A1EAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N05 | sing | 1.40Å | 1.47Å | |
| C13 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N06 | sing | 1.40Å | 1.48Å | |
| C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N05 | N06 | sing | 1.40Å | 1.51Å | |
| N05 | C09 | sing | 1.35Å | 1.41Å | |
| N06 | C10 | sing | 1.35Å | 1.41Å | |
| C09 | O02 | doub | 1.21Å | 1.25Å | |
| C09 | C07 | sing | 1.51Å | 1.51Å | |
| C10 | C07 | sing | 1.52Å | 1.50Å | |
| C10 | O03 | doub | 1.21Å | 1.25Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C08 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | S01 | sing | 1.81Å | 1.93Å | |
| S01 | O04 | doub | 1.42Å | 1.47Å | |
| S01 | C18 | sing | 1.76Å | 1.96Å | |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C19 | C14 | 121.2° | 120.0° |
| C19 | C23 | C21 | 117.4° | 120.2° |
| C23 | C19 | H10 | 119.4° | 120.0° |
| C19 | C23 | H14 | 121.3° | 119.9° |
| C19 | C14 | C12 | 122.7° | 119.9° |
| C19 | C14 | H6 | 118.6° | 120.0° |
| C14 | C19 | H10 | 119.4° | 119.9° |
| C23 | C21 | C16 | 120.9° | 120.0° |
| C23 | C21 | H12 | 119.5° | 120.0° |
| C21 | C23 | H14 | 121.3° | 119.9° |
| C15 | C20 | C24 | 121.3° | 120.1° |
| C20 | C15 | C13 | 122.7° | 120.0° |
| C20 | C15 | H7 | 118.6° | 120.1° |
| C15 | C20 | H11 | 119.3° | 120.0° |
| C20 | C24 | C22 | 117.5° | 120.1° |
| C24 | C20 | H11 | 119.3° | 119.9° |
| C20 | C24 | H15 | 121.2° | 119.9° |
| C14 | C12 | C16 | 114.7° | 119.9° |
| C14 | C12 | N05 | 123.4° | 120.0° |
| C12 | C14 | H6 | 118.7° | 120.1° |
| C21 | C16 | C12 | 123.0° | 120.0° |
| C21 | C16 | H8 | 118.5° | 120.0° |
| C16 | C21 | H12 | 119.5° | 120.0° |
| C15 | C13 | C17 | 114.2° | 119.8° |
| C15 | C13 | N06 | 123.8° | 120.1° |
| C13 | C15 | H7 | 118.7° | 120.0° |
| C24 | C22 | C17 | 120.7° | 120.1° |
| C24 | C22 | H13 | 119.6° | 120.0° |
| C22 | C24 | H15 | 121.3° | 119.9° |
| C16 | C12 | N05 | 121.9° | 120.1° |
| C12 | C16 | H8 | 118.5° | 120.1° |
| C12 | N05 | N06 | 126.4° | 124.1° |
| C12 | N05 | C09 | 128.8° | 124.3° |
| C17 | C13 | N06 | 122.0° | 120.1° |
| C13 | C17 | C22 | 123.6° | 119.9° |
| C13 | C17 | H9 | 118.2° | 120.0° |
| C13 | N06 | N05 | 127.6° | 124.2° |
| C13 | N06 | C10 | 128.4° | 124.2° |
| C22 | C17 | H9 | 118.2° | 120.1° |
| C17 | C22 | H13 | 119.7° | 120.0° |
| N06 | N05 | C09 | 104.8° | 111.6° |
| N05 | N06 | C10 | 104.1° | 111.6° |
| N05 | C09 | O02 | 122.9° | 126.8° |
| N05 | C09 | C07 | 118.1° | 106.3° |
| N06 | C10 | C07 | 118.9° | 106.3° |
| N06 | C10 | O03 | 121.4° | 126.9° |
| O02 | C09 | C07 | 119.0° | 126.8° |
| C09 | C07 | C10 | 94.1° | 104.1° |
| C09 | C07 | C08 | 117.7° | 110.5° |
| C09 | C07 | H1 | 108.6° | 110.6° |
| C07 | C10 | O03 | 119.7° | 126.8° |
| C10 | C07 | C08 | 118.8° | 110.5° |
| C10 | C07 | H1 | 108.7° | 110.5° |
| C07 | C08 | C11 | 117.5° | 109.5° |
| C08 | C07 | H1 | 107.9° | 110.5° |
| C07 | C08 | H2 | 107.4° | 109.4° |
| C07 | C08 | H3 | 107.4° | 109.5° |
| C08 | C11 | S01 | 110.6° | 109.5° |
| C11 | C08 | H2 | 107.4° | 109.4° |
| C11 | C08 | H3 | 107.4° | 109.5° |
| C08 | C11 | H4 | 109.2° | 109.4° |
| C08 | C11 | H5 | 109.2° | 109.5° |
| C11 | S01 | O04 | 111.7° | 109.5° |
| C11 | S01 | C18 | 129.6° | 103.0° |
| S01 | C11 | H4 | 109.2° | 109.5° |
| S01 | C11 | H5 | 109.2° | 109.5° |
| O04 | S01 | C18 | 118.6° | 103.0° |
| S01 | C18 | C25 | 112.2° | 120.0° |
| S01 | C18 | C26 | 132.0° | 120.0° |
| C27 | C25 | C18 | 122.9° | 120.0° |
| C25 | C27 | C29 | 119.9° | 120.0° |
| C27 | C25 | H16 | 118.5° | 120.0° |
| C25 | C27 | H18 | 120.0° | 120.0° |
| C25 | C18 | C26 | 115.7° | 120.0° |
| C18 | C25 | H16 | 118.6° | 120.0° |
| C27 | C29 | C28 | 118.5° | 119.9° |
| C29 | C27 | H18 | 120.0° | 120.0° |
| C27 | C29 | H20 | 120.7° | 120.0° |
| C18 | C26 | C28 | 122.4° | 120.0° |
| C18 | C26 | H17 | 118.8° | 120.0° |
| C29 | C28 | C26 | 120.5° | 120.0° |
| C29 | C28 | H19 | 119.7° | 119.9° |
| C28 | C29 | H20 | 120.8° | 120.1° |
| C28 | C26 | H17 | 118.8° | 120.0° |
| C26 | C28 | H19 | 119.8° | 120.0° |
| H2 | C08 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C19 | C14 | H10 | 180.0° | 179.8° |
| C19 | C23 | C21 | H14 | 180.0° | 179.7° |
| C23 | C19 | C14 | C12 | 0.5° | 0.0° |
| C19 | C23 | C21 | C16 | 0.3° | 0.3° |
| C23 | C19 | C14 | H6 | 179.5° | 180.0° |
| C19 | C23 | C21 | H12 | 179.7° | 179.7° |
| C14 | C19 | C23 | C21 | 0.3° | 0.2° |
| C19 | C14 | C12 | H6 | 180.0° | 180.0° |
| C19 | C14 | C12 | C16 | 1.1° | 0.3° |
| C19 | C14 | C12 | N05 | 179.0° | 180.0° |
| C14 | C19 | C23 | H14 | 179.8° | 180.0° |
| C23 | C21 | C16 | H12 | 180.0° | 180.0° |
| C23 | C21 | C16 | C12 | 0.3° | 0.1° |
| C23 | C21 | C16 | H8 | 179.6° | 179.9° |
| C21 | C23 | C19 | H10 | 179.7° | 180.0° |
| C15 | C20 | C24 | H11 | 180.0° | 179.9° |
| C20 | C15 | C13 | H7 | 180.0° | 179.9° |
| C15 | C20 | C24 | C22 | 0.1° | 0.2° |
| C20 | C15 | C13 | C17 | 0.5° | 0.0° |
| C20 | C15 | C13 | N06 | 179.5° | 179.8° |
| C15 | C20 | C24 | H15 | 179.9° | 180.0° |
| C24 | C20 | C15 | C13 | 0.3° | 0.0° |
| C20 | C24 | C22 | H15 | 180.0° | 179.8° |
| C20 | C24 | C22 | C17 | 0.1° | 0.4° |
| C24 | C20 | C15 | H7 | 179.7° | 180.0° |
| C20 | C24 | C22 | H13 | 179.9° | 179.9° |
| C14 | C12 | C16 | C21 | 1.0° | 0.2° |
| C14 | C12 | C16 | N05 | 178.0° | 179.7° |
| C14 | C12 | N05 | N06 | 117.0° | 130.9° |
| C14 | C12 | N05 | C09 | 64.7° | 49.2° |
| C14 | C12 | C16 | H8 | 179.0° | 179.7° |
| C12 | C14 | C19 | H10 | 179.5° | 179.8° |
| C21 | C16 | C12 | H8 | 180.0° | 179.9° |
| C21 | C16 | C12 | N05 | 179.0° | 180.0° |
| C16 | C21 | C23 | H14 | 179.7° | 180.0° |
| C15 | C13 | C17 | N06 | 179.0° | 179.8° |
| C15 | C13 | C17 | C22 | 0.6° | 0.2° |
| C15 | C13 | N06 | N05 | 51.6° | 131.1° |
| C15 | C13 | N06 | C10 | 127.8° | 48.9° |
| C15 | C13 | C17 | H9 | 179.4° | 179.8° |
| C13 | C15 | C20 | H11 | 179.7° | 179.9° |
| C24 | C22 | C17 | C13 | 0.4° | 0.4° |
| C24 | C22 | C17 | H13 | 180.0° | 179.7° |
| C24 | C22 | C17 | H9 | 179.6° | 179.6° |
| C22 | C24 | C20 | H11 | 179.9° | 179.9° |
| C16 | C12 | N05 | N06 | 65.2° | 49.4° |
| C16 | C12 | N05 | C09 | 113.2° | 130.5° |
| C16 | C12 | C14 | H6 | 178.9° | 179.8° |
| C12 | C16 | C21 | H12 | 179.6° | 179.9° |
| C12 | N05 | N06 | C13 | 1.3° | 0.1° |
| C12 | N05 | N06 | C09 | 178.7° | 180.0° |
| C12 | N05 | N06 | C10 | 179.1° | 179.9° |
| C12 | N05 | C09 | O02 | 1.0° | 0.0° |
| C12 | N05 | C09 | C07 | 178.2° | 180.0° |
| N05 | C12 | C14 | H6 | 1.0° | 0.0° |
| N05 | C12 | C16 | H8 | 1.0° | 0.1° |
| C13 | C17 | C22 | H9 | 180.0° | 180.0° |
| C17 | C13 | N06 | N05 | 129.4° | 49.2° |
| C17 | C13 | N06 | C10 | 51.1° | 130.8° |
| C17 | C13 | C15 | H7 | 179.5° | 179.9° |
| C13 | C17 | C22 | H13 | 179.7° | 179.9° |
| N06 | C13 | C17 | C22 | 179.6° | 179.9° |
| C13 | N06 | N05 | C10 | 179.5° | 180.0° |
| C13 | N06 | N05 | C09 | 180.0° | 180.0° |
| C13 | N06 | C10 | C07 | 179.2° | 179.9° |
| C13 | N06 | C10 | O03 | 0.6° | 0.1° |
| N06 | C13 | C15 | H7 | 0.5° | 0.3° |
| N06 | C13 | C17 | H9 | 0.4° | 0.0° |
| C17 | C22 | C24 | H15 | 179.9° | 179.8° |
| N06 | N05 | C09 | O02 | 179.7° | 180.0° |
| N06 | N05 | C09 | C07 | 0.5° | 0.0° |
| N05 | N06 | C10 | C07 | 1.2° | 0.1° |
| N05 | N06 | C10 | O03 | 179.9° | 179.9° |
| C09 | N05 | N06 | C10 | 0.4° | 0.0° |
| N05 | C09 | O02 | C07 | 179.2° | 180.0° |
| N05 | C09 | C07 | C10 | 1.0° | 0.1° |
| N05 | C09 | C07 | C08 | 126.8° | 118.6° |
| N05 | C09 | C07 | H1 | 110.3° | 118.8° |
| N06 | C10 | C07 | C09 | 1.4° | 0.1° |
| N06 | C10 | C07 | O03 | 178.7° | 180.0° |
| N06 | C10 | C07 | C08 | 126.3° | 118.6° |
| N06 | C10 | C07 | H1 | 109.9° | 118.8° |
| O02 | C09 | C07 | C10 | 179.7° | 179.9° |
| O02 | C09 | C07 | C08 | 54.0° | 61.4° |
| O02 | C09 | C07 | H1 | 68.9° | 61.2° |
| C09 | C07 | C10 | C08 | 124.9° | 118.7° |
| C09 | C07 | C10 | H1 | 111.3° | 118.8° |
| C09 | C07 | C10 | O03 | 180.0° | 179.9° |
| C09 | C07 | C08 | H1 | 123.3° | 122.7° |
| C09 | C07 | C08 | C11 | 170.1° | 176.9° |
| C09 | C07 | C08 | H2 | 68.7° | 57.0° |
| C09 | C07 | C08 | H3 | 49.0° | 63.0° |
| C10 | C07 | C08 | H1 | 124.2° | 122.6° |
| C10 | C07 | C08 | C11 | 57.6° | 68.4° |
| C10 | C07 | C08 | H2 | 178.8° | 171.7° |
| C10 | C07 | C08 | H3 | 63.5° | 51.7° |
| O03 | C10 | C07 | C08 | 55.1° | 61.4° |
| O03 | C10 | C07 | H1 | 68.8° | 61.1° |
| C07 | C08 | C11 | H2 | 121.2° | 119.9° |
| C07 | C08 | C11 | H3 | 121.1° | 120.1° |
| C07 | C08 | C11 | S01 | 151.1° | 180.0° |
| C07 | C08 | H2 | H3 | 116.3° | 120.0° |
| C07 | C08 | C11 | H4 | 88.8° | 60.1° |
| C07 | C08 | C11 | H5 | 30.9° | 59.9° |
| C08 | C11 | S01 | H4 | 120.2° | 119.9° |
| C08 | C11 | S01 | H5 | 120.2° | 120.0° |
| C08 | C11 | S01 | O04 | 24.0° | 70.9° |
| C08 | C11 | S01 | C18 | 155.5° | 180.0° |
| C11 | C08 | C07 | H1 | 66.6° | 54.2° |
| C11 | C08 | H2 | H3 | 116.3° | 120.0° |
| C08 | C11 | H4 | H5 | 119.5° | 120.0° |
| C11 | S01 | O04 | C18 | 179.6° | 109.1° |
| C11 | S01 | C18 | C25 | 136.2° | 89.8° |
| C11 | S01 | C18 | C26 | 43.8° | 90.0° |
| S01 | C11 | C08 | H2 | 29.9° | 60.0° |
| S01 | C11 | C08 | H3 | 87.8° | 60.0° |
| S01 | C11 | H4 | H5 | 119.5° | 120.0° |
| O04 | S01 | C18 | C25 | 43.4° | 156.4° |
| O04 | S01 | C18 | C26 | 136.6° | 23.8° |
| O04 | S01 | C11 | H4 | 144.2° | 169.1° |
| O04 | S01 | C11 | H5 | 96.1° | 49.1° |
| S01 | C18 | C25 | C27 | 180.0° | 179.7° |
| S01 | C18 | C25 | C26 | 180.0° | 179.8° |
| S01 | C18 | C26 | C28 | 180.0° | 179.7° |
| C18 | S01 | C11 | H4 | 35.4° | 60.0° |
| C18 | S01 | C11 | H5 | 84.3° | 60.0° |
| S01 | C18 | C25 | H16 | 0.1° | 0.2° |
| S01 | C18 | C26 | H17 | 0.0° | 0.2° |
| C27 | C25 | C18 | H16 | 180.0° | 180.0° |
| C25 | C27 | C29 | H18 | 180.0° | 180.0° |
| C27 | C25 | C18 | C26 | 0.0° | 0.1° |
| C25 | C27 | C29 | C28 | 0.0° | 0.1° |
| C25 | C27 | C29 | H20 | 180.0° | 179.9° |
| C18 | C25 | C27 | C29 | 0.0° | 0.0° |
| C25 | C18 | C26 | C28 | 0.0° | 0.1° |
| C25 | C18 | C26 | H17 | 180.0° | 180.0° |
| C18 | C25 | C27 | H18 | 180.0° | 180.0° |
| C27 | C29 | C28 | H20 | 180.0° | 179.9° |
| C27 | C29 | C28 | C26 | 0.1° | 0.0° |
| C29 | C27 | C25 | H16 | 180.0° | 180.0° |
| C27 | C29 | C28 | H19 | 179.9° | 179.9° |
| C18 | C26 | C28 | C29 | 0.1° | 0.1° |
| C18 | C26 | C28 | H17 | 180.0° | 179.9° |
| C26 | C18 | C25 | H16 | 179.9° | 180.0° |
| C18 | C26 | C28 | H19 | 179.9° | 180.0° |
| C29 | C28 | C26 | H19 | 180.0° | 179.9° |
| C29 | C28 | C26 | H17 | 179.9° | 180.0° |
| C28 | C29 | C27 | H18 | 179.9° | 180.0° |
| C26 | C28 | C29 | H20 | 179.9° | 179.9° |
| H1 | C07 | C08 | H2 | 54.5° | 65.7° |
| H1 | C07 | C08 | H3 | 172.2° | 174.3° |
| H2 | C08 | C11 | H4 | 150.1° | 180.0° |
| H2 | C08 | C11 | H5 | 90.3° | 60.0° |
| H3 | C08 | C11 | H4 | 32.4° | 60.0° |
| H3 | C08 | C11 | H5 | 152.0° | 180.0° |
| H6 | C14 | C19 | H10 | 0.5° | 0.2° |
| H7 | C15 | C20 | H11 | 0.3° | 0.1° |
| H8 | C16 | C21 | H12 | 0.4° | 0.1° |
| H9 | C17 | C22 | H13 | 0.4° | 0.1° |
| H10 | C19 | C23 | H14 | 0.2° | 0.2° |
| H11 | C20 | C24 | H15 | 0.1° | 0.1° |
| H12 | C21 | C23 | H14 | 0.3° | 0.0° |
| H13 | C22 | C24 | H15 | 0.1° | 0.1° |
| H16 | C25 | C27 | H18 | 0.0° | 0.0° |
| H17 | C26 | C28 | H19 | 0.1° | 0.1° |
| H18 | C27 | C29 | H20 | 0.0° | 0.1° |
| H19 | C28 | C29 | H20 | 0.1° | 0.0° |
