A1EY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N25 | C27 | sing | 1.47Å | 1.48Å | |
| N25 | C23 | sing | 1.47Å | 1.48Å | |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.48Å | |
| C22 | C20 | sing | 1.51Å | 1.56Å | |
| C22 | C24 | sing | 1.53Å | 1.50Å | |
| N19 | C20 | sing | 1.35Å | 1.45Å | |
| N19 | C13 | sing | 1.47Å | 1.45Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.33Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | S16 | sing | 1.76Å | 1.69Å | Aromatic |
| C17 | C18 | doub | 1.33Å | 1.41Å | Aromatic |
| S16 | C18 | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å | |
| N25 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C6 | C5 | 119.9° | 120.3° |
| C6 | C4 | C2 | 120.3° | 120.1° |
| C6 | C4 | H1 | 119.9° | 119.9° |
| C4 | C6 | H3 | 120.1° | 119.9° |
| C6 | C5 | C3 | 120.0° | 120.1° |
| C6 | C5 | H2 | 120.0° | 120.0° |
| C5 | C6 | H3 | 120.1° | 119.9° |
| C4 | C2 | C1 | 119.8° | 119.9° |
| C2 | C4 | H1 | 119.8° | 119.9° |
| C4 | C2 | H16 | 120.1° | 120.0° |
| C5 | C3 | C1 | 120.1° | 119.9° |
| C3 | C5 | H2 | 120.0° | 120.0° |
| C5 | C3 | H21 | 120.0° | 120.0° |
| C2 | C1 | C3 | 120.0° | 119.8° |
| C2 | C1 | C7 | 120.3° | 120.1° |
| C1 | C2 | H16 | 120.1° | 120.1° |
| C3 | C1 | C7 | 119.6° | 120.1° |
| C1 | C3 | H21 | 120.0° | 120.1° |
| C1 | C7 | C8 | 119.8° | 120.1° |
| C1 | C7 | C9 | 119.9° | 120.1° |
| C8 | C7 | C9 | 120.3° | 119.7° |
| C7 | C8 | C10 | 119.9° | 119.9° |
| C7 | C8 | H4 | 120.0° | 120.0° |
| C7 | C9 | C11 | 119.8° | 119.9° |
| C7 | C9 | H22 | 120.1° | 120.1° |
| C8 | C10 | C12 | 119.9° | 120.1° |
| C10 | C8 | H4 | 120.0° | 120.1° |
| C8 | C10 | H5 | 120.0° | 120.0° |
| C27 | N25 | C23 | 112.4° | 111.2° |
| N25 | C27 | C26 | 109.1° | 109.5° |
| N25 | C27 | H19 | 109.6° | 109.5° |
| N25 | C27 | H20 | 109.6° | 109.5° |
| C27 | N25 | H24 | 108.7° | 111.0° |
| N25 | C23 | C22 | 117.8° | 109.5° |
| N25 | C23 | H17 | 107.3° | 109.5° |
| N25 | C23 | H18 | 107.3° | 109.5° |
| C23 | N25 | H24 | 108.7° | 111.0° |
| C9 | C11 | C12 | 119.9° | 120.1° |
| C9 | C11 | H14 | 120.0° | 120.0° |
| C11 | C9 | H22 | 120.1° | 120.0° |
| C27 | C26 | C24 | 113.0° | 109.3° |
| C27 | C26 | H12 | 108.6° | 109.5° |
| C27 | C26 | H13 | 108.6° | 109.5° |
| C26 | C27 | H19 | 109.6° | 109.4° |
| C26 | C27 | H20 | 109.6° | 109.5° |
| C10 | C12 | C11 | 120.1° | 120.2° |
| C10 | C12 | C13 | 120.0° | 119.9° |
| C12 | C10 | H5 | 120.0° | 119.9° |
| C23 | C22 | C20 | 107.9° | 109.5° |
| C23 | C22 | C24 | 118.2° | 109.3° |
| C23 | C22 | H9 | 108.3° | 109.6° |
| C22 | C23 | H17 | 107.4° | 109.4° |
| C22 | C23 | H18 | 107.4° | 109.4° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C12 | C11 | H14 | 120.0° | 119.9° |
| C12 | C13 | N19 | 108.7° | 109.4° |
| C12 | C13 | C14 | 111.1° | 109.4° |
| C12 | C13 | H6 | 108.5° | 109.5° |
| C26 | C24 | C22 | 117.1° | 109.1° |
| C26 | C24 | H10 | 107.5° | 109.6° |
| C26 | C24 | H11 | 107.5° | 109.5° |
| C24 | C26 | H12 | 108.6° | 109.5° |
| C24 | C26 | H13 | 108.6° | 109.5° |
| C20 | C22 | C24 | 104.9° | 109.5° |
| C22 | C20 | N19 | 122.6° | 120.0° |
| C22 | C20 | O21 | 118.7° | 120.0° |
| C20 | C22 | H9 | 108.2° | 109.4° |
| C24 | C22 | H9 | 109.0° | 109.5° |
| C22 | C24 | H10 | 107.6° | 109.5° |
| C22 | C24 | H11 | 107.5° | 109.5° |
| C20 | N19 | C13 | 116.1° | 119.9° |
| N19 | C20 | O21 | 118.8° | 120.1° |
| C20 | N19 | H23 | 121.9° | 120.0° |
| N19 | C13 | C14 | 110.4° | 109.5° |
| N19 | C13 | H6 | 109.5° | 109.5° |
| C13 | N19 | H23 | 121.9° | 120.0° |
| C13 | C14 | C15 | 127.4° | 125.2° |
| C13 | C14 | S16 | 127.0° | 125.2° |
| C14 | C13 | H6 | 108.6° | 109.5° |
| C14 | C15 | C17 | 114.8° | 115.0° |
| C15 | C14 | S16 | 105.6° | 109.5° |
| C14 | C15 | H7 | 122.6° | 122.5° |
| C15 | C17 | C18 | 113.7° | 114.9° |
| C17 | C15 | H7 | 122.6° | 122.6° |
| C15 | C17 | H8 | 123.2° | 122.6° |
| C14 | S16 | C18 | 99.6° | 91.0° |
| C17 | C18 | S16 | 106.2° | 109.6° |
| C18 | C17 | H8 | 123.1° | 122.5° |
| C17 | C18 | H15 | 126.9° | 125.2° |
| S16 | C18 | H15 | 126.9° | 125.2° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C4 | C2 | H1 | 180.0° | 179.7° |
| C4 | C6 | C5 | C3 | 0.1° | 0.0° |
| C6 | C4 | C2 | C1 | 0.4° | 0.3° |
| C4 | C6 | C5 | H2 | 179.8° | 179.7° |
| C6 | C4 | C2 | H16 | 179.7° | 179.8° |
| C5 | C6 | C4 | C2 | 0.3° | 0.1° |
| C6 | C5 | C3 | H2 | 180.0° | 179.7° |
| C6 | C5 | C3 | C1 | 0.1° | 0.3° |
| C5 | C6 | C4 | H1 | 179.7° | 179.8° |
| C6 | C5 | C3 | H21 | 180.0° | 179.7° |
| C4 | C2 | C1 | H16 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 0.3° | 0.5° |
| C4 | C2 | C1 | C7 | 179.9° | 180.0° |
| C2 | C4 | C6 | H3 | 179.7° | 180.0° |
| C5 | C3 | C1 | C2 | 0.1° | 0.5° |
| C5 | C3 | C1 | H21 | 180.0° | 180.0° |
| C5 | C3 | C1 | C7 | 179.9° | 180.0° |
| C3 | C5 | C6 | H3 | 179.9° | 180.0° |
| C2 | C1 | C3 | C7 | 179.8° | 179.4° |
| C2 | C1 | C7 | C8 | 112.6° | 179.9° |
| C2 | C1 | C7 | C9 | 67.6° | 0.3° |
| C1 | C2 | C4 | H1 | 179.6° | 180.0° |
| C2 | C1 | C3 | H21 | 179.9° | 179.4° |
| C3 | C1 | C7 | C8 | 67.2° | 0.5° |
| C3 | C1 | C7 | C9 | 112.6° | 179.7° |
| C1 | C3 | C5 | H2 | 179.9° | 180.0° |
| C3 | C1 | C2 | H16 | 179.8° | 179.6° |
| C1 | C7 | C8 | C9 | 179.9° | 179.8° |
| C1 | C7 | C8 | C10 | 179.9° | 179.7° |
| C1 | C7 | C9 | C11 | 179.9° | 179.7° |
| C1 | C7 | C8 | H4 | 0.1° | 0.2° |
| C7 | C1 | C2 | H16 | 0.1° | 0.1° |
| C7 | C1 | C3 | H21 | 0.1° | 0.0° |
| C1 | C7 | C9 | H22 | 0.1° | 0.3° |
| C7 | C8 | C10 | H4 | 180.0° | 179.9° |
| C8 | C7 | C9 | C11 | 0.0° | 0.1° |
| C7 | C8 | C10 | C12 | 0.3° | 0.0° |
| C7 | C8 | C10 | H5 | 179.7° | 180.0° |
| C8 | C7 | C9 | H22 | 180.0° | 180.0° |
| C9 | C7 | C8 | C10 | 0.0° | 0.0° |
| C7 | C9 | C11 | H22 | 180.0° | 180.0° |
| C7 | C9 | C11 | C12 | 0.3° | 0.0° |
| C9 | C7 | C8 | H4 | 179.9° | 180.0° |
| C7 | C9 | C11 | H14 | 179.8° | 179.9° |
| C8 | C10 | C12 | H5 | 180.0° | 180.0° |
| C8 | C10 | C12 | C11 | 0.6° | 0.1° |
| C8 | C10 | C12 | C13 | 179.9° | 180.0° |
| C27 | N25 | C23 | H24 | 120.4° | 124.1° |
| N25 | C27 | C26 | H19 | 119.9° | 120.0° |
| N25 | C27 | C26 | H20 | 120.0° | 120.0° |
| C27 | N25 | C23 | C22 | 24.9° | 61.8° |
| N25 | C27 | C26 | C24 | 61.5° | 59.2° |
| N25 | C27 | C26 | H12 | 178.0° | 60.8° |
| N25 | C27 | C26 | H13 | 59.0° | 179.1° |
| C27 | N25 | C23 | H17 | 146.1° | 58.2° |
| C27 | N25 | C23 | H18 | 96.3° | 178.3° |
| N25 | C27 | H19 | H20 | 120.2° | 120.0° |
| C23 | N25 | C27 | C26 | 60.1° | 61.7° |
| N25 | C23 | C22 | H17 | 121.2° | 120.0° |
| N25 | C23 | C22 | H18 | 121.2° | 120.0° |
| N25 | C23 | C22 | C20 | 108.0° | 179.1° |
| N25 | C23 | C22 | C24 | 10.6° | 59.2° |
| N25 | C23 | C22 | H9 | 135.1° | 60.9° |
| N25 | C23 | H17 | H18 | 116.2° | 120.0° |
| C23 | N25 | C27 | H19 | 59.9° | 178.3° |
| C23 | N25 | C27 | H20 | 179.9° | 58.2° |
| C9 | C11 | C12 | C10 | 0.6° | 0.1° |
| C9 | C11 | C12 | H14 | 180.0° | 179.9° |
| C9 | C11 | C12 | C13 | 179.9° | 180.0° |
| C27 | C26 | C24 | H12 | 120.5° | 119.9° |
| C27 | C26 | C24 | H13 | 120.5° | 120.0° |
| C27 | C26 | C24 | C22 | 25.6° | 57.7° |
| C27 | C26 | C24 | H10 | 95.5° | 177.6° |
| C27 | C26 | C24 | H11 | 146.7° | 62.3° |
| C27 | C26 | H12 | H13 | 118.4° | 120.1° |
| C26 | C27 | H19 | H20 | 120.1° | 120.0° |
| C26 | C27 | N25 | H24 | 60.3° | 62.4° |
| C10 | C12 | C11 | C13 | 179.3° | 179.9° |
| C10 | C12 | C13 | N19 | 46.3° | 140.0° |
| C10 | C12 | C13 | C14 | 75.4° | 100.1° |
| C12 | C10 | C8 | H4 | 179.6° | 179.9° |
| C10 | C12 | C13 | H6 | 165.3° | 20.0° |
| C10 | C12 | C11 | H14 | 179.5° | 180.0° |
| C23 | C22 | C24 | C26 | 9.6° | 57.7° |
| C23 | C22 | C20 | C24 | 126.8° | 119.8° |
| C23 | C22 | C20 | H9 | 117.0° | 120.1° |
| C23 | C22 | C24 | H9 | 124.2° | 120.1° |
| C23 | C22 | C20 | N19 | 57.0° | 60.2° |
| C23 | C22 | C20 | O21 | 122.7° | 119.8° |
| C23 | C22 | C24 | H10 | 130.8° | 177.6° |
| C23 | C22 | C24 | H11 | 111.4° | 62.2° |
| C22 | C23 | H17 | H18 | 116.2° | 120.0° |
| C22 | C23 | N25 | H24 | 95.5° | 62.4° |
| C11 | C12 | C13 | N19 | 133.0° | 39.9° |
| C11 | C12 | C13 | C14 | 105.3° | 80.1° |
| C11 | C12 | C10 | H5 | 179.4° | 179.9° |
| C11 | C12 | C13 | H6 | 14.0° | 159.9° |
| C12 | C11 | C9 | H22 | 179.7° | 180.0° |
| C12 | C13 | N19 | C20 | 103.7° | 155.0° |
| C12 | C13 | N19 | C14 | 122.1° | 119.9° |
| C12 | C13 | N19 | H6 | 118.4° | 120.0° |
| C12 | C13 | C14 | H6 | 119.3° | 120.0° |
| C12 | C13 | C14 | C15 | 15.5° | 100.0° |
| C12 | C13 | C14 | S16 | 164.2° | 80.0° |
| C13 | C12 | C10 | H5 | 0.1° | 0.1° |
| C13 | C12 | C11 | H14 | 0.2° | 0.1° |
| C12 | C13 | N19 | H23 | 76.3° | 24.9° |
| C26 | C24 | C22 | C20 | 110.5° | 177.6° |
| C26 | C24 | C22 | H10 | 121.1° | 119.9° |
| C26 | C24 | C22 | H11 | 121.1° | 119.9° |
| C26 | C24 | C22 | H9 | 133.8° | 62.4° |
| C26 | C24 | H10 | H11 | 116.5° | 120.2° |
| C24 | C26 | H12 | H13 | 118.4° | 120.1° |
| C24 | C26 | C27 | H19 | 58.4° | 179.2° |
| C24 | C26 | C27 | H20 | 178.5° | 60.8° |
| C20 | C22 | C24 | H9 | 115.7° | 120.0° |
| C22 | C20 | N19 | O21 | 179.7° | 180.0° |
| C22 | C20 | N19 | C13 | 179.6° | 180.0° |
| C20 | C22 | C24 | H10 | 10.6° | 62.5° |
| C20 | C22 | C24 | H11 | 128.4° | 57.7° |
| C20 | C22 | C23 | H17 | 130.9° | 59.1° |
| C20 | C22 | C23 | H18 | 13.2° | 60.9° |
| C22 | C20 | N19 | H23 | 0.4° | 0.0° |
| C24 | C22 | C20 | N19 | 176.2° | 180.0° |
| C24 | C22 | C20 | O21 | 4.1° | 0.0° |
| C22 | C24 | H10 | H11 | 116.5° | 120.2° |
| C22 | C24 | C26 | H12 | 146.2° | 62.3° |
| C22 | C24 | C26 | H13 | 94.9° | 177.6° |
| C24 | C22 | C23 | H17 | 110.6° | 60.8° |
| C24 | C22 | C23 | H18 | 131.8° | 179.2° |
| C20 | N19 | C13 | H23 | 180.0° | 179.9° |
| C20 | N19 | C13 | C14 | 134.2° | 85.0° |
| C20 | N19 | C13 | H6 | 14.7° | 35.0° |
| N19 | C20 | C22 | H9 | 60.0° | 59.9° |
| C13 | N19 | C20 | O21 | 0.2° | 0.0° |
| N19 | C13 | C14 | H6 | 120.1° | 120.1° |
| N19 | C13 | C14 | C15 | 105.2° | 140.1° |
| N19 | C13 | C14 | S16 | 75.1° | 39.9° |
| O21 | C20 | C22 | H9 | 120.3° | 120.1° |
| O21 | C20 | N19 | H23 | 179.8° | 180.0° |
| C13 | C14 | C15 | S16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C13 | C14 | S16 | C18 | 179.9° | 180.0° |
| C13 | C14 | C15 | H7 | 0.0° | 0.3° |
| C14 | C13 | N19 | H23 | 45.9° | 95.0° |
| C14 | C15 | C17 | H7 | 180.0° | 179.7° |
| C14 | C15 | C17 | C18 | 0.1° | 0.0° |
| C15 | C14 | S16 | C18 | 0.1° | 0.0° |
| C15 | C14 | C13 | H6 | 134.8° | 20.0° |
| C14 | C15 | C17 | H8 | 179.9° | 180.0° |
| C17 | C15 | C14 | S16 | 0.2° | 0.0° |
| C15 | C17 | C18 | H8 | 180.0° | 180.0° |
| C15 | C17 | C18 | S16 | 0.0° | 0.0° |
| C15 | C17 | C18 | H15 | 180.0° | 180.0° |
| C14 | S16 | C18 | C17 | 0.1° | 0.0° |
| S16 | C14 | C13 | H6 | 45.0° | 160.0° |
| S16 | C14 | C15 | H7 | 179.8° | 179.7° |
| C14 | S16 | C18 | H15 | 179.9° | 180.0° |
| C17 | C18 | S16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C15 | H7 | 179.9° | 179.7° |
| S16 | C18 | C17 | H8 | 180.0° | 180.0° |
| H1 | C4 | C6 | H3 | 0.3° | 0.3° |
| H1 | C4 | C2 | H16 | 0.3° | 0.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.3° |
| H2 | C5 | C3 | H21 | 0.1° | 0.0° |
| H4 | C8 | C10 | H5 | 0.4° | 0.0° |
| H6 | C13 | N19 | H23 | 165.4° | 144.9° |
| H7 | C15 | C17 | H8 | 0.1° | 0.3° |
| H8 | C17 | C18 | H15 | 0.0° | 0.0° |
| H9 | C22 | C24 | H10 | 105.1° | 57.5° |
| H9 | C22 | C24 | H11 | 12.7° | 177.7° |
| H9 | C22 | C23 | H17 | 13.9° | 179.2° |
| H9 | C22 | C23 | H18 | 103.7° | 59.2° |
| H10 | C24 | C26 | H12 | 25.0° | 57.6° |
| H10 | C24 | C26 | H13 | 144.0° | 62.4° |
| H11 | C24 | C26 | H12 | 92.8° | 177.8° |
| H11 | C24 | C26 | H13 | 26.2° | 57.7° |
| H12 | C26 | C27 | H19 | 62.1° | 59.2° |
| H12 | C26 | C27 | H20 | 58.0° | 179.2° |
| H13 | C26 | C27 | H19 | 178.9° | 60.9° |
| H13 | C26 | C27 | H20 | 61.0° | 59.2° |
| H14 | C11 | C9 | H22 | 0.2° | 0.0° |
| H17 | C23 | N25 | H24 | 25.7° | 177.7° |
| H18 | C23 | N25 | H24 | 143.3° | 57.6° |
| H19 | C27 | N25 | H24 | 179.7° | 57.6° |
| H20 | C27 | N25 | H24 | 59.6° | 177.6° |
