A1B02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| O1 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C11 | N2 | doub | 1.30Å | 1.28Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | C6 | sing | 1.46Å | 1.41Å | Aromatic |
| C2 | C12 | sing | 1.47Å | 1.40Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 128.5° | 125.1° |
| C | N | N3 | 117.1° | 125.1° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.4° | 109.4° |
| N | C1 | C2 | 105.0° | 107.9° |
| C1 | N | N3 | 114.4° | 109.9° |
| N | C1 | H3 | 127.5° | 126.0° |
| C1 | C2 | C3 | 136.3° | 135.0° |
| C1 | C2 | C12 | 104.5° | 106.4° |
| C2 | C1 | H3 | 127.5° | 126.0° |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C3 | C2 | C12 | 119.2° | 118.7° |
| C2 | C3 | H4 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 122.5° |
| C3 | C4 | H5 | 119.8° | 118.7° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.7° | 121.7° |
| C5 | C4 | H5 | 119.8° | 118.8° |
| C4 | C5 | H6 | 119.6° | 119.2° |
| C5 | C6 | N1 | 123.6° | 120.6° |
| C5 | C6 | C12 | 118.6° | 118.8° |
| C6 | C5 | H6 | 119.6° | 119.1° |
| C6 | N1 | C7 | 127.8° | 120.0° |
| N1 | C6 | C12 | 117.8° | 120.6° |
| C6 | N1 | H7 | 116.1° | 120.0° |
| N1 | C7 | O | 123.7° | 120.0° |
| N1 | C7 | C8 | 115.1° | 120.0° |
| C7 | N1 | H7 | 116.1° | 120.0° |
| O | C7 | C8 | 121.2° | 120.0° |
| C7 | C8 | C9 | 108.8° | 109.5° |
| C7 | C8 | H8 | 109.7° | 109.5° |
| C7 | C8 | H9 | 109.6° | 109.5° |
| C8 | C9 | C10 | 132.1° | 126.2° |
| C8 | C9 | N2 | 119.2° | 126.2° |
| C9 | C8 | H8 | 109.6° | 109.4° |
| C9 | C8 | H9 | 109.7° | 109.5° |
| C9 | C10 | O1 | 108.9° | 107.1° |
| C10 | C9 | N2 | 108.7° | 107.6° |
| C9 | C10 | H10 | 125.6° | 126.4° |
| C10 | O1 | C11 | 102.9° | 107.8° |
| O1 | C10 | H10 | 125.5° | 126.5° |
| O1 | C11 | N2 | 115.5° | 108.8° |
| O1 | C11 | H11 | 122.3° | 125.6° |
| C11 | N2 | C9 | 104.0° | 108.7° |
| N2 | C11 | H11 | 122.2° | 125.6° |
| C6 | C12 | C2 | 120.7° | 118.2° |
| C6 | C12 | N3 | 127.2° | 135.0° |
| C2 | C12 | N3 | 112.1° | 106.9° |
| C12 | N3 | N | 104.0° | 109.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.6° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N3 | 178.3° | 180.0° |
| C | N | C1 | C2 | 177.7° | 179.9° |
| C | N | N3 | C12 | 178.4° | 180.0° |
| C | N | C1 | H3 | 2.3° | 0.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 119.9° |
| N | C | H2 | H | 120.0° | 119.9° |
| N | C1 | C2 | H3 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 178.9° | 180.0° |
| N | C1 | C2 | C12 | 0.8° | 0.1° |
| C1 | N | N3 | C12 | 0.1° | 0.0° |
| C1 | N | C | H1 | 178.2° | 90.0° |
| C1 | N | C | H2 | 61.7° | 149.9° |
| C1 | N | C | H | 58.2° | 30.0° |
| C1 | C2 | C3 | C12 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | C12 | C6 | 179.2° | 180.0° |
| C1 | C2 | C12 | N3 | 0.8° | 0.0° |
| C2 | C1 | N | N3 | 0.6° | 0.1° |
| C1 | C2 | C3 | H4 | 1.2° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C12 | C6 | 1.0° | 0.1° |
| C3 | C2 | C12 | N3 | 179.0° | 180.0° |
| C2 | C3 | C4 | H5 | 179.4° | 179.9° |
| C3 | C2 | C1 | H3 | 1.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C3 | C2 | C12 | 1.5° | 0.1° |
| C3 | C4 | C5 | H6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 176.3° | 180.0° |
| C4 | C5 | C6 | C12 | 1.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C5 | C6 | N1 | C12 | 177.5° | 179.9° |
| C5 | C6 | N1 | C7 | 42.1° | 24.8° |
| C5 | C6 | C12 | C2 | 0.3° | 0.0° |
| C5 | C6 | C12 | N3 | 179.7° | 180.0° |
| C5 | C6 | N1 | H7 | 137.9° | 154.8° |
| C6 | C5 | C4 | H5 | 179.3° | 180.0° |
| C6 | N1 | C7 | H7 | 180.0° | 179.7° |
| C6 | N1 | C7 | O | 1.6° | 5.7° |
| C6 | N1 | C7 | C8 | 176.4° | 174.4° |
| N1 | C6 | C12 | C2 | 177.3° | 179.9° |
| N1 | C6 | C12 | N3 | 2.7° | 0.0° |
| N1 | C6 | C5 | H6 | 3.7° | 0.0° |
| N1 | C7 | O | C8 | 177.9° | 179.9° |
| N1 | C7 | C8 | C9 | 74.8° | 180.0° |
| C7 | N1 | C6 | C12 | 140.4° | 155.1° |
| N1 | C7 | C8 | H8 | 165.3° | 60.1° |
| N1 | C7 | C8 | H9 | 45.1° | 59.9° |
| O | C7 | C8 | C9 | 103.2° | 0.1° |
| O | C7 | N1 | H7 | 178.4° | 174.6° |
| O | C7 | C8 | H8 | 16.6° | 120.0° |
| O | C7 | C8 | H9 | 136.8° | 120.0° |
| C7 | C8 | C9 | H8 | 119.9° | 119.9° |
| C7 | C8 | C9 | H9 | 119.9° | 120.1° |
| C7 | C8 | C9 | C10 | 124.0° | 125.0° |
| C7 | C8 | C9 | N2 | 54.2° | 55.1° |
| C8 | C7 | N1 | H7 | 3.6° | 5.3° |
| C7 | C8 | H8 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | N2 | 178.4° | 180.0° |
| C8 | C9 | C10 | O1 | 177.9° | 180.0° |
| C8 | C9 | N2 | C11 | 178.0° | 180.0° |
| C9 | C8 | H8 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | H10 | 2.1° | 0.3° |
| C9 | C10 | O1 | H10 | 180.0° | 179.7° |
| C9 | C10 | O1 | C11 | 0.2° | 0.0° |
| C10 | C9 | N2 | C11 | 0.6° | 0.0° |
| C10 | C9 | C8 | H8 | 116.1° | 5.0° |
| C10 | C9 | C8 | H9 | 4.1° | 115.0° |
| C10 | O1 | C11 | N2 | 0.2° | 0.0° |
| O1 | C10 | C9 | N2 | 0.5° | 0.0° |
| C10 | O1 | C11 | H11 | 179.8° | 180.0° |
| O1 | C11 | N2 | H11 | 180.0° | 180.0° |
| O1 | C11 | N2 | C9 | 0.5° | 0.0° |
| C11 | O1 | C10 | H10 | 179.8° | 179.7° |
| N2 | C9 | C8 | H8 | 65.7° | 175.0° |
| N2 | C9 | C8 | H9 | 174.1° | 65.0° |
| N2 | C9 | C10 | H10 | 179.5° | 179.7° |
| C9 | N2 | C11 | H11 | 179.5° | 180.0° |
| C6 | C12 | C2 | N3 | 180.0° | 180.0° |
| C6 | C12 | N3 | N | 179.6° | 180.0° |
| C12 | C6 | N1 | H7 | 39.6° | 25.2° |
| C12 | C6 | C5 | H6 | 178.9° | 179.9° |
| C2 | C12 | N3 | N | 0.4° | 0.0° |
| C12 | C2 | C3 | H4 | 178.6° | 180.0° |
| C12 | C2 | C1 | H3 | 179.2° | 180.0° |
| N3 | N | C1 | H3 | 179.4° | 180.0° |
| N3 | N | C | H1 | 0.0° | 90.0° |
| N3 | N | C | H2 | 120.0° | 30.1° |
| N3 | N | C | H | 120.0° | 150.0° |
| H5 | C4 | C5 | H6 | 0.7° | 0.0° |
| H5 | C4 | C3 | H4 | 0.6° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
