A1CVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.1° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H4 | 108.8° | 109.5° |
| N1 | C1 | H5 | 108.8° | 109.4° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | C7 | 123.0° | 120.0° |
| C2 | C1 | H4 | 108.8° | 109.5° |
| C2 | C1 | H5 | 108.8° | 109.5° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C3 | C2 | C7 | 118.1° | 119.9° |
| C2 | C3 | H6 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H7 | 120.1° | 120.0° |
| C4 | C3 | H6 | 119.2° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H7 | 120.1° | 119.9° |
| C4 | C5 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | H8 | 119.9° | 120.0° |
| C5 | C6 | H9 | 119.8° | 120.0° |
| C6 | C7 | C2 | 120.1° | 119.8° |
| C6 | C7 | N2 | 120.1° | 120.1° |
| C7 | C6 | H9 | 119.8° | 120.0° |
| C2 | C7 | N2 | 119.9° | 120.0° |
| C7 | N2 | C8 | 122.2° | 111.0° |
| C7 | N2 | C11 | 121.5° | 111.0° |
| N2 | C8 | C9 | 108.5° | 109.3° |
| C8 | N2 | C11 | 116.2° | 110.8° |
| N2 | C8 | H10 | 109.7° | 109.5° |
| N2 | C8 | H11 | 109.7° | 109.6° |
| C8 | C9 | O1 | 110.8° | 109.3° |
| C9 | C8 | H10 | 109.7° | 109.5° |
| C9 | C8 | H11 | 109.7° | 109.6° |
| C8 | C9 | H12 | 109.1° | 109.4° |
| C8 | C9 | H13 | 109.1° | 109.5° |
| C9 | O1 | C10 | 110.3° | 113.8° |
| O1 | C9 | H12 | 109.1° | 109.5° |
| O1 | C9 | H13 | 109.1° | 109.6° |
| O1 | C10 | C11 | 112.3° | 109.3° |
| O1 | C10 | H14 | 108.7° | 109.6° |
| O1 | C10 | H15 | 108.7° | 109.5° |
| C10 | C11 | N2 | 109.4° | 109.2° |
| C11 | C10 | H14 | 108.8° | 109.5° |
| C11 | C10 | H15 | 108.8° | 109.5° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| N2 | C11 | H16 | 109.5° | 109.5° |
| N2 | C11 | H17 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H4 | 120.4° | 120.1° |
| N1 | C1 | C2 | H5 | 120.4° | 119.9° |
| N1 | C1 | C2 | C3 | 84.7° | 100.0° |
| N1 | C1 | C2 | C7 | 95.7° | 79.5° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | H4 | H5 | 118.8° | 119.9° |
| C1 | C2 | C3 | C7 | 179.6° | 179.5° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.7° |
| C1 | C2 | C7 | N2 | 0.2° | 0.2° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.1° |
| C2 | C1 | H4 | H5 | 118.8° | 120.0° |
| C1 | C2 | C3 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C7 | C6 | 0.1° | 0.2° |
| C3 | C2 | C7 | N2 | 179.8° | 179.7° |
| C2 | C3 | C4 | H7 | 179.9° | 179.7° |
| C3 | C2 | C1 | H4 | 35.7° | 140.0° |
| C3 | C2 | C1 | H5 | 155.0° | 19.9° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C7 | 0.2° | 0.5° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H9 | 179.8° | 180.0° |
| C5 | C4 | C3 | H6 | 179.9° | 179.4° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C5 | C6 | C7 | N2 | 179.9° | 180.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C6 | C7 | C2 | N2 | 179.9° | 180.0° |
| C6 | C7 | N2 | C8 | 92.1° | 60.0° |
| C6 | C7 | N2 | C11 | 84.6° | 63.6° |
| C7 | C6 | C5 | H8 | 179.8° | 180.0° |
| C2 | C7 | N2 | C8 | 88.0° | 120.0° |
| C2 | C7 | N2 | C11 | 95.3° | 116.4° |
| C2 | C7 | C6 | H9 | 179.9° | 180.0° |
| C7 | C2 | C1 | H4 | 143.8° | 40.5° |
| C7 | C2 | C1 | H5 | 24.6° | 160.6° |
| C7 | C2 | C3 | H6 | 179.8° | 179.5° |
| C7 | N2 | C8 | C11 | 176.8° | 123.7° |
| C7 | N2 | C8 | C9 | 141.4° | 177.7° |
| C7 | N2 | C11 | C10 | 120.4° | 177.7° |
| N2 | C7 | C6 | H9 | 0.0° | 0.0° |
| C7 | N2 | C8 | H10 | 98.8° | 62.4° |
| C7 | N2 | C8 | H11 | 21.5° | 57.7° |
| C7 | N2 | C11 | H16 | 119.6° | 57.7° |
| C7 | N2 | C11 | H17 | 0.5° | 62.4° |
| N2 | C8 | C9 | H10 | 119.8° | 119.9° |
| N2 | C8 | C9 | H11 | 119.9° | 120.0° |
| N2 | C8 | C9 | O1 | 26.4° | 56.8° |
| C8 | N2 | C11 | C10 | 56.4° | 58.6° |
| N2 | C8 | H10 | H11 | 120.4° | 120.1° |
| C8 | N2 | C11 | H16 | 63.6° | 178.5° |
| C8 | N2 | C11 | H17 | 176.4° | 61.3° |
| N2 | C8 | C9 | H12 | 93.8° | 63.1° |
| N2 | C8 | C9 | H13 | 146.6° | 176.8° |
| C8 | C9 | O1 | H12 | 120.2° | 119.9° |
| C8 | C9 | O1 | H13 | 120.2° | 120.0° |
| C8 | C9 | O1 | C10 | 70.3° | 58.6° |
| C9 | C8 | N2 | C11 | 35.4° | 58.6° |
| C9 | C8 | H10 | H11 | 120.5° | 120.1° |
| C8 | C9 | H12 | H13 | 119.4° | 120.0° |
| C9 | O1 | C10 | C11 | 47.6° | 58.6° |
| O1 | C9 | C8 | H10 | 146.2° | 63.1° |
| O1 | C9 | C8 | H11 | 93.5° | 176.8° |
| C9 | O1 | C10 | H14 | 72.9° | 178.6° |
| C9 | O1 | C10 | H15 | 168.0° | 61.3° |
| O1 | C9 | H12 | H13 | 119.4° | 120.2° |
| O1 | C10 | C11 | H14 | 120.4° | 120.0° |
| O1 | C10 | C11 | H15 | 120.4° | 119.9° |
| O1 | C10 | C11 | N2 | 12.6° | 56.8° |
| O1 | C10 | H14 | H15 | 118.7° | 120.1° |
| O1 | C10 | C11 | H16 | 107.4° | 176.7° |
| O1 | C10 | C11 | H17 | 132.6° | 63.1° |
| C10 | O1 | C9 | H12 | 49.8° | 61.2° |
| C10 | O1 | C9 | H13 | 169.5° | 178.6° |
| C10 | C11 | N2 | H16 | 120.0° | 119.9° |
| C10 | C11 | N2 | H17 | 120.0° | 119.9° |
| C11 | C10 | H14 | H15 | 118.8° | 120.1° |
| C10 | C11 | H16 | H17 | 120.0° | 120.1° |
| C11 | N2 | C8 | H10 | 84.4° | 61.3° |
| C11 | N2 | C8 | H11 | 155.3° | 178.6° |
| N2 | C11 | C10 | H14 | 133.0° | 176.8° |
| N2 | C11 | C10 | H15 | 107.9° | 63.1° |
| N2 | C11 | H16 | H17 | 120.0° | 120.1° |
| H1 | N1 | C1 | H4 | 59.6° | 59.9° |
| H1 | N1 | C1 | H5 | 59.7° | 60.1° |
| H2 | N1 | C1 | H4 | 60.4° | 64.0° |
| H2 | N1 | C1 | H5 | 179.7° | 176.0° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
| H7 | C4 | C3 | H6 | 0.1° | 0.3° |
| H8 | C5 | C6 | H9 | 0.2° | 0.0° |
| H10 | C8 | C9 | H12 | 26.0° | 177.0° |
| H10 | C8 | C9 | H13 | 93.6° | 56.9° |
| H11 | C8 | C9 | H12 | 146.3° | 56.9° |
| H11 | C8 | C9 | H13 | 26.7° | 63.2° |
| H14 | C10 | C11 | H16 | 13.0° | 63.3° |
| H14 | C10 | C11 | H17 | 107.0° | 56.9° |
| H15 | C10 | C11 | H16 | 132.1° | 56.8° |
| H15 | C10 | C11 | H17 | 12.1° | 177.0° |
