A1B1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N3 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 116.6° | 120.4° |
| C | C1 | C5 | 122.1° | 120.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | N | C2 | 115.4° | 120.8° |
| N | C1 | C5 | 121.3° | 119.1° |
| N | C2 | N1 | 128.8° | 121.8° |
| N | C2 | H4 | 115.6° | 119.1° |
| C2 | N1 | C3 | 115.2° | 120.8° |
| N1 | C2 | H4 | 115.6° | 119.1° |
| N1 | C3 | C4 | 116.3° | 120.4° |
| N1 | C3 | C5 | 121.6° | 119.1° |
| C4 | C3 | C5 | 122.2° | 120.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C3 | C5 | C1 | 117.7° | 118.4° |
| C3 | C5 | C6 | 121.3° | 120.8° |
| C1 | C5 | C6 | 120.8° | 120.8° |
| C5 | C6 | C7 | 112.5° | 109.5° |
| C5 | C6 | H8 | 108.7° | 109.5° |
| C5 | C6 | H9 | 108.7° | 109.4° |
| C6 | C7 | O | 121.2° | 120.0° |
| C6 | C7 | N2 | 116.5° | 120.0° |
| C7 | C6 | H8 | 108.7° | 109.5° |
| C7 | C6 | H9 | 108.7° | 109.5° |
| O | C7 | N2 | 122.3° | 120.0° |
| C7 | N2 | C8 | 125.0° | 120.6° |
| C7 | N2 | C13 | 120.4° | 120.6° |
| N2 | C8 | C9 | 111.2° | 108.7° |
| C8 | N2 | C13 | 114.5° | 118.7° |
| N2 | C8 | H10 | 109.0° | 109.6° |
| N2 | C8 | H11 | 109.1° | 109.8° |
| C8 | C9 | C10 | 111.3° | 109.3° |
| C9 | C8 | H10 | 109.0° | 109.5° |
| C9 | C8 | H11 | 109.0° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.6° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.5° |
| C10 | C11 | C13 | 106.6° | 109.3° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C11 | C10 | H15 | 109.0° | 109.4° |
| C10 | C11 | H | 108.8° | 109.5° |
| C11 | C12 | N3 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C12 | C11 | C13 | 111.5° | 109.5° |
| C12 | C11 | H | 109.1° | 109.6° |
| N3 | C12 | O1 | 122.7° | 120.0° |
| C12 | N3 | H17 | 120.0° | 120.0° |
| C12 | N3 | H16 | 120.0° | 120.0° |
| C11 | C13 | N2 | 110.3° | 108.8° |
| C11 | C13 | H18 | 109.2° | 109.6° |
| C11 | C13 | H19 | 109.2° | 109.6° |
| C13 | C11 | H | 108.9° | 109.5° |
| N2 | C13 | H18 | 109.3° | 109.6° |
| N2 | C13 | H19 | 109.3° | 109.6° |
| H17 | N3 | H16 | 120.0° | 120.0° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.4° |
| H5 | C4 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.7° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.6° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C5 | 178.5° | 179.9° |
| C | C1 | N | C2 | 178.6° | 180.0° |
| C | C1 | C5 | C3 | 179.2° | 180.0° |
| C | C1 | C5 | C6 | 5.5° | 0.1° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 2.1° | 0.0° |
| N | C1 | C5 | C3 | 2.4° | 0.1° |
| N | C1 | C5 | C6 | 172.9° | 180.0° |
| N | C1 | C | H2 | 0.0° | 90.0° |
| N | C1 | C | H3 | 120.0° | 150.0° |
| N | C1 | C | H1 | 120.0° | 30.0° |
| C1 | N | C2 | H4 | 177.9° | 180.0° |
| N | C2 | N1 | H4 | 180.0° | 180.0° |
| N | C2 | N1 | C3 | 1.7° | 0.0° |
| C2 | N | C1 | C5 | 0.1° | 0.1° |
| C2 | N1 | C3 | C4 | 178.1° | 180.0° |
| C2 | N1 | C3 | C5 | 0.9° | 0.0° |
| N1 | C3 | C4 | C5 | 179.0° | 180.0° |
| N1 | C3 | C5 | C1 | 2.8° | 0.1° |
| N1 | C3 | C5 | C6 | 172.4° | 180.0° |
| N1 | C3 | C4 | H6 | 0.0° | 90.0° |
| N1 | C3 | C4 | H5 | 120.0° | 149.9° |
| N1 | C3 | C4 | H7 | 120.0° | 30.0° |
| C3 | N1 | C2 | H4 | 178.3° | 180.0° |
| C4 | C3 | C5 | C1 | 176.2° | 180.0° |
| C4 | C3 | C5 | C6 | 8.6° | 0.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H5 | H7 | 120.0° | 120.0° |
| C3 | C5 | C1 | C6 | 175.3° | 179.9° |
| C3 | C5 | C6 | C7 | 93.8° | 90.1° |
| C5 | C3 | C4 | H6 | 179.0° | 90.0° |
| C5 | C3 | C4 | H5 | 60.9° | 30.0° |
| C5 | C3 | C4 | H7 | 59.1° | 150.0° |
| C3 | C5 | C6 | H8 | 26.6° | 30.0° |
| C3 | C5 | C6 | H9 | 145.7° | 149.9° |
| C1 | C5 | C6 | C7 | 91.1° | 90.0° |
| C1 | C5 | C6 | H8 | 148.5° | 149.9° |
| C1 | C5 | C6 | H9 | 29.4° | 30.0° |
| C5 | C1 | C | H2 | 178.5° | 89.9° |
| C5 | C1 | C | H3 | 61.5° | 30.1° |
| C5 | C1 | C | H1 | 58.5° | 150.1° |
| C5 | C6 | C7 | H8 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | O | 3.8° | 0.1° |
| C5 | C6 | C7 | N2 | 174.9° | 180.0° |
| C5 | C6 | H8 | H9 | 118.6° | 119.9° |
| C6 | C7 | O | N2 | 178.6° | 179.9° |
| C6 | C7 | N2 | C8 | 6.9° | 0.0° |
| C6 | C7 | N2 | C13 | 176.9° | 180.0° |
| C7 | C6 | H8 | H9 | 118.6° | 120.0° |
| O | C7 | N2 | C8 | 171.8° | 179.9° |
| O | C7 | N2 | C13 | 4.5° | 0.0° |
| O | C7 | C6 | H8 | 124.2° | 120.0° |
| O | C7 | C6 | H9 | 116.7° | 120.1° |
| C7 | N2 | C8 | C13 | 176.4° | 180.0° |
| C7 | N2 | C8 | C9 | 130.2° | 126.4° |
| C7 | N2 | C13 | C11 | 123.6° | 126.3° |
| N2 | C7 | C6 | H8 | 54.4° | 60.0° |
| N2 | C7 | C6 | H9 | 64.7° | 60.0° |
| C7 | N2 | C8 | H10 | 109.5° | 6.7° |
| C7 | N2 | C8 | H11 | 10.0° | 113.8° |
| C7 | N2 | C13 | H18 | 116.3° | 113.8° |
| C7 | N2 | C13 | H19 | 3.5° | 6.5° |
| N2 | C8 | C9 | H10 | 120.2° | 119.7° |
| N2 | C8 | C9 | H11 | 120.3° | 120.0° |
| N2 | C8 | C9 | C10 | 49.6° | 54.7° |
| C8 | N2 | C13 | C11 | 59.8° | 53.7° |
| N2 | C8 | H10 | H11 | 119.2° | 120.5° |
| C8 | N2 | C13 | H18 | 60.3° | 66.1° |
| C8 | N2 | C13 | H19 | 179.9° | 173.5° |
| N2 | C8 | C9 | H12 | 169.9° | 174.6° |
| N2 | C8 | C9 | H13 | 70.7° | 65.3° |
| C8 | C9 | C10 | H12 | 120.3° | 119.9° |
| C8 | C9 | C10 | H13 | 120.3° | 119.9° |
| C8 | C9 | C10 | C11 | 54.7° | 61.4° |
| C9 | C8 | N2 | C13 | 53.3° | 53.7° |
| C9 | C8 | H10 | H11 | 119.2° | 120.3° |
| C8 | C9 | C10 | H14 | 65.6° | 178.6° |
| C8 | C9 | C10 | H15 | 175.0° | 58.6° |
| C8 | C9 | H12 | H13 | 119.1° | 120.1° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | H15 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 179.0° | 178.7° |
| C9 | C10 | C11 | C13 | 58.8° | 61.4° |
| C10 | C9 | C8 | H10 | 70.6° | 174.4° |
| C10 | C9 | C8 | H11 | 169.9° | 65.3° |
| C9 | C10 | H14 | H15 | 119.1° | 120.0° |
| C9 | C10 | C11 | H | 58.5° | 58.5° |
| C10 | C9 | H12 | H13 | 119.1° | 120.1° |
| C10 | C11 | C12 | C13 | 119.3° | 119.8° |
| C10 | C11 | C12 | H | 120.4° | 120.1° |
| C10 | C11 | C12 | N3 | 121.4° | 180.0° |
| C10 | C11 | C12 | O1 | 60.1° | 0.0° |
| C10 | C11 | C13 | H | 117.2° | 119.9° |
| C10 | C11 | C13 | N2 | 60.2° | 54.7° |
| C11 | C10 | H14 | H15 | 119.1° | 119.9° |
| C10 | C11 | C13 | H18 | 59.9° | 65.2° |
| C10 | C11 | C13 | H19 | 179.7° | 174.5° |
| C11 | C10 | C9 | H12 | 175.0° | 178.7° |
| C11 | C10 | C9 | H13 | 65.6° | 58.6° |
| C11 | C12 | N3 | O1 | 178.5° | 180.0° |
| C12 | C11 | C13 | H | 120.4° | 120.2° |
| C12 | C11 | C13 | N2 | 177.4° | 174.6° |
| C11 | C12 | N3 | H17 | 178.5° | 180.0° |
| C11 | C12 | N3 | H16 | 1.5° | 0.1° |
| C12 | C11 | C10 | H14 | 60.7° | 58.6° |
| C12 | C11 | C10 | H15 | 58.8° | 61.3° |
| C12 | C11 | C13 | H18 | 62.5° | 54.8° |
| C12 | C11 | C13 | H19 | 57.3° | 65.5° |
| N3 | C12 | C11 | C13 | 119.3° | 60.2° |
| C12 | N3 | H17 | H16 | 180.0° | 179.9° |
| N3 | C12 | C11 | H | 1.0° | 59.9° |
| O1 | C12 | C11 | C13 | 59.2° | 119.8° |
| O1 | C12 | N3 | H17 | 0.0° | 0.1° |
| O1 | C12 | N3 | H16 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 179.5° | 120.1° |
| C11 | C13 | N2 | H18 | 120.1° | 119.8° |
| C11 | C13 | N2 | H19 | 120.1° | 119.8° |
| C13 | C11 | C10 | H14 | 61.5° | 178.6° |
| C13 | C11 | C10 | H15 | 179.0° | 58.7° |
| C11 | C13 | H18 | H19 | 119.6° | 120.3° |
| C13 | N2 | C8 | H10 | 66.9° | 173.4° |
| C13 | N2 | C8 | H11 | 173.6° | 66.2° |
| N2 | C13 | H18 | H19 | 119.6° | 120.4° |
| N2 | C13 | C11 | H | 57.0° | 65.2° |
| H6 | C4 | H5 | H7 | 120.0° | 119.9° |
| H10 | C8 | C9 | H12 | 49.6° | 65.7° |
| H10 | C8 | C9 | H13 | 169.1° | 54.4° |
| H11 | C8 | C9 | H12 | 69.8° | 54.6° |
| H11 | C8 | C9 | H13 | 49.6° | 174.8° |
| H14 | C10 | C11 | H | 178.8° | 61.5° |
| H14 | C10 | C9 | H12 | 54.7° | 58.6° |
| H14 | C10 | C9 | H13 | 174.1° | 61.5° |
| H15 | C10 | C11 | H | 61.8° | 178.6° |
| H15 | C10 | C9 | H12 | 64.7° | 61.3° |
| H15 | C10 | C9 | H13 | 54.7° | 178.6° |
| H18 | C13 | C11 | H | 177.1° | 174.9° |
| H19 | C13 | C11 | H | 63.1° | 54.6° |
| H2 | C | H3 | H1 | 120.0° | 120.1° |
