A1BJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C17 | sing | 1.55Å | 1.54Å | |
| N1 | C18 | sing | 1.34Å | 1.39Å | |
| C6 | N2 | sing | 1.46Å | 1.48Å | |
| C17 | C18 | sing | 1.51Å | 1.48Å | |
| C18 | O1 | doub | 1.21Å | 1.21Å | |
| N2 | C7 | sing | 1.38Å | 1.39Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.33Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.5° | 109.4° |
| C1 | C2 | H6 | 108.5° | 109.4° |
| C2 | C3 | N1 | 111.2° | 109.5° |
| C2 | C3 | H7 | 109.0° | 109.5° |
| C2 | C3 | H8 | 109.1° | 109.4° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C3 | C2 | H6 | 108.5° | 109.5° |
| C5 | C4 | N1 | 106.3° | 105.5° |
| C4 | C5 | C6 | 109.4° | 110.9° |
| C4 | C5 | C17 | 103.7° | 101.8° |
| C5 | C4 | H9 | 110.2° | 110.3° |
| C5 | C4 | H10 | 110.3° | 110.3° |
| C4 | C5 | H1 | 110.1° | 111.0° |
| C4 | N1 | C3 | 124.1° | 124.3° |
| C4 | N1 | C18 | 112.3° | 111.3° |
| N1 | C4 | H9 | 110.3° | 110.2° |
| N1 | C4 | H10 | 110.2° | 110.2° |
| C3 | N1 | C18 | 123.6° | 124.4° |
| N1 | C3 | H7 | 109.1° | 109.5° |
| N1 | C3 | H8 | 109.0° | 109.4° |
| C6 | C5 | C17 | 113.1° | 111.0° |
| C5 | C6 | N2 | 117.2° | 109.4° |
| C5 | C6 | H11 | 107.5° | 109.4° |
| C5 | C6 | H12 | 107.5° | 109.5° |
| C6 | C5 | H1 | 110.2° | 110.8° |
| C5 | C17 | C18 | 107.1° | 104.2° |
| C5 | C17 | H19 | 110.1° | 110.5° |
| C5 | C17 | H20 | 110.1° | 110.6° |
| C17 | C5 | H1 | 110.1° | 111.1° |
| N1 | C18 | C17 | 108.9° | 110.1° |
| N1 | C18 | O1 | 125.6° | 124.9° |
| C6 | N2 | C7 | 124.2° | 120.0° |
| C6 | N2 | H13 | 105.7° | 120.0° |
| N2 | C6 | H11 | 107.5° | 109.5° |
| N2 | C6 | H12 | 107.5° | 109.5° |
| C17 | C18 | O1 | 125.5° | 125.0° |
| C18 | C17 | H19 | 110.1° | 110.5° |
| C18 | C17 | H20 | 110.1° | 110.5° |
| N2 | C7 | N3 | 117.0° | 120.8° |
| N2 | C7 | C10 | 122.3° | 120.8° |
| C7 | N2 | H13 | 105.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C13 | C12 | H15 | 120.0° | 120.1° |
| C12 | C13 | H16 | 120.1° | 119.8° |
| C12 | C11 | C10 | 136.2° | 133.8° |
| C12 | C11 | C16 | 117.4° | 120.0° |
| C11 | C12 | H15 | 119.9° | 120.1° |
| C13 | C14 | F1 | 117.3° | 119.8° |
| C13 | C14 | C15 | 123.1° | 120.5° |
| C14 | C13 | H16 | 120.1° | 119.9° |
| N3 | C7 | C10 | 120.8° | 118.4° |
| C7 | N3 | C8 | 117.7° | 120.9° |
| C7 | C10 | C11 | 138.9° | 134.6° |
| C7 | C10 | C9 | 114.9° | 118.8° |
| C10 | C11 | C16 | 106.4° | 106.2° |
| C11 | C10 | C9 | 106.2° | 106.6° |
| C11 | C16 | C15 | 124.7° | 119.4° |
| C11 | C16 | N5 | 109.8° | 108.3° |
| N3 | C8 | N4 | 127.8° | 122.7° |
| N3 | C8 | H14 | 116.1° | 118.7° |
| C10 | C9 | N5 | 110.9° | 108.4° |
| C10 | C9 | N4 | 126.4° | 118.4° |
| F1 | C14 | C15 | 119.6° | 119.7° |
| C14 | C15 | C16 | 114.9° | 120.0° |
| C14 | C15 | H17 | 122.6° | 120.0° |
| C15 | C16 | N5 | 125.5° | 132.3° |
| C16 | C15 | H17 | 122.6° | 120.0° |
| C16 | N5 | C9 | 106.7° | 110.4° |
| C16 | N5 | H18 | 126.7° | 124.8° |
| C8 | N4 | C9 | 112.5° | 120.8° |
| N4 | C8 | H14 | 116.1° | 118.7° |
| N5 | C9 | N4 | 122.7° | 133.1° |
| C9 | N5 | H18 | 126.7° | 124.8° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.4° | 110.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | H6 | 120.6° | 120.0° |
| C1 | C2 | C3 | N1 | 169.8° | 180.0° |
| C1 | C2 | C3 | H7 | 49.6° | 60.0° |
| C1 | C2 | C3 | H8 | 69.9° | 60.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 118.3° | 120.0° |
| C2 | C3 | N1 | C4 | 78.7° | 90.0° |
| C2 | C3 | N1 | H7 | 120.2° | 120.0° |
| C2 | C3 | N1 | H8 | 120.3° | 119.9° |
| C2 | C3 | N1 | C18 | 99.9° | 89.9° |
| C2 | C3 | H7 | H8 | 119.2° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 180.0° |
| C3 | C2 | H5 | H6 | 118.3° | 120.0° |
| C5 | C4 | N1 | H9 | 119.5° | 119.0° |
| C5 | C4 | N1 | H10 | 119.5° | 119.0° |
| C5 | C4 | N1 | C3 | 172.8° | 163.0° |
| C4 | C5 | C6 | C17 | 115.1° | 112.4° |
| C4 | C5 | C6 | H1 | 121.2° | 123.7° |
| C4 | C5 | C17 | H1 | 117.8° | 118.1° |
| C5 | C4 | N1 | C18 | 8.4° | 17.0° |
| C4 | C5 | C6 | N2 | 50.7° | 175.0° |
| C4 | C5 | C17 | C18 | 12.2° | 24.8° |
| C4 | C5 | C6 | H11 | 171.8° | 65.0° |
| C4 | C5 | C6 | H12 | 70.4° | 55.0° |
| C4 | C5 | C17 | H19 | 107.4° | 93.9° |
| C4 | C5 | C17 | H20 | 131.9° | 143.6° |
| C5 | C4 | H9 | H10 | 121.5° | 122.0° |
| C4 | N1 | C3 | C18 | 178.6° | 179.9° |
| N1 | C4 | C5 | C6 | 108.6° | 143.5° |
| N1 | C4 | C5 | C17 | 12.4° | 25.4° |
| C4 | N1 | C18 | C17 | 0.4° | 0.4° |
| C4 | N1 | C18 | O1 | 179.9° | 179.6° |
| C4 | N1 | C3 | H7 | 41.5° | 30.0° |
| C4 | N1 | C3 | H8 | 161.0° | 150.1° |
| N1 | C4 | H9 | H10 | 121.5° | 121.9° |
| N1 | C4 | C5 | H1 | 130.1° | 92.8° |
| C3 | N1 | C18 | C17 | 179.2° | 179.6° |
| C3 | N1 | C18 | O1 | 1.4° | 0.5° |
| N1 | C3 | H7 | H8 | 119.2° | 120.0° |
| N1 | C3 | C2 | H5 | 69.6° | 60.1° |
| N1 | C3 | C2 | H6 | 49.3° | 60.0° |
| C3 | N1 | C4 | H9 | 53.3° | 78.0° |
| C3 | N1 | C4 | H10 | 67.6° | 44.0° |
| C6 | C5 | C17 | H1 | 123.8° | 123.8° |
| C5 | C6 | N2 | H11 | 121.1° | 119.9° |
| C5 | C6 | N2 | H12 | 121.1° | 120.0° |
| C6 | C5 | C17 | C18 | 106.2° | 142.9° |
| C5 | C6 | N2 | C7 | 99.2° | 179.9° |
| C5 | C6 | N2 | H13 | 138.8° | 0.3° |
| C5 | C6 | H11 | H12 | 116.5° | 120.0° |
| C6 | C5 | C17 | H19 | 134.1° | 24.2° |
| C6 | C5 | C17 | H20 | 13.4° | 98.3° |
| C6 | C5 | C4 | H9 | 10.9° | 24.5° |
| C6 | C5 | C4 | H10 | 131.9° | 97.5° |
| C5 | C17 | C18 | N1 | 7.8° | 16.3° |
| C17 | C5 | C6 | N2 | 64.4° | 72.6° |
| C5 | C17 | C18 | H19 | 119.6° | 118.7° |
| C5 | C17 | C18 | H20 | 119.6° | 118.8° |
| C5 | C17 | C18 | O1 | 171.7° | 163.7° |
| C17 | C5 | C6 | H11 | 56.7° | 47.3° |
| C17 | C5 | C6 | H12 | 174.5° | 167.3° |
| C5 | C17 | H19 | H20 | 121.1° | 122.6° |
| C17 | C5 | C4 | H9 | 131.9° | 93.6° |
| C17 | C5 | C4 | H10 | 107.1° | 144.4° |
| N1 | C18 | C17 | O1 | 179.5° | 180.0° |
| C18 | N1 | C3 | H7 | 139.8° | 150.0° |
| C18 | N1 | C3 | H8 | 20.3° | 30.0° |
| N1 | C18 | C17 | H19 | 111.8° | 102.4° |
| N1 | C18 | C17 | H20 | 127.4° | 135.1° |
| C18 | N1 | C4 | H9 | 127.9° | 102.0° |
| C18 | N1 | C4 | H10 | 111.1° | 136.0° |
| C6 | N2 | C7 | H13 | 122.0° | 179.7° |
| C6 | N2 | C7 | N3 | 10.0° | 0.3° |
| C6 | N2 | C7 | C10 | 169.4° | 179.8° |
| N2 | C6 | H11 | H12 | 116.5° | 120.0° |
| N2 | C6 | C5 | H1 | 172.0° | 51.3° |
| C18 | C17 | H19 | H20 | 121.1° | 122.6° |
| C18 | C17 | C5 | H1 | 130.0° | 93.3° |
| O1 | C18 | C17 | H19 | 68.7° | 77.6° |
| O1 | C18 | C17 | H20 | 52.0° | 44.9° |
| N2 | C7 | N3 | C10 | 179.4° | 179.9° |
| N2 | C7 | C10 | C11 | 0.4° | 0.1° |
| N2 | C7 | N3 | C8 | 179.4° | 180.0° |
| N2 | C7 | C10 | C9 | 180.0° | 180.0° |
| C7 | N2 | C6 | H11 | 21.9° | 60.0° |
| C7 | N2 | C6 | H12 | 139.7° | 60.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.9° | 179.9° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | F1 | 178.1° | 180.0° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C11 | C12 | C13 | C14 | 1.7° | 0.0° |
| C12 | C11 | C10 | C7 | 0.1° | 0.1° |
| C12 | C11 | C10 | C16 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.1° |
| C12 | C11 | C16 | N5 | 180.0° | 180.0° |
| C11 | C12 | C13 | H16 | 178.3° | 180.0° |
| C13 | C14 | F1 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C12 | H15 | 178.3° | 180.0° |
| C13 | C14 | C15 | H17 | 179.7° | 180.0° |
| N3 | C7 | C10 | C11 | 179.0° | 180.0° |
| N3 | C7 | C10 | C9 | 0.6° | 0.1° |
| C7 | N3 | C8 | N4 | 1.2° | 0.3° |
| N3 | C7 | N2 | H13 | 132.0° | 180.0° |
| C7 | N3 | C8 | H14 | 178.9° | 179.7° |
| C7 | C10 | C11 | C9 | 179.6° | 179.9° |
| C7 | C10 | C11 | C16 | 179.8° | 180.0° |
| C10 | C7 | N3 | C8 | 1.2° | 0.0° |
| C7 | C10 | C9 | N5 | 179.7° | 180.0° |
| C7 | C10 | C9 | N4 | 0.1° | 0.3° |
| C10 | C7 | N2 | H13 | 47.4° | 0.1° |
| C10 | C11 | C16 | C15 | 178.5° | 180.0° |
| C10 | C11 | C16 | N5 | 0.3° | 0.1° |
| C11 | C10 | C9 | N5 | 0.6° | 0.1° |
| C11 | C10 | C9 | N4 | 179.9° | 179.7° |
| C10 | C11 | C12 | H15 | 0.1° | 0.1° |
| C16 | C11 | C10 | C9 | 0.5° | 0.1° |
| C11 | C16 | C15 | C14 | 1.2° | 0.2° |
| C11 | C16 | C15 | N5 | 178.6° | 179.9° |
| C11 | C16 | N5 | C9 | 0.1° | 0.0° |
| C16 | C11 | C12 | H15 | 179.7° | 180.0° |
| C11 | C16 | C15 | H17 | 178.8° | 179.9° |
| C11 | C16 | N5 | H18 | 179.9° | 179.7° |
| N3 | C8 | N4 | H14 | 180.0° | 179.4° |
| N3 | C8 | N4 | C9 | 0.4° | 0.6° |
| C10 | C9 | N5 | C16 | 0.4° | 0.0° |
| C10 | C9 | N4 | C8 | 0.2° | 0.6° |
| C10 | C9 | N5 | N4 | 179.6° | 179.6° |
| C10 | C9 | N5 | H18 | 179.6° | 179.6° |
| F1 | C14 | C15 | C16 | 179.5° | 179.9° |
| F1 | C14 | C13 | H16 | 1.9° | 0.0° |
| F1 | C14 | C15 | H17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | N5 | 179.8° | 180.0° |
| C15 | C14 | C13 | H16 | 178.3° | 180.0° |
| C15 | C16 | N5 | C9 | 178.8° | 179.9° |
| C15 | C16 | N5 | H18 | 1.2° | 0.4° |
| C16 | N5 | C9 | H18 | 180.0° | 179.7° |
| C16 | N5 | C9 | N4 | 180.0° | 179.6° |
| N5 | C16 | C15 | H17 | 0.2° | 0.1° |
| C8 | N4 | C9 | N5 | 179.7° | 179.8° |
| C9 | N4 | C8 | H14 | 179.6° | 180.0° |
| N4 | C9 | N5 | H18 | 0.0° | 0.0° |
| H13 | N2 | C6 | H11 | 100.1° | 119.7° |
| H13 | N2 | C6 | H12 | 17.7° | 120.3° |
| H7 | C3 | C2 | H5 | 170.1° | 60.0° |
| H7 | C3 | C2 | H6 | 71.0° | 180.0° |
| H8 | C3 | C2 | H5 | 50.6° | 180.0° |
| H8 | C3 | C2 | H6 | 169.5° | 59.9° |
| H11 | C6 | C5 | H1 | 67.0° | 171.2° |
| H12 | C6 | C5 | H1 | 50.8° | 68.8° |
| H15 | C12 | C13 | H16 | 1.7° | 0.1° |
| H19 | C17 | C5 | H1 | 10.4° | 148.0° |
| H20 | C17 | C5 | H1 | 110.4° | 25.5° |
| H3 | C1 | H2 | H4 | 120.0° | 120.0° |
| H3 | C1 | C2 | H5 | 59.4° | NaN° |
| H3 | C1 | C2 | H6 | 59.4° | 60.0° |
| H2 | C1 | C2 | H5 | 60.6° | 60.0° |
| H2 | C1 | C2 | H6 | 179.4° | 180.0° |
| H4 | C1 | C2 | H5 | 179.4° | 60.0° |
| H4 | C1 | C2 | H6 | 60.6° | 60.0° |
| H9 | C4 | C5 | H1 | 110.4° | 148.2° |
| H10 | C4 | C5 | H1 | 10.6° | 26.2° |
