1 | C_9 | C10 | 179.3° | 180.0° |
| C_7 | C_8 | C_9 | H_8 | 180.0° | 179.6° |
| C_7 | C_8 | C_9 | O_1 | 0.3° | 0.4° |
| C_7 | C_8 | C_9 | C10 | 179.0° | 179.9° |
| H_7 | C_7 | C_8 | C_9 | 179.9° | 179.8° |
| H_7 | C_7 | C_8 | H_8 | 0.1° | 0.2° |
| C_8 | C_9 | O_1 | C10 | 178.9° | 179.8° |
| C_8 | C_9 | C10 | N_2 | 100.1° | 89.7° |
| C_8 | C_9 | C10 | H101 | 141.7° | 30.2° |
| C_8 | C_9 | C10 | H102 | 19.9° | 150.3° |
| H_8 | C_8 | C_9 | O_1 | 179.7° | 180.0° |
| H_8 | C_8 | C_9 | C10 | 1.1° | 0.3° |
| O_1 | C_9 | C10 | N_2 | 78.5° | 90.0° |
| O_1 | C_9 | C10 | H101 | 39.7° | 150.0° |
| O_1 | C_9 | C10 | H102 | 161.5° | 29.9° |
| C_9 | C10 | N_2 | H101 | 118.1° | 120.0° |
| C_9 | C10 | N_2 | H102 | 120.0° | 120.0° |
| C_9 | C10 | H101 | H102 | 118.8° | 120.1° |
| C_9 | C10 | N_2 | C11 | 60.0° | 76.2° |
| C_9 | C10 | N_2 | C12 | 59.4° | 170.0° |
| N_2 | C10 | H101 | H102 | 118.9° | 120.0° |
| C10 | N_2 | C11 | C12 | 122.4° | 113.7° |
| C10 | N_2 | C11 | H111 | 32.5° | 66.3° |
| C10 | N_2 | C11 | H112 | 87.6° | 53.8° |
| C10 | N_2 | C11 | H113 | 152.5° | 173.8° |
| C10 | N_2 | C12 | H121 | 108.9° | 60.0° |
| C10 | N_2 | C12 | H122 | 131.1° | 60.0° |
| C10 | N_2 | C12 | H123 | 11.1° | 179.9° |
| H101 | C10 | N_2 | C11 | 58.1° | 163.7° |
| H101 | C10 | N_2 | C12 | 177.6° | 50.0° |
| H102 | C10 | N_2 | C11 | 180.0° | 43.7° |
| H102 | C10 | N_2 | C12 | 60.6° | 70.0° |
| N_2 | C11 | H111 | H112 | 120.0° | 120.1° |
| N_2 | C11 | H111 | H113 | 120.0° | 119.9° |
| N_2 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | N_2 | C12 | H121 | 13.1° | 53.7° |
| C11 | N_2 | C12 | H122 | 106.9° | 173.7° |
| C11 | N_2 | C12 | H123 | 133.1° | 66.2° |
| C12 | N_2 | C11 | H111 | 89.9° | 180.0° |
| C12 | N_2 | C11 | H112 | 150.1° | 60.0° |
| C12 | N_2 | C11 | H113 | 30.1° | 60.0° |
| N_2 | C12 | H121 | H122 | 120.0° | 120.0° |
| N_2 | C12 | H121 | H123 | 120.0° | 119.9° |
| N_2 | C12 | H122 | H123 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
