A1BLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.39Å | 1.35Å | |
| N2 | C5 | sing | 1.46Å | 1.45Å | |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C10 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.36Å | |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| F2 | C17 | sing | 1.40Å | 1.32Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| F1 | C17 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C17 | F3 | sing | 1.40Å | 1.32Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 117.9° | 118.0° |
| C8 | C9 | C10 | 118.6° | 118.0° |
| C9 | C8 | H7 | 121.1° | 121.0° |
| C8 | C9 | H19 | 120.7° | 121.0° |
| C8 | C7 | N2 | 121.7° | 120.0° |
| C8 | C7 | N4 | 121.9° | 119.9° |
| C7 | C8 | H7 | 121.1° | 121.0° |
| C9 | C10 | C11 | 123.2° | 120.1° |
| C9 | C10 | N3 | 121.1° | 119.8° |
| C10 | C9 | H19 | 120.7° | 121.0° |
| C7 | N2 | C5 | 121.5° | 120.0° |
| N2 | C7 | N4 | 116.4° | 120.1° |
| C7 | N2 | H16 | 106.4° | 120.0° |
| N2 | C5 | C4 | 111.2° | 109.5° |
| N2 | C5 | C6 | 109.9° | 109.5° |
| N2 | C5 | H4 | 109.2° | 109.5° |
| C5 | N2 | H16 | 106.4° | 120.0° |
| C7 | N4 | N3 | 120.0° | 122.2° |
| C11 | C10 | N3 | 115.7° | 120.1° |
| C10 | C11 | C16 | 121.4° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C10 | N3 | N4 | 120.4° | 122.1° |
| O1 | C16 | C11 | 121.0° | 120.2° |
| O1 | C16 | C15 | 118.3° | 120.1° |
| C16 | O1 | H13 | 109.5° | 114.0° |
| C16 | C11 | C12 | 118.2° | 119.7° |
| C11 | C16 | C15 | 120.7° | 119.7° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H20 | 119.6° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C16 | C15 | H9 | 119.8° | 119.9° |
| C5 | C4 | C3 | 110.1° | 109.2° |
| C4 | C5 | C6 | 109.9° | 109.3° |
| C5 | C4 | H2 | 109.3° | 109.5° |
| C5 | C4 | H3 | 109.3° | 109.5° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C4 | C3 | C2 | 109.6° | 109.3° |
| C3 | C4 | H2 | 109.3° | 109.5° |
| C3 | C4 | H3 | 109.3° | 109.5° |
| C4 | C3 | H17 | 109.4° | 109.5° |
| C4 | C3 | H18 | 109.4° | 109.5° |
| C12 | C13 | C14 | 120.6° | 120.2° |
| C12 | C13 | H8 | 119.7° | 119.8° |
| C13 | C12 | H20 | 119.6° | 120.0° |
| F2 | C17 | F1 | 106.0° | 109.5° |
| F2 | C17 | C14 | 112.4° | 109.5° |
| F2 | C17 | F3 | 106.0° | 109.5° |
| C15 | C14 | C13 | 119.4° | 120.4° |
| C15 | C14 | C17 | 119.8° | 119.8° |
| C14 | C15 | H9 | 119.8° | 120.0° |
| F1 | C17 | C14 | 112.8° | 109.5° |
| F1 | C17 | F3 | 106.0° | 109.4° |
| C13 | C14 | C17 | 120.8° | 119.9° |
| C14 | C13 | H8 | 119.7° | 119.9° |
| C14 | C17 | F3 | 113.0° | 109.5° |
| C5 | C6 | N1 | 110.7° | 109.5° |
| C6 | C5 | H4 | 108.2° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.5° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C3 | C2 | N1 | 111.0° | 109.5° |
| C3 | C2 | H14 | 109.1° | 109.4° |
| C3 | C2 | H15 | 109.1° | 109.4° |
| C2 | C3 | H17 | 109.4° | 109.5° |
| C2 | C3 | H18 | 109.4° | 109.5° |
| C6 | N1 | C2 | 108.9° | 111.2° |
| C6 | N1 | C1 | 110.3° | 111.0° |
| N1 | C6 | H5 | 109.2° | 109.4° |
| N1 | C6 | H6 | 109.2° | 109.5° |
| C2 | N1 | C1 | 110.4° | 111.0° |
| N1 | C2 | H14 | 109.1° | 109.5° |
| N1 | C2 | H15 | 109.1° | 109.5° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.4° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H19 | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 179.8° | 180.0° |
| C9 | C8 | C7 | N4 | 0.9° | 0.0° |
| C8 | C9 | C10 | C11 | 178.8° | 180.0° |
| C8 | C9 | C10 | N3 | 1.7° | 0.1° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C8 | C7 | N2 | N4 | 179.0° | 180.0° |
| C8 | C7 | N2 | C5 | 167.2° | 0.0° |
| C8 | C7 | N4 | N3 | 0.4° | 0.0° |
| C8 | C7 | N2 | H16 | 45.5° | 180.0° |
| C7 | C8 | C9 | H19 | 178.5° | 180.0° |
| C9 | C10 | C11 | N3 | 177.2° | 180.0° |
| C9 | C10 | C11 | C16 | 48.7° | 180.0° |
| C9 | C10 | C11 | C12 | 134.7° | 0.8° |
| C9 | C10 | N3 | N4 | 1.3° | 0.1° |
| C10 | C9 | C8 | H7 | 178.5° | 180.0° |
| C7 | N2 | C5 | H16 | 121.7° | 180.0° |
| C7 | N2 | C5 | C4 | 167.5° | 155.0° |
| N2 | C7 | N4 | N3 | 179.4° | 180.0° |
| C7 | N2 | C5 | C6 | 70.6° | 85.1° |
| C7 | N2 | C5 | H4 | 48.0° | 34.9° |
| N2 | C7 | C8 | H7 | 0.2° | 0.0° |
| C5 | N2 | C7 | N4 | 13.9° | 180.0° |
| N2 | C5 | C4 | C6 | 121.9° | 120.0° |
| N2 | C5 | C4 | H4 | 120.1° | 120.1° |
| N2 | C5 | C4 | C3 | 175.6° | 177.6° |
| N2 | C5 | C6 | H4 | 119.2° | 120.1° |
| N2 | C5 | C6 | N1 | 179.4° | 179.1° |
| N2 | C5 | C4 | H2 | 55.5° | 57.7° |
| N2 | C5 | C4 | H3 | 64.3° | 62.5° |
| N2 | C5 | C6 | H5 | 59.2° | 59.2° |
| N2 | C5 | C6 | H6 | 60.4° | 60.9° |
| C7 | N4 | N3 | C10 | 0.6° | 0.1° |
| N4 | C7 | C8 | H7 | 179.1° | 180.0° |
| N4 | C7 | N2 | H16 | 135.5° | 0.0° |
| C10 | C11 | C16 | O1 | 2.1° | 0.0° |
| C10 | C11 | C16 | C12 | 176.6° | 179.3° |
| C10 | C11 | C16 | C15 | 178.5° | 180.0° |
| C10 | C11 | C12 | C13 | 179.0° | 179.7° |
| C11 | C10 | N3 | N4 | 178.5° | 180.0° |
| C11 | C10 | C9 | H19 | 1.3° | 0.0° |
| C10 | C11 | C12 | H20 | 1.0° | 0.2° |
| N3 | C10 | C11 | C16 | 128.4° | 0.0° |
| N3 | C10 | C11 | C12 | 48.1° | 179.3° |
| N3 | C10 | C9 | H19 | 178.3° | 180.0° |
| O1 | C16 | C11 | C15 | 179.5° | 179.9° |
| O1 | C16 | C11 | C12 | 178.7° | 179.2° |
| O1 | C16 | C15 | C14 | 179.8° | 179.5° |
| O1 | C16 | C15 | H9 | 0.2° | 0.6° |
| C16 | C11 | C12 | C13 | 2.4° | 0.4° |
| C11 | C16 | C15 | C14 | 0.7° | 0.5° |
| C11 | C16 | C15 | H9 | 179.3° | 179.4° |
| C11 | C16 | O1 | H13 | 180.0° | 90.0° |
| C16 | C11 | C12 | H20 | 177.7° | 179.5° |
| C12 | C11 | C16 | C15 | 1.8° | 0.7° |
| C11 | C12 | C13 | H20 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.8° | 0.1° |
| C11 | C12 | C13 | H8 | 178.2° | 179.7° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | C17 | 179.5° | 180.0° |
| C15 | C16 | O1 | H13 | 0.5° | 90.1° |
| C5 | C4 | C3 | H2 | 120.1° | 119.9° |
| C5 | C4 | C3 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | H4 | 118.1° | 119.9° |
| C5 | C4 | C3 | C2 | 54.5° | 57.6° |
| C4 | C5 | C6 | N1 | 58.0° | 59.1° |
| C5 | C4 | H2 | H3 | 119.7° | 120.1° |
| C4 | C5 | C6 | H5 | 178.2° | 60.8° |
| C4 | C5 | C6 | H6 | 62.2° | 179.1° |
| C4 | C5 | N2 | H16 | 70.8° | 25.0° |
| C5 | C4 | C3 | H17 | 174.6° | 177.6° |
| C5 | C4 | C3 | H18 | 65.5° | 62.3° |
| C3 | C4 | C5 | C6 | 53.7° | 57.6° |
| C4 | C3 | C2 | H17 | 120.0° | 119.9° |
| C4 | C3 | C2 | H18 | 120.0° | 119.9° |
| C4 | C3 | C2 | N1 | 59.5° | 59.2° |
| C3 | C4 | H2 | H3 | 119.7° | 120.2° |
| C3 | C4 | C5 | H4 | 64.3° | 62.3° |
| C4 | C3 | C2 | H14 | 60.7° | 179.2° |
| C4 | C3 | C2 | H15 | 179.8° | 60.8° |
| C4 | C3 | H17 | H18 | 119.9° | 120.1° |
| C12 | C13 | C14 | C15 | 0.6° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 179.6° |
| C12 | C13 | C14 | C17 | 180.0° | 179.7° |
| F2 | C17 | C14 | C15 | 29.6° | 60.0° |
| F2 | C17 | F1 | C14 | 123.4° | 120.0° |
| F2 | C17 | F1 | F3 | 112.4° | 120.0° |
| F2 | C17 | C14 | C13 | 149.8° | 120.0° |
| F2 | C17 | C14 | F3 | 120.0° | 120.0° |
| C15 | C14 | C17 | F1 | 149.3° | 60.0° |
| C15 | C14 | C13 | C17 | 179.4° | 180.0° |
| C15 | C14 | C17 | F3 | 90.4° | 180.0° |
| C15 | C14 | C13 | H8 | 179.4° | 180.0° |
| F1 | C17 | C14 | C13 | 30.0° | 119.9° |
| F1 | C17 | C14 | F3 | 120.3° | 119.9° |
| C13 | C14 | C17 | F3 | 90.3° | 0.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | C13 | C12 | H20 | 178.2° | 180.0° |
| C17 | C14 | C13 | H8 | 0.0° | 0.0° |
| C17 | C14 | C15 | H9 | 0.5° | 0.1° |
| C5 | C6 | N1 | H5 | 120.2° | 120.0° |
| C5 | C6 | N1 | H6 | 120.2° | 120.0° |
| C5 | C6 | N1 | C2 | 61.8° | 61.7° |
| C5 | C6 | N1 | C1 | 176.9° | 174.2° |
| C6 | C5 | C4 | H2 | 66.4° | 62.3° |
| C6 | C5 | C4 | H3 | 173.8° | 177.6° |
| C5 | C6 | H5 | H6 | 119.4° | 120.0° |
| C6 | C5 | N2 | H16 | 51.1° | 94.9° |
| C3 | C2 | N1 | C6 | 63.1° | 61.8° |
| C3 | C2 | N1 | H14 | 120.2° | 120.0° |
| C3 | C2 | N1 | H15 | 120.2° | 120.0° |
| C3 | C2 | N1 | C1 | 175.7° | 174.1° |
| C2 | C3 | C4 | H2 | 65.6° | 62.2° |
| C2 | C3 | C4 | H3 | 174.6° | 177.6° |
| C3 | C2 | H14 | H15 | 119.3° | 119.9° |
| C2 | C3 | H17 | H18 | 119.9° | 120.2° |
| C6 | N1 | C2 | C1 | 121.2° | 124.1° |
| N1 | C6 | C5 | H4 | 60.2° | 60.8° |
| N1 | C6 | H5 | H6 | 119.4° | 120.0° |
| C6 | N1 | C1 | H10 | 180.0° | 60.0° |
| C6 | N1 | C1 | H11 | 60.0° | 180.0° |
| C6 | N1 | C1 | H12 | 60.0° | 60.0° |
| C6 | N1 | C2 | H14 | 57.1° | 178.3° |
| C6 | N1 | C2 | H15 | 176.7° | 58.2° |
| C2 | N1 | C6 | H5 | 178.0° | 58.2° |
| C2 | N1 | C6 | H6 | 58.4° | 178.3° |
| C2 | N1 | C1 | H10 | 59.6° | 64.2° |
| C2 | N1 | C1 | H11 | 179.6° | 55.7° |
| C2 | N1 | C1 | H12 | 60.3° | 175.8° |
| N1 | C2 | H14 | H15 | 119.3° | 120.0° |
| N1 | C2 | C3 | H17 | 179.6° | 179.1° |
| N1 | C2 | C3 | H18 | 60.5° | 60.7° |
| C1 | N1 | C6 | H5 | 56.7° | 65.9° |
| C1 | N1 | C6 | H6 | 62.9° | 54.2° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | N1 | C2 | H14 | 64.1° | 54.2° |
| C1 | N1 | C2 | H15 | 55.5° | 65.9° |
| H2 | C4 | C5 | H4 | 175.6° | 177.8° |
| H2 | C4 | C3 | H17 | 54.5° | 57.7° |
| H2 | C4 | C3 | H18 | 174.4° | 177.8° |
| H3 | C4 | C5 | H4 | 55.8° | 57.6° |
| H3 | C4 | C3 | H17 | 65.3° | 62.5° |
| H3 | C4 | C3 | H18 | 54.6° | 57.7° |
| H4 | C5 | C6 | H5 | 60.1° | 179.3° |
| H4 | C5 | C6 | H6 | 179.7° | 59.3° |
| H4 | C5 | N2 | H16 | 169.6° | 145.1° |
| H7 | C8 | C9 | H19 | 1.5° | 0.1° |
| H8 | C13 | C12 | H20 | 1.8° | 0.3° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C2 | C3 | H17 | 59.3° | 60.9° |
| H14 | C2 | C3 | H18 | 179.3° | 59.3° |
| H15 | C2 | C3 | H17 | 60.2° | 59.1° |
| H15 | C2 | C3 | H18 | 59.7° | 179.3° |
