A1D82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C18 | sing | 1.35Å | 1.37Å | |
| O1 | C18 | doub | 1.22Å | 1.22Å | |
| C18 | C2 | sing | 1.47Å | 1.51Å | |
| N2 | C1 | sing | 1.38Å | 1.41Å | |
| C2 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C16 | sing | 1.36Å | 1.41Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.53Å | |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C20 | sing | 1.51Å | 1.55Å | |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.39Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| N4 | C21 | sing | 1.47Å | 1.41Å | |
| N4 | C24 | sing | 1.47Å | 1.43Å | |
| C23 | O3 | sing | 1.43Å | 1.41Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C18 | O1 | 118.3° | 120.0° |
| N3 | C18 | C2 | 117.5° | 120.0° |
| C18 | N3 | H1 | 120.0° | 120.0° |
| C18 | N3 | H2 | 120.0° | 120.0° |
| O1 | C18 | C2 | 124.2° | 120.0° |
| C18 | C2 | C1 | 117.6° | 120.1° |
| C18 | C2 | C3 | 118.9° | 120.1° |
| N2 | C1 | C2 | 121.8° | 120.1° |
| N2 | C1 | C6 | 121.7° | 120.2° |
| C1 | N2 | H19 | 109.5° | 119.9° |
| C1 | N2 | H20 | 109.4° | 120.1° |
| C1 | C2 | C3 | 123.4° | 119.8° |
| C2 | C1 | C6 | 116.3° | 119.7° |
| C2 | C3 | C4 | 117.2° | 120.0° |
| C2 | C3 | H15 | 121.4° | 120.0° |
| C19 | C17 | C16 | 119.6° | 120.1° |
| C19 | C17 | C12 | 119.5° | 120.1° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.5° |
| C17 | C19 | H24 | 109.5° | 109.5° |
| C1 | C6 | C12 | 123.0° | 120.0° |
| C1 | C6 | C5 | 122.4° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.3° |
| C3 | C4 | C7 | 117.3° | 119.9° |
| C4 | C3 | H15 | 121.4° | 120.0° |
| O2 | C16 | C17 | 121.4° | 120.0° |
| O2 | C16 | C15 | 115.9° | 120.0° |
| C16 | O2 | H21 | 109.5° | 113.9° |
| C16 | C17 | C12 | 120.9° | 119.8° |
| C17 | C16 | C15 | 122.7° | 120.0° |
| C17 | C12 | C6 | 119.3° | 120.1° |
| C17 | C12 | C13 | 118.0° | 119.8° |
| C12 | C6 | C5 | 114.6° | 120.0° |
| C6 | C12 | C13 | 122.5° | 120.1° |
| C6 | C5 | C4 | 118.4° | 120.2° |
| C6 | C5 | H3 | 120.8° | 119.9° |
| C5 | C4 | C7 | 120.5° | 119.9° |
| C4 | C5 | H3 | 120.8° | 119.9° |
| C4 | C7 | C8 | 121.4° | 120.9° |
| C4 | C7 | C11 | 118.7° | 120.9° |
| C16 | C15 | C14 | 116.4° | 120.2° |
| C16 | C15 | H5 | 121.8° | 119.9° |
| C12 | C13 | C14 | 121.5° | 120.0° |
| C12 | C13 | C20 | 120.6° | 120.0° |
| C8 | C7 | C11 | 119.9° | 118.3° |
| C7 | C8 | C9 | 119.0° | 119.2° |
| C7 | C8 | H4 | 120.5° | 120.4° |
| C7 | C11 | C10 | 117.5° | 118.9° |
| C7 | C11 | H17 | 121.2° | 120.5° |
| C8 | C9 | N1 | 120.3° | 121.0° |
| C9 | C8 | H4 | 120.5° | 120.4° |
| C8 | C9 | H16 | 119.8° | 119.5° |
| C15 | C14 | C13 | 120.5° | 120.2° |
| C14 | C15 | H5 | 121.8° | 119.9° |
| C15 | C14 | H18 | 119.8° | 119.9° |
| C14 | C13 | C20 | 117.9° | 120.0° |
| C13 | C14 | H18 | 119.7° | 119.9° |
| C13 | C20 | H6 | 109.5° | 109.5° |
| C13 | C20 | H7 | 109.5° | 109.5° |
| C13 | C20 | H8 | 109.5° | 109.5° |
| C11 | C10 | N1 | 121.6° | 120.7° |
| C11 | C10 | N4 | 119.0° | 119.6° |
| C10 | C11 | H17 | 121.2° | 120.6° |
| C9 | N1 | C10 | 121.6° | 121.9° |
| N1 | C9 | H16 | 119.8° | 119.5° |
| N1 | C10 | N4 | 119.4° | 119.6° |
| C10 | N4 | C21 | 123.1° | 111.0° |
| C10 | N4 | C24 | 117.6° | 111.0° |
| C21 | C22 | O3 | 109.3° | 109.2° |
| C22 | C21 | N4 | 113.1° | 109.3° |
| C22 | C21 | H9 | 108.6° | 109.6° |
| C22 | C21 | H10 | 108.5° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C22 | O3 | C23 | 113.8° | 113.7° |
| O3 | C22 | H11 | 109.5° | 109.5° |
| O3 | C22 | H12 | 109.5° | 109.5° |
| C21 | N4 | C24 | 119.1° | 110.8° |
| N4 | C21 | H9 | 108.5° | 109.5° |
| N4 | C21 | H10 | 108.6° | 109.5° |
| N4 | C24 | C23 | 111.6° | 109.2° |
| N4 | C24 | H13 | 108.9° | 109.5° |
| N4 | C24 | H14 | 109.0° | 109.5° |
| O3 | C23 | C24 | 110.6° | 109.2° |
| O3 | C23 | H25 | 109.2° | 109.5° |
| O3 | C23 | H26 | 109.2° | 109.5° |
| C23 | C24 | H13 | 108.9° | 109.5° |
| C23 | C24 | H14 | 108.9° | 109.6° |
| C24 | C23 | H25 | 109.2° | 109.5° |
| C24 | C23 | H26 | 109.2° | 109.5° |
| H1 | N3 | H2 | 120.1° | 119.9° |
| H6 | C20 | H7 | 109.4° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.6° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H19 | N2 | H20 | 109.5° | 120.0° |
| H22 | C19 | H23 | 109.4° | 109.5° |
| H22 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.4° |
| H25 | C23 | H26 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C18 | O1 | C2 | 179.3° | 179.9° |
| N3 | C18 | C2 | C1 | 166.6° | 173.7° |
| N3 | C18 | C2 | C3 | 17.1° | 5.9° |
| C18 | N3 | H1 | H2 | 180.0° | 180.0° |
| O1 | C18 | C2 | C1 | 12.7° | 6.4° |
| O1 | C18 | C2 | C3 | 163.6° | 174.0° |
| O1 | C18 | N3 | H1 | 0.0° | 180.0° |
| O1 | C18 | N3 | H2 | 180.0° | 0.1° |
| C18 | C2 | C1 | N2 | 5.1° | 0.1° |
| C18 | C2 | C1 | C3 | 176.1° | 179.6° |
| C18 | C2 | C1 | C6 | 179.8° | 179.9° |
| C18 | C2 | C3 | C4 | 179.8° | 179.8° |
| C2 | C18 | N3 | H1 | 179.3° | 0.1° |
| C2 | C18 | N3 | H2 | 0.7° | 180.0° |
| C18 | C2 | C3 | H15 | 0.2° | 0.4° |
| N2 | C1 | C2 | C6 | 174.7° | 180.0° |
| N2 | C1 | C2 | C3 | 178.8° | 179.7° |
| N2 | C1 | C6 | C12 | 4.2° | 0.0° |
| N2 | C1 | C6 | C5 | 175.8° | 180.0° |
| C1 | N2 | H19 | H20 | 120.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.7° | 0.6° |
| C2 | C1 | C6 | C12 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C1 | C2 | C3 | H15 | 176.3° | 180.0° |
| C2 | C1 | N2 | H19 | 180.0° | 174.5° |
| C2 | C1 | N2 | H20 | 60.0° | 5.5° |
| C3 | C2 | C1 | C6 | 4.1° | 0.3° |
| C2 | C3 | C4 | H15 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C2 | C3 | C4 | C7 | 177.2° | 179.7° |
| C19 | C17 | C16 | O2 | 1.9° | 0.8° |
| C19 | C17 | C16 | C12 | 178.7° | 179.2° |
| C19 | C17 | C12 | C6 | 6.0° | 0.2° |
| C19 | C17 | C16 | C15 | 179.1° | 180.0° |
| C19 | C17 | C12 | C13 | 178.6° | 179.7° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C17 | C19 | H22 | H24 | 120.0° | 120.0° |
| C17 | C19 | H23 | H24 | 120.0° | 120.0° |
| C1 | C6 | C12 | C17 | 99.9° | 90.1° |
| C1 | C6 | C12 | C5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C12 | C13 | 84.9° | 90.0° |
| C1 | C6 | C5 | H3 | 178.1° | 180.0° |
| C6 | C1 | N2 | H19 | 5.6° | 5.5° |
| C6 | C1 | N2 | H20 | 114.4° | 174.5° |
| C3 | C4 | C5 | C6 | 2.4° | 0.3° |
| C3 | C4 | C5 | C7 | 177.5° | 179.7° |
| C3 | C4 | C7 | C8 | 29.1° | 179.7° |
| C3 | C4 | C7 | C11 | 147.9° | 0.2° |
| C3 | C4 | C5 | H3 | 177.6° | 179.7° |
| O2 | C16 | C17 | C15 | 179.0° | 179.3° |
| O2 | C16 | C17 | C12 | 179.3° | 180.0° |
| O2 | C16 | C15 | C14 | 179.7° | 179.7° |
| O2 | C16 | C15 | H5 | 0.3° | 0.2° |
| C16 | C17 | C12 | C6 | 175.3° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C17 | C16 | C15 | C14 | 1.2° | 0.4° |
| C17 | C16 | C15 | H5 | 178.8° | 179.4° |
| C17 | C16 | O2 | H21 | 180.0° | 90.0° |
| C16 | C17 | C19 | H22 | 90.6° | 90.0° |
| C16 | C17 | C19 | H23 | 149.4° | 149.9° |
| C16 | C17 | C19 | H24 | 29.4° | 30.0° |
| C17 | C12 | C6 | C13 | 175.2° | 179.9° |
| C17 | C12 | C6 | C5 | 80.1° | 90.0° |
| C12 | C17 | C16 | C15 | 0.4° | 0.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.1° |
| C17 | C12 | C13 | C20 | 177.8° | 179.8° |
| C12 | C17 | C19 | H22 | 90.6° | 89.2° |
| C12 | C17 | C19 | H23 | 29.4° | 30.8° |
| C12 | C17 | C19 | H24 | 149.4° | 150.8° |
| C12 | C6 | C5 | C4 | 178.1° | 180.0° |
| C6 | C12 | C13 | C14 | 175.6° | 180.0° |
| C6 | C12 | C13 | C20 | 7.0° | 0.3° |
| C12 | C6 | C5 | H3 | 1.9° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C5 | C6 | C12 | C13 | 95.1° | 89.9° |
| C5 | C4 | C7 | C8 | 153.3° | 0.0° |
| C5 | C4 | C7 | C11 | 29.7° | 179.9° |
| C5 | C4 | C3 | H15 | 179.6° | 180.0° |
| C4 | C7 | C8 | C11 | 177.0° | 180.0° |
| C4 | C7 | C8 | C9 | 179.4° | 180.0° |
| C4 | C7 | C11 | C10 | 178.9° | 180.0° |
| C7 | C4 | C5 | H3 | 0.1° | 0.1° |
| C4 | C7 | C8 | H4 | 0.6° | 0.0° |
| C7 | C4 | C3 | H15 | 2.8° | 0.4° |
| C4 | C7 | C11 | H17 | 1.1° | 0.1° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.7° | 0.1° |
| C16 | C15 | C14 | H18 | 178.3° | 179.9° |
| C15 | C16 | O2 | H21 | 1.0° | 89.2° |
| C12 | C13 | C14 | C15 | 1.3° | 0.3° |
| C12 | C13 | C14 | C20 | 177.5° | 179.7° |
| C12 | C13 | C20 | H6 | 91.3° | 89.8° |
| C12 | C13 | C20 | H7 | 148.7° | 30.3° |
| C12 | C13 | C20 | H8 | 28.7° | 150.3° |
| C12 | C13 | C14 | H18 | 178.7° | 179.7° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C11 | C10 | 1.9° | 0.0° |
| C7 | C8 | C9 | N1 | 1.9° | 0.0° |
| C7 | C8 | C9 | H16 | 178.1° | 180.0° |
| C8 | C7 | C11 | H17 | 178.2° | 180.0° |
| C11 | C7 | C8 | C9 | 2.4° | 0.0° |
| C7 | C11 | C10 | H17 | 180.0° | 179.9° |
| C7 | C11 | C10 | N1 | 0.8° | 0.0° |
| C7 | C11 | C10 | N4 | 179.3° | 180.0° |
| C11 | C7 | C8 | H4 | 177.5° | 179.9° |
| C8 | C9 | N1 | H16 | 180.0° | 180.0° |
| C8 | C9 | N1 | C10 | 0.8° | 0.0° |
| C15 | C14 | C13 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C20 | 178.8° | 180.0° |
| C13 | C14 | C15 | H5 | 178.3° | 180.0° |
| C14 | C13 | C20 | H6 | 91.1° | 89.9° |
| C14 | C13 | C20 | H7 | 28.8° | 150.0° |
| C14 | C13 | C20 | H8 | 148.9° | 30.0° |
| C13 | C20 | H6 | H7 | 120.0° | 120.0° |
| C13 | C20 | H6 | H8 | 120.0° | 120.0° |
| C13 | C20 | H7 | H8 | 120.0° | 120.0° |
| C20 | C13 | C14 | H18 | 1.2° | 0.0° |
| C11 | C10 | N1 | C9 | 0.2° | 0.0° |
| C11 | C10 | N1 | N4 | 178.5° | 180.0° |
| C11 | C10 | N4 | C21 | 14.5° | 180.0° |
| C11 | C10 | N4 | C24 | 170.0° | 56.3° |
| C9 | N1 | C10 | N4 | 178.8° | 180.0° |
| N1 | C9 | C8 | H4 | 178.1° | 180.0° |
| N1 | C10 | N4 | C21 | 166.9° | 0.0° |
| N1 | C10 | N4 | C24 | 8.6° | 123.7° |
| C10 | N1 | C9 | H16 | 179.1° | 180.0° |
| N1 | C10 | C11 | H17 | 179.3° | 179.9° |
| C10 | N4 | C21 | C22 | 143.0° | 177.6° |
| C10 | N4 | C21 | C24 | 175.4° | 123.8° |
| C10 | N4 | C24 | C23 | 142.8° | 177.6° |
| C10 | N4 | C21 | H9 | 96.4° | 62.4° |
| C10 | N4 | C21 | H10 | 22.5° | 57.6° |
| C10 | N4 | C24 | H13 | 96.9° | 62.5° |
| C10 | N4 | C24 | H14 | 22.5° | 57.6° |
| N4 | C10 | C11 | H17 | 0.7° | 0.0° |
| C21 | C22 | O3 | H11 | 120.0° | 119.9° |
| C21 | C22 | O3 | H12 | 120.0° | 119.9° |
| C22 | C21 | N4 | H9 | 120.5° | 120.0° |
| C22 | C21 | N4 | H10 | 120.5° | 120.0° |
| C22 | C21 | N4 | C24 | 41.5° | 58.6° |
| C21 | C22 | O3 | C23 | 58.5° | 58.7° |
| C22 | C21 | H9 | H10 | 118.4° | 120.1° |
| C21 | C22 | H11 | H12 | 120.1° | 120.1° |
| O3 | C22 | C21 | N4 | 47.0° | 56.9° |
| C22 | O3 | C23 | C24 | 59.8° | 58.7° |
| O3 | C22 | C21 | H9 | 73.5° | 63.1° |
| O3 | C22 | C21 | H10 | 167.6° | 176.8° |
| O3 | C22 | H11 | H12 | 120.1° | 120.1° |
| C22 | O3 | C23 | H25 | 60.3° | 178.6° |
| C22 | O3 | C23 | H26 | 180.0° | 61.2° |
| C21 | N4 | C24 | C23 | 41.5° | 58.6° |
| N4 | C21 | H9 | H10 | 118.4° | 120.0° |
| N4 | C21 | C22 | H11 | 72.9° | 63.0° |
| N4 | C21 | C22 | H12 | 167.0° | 176.8° |
| C21 | N4 | C24 | H13 | 78.8° | 61.3° |
| C21 | N4 | C24 | H14 | 161.8° | 178.6° |
| N4 | C24 | C23 | O3 | 48.2° | 56.8° |
| N4 | C24 | C23 | H13 | 120.3° | 119.9° |
| N4 | C24 | C23 | H14 | 120.3° | 120.0° |
| C24 | N4 | C21 | H9 | 79.0° | 61.4° |
| C24 | N4 | C21 | H10 | 162.0° | 178.6° |
| N4 | C24 | H13 | H14 | 119.0° | 120.1° |
| N4 | C24 | C23 | H25 | 72.0° | 176.7° |
| N4 | C24 | C23 | H26 | 168.4° | 63.1° |
| O3 | C23 | C24 | H25 | 120.2° | 119.9° |
| O3 | C23 | C24 | H26 | 120.2° | 120.0° |
| C23 | O3 | C22 | H11 | 61.5° | 61.2° |
| C23 | O3 | C22 | H12 | 178.5° | 178.6° |
| O3 | C23 | C24 | H13 | 72.2° | 63.1° |
| O3 | C23 | C24 | H14 | 168.5° | 176.8° |
| O3 | C23 | H25 | H26 | 119.5° | 120.1° |
| C23 | C24 | H13 | H14 | 119.0° | 120.2° |
| C24 | C23 | H25 | H26 | 119.5° | 120.1° |
| H4 | C8 | C9 | H16 | 2.0° | 0.0° |
| H5 | C15 | C14 | H18 | 1.7° | 0.1° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | C22 | H11 | 166.5° | 177.0° |
| H9 | C21 | C22 | H12 | 46.5° | 56.9° |
| H10 | C21 | C22 | H11 | 47.6° | 56.9° |
| H10 | C21 | C22 | H12 | 72.4° | 63.3° |
| H13 | C24 | C23 | H25 | 167.7° | 56.8° |
| H13 | C24 | C23 | H26 | 48.0° | 177.0° |
| H14 | C24 | C23 | H25 | 48.3° | 63.3° |
| H14 | C24 | C23 | H26 | 71.3° | 56.8° |
| H22 | C19 | H23 | H24 | 120.0° | 120.0° |
