A1BXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C10 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C19 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C18 | sing | 1.53Å | 1.53Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H26 | sing | 1.01Å | 1.00Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.2° | 119.1° |
| C1 | C2 | N3 | 117.4° | 119.1° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | N3 | 122.4° | 121.7° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.9° |
| C3 | C4 | C6 | 118.6° | 118.2° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | O1 | 113.5° | 109.5° |
| C5 | C4 | C6 | 119.9° | 120.9° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| O1 | C5 | H6 | 108.5° | 109.5° |
| O1 | C5 | H5 | 108.5° | 109.4° |
| C5 | O1 | H7 | 109.5° | 114.1° |
| C4 | C6 | C7 | 122.7° | 121.3° |
| C4 | C6 | C19 | 117.9° | 118.9° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C7 | C6 | C19 | 119.3° | 119.7° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.9° |
| C8 | C7 | H8 | 119.9° | 120.0° |
| C7 | C8 | H9 | 119.5° | 119.5° |
| C8 | C9 | C10 | 121.2° | 120.8° |
| C9 | C8 | H9 | 119.5° | 119.5° |
| C8 | C9 | H10 | 119.4° | 119.6° |
| C9 | C10 | N1 | 124.9° | 120.2° |
| C9 | C10 | C19 | 119.1° | 119.5° |
| C10 | C9 | H10 | 119.4° | 119.6° |
| C10 | N1 | C11 | 129.0° | 120.1° |
| N1 | C10 | C19 | 116.0° | 120.3° |
| C10 | N1 | H11 | 115.5° | 120.0° |
| N1 | C11 | O2 | 123.9° | 120.0° |
| N1 | C11 | C12 | 115.5° | 120.0° |
| C11 | N1 | H11 | 115.5° | 120.0° |
| O2 | C11 | C12 | 120.6° | 120.0° |
| C11 | C12 | C13 | 114.1° | 109.4° |
| C11 | C12 | H13 | 108.3° | 109.5° |
| C11 | C12 | H12 | 108.3° | 109.5° |
| C12 | C13 | C14 | 116.6° | 109.4° |
| C12 | C13 | H15 | 107.7° | 109.5° |
| C12 | C13 | H14 | 107.7° | 109.5° |
| C13 | C12 | H13 | 108.3° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C13 | C14 | C15 | 113.5° | 109.5° |
| C13 | C14 | C18 | 113.1° | 109.5° |
| C14 | C13 | H15 | 107.6° | 109.5° |
| C14 | C13 | H14 | 107.6° | 109.5° |
| C13 | C14 | H16 | 106.3° | 109.6° |
| C14 | C15 | C16 | 114.2° | 109.3° |
| C15 | C14 | C18 | 110.8° | 109.2° |
| C14 | C15 | H18 | 108.3° | 109.5° |
| C14 | C15 | H17 | 108.3° | 109.6° |
| C15 | C14 | H16 | 106.3° | 109.5° |
| C15 | C16 | N2 | 112.4° | 109.5° |
| C16 | C15 | H18 | 108.3° | 109.5° |
| C16 | C15 | H17 | 108.3° | 109.5° |
| C15 | C16 | H20 | 108.7° | 109.5° |
| C15 | C16 | H19 | 108.7° | 109.5° |
| C16 | N2 | C17 | 112.9° | 111.2° |
| N2 | C16 | H20 | 108.7° | 109.5° |
| N2 | C16 | H19 | 108.7° | 109.4° |
| C16 | N2 | H26 | 108.6° | 111.0° |
| N2 | C17 | C18 | 111.1° | 109.5° |
| N2 | C17 | H23 | 109.1° | 109.5° |
| N2 | C17 | H22 | 109.1° | 109.5° |
| C17 | N2 | H26 | 108.6° | 111.0° |
| C17 | C18 | C14 | 114.9° | 109.3° |
| C18 | C17 | H23 | 109.1° | 109.5° |
| C18 | C17 | H22 | 109.0° | 109.5° |
| C17 | C18 | H25 | 108.1° | 109.5° |
| C17 | C18 | H24 | 108.1° | 109.5° |
| C10 | C19 | N3 | 119.2° | 121.0° |
| C10 | C19 | C6 | 119.2° | 119.0° |
| C19 | N3 | C2 | 119.3° | 121.3° |
| N3 | C19 | C6 | 121.6° | 119.9° |
| C18 | C14 | H16 | 106.3° | 109.5° |
| C14 | C18 | H25 | 108.1° | 109.5° |
| C14 | C18 | H24 | 108.1° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H18 | C15 | H17 | 109.4° | 109.5° |
| H23 | C17 | H22 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H13 | C12 | H12 | 109.5° | 109.5° |
| H20 | C16 | H19 | 109.5° | 109.5° |
| H25 | C18 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 178.6° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | N3 | C19 | 179.4° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 179.9° |
| C2 | C3 | C4 | C6 | 1.6° | 0.0° |
| C3 | C2 | N3 | C19 | 0.7° | 0.0° |
| C3 | C2 | C1 | H3 | 178.7° | 90.0° |
| C3 | C2 | C1 | H1 | 61.3° | 150.0° |
| C3 | C2 | C1 | H2 | 58.7° | 30.0° |
| C3 | C4 | C5 | C6 | 177.0° | 179.9° |
| C3 | C4 | C5 | O1 | 28.5° | 0.0° |
| C3 | C4 | C6 | C7 | 179.2° | 180.0° |
| C4 | C3 | C2 | N3 | 1.3° | 0.0° |
| C3 | C4 | C6 | C19 | 1.3° | 0.0° |
| C3 | C4 | C5 | H6 | 149.1° | 120.1° |
| C3 | C4 | C5 | H5 | 92.1° | 119.9° |
| C4 | C5 | O1 | H6 | 120.6° | 120.0° |
| C4 | C5 | O1 | H5 | 120.6° | 120.0° |
| C5 | C4 | C6 | C7 | 3.7° | 0.0° |
| C5 | C4 | C6 | C19 | 178.4° | 180.0° |
| C4 | C5 | H6 | H5 | 118.2° | 120.0° |
| C5 | C4 | C3 | H4 | 1.3° | 0.0° |
| C4 | C5 | O1 | H7 | 180.0° | 180.0° |
| O1 | C5 | C4 | C6 | 154.5° | 180.0° |
| O1 | C5 | H6 | H5 | 118.2° | 120.0° |
| C4 | C6 | C7 | C19 | 177.8° | 180.0° |
| C4 | C6 | C7 | C8 | 179.3° | 179.9° |
| C4 | C6 | C19 | C10 | 179.8° | 180.0° |
| C4 | C6 | C19 | N3 | 0.7° | 0.0° |
| C6 | C4 | C5 | H6 | 33.9° | 60.0° |
| C6 | C4 | C5 | H5 | 84.9° | 60.0° |
| C4 | C6 | C7 | H8 | 0.7° | 0.0° |
| C6 | C4 | C3 | H4 | 178.4° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C19 | C10 | 1.9° | 0.0° |
| C7 | C6 | C19 | N3 | 178.7° | 180.0° |
| C6 | C7 | C8 | H9 | 179.4° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C6 | C19 | 1.5° | 0.0° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | N1 | 179.0° | 179.9° |
| C8 | C9 | C10 | C19 | 0.6° | 0.0° |
| C9 | C8 | C7 | H8 | 179.4° | 180.0° |
| C9 | C10 | N1 | C19 | 178.4° | 179.9° |
| C9 | C10 | N1 | C11 | 73.4° | 24.9° |
| C9 | C10 | C19 | N3 | 179.1° | 179.9° |
| C9 | C10 | C19 | C6 | 1.4° | 0.0° |
| C9 | C10 | N1 | H11 | 106.5° | 154.9° |
| C10 | C9 | C8 | H9 | 179.8° | 180.0° |
| C10 | N1 | C11 | H11 | 180.0° | 179.8° |
| C10 | N1 | C11 | O2 | 12.6° | 5.6° |
| C10 | N1 | C11 | C12 | 165.8° | 174.4° |
| N1 | C10 | C19 | N3 | 0.6° | 0.0° |
| N1 | C10 | C19 | C6 | 180.0° | 180.0° |
| N1 | C10 | C9 | H10 | 1.0° | 0.0° |
| N1 | C11 | O2 | C12 | 178.4° | 180.0° |
| N1 | C11 | C12 | C13 | 65.3° | 180.0° |
| C11 | N1 | C10 | C19 | 105.0° | 155.0° |
| N1 | C11 | C12 | H13 | 174.1° | 60.0° |
| N1 | C11 | C12 | H12 | 55.4° | 60.0° |
| O2 | C11 | C12 | C13 | 113.2° | 0.0° |
| O2 | C11 | N1 | H11 | 167.4° | 174.6° |
| O2 | C11 | C12 | H13 | 7.5° | 120.0° |
| O2 | C11 | C12 | H12 | 126.1° | 120.0° |
| C11 | C12 | C13 | H13 | 120.7° | 120.0° |
| C11 | C12 | C13 | H12 | 120.7° | 120.0° |
| C11 | C12 | C13 | C14 | 172.3° | 180.0° |
| C12 | C11 | N1 | H11 | 14.1° | 5.4° |
| C11 | C12 | C13 | H15 | 66.7° | 60.0° |
| C11 | C12 | C13 | H14 | 51.3° | 60.0° |
| C11 | C12 | H13 | H12 | 117.9° | 120.0° |
| C12 | C13 | C14 | H15 | 121.0° | 120.0° |
| C12 | C13 | C14 | H14 | 121.0° | 120.0° |
| C12 | C13 | C14 | C15 | 56.0° | 175.0° |
| C12 | C13 | C14 | C18 | 71.3° | 65.3° |
| C12 | C13 | H15 | H14 | 116.8° | 120.0° |
| C13 | C12 | H13 | H12 | 117.9° | 120.0° |
| C12 | C13 | C14 | H16 | 172.4° | 54.9° |
| C13 | C14 | C15 | C18 | 128.5° | 119.9° |
| C13 | C14 | C15 | H16 | 116.5° | 120.2° |
| C13 | C14 | C15 | C16 | 179.0° | 177.6° |
| C13 | C14 | C18 | C17 | 161.4° | 177.5° |
| C13 | C14 | C18 | H16 | 116.2° | 120.2° |
| C14 | C13 | H15 | H14 | 116.7° | 120.0° |
| C13 | C14 | C15 | H18 | 60.3° | 57.6° |
| C13 | C14 | C15 | H17 | 58.3° | 62.5° |
| C14 | C13 | C12 | H13 | 51.6° | 60.0° |
| C14 | C13 | C12 | H12 | 67.0° | 60.0° |
| C13 | C14 | C18 | H25 | 40.6° | 57.6° |
| C13 | C14 | C18 | H24 | 77.8° | 62.5° |
| C14 | C15 | C16 | H18 | 120.7° | 120.0° |
| C14 | C15 | C16 | H17 | 120.7° | 120.0° |
| C14 | C15 | C16 | N2 | 14.9° | 59.2° |
| C15 | C14 | C18 | C17 | 32.7° | 57.6° |
| C15 | C14 | C18 | H16 | 115.0° | 119.9° |
| C15 | C14 | C13 | H15 | 65.1° | 65.0° |
| C15 | C14 | C13 | H14 | 177.0° | 55.0° |
| C14 | C15 | H18 | H17 | 117.8° | 120.2° |
| C14 | C15 | C16 | H20 | 135.3° | 179.2° |
| C14 | C15 | C16 | H19 | 105.6° | 60.8° |
| C15 | C14 | C18 | H25 | 88.1° | 62.3° |
| C15 | C14 | C18 | H24 | 153.4° | 177.6° |
| C15 | C16 | N2 | H20 | 120.5° | 120.1° |
| C15 | C16 | N2 | H19 | 120.4° | 120.0° |
| C15 | C16 | N2 | C17 | 43.0° | 61.7° |
| C16 | C15 | C14 | C18 | 52.5° | 57.6° |
| C16 | C15 | H18 | H17 | 117.9° | 120.0° |
| C16 | C15 | C14 | H16 | 62.5° | 62.3° |
| C15 | C16 | H20 | H19 | 118.6° | 120.0° |
| C15 | C16 | N2 | H26 | 163.5° | 62.4° |
| C16 | N2 | C17 | H26 | 120.5° | 124.1° |
| C16 | N2 | C17 | C18 | 63.1° | 61.8° |
| N2 | C16 | C15 | H18 | 105.8° | 60.8° |
| N2 | C16 | C15 | H17 | 135.6° | 179.2° |
| C16 | N2 | C17 | H23 | 57.1° | 178.2° |
| C16 | N2 | C17 | H22 | 176.6° | 58.3° |
| N2 | C16 | H20 | H19 | 118.6° | 119.9° |
| N2 | C17 | C18 | H23 | 120.3° | 120.0° |
| N2 | C17 | C18 | H22 | 120.2° | 120.0° |
| N2 | C17 | C18 | C14 | 22.1° | 59.2° |
| N2 | C17 | H23 | H22 | 119.2° | 120.0° |
| C17 | N2 | C16 | H20 | 77.4° | 178.2° |
| C17 | N2 | C16 | H19 | 163.5° | 58.2° |
| N2 | C17 | C18 | H25 | 142.9° | 60.7° |
| N2 | C17 | C18 | H24 | 98.7° | 179.1° |
| C17 | C18 | C14 | H25 | 120.8° | 119.9° |
| C17 | C18 | C14 | H24 | 120.8° | 120.0° |
| C18 | C17 | H23 | H22 | 119.2° | 120.0° |
| C17 | C18 | C14 | H16 | 82.3° | 62.3° |
| C18 | C17 | N2 | H26 | 176.4° | 62.4° |
| C17 | C18 | H25 | H24 | 117.5° | 120.2° |
| C10 | C19 | N3 | C6 | 179.5° | 180.0° |
| C10 | C19 | N3 | C2 | 179.9° | 180.0° |
| C19 | C10 | N1 | H11 | 75.0° | 25.2° |
| C19 | C10 | C9 | H10 | 179.4° | 180.0° |
| C2 | N3 | C19 | C6 | 0.4° | 0.0° |
| N3 | C2 | C1 | H3 | 0.0° | 90.0° |
| N3 | C2 | C1 | H1 | 120.0° | 30.0° |
| N3 | C2 | C1 | H2 | 120.0° | 150.0° |
| N3 | C2 | C3 | H4 | 178.7° | 180.0° |
| C19 | C6 | C7 | H8 | 178.5° | 179.9° |
| C18 | C14 | C13 | H15 | 167.6° | 54.7° |
| C18 | C14 | C13 | H14 | 49.7° | 174.7° |
| C18 | C14 | C15 | H18 | 68.2° | 62.3° |
| C18 | C14 | C15 | H17 | 173.2° | 177.6° |
| C14 | C18 | C17 | H23 | 98.2° | 179.2° |
| C14 | C18 | C17 | H22 | 142.3° | 60.9° |
| C14 | C18 | H25 | H24 | 117.6° | 120.1° |
| H6 | C5 | O1 | H7 | 59.4° | 60.0° |
| H5 | C5 | O1 | H7 | 59.4° | 60.0° |
| H8 | C7 | C8 | H9 | 0.6° | 0.1° |
| H9 | C8 | C9 | H10 | 0.2° | 0.1° |
| H15 | C13 | C12 | H13 | 172.6° | 60.0° |
| H15 | C13 | C12 | H12 | 54.0° | 180.0° |
| H15 | C13 | C14 | H16 | 51.4° | 174.9° |
| H14 | C13 | C12 | H13 | 69.4° | 180.0° |
| H14 | C13 | C12 | H12 | 171.9° | 59.9° |
| H14 | C13 | C14 | H16 | 66.5° | 65.1° |
| H18 | C15 | C14 | H16 | 176.8° | 177.8° |
| H18 | C15 | C16 | H20 | 14.6° | 59.2° |
| H18 | C15 | C16 | H19 | 133.7° | 179.2° |
| H17 | C15 | C14 | H16 | 58.2° | 57.7° |
| H17 | C15 | C16 | H20 | 104.0° | 60.8° |
| H17 | C15 | C16 | H19 | 15.1° | 59.2° |
| H23 | C17 | N2 | H26 | 63.4° | 57.7° |
| H23 | C17 | C18 | H25 | 22.6° | 59.3° |
| H23 | C17 | C18 | H24 | 141.0° | 60.9° |
| H22 | C17 | N2 | H26 | 56.1° | 177.6° |
| H22 | C17 | C18 | H25 | 96.9° | 179.3° |
| H22 | C17 | C18 | H24 | 21.5° | 59.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H16 | C14 | C18 | H25 | 156.9° | 177.8° |
| H16 | C14 | C18 | H24 | 38.4° | 57.7° |
| H20 | C16 | N2 | H26 | 43.1° | 57.6° |
| H19 | C16 | N2 | H26 | 76.0° | 177.6° |
