A1BKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C8 | sing | 1.53Å | 1.61Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.46Å | 1.48Å | |
| N2 | C9 | sing | 1.38Å | 1.39Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C10 | sing | 1.32Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.30Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.41Å | Aromatic |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 115.3° | 109.5° |
| C4 | C5 | C6 | 109.1° | 109.4° |
| C5 | C4 | H8 | 108.0° | 109.5° |
| C5 | C4 | H7 | 108.0° | 109.4° |
| C4 | C5 | H10 | 109.6° | 109.5° |
| C4 | C5 | H9 | 109.6° | 109.5° |
| C4 | C3 | C2 | 109.3° | 109.4° |
| C4 | C3 | C8 | 115.0° | 109.5° |
| C4 | C3 | H1 | 106.4° | 109.5° |
| C3 | C4 | H8 | 108.0° | 109.5° |
| C3 | C4 | H7 | 108.0° | 109.5° |
| C1 | N1 | C2 | 123.4° | 120.0° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C1 | N1 | H6 | 118.3° | 120.0° |
| N1 | C2 | C3 | 119.8° | 120.0° |
| N1 | C2 | O1 | 118.0° | 120.0° |
| C2 | N1 | H6 | 118.3° | 120.0° |
| C5 | C6 | C7 | 110.1° | 109.5° |
| C5 | C6 | H12 | 109.3° | 109.5° |
| C5 | C6 | H11 | 109.3° | 109.4° |
| C6 | C5 | H10 | 109.6° | 109.5° |
| C6 | C5 | H9 | 109.6° | 109.4° |
| C2 | C3 | C8 | 113.1° | 109.5° |
| C3 | C2 | O1 | 122.2° | 120.0° |
| C2 | C3 | H1 | 106.6° | 109.5° |
| C3 | C8 | C7 | 111.2° | 109.5° |
| C3 | C8 | N2 | 109.1° | 109.5° |
| C8 | C3 | H1 | 105.9° | 109.5° |
| C3 | C8 | H2 | 108.3° | 109.5° |
| C6 | C7 | C8 | 114.8° | 109.4° |
| C7 | C6 | H12 | 109.3° | 109.5° |
| C7 | C6 | H11 | 109.3° | 109.5° |
| C6 | C7 | H14 | 108.1° | 109.5° |
| C6 | C7 | H13 | 108.1° | 109.5° |
| C7 | C8 | N2 | 109.1° | 109.5° |
| C8 | C7 | H14 | 108.1° | 109.5° |
| C8 | C7 | H13 | 108.1° | 109.5° |
| C7 | C8 | H2 | 109.2° | 109.5° |
| C8 | N2 | C9 | 132.7° | 120.0° |
| C8 | N2 | H15 | 103.4° | 120.0° |
| N2 | C8 | H2 | 109.9° | 109.4° |
| N2 | C9 | N3 | 120.1° | 120.8° |
| N2 | C9 | C12 | 119.1° | 120.8° |
| C9 | N2 | H15 | 103.4° | 120.0° |
| C15 | C14 | C13 | 121.5° | 119.9° |
| C14 | C15 | C16 | 121.5° | 120.2° |
| C15 | C14 | H17 | 119.2° | 120.1° |
| C14 | C15 | H18 | 119.2° | 119.9° |
| C14 | C13 | C12 | 138.2° | 133.7° |
| C14 | C13 | C18 | 114.1° | 120.0° |
| C13 | C14 | H17 | 119.2° | 120.0° |
| C15 | C16 | F1 | 119.3° | 119.8° |
| C15 | C16 | C17 | 120.8° | 120.5° |
| C16 | C15 | H18 | 119.2° | 119.9° |
| N3 | C9 | C12 | 120.8° | 118.4° |
| C9 | N3 | C10 | 117.4° | 120.9° |
| C9 | C12 | C13 | 140.7° | 134.6° |
| C9 | C12 | C11 | 113.7° | 118.8° |
| C12 | C13 | C18 | 107.7° | 106.3° |
| C13 | C12 | C11 | 105.6° | 106.6° |
| C13 | C18 | C17 | 127.5° | 119.3° |
| C13 | C18 | N5 | 109.7° | 108.3° |
| N3 | C10 | N4 | 127.7° | 122.6° |
| N3 | C10 | H16 | 116.1° | 118.7° |
| C12 | C11 | N4 | 128.6° | 118.4° |
| C12 | C11 | N5 | 111.7° | 108.4° |
| F1 | C16 | C17 | 119.9° | 119.8° |
| C16 | C17 | C18 | 114.5° | 120.1° |
| C16 | C17 | H19 | 122.7° | 120.0° |
| C17 | C18 | N5 | 122.8° | 132.4° |
| C18 | C17 | H19 | 122.8° | 119.9° |
| C18 | N5 | C11 | 105.3° | 110.4° |
| C18 | N5 | H20 | 127.3° | 124.8° |
| C10 | N4 | C11 | 111.8° | 120.8° |
| N4 | C10 | H16 | 116.2° | 118.7° |
| N4 | C11 | N5 | 119.7° | 133.2° |
| C11 | N5 | H20 | 127.4° | 124.8° |
| H12 | C6 | H11 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H5 | C1 | H3 | 109.4° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.4° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H14 | C7 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H8 | 120.8° | 120.1° |
| C5 | C4 | C3 | H7 | 120.8° | 119.9° |
| C4 | C5 | C6 | H10 | 119.9° | 120.0° |
| C4 | C5 | C6 | H9 | 119.9° | 119.9° |
| C5 | C4 | C3 | C2 | 154.7° | 180.0° |
| C5 | C4 | C3 | C8 | 26.3° | 60.1° |
| C4 | C5 | C6 | C7 | 69.1° | 60.1° |
| C5 | C4 | C3 | H1 | 90.6° | 60.0° |
| C4 | C5 | C6 | H12 | 170.8° | 60.0° |
| C4 | C5 | C6 | H11 | 51.0° | 180.0° |
| C5 | C4 | H8 | H7 | 117.3° | 119.9° |
| C4 | C5 | H10 | H9 | 120.2° | 120.1° |
| C4 | C3 | C2 | N1 | 125.4° | 60.0° |
| C3 | C4 | C5 | C6 | 27.2° | 60.1° |
| C4 | C3 | C2 | C8 | 129.5° | 120.0° |
| C4 | C3 | C2 | H1 | 114.6° | 120.0° |
| C4 | C3 | C8 | H1 | 117.1° | 120.1° |
| C4 | C3 | C2 | O1 | 54.4° | 120.0° |
| C4 | C3 | C8 | C7 | 41.0° | 60.1° |
| C4 | C3 | C8 | N2 | 79.4° | 60.0° |
| C3 | C4 | H8 | H7 | 117.4° | 120.1° |
| C3 | C4 | C5 | H10 | 92.7° | 60.0° |
| C3 | C4 | C5 | H9 | 147.1° | 180.0° |
| C4 | C3 | C8 | H2 | 161.0° | 179.9° |
| C1 | N1 | C2 | H6 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 180.0° | 180.0° |
| C1 | N1 | C2 | O1 | 0.2° | 0.0° |
| N1 | C1 | H4 | H5 | 120.0° | 120.0° |
| N1 | C1 | H4 | H3 | 120.0° | 119.9° |
| N1 | C1 | H5 | H3 | 120.0° | 120.0° |
| N1 | C2 | C3 | O1 | 179.8° | 180.0° |
| N1 | C2 | C3 | C8 | 105.1° | 180.0° |
| N1 | C2 | C3 | H1 | 10.8° | 60.0° |
| C2 | N1 | C1 | H4 | 180.0° | 180.0° |
| C2 | N1 | C1 | H5 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C5 | C6 | C7 | H12 | 120.1° | 120.1° |
| C5 | C6 | C7 | H11 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 53.7° | 60.0° |
| C5 | C6 | H12 | H11 | 119.8° | 120.0° |
| C6 | C5 | C4 | H8 | 93.6° | 60.0° |
| C6 | C5 | C4 | H7 | 148.0° | 180.0° |
| C6 | C5 | H10 | H9 | 120.2° | 120.0° |
| C5 | C6 | C7 | H14 | 67.1° | 180.0° |
| C5 | C6 | C7 | H13 | 174.5° | 60.0° |
| C2 | C3 | C8 | H1 | 116.4° | 120.0° |
| C2 | C3 | C8 | C7 | 167.6° | 180.0° |
| C2 | C3 | C8 | N2 | 47.2° | 60.0° |
| C2 | C3 | C4 | H8 | 84.5° | 60.0° |
| C2 | C3 | C4 | H7 | 33.9° | 60.1° |
| C2 | C3 | C8 | H2 | 72.5° | 60.0° |
| C3 | C2 | N1 | H6 | 0.0° | 0.0° |
| C8 | C3 | C2 | O1 | 75.1° | 0.0° |
| C3 | C8 | C7 | C6 | 1.5° | 60.0° |
| C3 | C8 | C7 | N2 | 120.4° | 120.0° |
| C3 | C8 | C7 | H2 | 119.5° | 120.0° |
| C3 | C8 | N2 | H2 | 118.6° | 120.0° |
| C3 | C8 | N2 | C9 | 170.6° | 155.0° |
| C3 | C8 | N2 | H15 | 47.6° | 25.2° |
| C8 | C3 | C4 | H8 | 147.1° | 60.0° |
| C8 | C3 | C4 | H7 | 94.5° | 180.0° |
| C3 | C8 | C7 | H14 | 122.2° | 180.0° |
| C3 | C8 | C7 | H13 | 119.3° | 60.0° |
| O1 | C2 | C3 | H1 | 169.0° | 120.0° |
| O1 | C2 | N1 | H6 | 179.8° | 179.9° |
| C6 | C7 | C8 | H14 | 120.8° | 120.0° |
| C6 | C7 | C8 | H13 | 120.8° | 120.0° |
| C6 | C7 | C8 | N2 | 118.9° | 60.0° |
| C7 | C6 | H12 | H11 | 119.7° | 120.0° |
| C7 | C6 | C5 | H10 | 50.9° | 59.9° |
| C7 | C6 | C5 | H9 | 171.0° | 180.0° |
| C6 | C7 | H14 | H13 | 117.6° | 120.0° |
| C6 | C7 | C8 | H2 | 120.9° | 180.0° |
| C7 | C8 | N2 | H2 | 119.7° | 120.0° |
| C7 | C8 | N2 | C9 | 67.7° | 85.0° |
| C7 | C8 | N2 | H15 | 169.3° | 94.8° |
| C7 | C8 | C3 | H1 | 76.1° | 60.0° |
| C8 | C7 | C6 | H12 | 173.8° | 60.0° |
| C8 | C7 | C6 | H11 | 66.4° | 180.0° |
| C8 | C7 | H14 | H13 | 117.5° | 120.1° |
| C8 | N2 | C9 | H15 | 123.0° | 179.8° |
| C8 | N2 | C9 | N3 | 17.6° | 0.2° |
| C8 | N2 | C9 | C12 | 164.1° | 179.4° |
| N2 | C8 | C3 | H1 | 163.5° | 180.0° |
| N2 | C8 | C7 | H14 | 1.8° | 60.0° |
| N2 | C8 | C7 | H13 | 120.3° | 180.0° |
| N2 | C9 | N3 | C12 | 178.3° | 179.7° |
| N2 | C9 | C12 | C13 | 1.2° | 0.1° |
| N2 | C9 | N3 | C10 | 179.1° | 179.9° |
| N2 | C9 | C12 | C11 | 178.8° | 180.0° |
| C9 | N2 | C8 | H2 | 51.9° | 35.0° |
| C15 | C14 | C13 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.0° |
| C14 | C15 | C16 | F1 | 179.1° | 180.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C13 | C12 | C9 | 0.3° | 0.0° |
| C14 | C13 | C12 | C18 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 179.6° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C14 | C13 | C18 | N5 | 179.8° | 180.0° |
| C13 | C14 | C15 | H18 | 178.9° | 180.0° |
| C15 | C16 | F1 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | H17 | 179.0° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| N3 | C9 | C12 | C13 | 179.5° | 179.8° |
| N3 | C9 | C12 | C11 | 0.6° | 0.3° |
| C9 | N3 | C10 | N4 | 0.5° | 0.1° |
| N3 | C9 | N2 | H15 | 105.4° | 180.0° |
| C9 | N3 | C10 | H16 | 179.5° | 179.7° |
| C9 | C12 | C13 | C11 | 179.9° | 180.0° |
| C9 | C12 | C13 | C18 | 179.8° | 180.0° |
| C12 | C9 | N3 | C10 | 0.9° | 0.2° |
| C9 | C12 | C11 | N4 | 0.2° | 0.0° |
| C9 | C12 | C11 | N5 | 179.9° | 180.0° |
| C12 | C9 | N2 | H15 | 72.9° | 0.4° |
| C12 | C13 | C18 | C17 | 179.2° | 180.0° |
| C12 | C13 | C18 | N5 | 0.1° | 0.0° |
| C13 | C12 | C11 | N4 | 179.8° | 180.0° |
| C13 | C12 | C11 | N5 | 0.1° | 0.0° |
| C12 | C13 | C14 | H17 | 0.1° | 0.0° |
| C18 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.0° |
| C13 | C18 | C17 | N5 | 179.2° | 180.0° |
| C13 | C18 | N5 | C11 | 0.1° | 0.0° |
| C18 | C13 | C14 | H17 | 179.6° | 180.0° |
| C13 | C18 | C17 | H19 | 179.4° | 179.9° |
| C13 | C18 | N5 | H20 | 179.9° | 179.9° |
| N3 | C10 | N4 | H16 | 180.0° | 179.6° |
| N3 | C10 | N4 | C11 | 0.2° | 0.3° |
| C12 | C11 | N5 | C18 | 0.0° | 0.0° |
| C12 | C11 | N4 | C10 | 0.5° | 0.2° |
| C12 | C11 | N4 | N5 | 179.7° | 179.9° |
| C12 | C11 | N5 | H20 | 180.0° | 180.0° |
| F1 | C16 | C17 | C18 | 179.9° | 180.0° |
| F1 | C16 | C17 | H19 | 0.1° | 0.1° |
| F1 | C16 | C15 | H18 | 0.9° | 0.0° |
| C16 | C17 | C18 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | N5 | 179.8° | 179.9° |
| C17 | C16 | C15 | H18 | 179.1° | 180.0° |
| C17 | C18 | N5 | C11 | 179.3° | 180.0° |
| C17 | C18 | N5 | H20 | 0.7° | 0.0° |
| C18 | N5 | C11 | N4 | 179.7° | 179.9° |
| C18 | N5 | C11 | H20 | 180.0° | 180.0° |
| N5 | C18 | C17 | H19 | 0.2° | 0.0° |
| C10 | N4 | C11 | N5 | 179.8° | 179.7° |
| C11 | N4 | C10 | H16 | 179.8° | 180.0° |
| N4 | C11 | N5 | H20 | 0.3° | 0.1° |
| H15 | N2 | C8 | H2 | 71.0° | 145.2° |
| H1 | C3 | C4 | H8 | 30.3° | 179.9° |
| H1 | C3 | C4 | H7 | 148.6° | 59.9° |
| H1 | C3 | C8 | H2 | 43.9° | 60.0° |
| H12 | C6 | C5 | H10 | 69.2° | 180.0° |
| H12 | C6 | C5 | H9 | 50.9° | 60.0° |
| H12 | C6 | C7 | H14 | 53.0° | 60.0° |
| H12 | C6 | C7 | H13 | 65.4° | 180.0° |
| H11 | C6 | C5 | H10 | 170.9° | 60.0° |
| H11 | C6 | C5 | H9 | 69.0° | 60.0° |
| H11 | C6 | C7 | H14 | 172.9° | 60.0° |
| H11 | C6 | C7 | H13 | 54.4° | 60.0° |
| H17 | C14 | C15 | H18 | 1.0° | 0.0° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H4 | C1 | N1 | H6 | 0.0° | 0.0° |
| H5 | C1 | N1 | H6 | 120.0° | 120.0° |
| H3 | C1 | N1 | H6 | 120.0° | 119.9° |
| H8 | C4 | C5 | H10 | 146.4° | 179.9° |
| H8 | C4 | C5 | H9 | 26.3° | 59.9° |
| H7 | C4 | C5 | H10 | 28.1° | 60.0° |
| H7 | C4 | C5 | H9 | 92.0° | 60.1° |
| H14 | C7 | C8 | H2 | 118.3° | 60.0° |
| H13 | C7 | C8 | H2 | 0.1° | 60.1° |
