A1EOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C7 | sing | 1.71Å | 1.76Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C8 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.41Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.38Å | |
| C7 | N2 | sing | 1.39Å | 1.37Å | |
| C7 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.52Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O2 | C19 | sing | 1.43Å | 1.42Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C22 | C19 | sing | 1.54Å | 1.53Å | |
| C22 | C21 | sing | 1.54Å | 1.55Å | |
| C19 | C20 | sing | 1.54Å | 1.53Å | |
| C21 | C20 | sing | 1.54Å | 1.55Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N3 | 123.1° | 121.1° |
| C9 | C10 | C11 | 119.7° | 119.2° |
| C9 | C10 | H10 | 120.1° | 120.4° |
| C10 | C9 | H9 | 118.4° | 119.5° |
| C9 | N3 | C8 | 118.5° | 122.0° |
| N3 | C9 | H9 | 118.4° | 119.5° |
| C10 | C11 | C13 | 119.2° | 120.9° |
| C10 | C11 | C12 | 117.4° | 118.2° |
| C11 | C10 | H10 | 120.2° | 120.4° |
| N3 | C8 | C12 | 121.8° | 120.6° |
| N3 | C8 | N2 | 115.8° | 119.7° |
| C15 | C14 | C13 | 121.2° | 119.8° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H12 | 120.0° | 120.0° |
| C15 | C14 | H11 | 119.4° | 120.1° |
| C14 | C13 | C11 | 120.6° | 120.1° |
| C14 | C13 | C18 | 117.7° | 119.8° |
| C13 | C14 | H11 | 119.4° | 120.1° |
| C6 | S1 | C7 | 85.8° | 90.3° |
| S1 | C6 | C1 | 122.5° | 126.1° |
| S1 | C6 | C5 | 113.0° | 108.7° |
| S1 | C7 | N2 | 124.3° | 125.0° |
| S1 | C7 | N1 | 114.6° | 110.1° |
| C6 | C1 | C2 | 111.3° | 108.6° |
| C1 | C6 | C5 | 124.5° | 125.2° |
| C6 | C1 | H1 | 109.0° | 109.6° |
| C6 | C1 | H2 | 109.0° | 109.6° |
| C1 | C2 | C3 | 113.2° | 109.0° |
| C2 | C1 | H1 | 109.0° | 109.6° |
| C2 | C1 | H2 | 109.0° | 109.6° |
| C1 | C2 | H4 | 108.5° | 109.6° |
| C1 | C2 | H3 | 108.5° | 109.5° |
| C15 | C16 | C17 | 119.8° | 120.2° |
| C16 | C15 | H12 | 120.0° | 119.9° |
| C15 | C16 | H13 | 120.1° | 119.9° |
| C13 | C11 | C12 | 123.0° | 120.9° |
| C11 | C13 | C18 | 121.7° | 120.1° |
| C11 | C12 | C8 | 119.2° | 118.9° |
| C11 | C12 | O2 | 120.7° | 120.5° |
| C13 | C18 | C17 | 120.9° | 119.9° |
| C13 | C18 | H15 | 119.5° | 120.0° |
| C6 | C5 | N1 | 114.7° | 113.2° |
| C6 | C5 | C4 | 121.2° | 122.7° |
| C2 | C3 | C4 | 109.3° | 109.4° |
| C3 | C2 | H4 | 108.5° | 109.6° |
| C3 | C2 | H3 | 108.5° | 109.6° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C12 | C8 | N2 | 122.4° | 119.7° |
| C8 | C12 | O2 | 119.9° | 120.6° |
| C8 | N2 | C7 | 128.8° | 120.0° |
| C8 | N2 | H8 | 115.6° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H14 | 119.8° | 119.9° |
| C17 | C16 | H13 | 120.1° | 119.9° |
| C12 | O2 | C19 | 118.9° | 117.0° |
| N2 | C7 | N1 | 121.1° | 124.9° |
| C7 | N2 | H8 | 115.6° | 120.0° |
| C7 | N1 | C5 | 111.6° | 117.7° |
| C18 | C17 | H14 | 119.9° | 120.0° |
| C17 | C18 | H15 | 119.5° | 120.1° |
| N1 | C5 | C4 | 124.1° | 124.1° |
| C5 | C4 | C3 | 110.9° | 108.8° |
| C5 | C4 | O1 | 110.0° | 109.6° |
| C5 | C4 | H7 | 108.7° | 109.6° |
| C3 | C4 | O1 | 109.2° | 109.6° |
| C3 | C4 | H7 | 108.4° | 109.6° |
| C4 | C3 | H5 | 109.5° | 109.4° |
| C4 | C3 | H6 | 109.5° | 109.5° |
| O2 | C19 | C22 | 113.2° | 113.6° |
| O2 | C19 | C20 | 116.0° | 113.6° |
| O2 | C19 | H17 | 113.5° | 112.9° |
| O1 | C4 | H7 | 109.7° | 109.6° |
| C4 | O1 | H16 | 109.5° | 114.0° |
| C19 | C22 | C21 | 87.3° | 87.1° |
| C22 | C19 | C20 | 88.2° | 87.0° |
| C19 | C22 | H22 | 114.7° | 113.6° |
| C19 | C22 | H23 | 114.7° | 113.6° |
| C22 | C19 | H17 | 111.8° | 113.6° |
| C22 | C21 | C20 | 86.6° | 87.1° |
| C22 | C21 | H21 | 114.8° | 113.6° |
| C22 | C21 | H20 | 114.8° | 113.7° |
| C21 | C22 | H22 | 114.7° | 113.5° |
| C21 | C22 | H23 | 114.7° | 113.7° |
| C19 | C20 | C21 | 87.5° | 87.2° |
| C19 | C20 | H19 | 114.6° | 113.6° |
| C19 | C20 | H18 | 114.7° | 113.6° |
| C20 | C19 | H17 | 111.8° | 113.7° |
| C21 | C20 | H19 | 114.7° | 113.6° |
| C21 | C20 | H18 | 114.6° | 113.6° |
| C20 | C21 | H21 | 114.9° | 113.6° |
| C20 | C21 | H20 | 114.9° | 113.7° |
| H19 | C20 | H18 | 109.5° | 112.9° |
| H21 | C21 | H20 | 109.5° | 112.8° |
| H22 | C22 | H23 | 109.5° | 112.9° |
| H1 | C1 | H2 | 109.5° | 109.8° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N3 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | N3 | C8 | 0.8° | 0.0° |
| C9 | C10 | C11 | C13 | 177.9° | 180.0° |
| C9 | C10 | C11 | C12 | 4.1° | 0.0° |
| N3 | C9 | C10 | C11 | 2.1° | 0.0° |
| C9 | N3 | C8 | C12 | 1.7° | 0.0° |
| C9 | N3 | C8 | N2 | 179.5° | 180.0° |
| N3 | C9 | C10 | H10 | 177.9° | 180.0° |
| C10 | C11 | C13 | C14 | 37.8° | 130.2° |
| C10 | C11 | C13 | C12 | 173.4° | 180.0° |
| C10 | C11 | C13 | C18 | 140.8° | 50.0° |
| C10 | C11 | C12 | C8 | 5.0° | 0.1° |
| C10 | C11 | C12 | O2 | 179.9° | 179.9° |
| C11 | C10 | C9 | H9 | 178.0° | 180.0° |
| N3 | C8 | C12 | C11 | 3.9° | 0.1° |
| N3 | C8 | C12 | N2 | 177.6° | 179.9° |
| N3 | C8 | C12 | O2 | 179.1° | 179.9° |
| N3 | C8 | N2 | C7 | 18.5° | 0.0° |
| C8 | N3 | C9 | H9 | 179.2° | 180.0° |
| N3 | C8 | N2 | H8 | 161.5° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C15 | C14 | C13 | C11 | 179.5° | 179.8° |
| C15 | C14 | C13 | C18 | 1.8° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | H13 | 179.8° | 179.7° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C13 | C11 | C18 | 178.6° | 179.8° |
| C14 | C13 | C11 | C12 | 135.6° | 49.8° |
| C14 | C13 | C18 | C17 | 1.7° | 0.2° |
| C13 | C14 | C15 | H12 | 178.9° | 179.7° |
| C14 | C13 | C18 | H15 | 178.3° | 179.7° |
| S1 | C6 | C1 | C5 | 179.6° | 180.0° |
| S1 | C6 | C1 | C2 | 167.4° | 163.9° |
| C6 | S1 | C7 | N2 | 177.0° | 179.9° |
| C6 | S1 | C7 | N1 | 2.6° | 0.1° |
| S1 | C6 | C5 | N1 | 6.7° | 0.0° |
| S1 | C6 | C5 | C4 | 171.2° | 179.9° |
| S1 | C6 | C1 | H1 | 47.1° | 44.1° |
| S1 | C6 | C1 | H2 | 72.3° | 76.4° |
| C7 | S1 | C6 | C1 | 174.6° | 179.9° |
| C7 | S1 | C6 | C5 | 5.1° | 0.0° |
| S1 | C7 | N2 | C8 | 3.0° | 0.1° |
| S1 | C7 | N2 | N1 | 179.6° | 179.9° |
| S1 | C7 | N1 | C5 | 0.5° | 0.1° |
| S1 | C7 | N2 | H8 | 177.0° | 179.9° |
| C6 | C1 | C2 | H1 | 120.3° | 119.7° |
| C6 | C1 | C2 | H2 | 120.3° | 119.7° |
| C6 | C1 | C2 | C3 | 38.9° | 49.3° |
| C1 | C6 | C5 | N1 | 172.9° | 180.0° |
| C1 | C6 | C5 | C4 | 9.2° | 0.1° |
| C6 | C1 | H1 | H2 | 119.2° | 120.4° |
| C6 | C1 | C2 | H4 | 81.7° | 70.6° |
| C6 | C1 | C2 | H3 | 159.4° | 169.2° |
| C2 | C1 | C6 | C5 | 13.0° | 16.1° |
| C1 | C2 | C3 | H4 | 120.6° | 119.9° |
| C1 | C2 | C3 | H3 | 120.6° | 119.8° |
| C1 | C2 | C3 | C4 | 60.6° | 70.3° |
| C2 | C1 | H1 | H2 | 119.1° | 120.5° |
| C1 | C2 | H4 | H3 | 118.3° | 120.2° |
| C1 | C2 | C3 | H5 | 179.4° | 49.6° |
| C1 | C2 | C3 | H6 | 59.4° | 169.7° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| C16 | C15 | C14 | H11 | 178.9° | 180.0° |
| C13 | C11 | C12 | C8 | 178.5° | 180.0° |
| C13 | C11 | C12 | O2 | 6.3° | 0.0° |
| C11 | C13 | C18 | C17 | 179.7° | 180.0° |
| C13 | C11 | C10 | H10 | 2.1° | 0.1° |
| C11 | C13 | C14 | H11 | 0.5° | 0.2° |
| C11 | C13 | C18 | H15 | 0.3° | 0.1° |
| C12 | C11 | C13 | C18 | 45.8° | 130.0° |
| C11 | C12 | C8 | O2 | 175.2° | 180.0° |
| C11 | C12 | C8 | N2 | 178.4° | 180.0° |
| C11 | C12 | O2 | C19 | 114.1° | 90.0° |
| C12 | C11 | C10 | H10 | 175.9° | 180.0° |
| C13 | C18 | C17 | C16 | 0.8° | 0.5° |
| C13 | C18 | C17 | H15 | 180.0° | 179.9° |
| C13 | C18 | C17 | H14 | 179.2° | 180.0° |
| C18 | C13 | C14 | H11 | 178.2° | 180.0° |
| C6 | C5 | N1 | C7 | 4.6° | 0.1° |
| C6 | C5 | N1 | C4 | 177.8° | 179.9° |
| C6 | C5 | C4 | C3 | 29.4° | 17.4° |
| C6 | C5 | C4 | O1 | 150.2° | 137.3° |
| C6 | C5 | C4 | H7 | 89.6° | 102.4° |
| C5 | C6 | C1 | H1 | 133.2° | 135.8° |
| C5 | C6 | C1 | H2 | 107.3° | 103.6° |
| C2 | C3 | C4 | C5 | 53.8° | 51.1° |
| C2 | C3 | C4 | H5 | 120.0° | 120.0° |
| C2 | C3 | C4 | H6 | 120.0° | 119.9° |
| C2 | C3 | C4 | O1 | 175.1° | 171.0° |
| C2 | C3 | C4 | H7 | 65.4° | 68.6° |
| C3 | C2 | C1 | H1 | 159.1° | 169.0° |
| C3 | C2 | C1 | H2 | 81.4° | 70.4° |
| C3 | C2 | H4 | H3 | 118.3° | 120.3° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C12 | C8 | N2 | C7 | 159.3° | 179.9° |
| C8 | C12 | O2 | C19 | 70.8° | 90.0° |
| C12 | C8 | N2 | H8 | 20.7° | 0.1° |
| N2 | C8 | C12 | O2 | 3.3° | 0.0° |
| C8 | N2 | C7 | H8 | 180.0° | 180.0° |
| C8 | N2 | C7 | N1 | 177.5° | 179.9° |
| C16 | C17 | C18 | H14 | 180.0° | 179.5° |
| C17 | C16 | C15 | H12 | 179.8° | 180.0° |
| C16 | C17 | C18 | H15 | 179.2° | 179.4° |
| C12 | O2 | C19 | C22 | 85.8° | 150.0° |
| C12 | O2 | C19 | C20 | 174.4° | 112.6° |
| C12 | O2 | C19 | H17 | 43.0° | 18.8° |
| N2 | C7 | N1 | C5 | 179.9° | 180.0° |
| C7 | N1 | C5 | C4 | 173.2° | 180.0° |
| N1 | C7 | N2 | H8 | 2.5° | 0.1° |
| C18 | C17 | C16 | H13 | 179.9° | 179.5° |
| N1 | C5 | C4 | C3 | 152.9° | 162.5° |
| N1 | C5 | C4 | O1 | 32.1° | 42.6° |
| N1 | C5 | C4 | H7 | 88.1° | 77.7° |
| C5 | C4 | C3 | O1 | 121.3° | 119.8° |
| C5 | C4 | C3 | H7 | 119.2° | 119.8° |
| C5 | C4 | O1 | H7 | 119.5° | 120.3° |
| C5 | C4 | C3 | H5 | 173.8° | 68.9° |
| C5 | C4 | C3 | H6 | 66.1° | 171.1° |
| C5 | C4 | O1 | H16 | 180.0° | 60.3° |
| C3 | C4 | O1 | H7 | 118.7° | 120.4° |
| C4 | C3 | C2 | H4 | 59.9° | 49.5° |
| C4 | C3 | C2 | H3 | 178.8° | 169.9° |
| C4 | C3 | H5 | H6 | 120.1° | 120.1° |
| C3 | C4 | O1 | H16 | 58.1° | 179.6° |
| O2 | C19 | C22 | C20 | 117.6° | 114.5° |
| O2 | C19 | C22 | H17 | 129.6° | 130.9° |
| O2 | C19 | C22 | C21 | 141.8° | 89.1° |
| O2 | C19 | C20 | H17 | 132.2° | 131.0° |
| O2 | C19 | C20 | C21 | 139.3° | 89.1° |
| O2 | C19 | C20 | H19 | 104.7° | 25.5° |
| O2 | C19 | C20 | H18 | 23.2° | 156.3° |
| O2 | C19 | C22 | H22 | 25.8° | 156.4° |
| O2 | C19 | C22 | H23 | 102.2° | 25.5° |
| O1 | C4 | C3 | H5 | 64.9° | 51.0° |
| O1 | C4 | C3 | H6 | 55.2° | 69.1° |
| C19 | C22 | C21 | H22 | 116.0° | 114.5° |
| C19 | C22 | C21 | H23 | 116.0° | 114.6° |
| C22 | C19 | C20 | H17 | 112.8° | 114.6° |
| C19 | C22 | C21 | C20 | 23.9° | 25.3° |
| C22 | C19 | C20 | H19 | 140.3° | 140.0° |
| C22 | C19 | C20 | H18 | 91.8° | 89.3° |
| C19 | C22 | C21 | H21 | 139.8° | 139.9° |
| C19 | C22 | C21 | H20 | 92.0° | 89.3° |
| C19 | C22 | H22 | H23 | 130.6° | 131.3° |
| C22 | C21 | C20 | H21 | 115.9° | 114.6° |
| C22 | C21 | C20 | H20 | 115.9° | 114.7° |
| C22 | C21 | C20 | H19 | 139.9° | 140.0° |
| C22 | C21 | C20 | H18 | 92.2° | 89.2° |
| C22 | C21 | H21 | H20 | 130.9° | 131.3° |
| C21 | C22 | H22 | H23 | 130.5° | 131.3° |
| C21 | C22 | C19 | H17 | 88.6° | 140.0° |
| C19 | C20 | C21 | H19 | 116.0° | 114.6° |
| C19 | C20 | C21 | H18 | 116.1° | 114.6° |
| C19 | C20 | H19 | H18 | 130.5° | 131.1° |
| C19 | C20 | C21 | H21 | 139.8° | 139.9° |
| C19 | C20 | C21 | H20 | 92.0° | 89.3° |
| C20 | C19 | C22 | H22 | 91.8° | 89.1° |
| C20 | C19 | C22 | H23 | 140.2° | 140.0° |
| C21 | C20 | H19 | H18 | 130.5° | 131.2° |
| C20 | C21 | H21 | H20 | 130.9° | 131.2° |
| C20 | C21 | C22 | H22 | 92.2° | 89.2° |
| C20 | C21 | C22 | H23 | 139.9° | 139.9° |
| C21 | C20 | C19 | H17 | 88.5° | 139.9° |
| H7 | C4 | C3 | H5 | 54.6° | 171.4° |
| H7 | C4 | C3 | H6 | 174.6° | 51.3° |
| H7 | C4 | O1 | H16 | 60.5° | 60.0° |
| H10 | C10 | C9 | H9 | 2.1° | 0.0° |
| H12 | C15 | C14 | H11 | 1.1° | 0.3° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
| H14 | C17 | C16 | H13 | 0.1° | 0.0° |
| H14 | C17 | C18 | H15 | 0.8° | 0.0° |
| H19 | C20 | C21 | H21 | 104.2° | 105.5° |
| H19 | C20 | C21 | H20 | 24.1° | 25.3° |
| H19 | C20 | C19 | H17 | 27.5° | 105.5° |
| H18 | C20 | C21 | H21 | 23.7° | 25.4° |
| H18 | C20 | C21 | H20 | 151.9° | 156.2° |
| H18 | C20 | C19 | H17 | 155.4° | 25.3° |
| H21 | C21 | C22 | H22 | 23.7° | 25.4° |
| H21 | C21 | C22 | H23 | 104.2° | 105.5° |
| H20 | C21 | C22 | H22 | 151.9° | 156.2° |
| H20 | C21 | C22 | H23 | 24.0° | 25.3° |
| H22 | C22 | C19 | H17 | 155.4° | 25.5° |
| H23 | C22 | C19 | H17 | 27.4° | 105.4° |
| H1 | C1 | C2 | H4 | 38.6° | 49.1° |
| H1 | C1 | C2 | H3 | 80.3° | 71.1° |
| H2 | C1 | C2 | H4 | 158.0° | 169.7° |
| H2 | C1 | C2 | H3 | 39.1° | 49.4° |
| H4 | C2 | C3 | H5 | 60.1° | 169.5° |
| H4 | C2 | C3 | H6 | 179.9° | 70.5° |
| H3 | C2 | C3 | H5 | 58.8° | 70.2° |
| H3 | C2 | C3 | H6 | 61.2° | 49.9° |
