A1BTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C6 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.45Å | |
| N2 | C9 | sing | 1.40Å | 1.38Å | |
| C9 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| C14 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C15 | sing | 1.35Å | 1.34Å | |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O | doub | 1.21Å | 1.23Å | |
| N5 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.7° | 119.8° |
| C | C1 | C8 | 121.7° | 119.7° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C2 | C3 | 122.5° | 120.7° |
| C2 | C1 | C8 | 118.6° | 120.5° |
| C1 | C2 | H4 | 118.8° | 119.7° |
| C2 | C3 | C4 | 117.9° | 120.0° |
| C2 | C3 | H5 | 121.0° | 120.0° |
| C3 | C2 | H4 | 118.7° | 119.7° |
| C3 | C4 | C5 | 122.4° | 119.8° |
| C3 | C4 | N1 | 131.1° | 133.7° |
| C4 | C3 | H5 | 121.1° | 120.0° |
| C4 | C5 | C6 | 104.4° | 107.0° |
| C5 | C4 | N1 | 106.4° | 106.5° |
| C4 | C5 | C8 | 118.0° | 119.5° |
| C5 | C6 | N | 111.2° | 108.7° |
| C6 | C5 | C8 | 137.5° | 133.5° |
| C5 | C6 | H6 | 124.4° | 125.7° |
| C6 | N | N1 | 106.3° | 109.7° |
| N | C6 | H6 | 124.4° | 125.6° |
| N | N1 | C4 | 111.6° | 108.1° |
| N | N1 | C7 | 120.4° | 126.0° |
| C4 | N1 | C7 | 127.9° | 125.9° |
| N1 | C7 | H9 | 109.5° | 109.5° |
| N1 | C7 | H8 | 109.5° | 109.5° |
| N1 | C7 | H7 | 109.4° | 109.5° |
| C5 | C8 | C1 | 120.6° | 119.5° |
| C5 | C8 | N2 | 119.6° | 120.2° |
| C1 | C8 | N2 | 119.6° | 120.2° |
| C8 | N2 | C9 | 125.7° | 120.0° |
| C8 | N2 | H10 | 117.1° | 120.0° |
| N2 | C9 | C10 | 125.1° | 126.0° |
| N2 | C9 | N5 | 122.6° | 126.0° |
| C9 | N2 | H10 | 117.2° | 120.0° |
| C9 | C10 | C11 | 103.9° | 107.9° |
| C10 | C9 | N5 | 112.3° | 108.0° |
| C9 | C10 | H11 | 128.1° | 126.1° |
| C10 | C11 | N3 | 107.6° | 107.8° |
| C11 | C10 | H11 | 128.0° | 126.0° |
| C10 | C11 | H12 | 126.2° | 126.1° |
| C11 | N3 | C12 | 127.8° | 126.0° |
| C11 | N3 | N5 | 112.3° | 108.0° |
| N3 | C11 | H12 | 126.2° | 126.1° |
| N3 | C12 | C13 | 114.9° | 110.4° |
| N3 | C12 | C15 | 108.7° | 110.5° |
| C12 | N3 | N5 | 119.8° | 126.0° |
| N3 | C12 | H | 110.3° | 110.5° |
| C12 | C13 | C14 | 103.8° | 101.7° |
| C13 | C12 | C15 | 103.9° | 104.2° |
| C12 | C13 | H13 | 110.9° | 111.0° |
| C12 | C13 | H14 | 110.9° | 111.0° |
| C13 | C12 | H | 109.3° | 110.5° |
| C13 | C14 | N4 | 103.3° | 105.5° |
| C14 | C13 | H13 | 110.9° | 111.0° |
| C14 | C13 | H14 | 110.9° | 110.9° |
| C13 | C14 | H15 | 111.0° | 110.3° |
| C13 | C14 | H16 | 111.0° | 110.2° |
| C14 | N4 | C15 | 114.6° | 111.3° |
| C14 | N4 | H17 | 122.7° | 124.4° |
| N4 | C14 | H15 | 111.0° | 110.3° |
| N4 | C14 | H16 | 111.0° | 110.3° |
| N4 | C15 | C12 | 107.6° | 110.1° |
| N4 | C15 | O | 126.0° | 124.9° |
| C15 | N4 | H17 | 122.7° | 124.3° |
| C12 | C15 | O | 126.4° | 125.0° |
| C15 | C12 | H | 109.5° | 110.6° |
| N3 | N5 | C9 | 103.9° | 108.2° |
| H9 | C7 | H8 | 109.4° | 109.5° |
| H9 | C7 | H7 | 109.5° | 109.4° |
| H8 | C7 | H7 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 110.8° |
| H15 | C14 | H16 | 109.5° | 110.3° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 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 | C2 | C8 | 178.4° | 180.0° |
| C | C1 | C2 | C3 | 176.2° | 180.0° |
| C | C1 | C8 | C5 | 175.4° | 180.0° |
| C | C1 | C8 | N2 | 8.4° | 0.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 3.8° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C8 | C5 | 3.0° | 0.0° |
| C2 | C1 | C8 | N2 | 173.3° | 180.0° |
| C2 | C1 | C | H2 | 90.8° | 95.2° |
| C2 | C1 | C | H3 | 149.2° | 144.8° |
| C2 | C1 | C | H1 | 29.2° | 24.8° |
| C1 | C2 | C3 | H5 | 179.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N1 | 177.2° | 179.9° |
| C3 | C2 | C1 | C8 | 2.2° | 0.0° |
| C3 | C4 | C5 | N1 | 177.4° | 180.0° |
| C3 | C4 | C5 | C6 | 176.6° | 180.0° |
| C3 | C4 | N1 | N | 176.0° | 180.0° |
| C3 | C4 | N1 | C7 | 6.9° | 0.2° |
| C3 | C4 | C5 | C8 | 1.2° | 0.0° |
| C4 | C3 | C2 | H4 | 179.1° | 180.0° |
| C4 | C5 | C6 | C8 | 177.1° | 180.0° |
| C4 | C5 | C6 | N | 0.3° | 0.0° |
| C5 | C4 | N1 | N | 1.1° | 0.0° |
| C5 | C4 | N1 | C7 | 176.0° | 179.7° |
| C4 | C5 | C8 | C1 | 2.5° | 0.1° |
| C4 | C5 | C8 | N2 | 173.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | C3 | H5 | 179.5° | 180.0° |
| C5 | C6 | N | H6 | 180.0° | 179.9° |
| C5 | C6 | N | N1 | 0.3° | 0.0° |
| C6 | C5 | C4 | N1 | 0.8° | 0.0° |
| C6 | C5 | C8 | C1 | 174.4° | 180.0° |
| C6 | C5 | C8 | N2 | 9.4° | 0.1° |
| C6 | N | N1 | C4 | 0.9° | 0.0° |
| C6 | N | N1 | C7 | 176.4° | 179.7° |
| N | C6 | C5 | C8 | 177.4° | 180.0° |
| N | N1 | C4 | C7 | 177.1° | 179.7° |
| N1 | N | C6 | H6 | 179.7° | 179.9° |
| N | N1 | C7 | H9 | 0.0° | 90.0° |
| N | N1 | C7 | H8 | 120.0° | 150.0° |
| N | N1 | C7 | H7 | 120.0° | 30.0° |
| N1 | C4 | C5 | C8 | 178.6° | 180.0° |
| C4 | N1 | C7 | H9 | 176.8° | 90.3° |
| C4 | N1 | C7 | H8 | 56.9° | 29.7° |
| C4 | N1 | C7 | H7 | 63.2° | 149.7° |
| N1 | C4 | C3 | H5 | 2.8° | 0.0° |
| N1 | C7 | H9 | H8 | 120.0° | 120.0° |
| N1 | C7 | H9 | H7 | 120.0° | 120.0° |
| N1 | C7 | H8 | H7 | 120.0° | 120.0° |
| C5 | C8 | C1 | N2 | 176.3° | 179.9° |
| C5 | C8 | N2 | C9 | 38.7° | 58.2° |
| C8 | C5 | C6 | H6 | 2.6° | 0.1° |
| C5 | C8 | N2 | H10 | 141.3° | 121.8° |
| C1 | C8 | N2 | C9 | 145.0° | 121.8° |
| C1 | C8 | N2 | H10 | 35.0° | 58.2° |
| C8 | C1 | C | H2 | 90.9° | 84.8° |
| C8 | C1 | C | H3 | 29.1° | 35.3° |
| C8 | C1 | C | H1 | 149.1° | 155.2° |
| C8 | C1 | C2 | H4 | 177.8° | 180.0° |
| C8 | N2 | C9 | H10 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 145.4° | 7.5° |
| C8 | N2 | C9 | N5 | 34.9° | 172.4° |
| N2 | C9 | C10 | N5 | 179.8° | 179.9° |
| N2 | C9 | C10 | C11 | 179.3° | 180.0° |
| N2 | C9 | N5 | N3 | 179.4° | 179.8° |
| N2 | C9 | C10 | H11 | 0.7° | 0.2° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | N3 | 0.3° | 0.1° |
| C10 | C9 | N5 | N3 | 0.3° | 0.1° |
| C9 | C10 | C11 | H12 | 179.7° | 179.8° |
| C10 | C9 | N2 | H10 | 34.6° | 172.5° |
| C10 | C11 | N3 | H12 | 180.0° | 180.0° |
| C10 | C11 | N3 | C12 | 177.2° | 180.0° |
| C10 | C11 | N3 | N5 | 0.2° | 0.2° |
| C11 | C10 | C9 | N5 | 0.4° | 0.0° |
| C11 | N3 | C12 | N5 | 176.8° | 179.8° |
| C11 | N3 | C12 | C13 | 127.1° | 85.0° |
| C11 | N3 | C12 | C15 | 117.0° | 29.7° |
| C11 | N3 | N5 | C9 | 0.1° | 0.2° |
| N3 | C11 | C10 | H11 | 179.7° | 180.0° |
| C11 | N3 | C12 | H | 3.0° | 152.4° |
| N3 | C12 | C13 | C15 | 118.6° | 118.6° |
| N3 | C12 | C13 | H | 124.6° | 122.5° |
| N3 | C12 | C13 | C14 | 144.5° | 143.5° |
| N3 | C12 | C15 | N4 | 145.2° | 134.9° |
| N3 | C12 | C15 | H | 120.5° | 122.6° |
| N3 | C12 | C15 | O | 35.6° | 45.1° |
| C12 | N3 | N5 | C9 | 177.2° | 180.0° |
| N3 | C12 | C13 | H13 | 96.4° | 25.3° |
| N3 | C12 | C13 | H14 | 25.5° | 98.4° |
| C12 | N3 | C11 | H12 | 2.9° | 0.0° |
| C12 | C13 | C14 | H13 | 119.1° | 118.2° |
| C12 | C13 | C14 | H14 | 119.1° | 118.1° |
| C12 | C13 | C14 | N4 | 20.7° | 25.5° |
| C13 | C12 | C15 | N4 | 22.4° | 16.3° |
| C13 | C12 | C15 | H | 116.7° | 118.8° |
| C13 | C12 | C15 | O | 158.3° | 163.7° |
| C13 | C12 | N3 | N5 | 56.1° | 94.8° |
| C12 | C13 | H13 | H14 | 122.6° | 123.8° |
| C12 | C13 | C14 | H15 | 98.3° | 93.6° |
| C12 | C13 | C14 | H16 | 139.7° | 144.5° |
| C13 | C14 | N4 | H15 | 119.0° | 119.1° |
| C13 | C14 | N4 | H16 | 119.0° | 118.9° |
| C13 | C14 | N4 | C15 | 7.5° | 17.1° |
| C14 | C13 | C12 | C15 | 26.0° | 24.8° |
| C14 | C13 | H13 | H14 | 122.7° | 123.8° |
| C13 | C14 | N4 | H17 | 172.5° | 163.0° |
| C13 | C14 | H15 | H16 | 122.9° | 121.9° |
| C14 | C13 | C12 | H | 90.9° | 94.0° |
| C14 | N4 | C15 | H17 | 180.0° | 180.0° |
| C14 | N4 | C15 | C12 | 9.4° | 0.4° |
| C14 | N4 | C15 | O | 171.3° | 179.6° |
| N4 | C14 | C13 | H13 | 139.8° | 92.7° |
| N4 | C14 | C13 | H14 | 98.4° | 143.6° |
| N4 | C14 | H15 | H16 | 122.8° | 122.0° |
| N4 | C15 | C12 | O | 179.3° | 180.0° |
| C15 | N4 | C14 | H15 | 111.5° | 102.0° |
| C15 | N4 | C14 | H16 | 126.5° | 136.0° |
| N4 | C15 | C12 | H | 94.3° | 102.5° |
| C15 | C12 | N3 | N5 | 59.7° | 150.5° |
| C15 | C12 | C13 | H13 | 145.1° | 93.3° |
| C15 | C12 | C13 | H14 | 93.1° | 142.9° |
| C12 | C15 | N4 | H17 | 170.5° | 179.6° |
| O | C15 | N4 | H17 | 8.7° | 0.4° |
| O | C15 | C12 | H | 85.0° | 77.5° |
| N5 | N3 | C12 | H | 179.8° | 27.8° |
| N5 | N3 | C11 | H12 | 179.9° | 179.8° |
| N5 | C9 | C10 | H11 | 179.6° | 179.8° |
| N5 | C9 | N2 | H10 | 145.1° | 7.6° |
| H9 | C7 | H8 | H7 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 0.3° | 0.0° |
| H13 | C13 | C14 | H15 | 20.8° | 148.2° |
| H13 | C13 | C14 | H16 | 101.2° | 26.3° |
| H13 | C13 | C12 | H | 28.2° | 147.9° |
| H14 | C13 | C14 | H15 | 142.6° | 24.5° |
| H14 | C13 | C14 | H16 | 20.6° | 97.4° |
| H14 | C13 | C12 | H | 150.0° | 24.1° |
| H17 | N4 | C14 | H15 | 68.5° | 78.0° |
| H17 | N4 | C14 | H16 | 53.5° | 44.0° |
| H2 | C | H3 | H1 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 1.0° | 0.0° |
