A1BQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C3 | sing | 1.46Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| N3 | C5 | sing | 1.35Å | 1.33Å | |
| O | C5 | doub | 1.21Å | 1.24Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.50Å | 1.50Å | |
| N2 | C8 | sing | 1.33Å | 1.36Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | C1 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 119.9° | 125.5° |
| C | N | C14 | 127.9° | 125.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | N1 | C1 | 106.3° | 110.1° |
| N1 | N | C14 | 111.8° | 109.0° |
| N1 | C1 | C2 | 121.7° | 126.1° |
| N1 | C1 | C9 | 110.6° | 107.8° |
| C1 | C2 | N2 | 115.0° | 109.5° |
| C2 | C1 | C9 | 127.7° | 126.1° |
| C1 | C2 | H5 | 108.1° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C2 | N2 | C3 | 114.2° | 117.9° |
| C2 | N2 | C8 | 118.4° | 118.0° |
| N2 | C2 | H5 | 108.1° | 109.5° |
| N2 | C2 | H4 | 108.1° | 109.5° |
| N2 | C3 | C4 | 112.1° | 110.5° |
| C3 | N2 | C8 | 127.3° | 124.1° |
| N2 | C3 | H7 | 108.8° | 109.3° |
| N2 | C3 | H6 | 108.8° | 109.2° |
| C3 | C4 | C5 | 112.9° | 109.7° |
| C3 | C4 | C6 | 111.7° | 108.6° |
| C3 | C4 | H | 106.7° | 109.6° |
| C4 | C3 | H7 | 108.8° | 109.3° |
| C4 | C3 | H6 | 108.8° | 109.3° |
| C4 | C5 | N3 | 115.6° | 120.0° |
| C4 | C5 | O | 121.1° | 120.0° |
| C5 | C4 | C6 | 111.5° | 109.6° |
| C5 | C4 | H | 106.9° | 109.6° |
| N3 | C5 | O | 123.2° | 120.0° |
| C5 | N3 | H9 | 120.0° | 120.0° |
| C5 | N3 | H8 | 120.0° | 120.0° |
| C4 | C6 | C7 | 110.3° | 108.4° |
| C6 | C4 | H | 106.8° | 109.6° |
| C4 | C6 | H11 | 109.3° | 109.6° |
| C4 | C6 | H10 | 109.3° | 109.7° |
| C6 | C7 | C8 | 115.3° | 109.9° |
| C7 | C6 | H11 | 109.3° | 109.7° |
| C7 | C6 | H10 | 109.3° | 109.7° |
| C6 | C7 | H13 | 108.0° | 109.4° |
| C6 | C7 | H12 | 108.0° | 109.4° |
| C7 | C8 | N2 | 117.9° | 123.5° |
| C7 | C8 | O1 | 119.4° | 118.3° |
| C8 | C7 | H13 | 108.0° | 109.4° |
| C8 | C7 | H12 | 108.0° | 109.4° |
| N2 | C8 | O1 | 122.6° | 118.3° |
| C1 | C9 | C10 | 135.7° | 134.0° |
| C1 | C9 | C14 | 105.1° | 106.3° |
| C9 | C10 | C11 | 119.6° | 119.6° |
| C10 | C9 | C14 | 119.1° | 119.7° |
| C9 | C10 | H14 | 120.2° | 120.2° |
| C10 | C11 | C12 | 120.5° | 120.7° |
| C11 | C10 | H14 | 120.2° | 120.2° |
| C10 | C11 | H15 | 119.8° | 119.7° |
| C11 | C12 | C13 | 120.7° | 120.8° |
| C11 | C12 | H16 | 119.7° | 119.7° |
| C12 | C11 | H15 | 119.7° | 119.6° |
| C12 | C13 | C14 | 118.1° | 119.8° |
| C12 | C13 | H17 | 121.0° | 120.1° |
| C13 | C12 | H16 | 119.6° | 119.6° |
| C13 | C14 | C9 | 122.1° | 119.4° |
| C13 | C14 | N | 131.7° | 133.8° |
| C14 | C13 | H17 | 120.9° | 120.1° |
| C9 | C14 | N | 106.2° | 106.8° |
| H9 | N3 | H8 | 120.0° | 120.0° |
| H11 | C6 | H10 | 109.5° | 109.7° |
| H13 | C7 | H12 | 109.5° | 109.3° |
| H7 | C3 | H6 | 109.5° | 109.3° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C14 | 173.4° | 179.9° |
| C | N | N1 | C1 | 173.2° | 180.0° |
| C | N | C14 | C13 | 4.9° | 0.0° |
| C | N | C14 | C9 | 172.2° | 179.9° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 178.8° | 179.9° |
| N | N1 | C1 | C9 | 0.3° | 0.0° |
| N1 | N | C14 | C13 | 177.7° | 180.0° |
| N1 | N | C14 | C9 | 0.6° | 0.0° |
| N1 | N | C | H2 | 0.0° | 89.9° |
| N1 | N | C | H1 | 120.0° | 150.0° |
| N1 | N | C | H3 | 120.0° | 30.1° |
| N1 | C1 | C2 | C9 | 178.2° | 180.0° |
| N1 | C1 | C2 | N2 | 5.3° | 90.0° |
| N1 | C1 | C9 | C10 | 175.7° | 180.0° |
| N1 | C1 | C9 | C14 | 0.7° | 0.0° |
| C1 | N1 | N | C14 | 0.2° | 0.0° |
| N1 | C1 | C2 | H5 | 115.5° | 30.0° |
| N1 | C1 | C2 | H4 | 126.1° | 150.0° |
| C1 | C2 | N2 | H5 | 120.8° | 120.0° |
| C1 | C2 | N2 | H4 | 120.8° | 120.0° |
| C1 | C2 | N2 | C3 | 90.3° | 90.0° |
| C1 | C2 | N2 | C8 | 90.8° | 90.0° |
| C2 | C1 | C9 | C10 | 2.6° | 0.0° |
| C2 | C1 | C9 | C14 | 179.0° | 179.9° |
| C1 | C2 | H5 | H4 | 117.5° | 120.0° |
| C2 | N2 | C3 | C8 | 178.7° | 180.0° |
| C2 | N2 | C3 | C4 | 163.9° | 161.0° |
| C2 | N2 | C8 | C7 | 175.6° | 177.8° |
| C2 | N2 | C8 | O1 | 6.3° | 2.2° |
| N2 | C2 | C1 | C9 | 172.9° | 90.0° |
| C2 | N2 | C3 | H7 | 43.5° | 78.7° |
| C2 | N2 | C3 | H6 | 75.7° | 40.8° |
| N2 | C2 | H5 | H4 | 117.5° | 120.0° |
| N2 | C3 | C4 | H7 | 120.4° | 120.3° |
| N2 | C3 | C4 | H6 | 120.4° | 120.1° |
| N2 | C3 | C4 | C5 | 169.3° | 170.6° |
| N2 | C3 | C4 | C6 | 42.7° | 50.8° |
| C3 | N2 | C8 | C7 | 5.7° | 2.2° |
| C3 | N2 | C8 | O1 | 172.4° | 177.8° |
| N2 | C3 | C4 | H | 73.6° | 69.0° |
| N2 | C3 | H7 | H6 | 118.8° | 119.4° |
| C3 | N2 | C2 | H5 | 30.4° | 150.0° |
| C3 | N2 | C2 | H4 | 148.8° | 30.0° |
| C3 | C4 | C5 | C6 | 126.7° | 119.2° |
| C3 | C4 | C5 | H | 117.0° | 120.4° |
| C3 | C4 | C5 | N3 | 128.9° | 179.3° |
| C3 | C4 | C5 | O | 48.2° | 0.8° |
| C3 | C4 | C6 | H | 116.3° | 119.7° |
| C3 | C4 | C6 | C7 | 57.2° | 67.5° |
| C4 | C3 | N2 | C8 | 17.4° | 19.1° |
| C3 | C4 | C6 | H11 | 177.3° | 172.8° |
| C3 | C4 | C6 | H10 | 62.9° | 52.2° |
| C4 | C3 | H7 | H6 | 118.8° | 119.5° |
| C4 | C5 | N3 | O | 177.0° | 179.9° |
| C5 | C4 | C6 | H | 116.4° | 120.4° |
| C5 | C4 | C6 | C7 | 175.5° | 172.6° |
| C4 | C5 | N3 | H9 | 177.0° | 0.1° |
| C4 | C5 | N3 | H8 | 3.0° | 180.0° |
| C5 | C4 | C6 | H11 | 55.4° | 52.9° |
| C5 | C4 | C6 | H10 | 64.4° | 67.7° |
| C5 | C4 | C3 | H7 | 70.3° | 50.2° |
| C5 | C4 | C3 | H6 | 48.9° | 69.3° |
| N3 | C5 | C4 | C6 | 104.4° | 60.1° |
| C5 | N3 | H9 | H8 | 180.0° | 179.9° |
| N3 | C5 | C4 | H | 11.9° | 60.3° |
| O | C5 | C4 | C6 | 78.5° | 120.0° |
| O | C5 | N3 | H9 | 0.0° | 180.0° |
| O | C5 | N3 | H8 | 180.0° | 0.1° |
| O | C5 | C4 | H | 165.2° | 119.6° |
| C4 | C6 | C7 | H11 | 120.1° | 119.7° |
| C4 | C6 | C7 | H10 | 120.1° | 119.7° |
| C4 | C6 | C7 | C8 | 45.6° | 48.9° |
| C4 | C6 | H11 | H10 | 119.7° | 120.5° |
| C4 | C6 | C7 | H13 | 75.3° | 71.2° |
| C4 | C6 | C7 | H12 | 166.4° | 169.0° |
| C6 | C4 | C3 | H7 | 163.1° | 69.6° |
| C6 | C4 | C3 | H6 | 77.7° | 170.9° |
| C6 | C7 | C8 | H13 | 120.8° | 120.2° |
| C6 | C7 | C8 | H12 | 120.9° | 120.1° |
| C6 | C7 | C8 | N2 | 19.9° | 17.6° |
| C6 | C7 | C8 | O1 | 158.2° | 162.4° |
| C7 | C6 | C4 | H | 59.1° | 52.2° |
| C7 | C6 | H11 | H10 | 119.6° | 120.6° |
| C6 | C7 | H13 | H12 | 117.3° | 119.8° |
| C7 | C8 | N2 | O1 | 178.1° | 180.0° |
| C8 | C7 | C6 | H11 | 165.7° | 168.6° |
| C8 | C7 | C6 | H10 | 74.5° | 70.8° |
| C8 | C7 | H13 | H12 | 117.4° | 119.7° |
| N2 | C8 | C7 | H13 | 100.9° | 102.6° |
| N2 | C8 | C7 | H12 | 140.8° | 137.7° |
| C8 | N2 | C3 | H7 | 137.8° | 101.2° |
| C8 | N2 | C3 | H6 | 103.0° | 139.3° |
| C8 | N2 | C2 | H5 | 148.4° | 30.0° |
| C8 | N2 | C2 | H4 | 30.0° | 150.0° |
| O1 | C8 | C7 | H13 | 80.9° | 77.4° |
| O1 | C8 | C7 | H12 | 37.3° | 42.3° |
| C1 | C9 | C10 | C14 | 176.0° | 180.0° |
| C1 | C9 | C10 | C11 | 176.0° | 180.0° |
| C1 | C9 | C14 | C13 | 178.2° | 180.0° |
| C1 | C9 | C14 | N | 0.7° | 0.0° |
| C1 | C9 | C10 | H14 | 4.0° | 0.0° |
| C9 | C1 | C2 | H5 | 66.3° | 150.0° |
| C9 | C1 | C2 | H4 | 52.1° | 30.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C9 | C14 | C13 | 1.0° | 0.0° |
| C10 | C9 | C14 | N | 176.4° | 180.0° |
| C9 | C10 | C11 | H15 | 179.3° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H16 | 179.6° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C10 | H14 | 179.3° | 180.0° |
| C11 | C12 | C13 | H17 | 179.4° | 180.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 1.3° | 0.0° |
| C12 | C13 | C14 | N | 175.4° | 180.0° |
| C13 | C12 | C11 | H15 | 179.5° | 180.0° |
| C13 | C14 | C9 | N | 177.4° | 180.0° |
| C14 | C13 | C12 | H16 | 179.4° | 180.0° |
| C14 | C9 | C10 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H17 | 178.7° | 180.0° |
| N | C14 | C13 | H17 | 4.6° | 0.0° |
| C14 | N | C | H2 | 172.3° | 90.0° |
| C14 | N | C | H1 | 52.3° | 30.1° |
| C14 | N | C | H3 | 67.7° | 150.1° |
| H | C4 | C6 | H11 | 61.0° | 67.5° |
| H | C4 | C6 | H10 | 179.2° | 172.0° |
| H | C4 | C3 | H7 | 46.8° | 170.6° |
| H | C4 | C3 | H6 | 166.0° | 51.1° |
| H11 | C6 | C7 | H13 | 44.8° | 48.5° |
| H11 | C6 | C7 | H12 | 73.5° | 71.3° |
| H10 | C6 | C7 | H13 | 164.6° | 169.0° |
| H10 | C6 | C7 | H12 | 46.3° | 49.3° |
| H14 | C10 | C11 | H15 | 0.7° | 0.0° |
| H17 | C13 | C12 | H16 | 0.6° | 0.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H16 | C12 | C11 | H15 | 0.4° | 0.0° |
