A1AVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.34Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.43Å | Aromatic |
| C19 | N14 | sing | 1.35Å | 1.29Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | N24 | doub | 1.34Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| N24 | C29 | sing | 1.35Å | 1.29Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| N14 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.47Å | 1.46Å | Aromatic |
| C21 | C12 | sing | 1.42Å | 1.36Å | Aromatic |
| C22 | C31 | sing | 1.42Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C04 | doub | 1.47Å | 1.46Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C31 | C03 | doub | 1.47Å | 1.49Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | |
| C03 | C02 | sing | 1.41Å | 1.45Å | |
| C05 | C06 | doub | 1.39Å | 1.41Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | N11 | sing | 1.35Å | 1.39Å | |
| C06 | N11 | sing | 1.37Å | 1.30Å | |
| C06 | C07 | sing | 1.41Å | 1.42Å | |
| N11 | C10 | sing | 1.37Å | 1.36Å | |
| C07 | C08 | doub | 1.36Å | 1.39Å | |
| C10 | C09 | doub | 1.35Å | 1.39Å | |
| C08 | C09 | sing | 1.40Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.4° | 118.9° |
| C17 | C18 | C19 | 118.9° | 119.3° |
| C18 | C17 | H4 | 120.3° | 120.6° |
| C17 | C18 | H14 | 120.6° | 120.3° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C16 | C17 | H4 | 120.3° | 120.5° |
| C17 | C16 | H13 | 120.7° | 120.0° |
| C18 | C19 | C20 | 117.7° | 119.0° |
| C18 | C19 | N14 | 119.9° | 120.2° |
| C19 | C18 | H14 | 120.5° | 120.4° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C26 | C25 | N24 | 119.8° | 121.3° |
| C25 | C26 | H6 | 119.4° | 120.0° |
| C26 | C25 | H16 | 120.1° | 119.4° |
| C26 | C27 | C28 | 116.2° | 118.9° |
| C27 | C26 | H6 | 119.4° | 120.0° |
| C26 | C27 | H17 | 121.8° | 120.6° |
| C25 | N24 | C23 | 116.5° | 118.4° |
| C25 | N24 | C29 | 121.4° | 120.4° |
| N24 | C25 | H16 | 120.1° | 119.3° |
| C16 | C15 | N14 | 120.1° | 121.2° |
| C16 | C15 | H3 | 119.9° | 119.4° |
| C15 | C16 | H13 | 120.7° | 120.0° |
| C20 | C19 | N14 | 122.4° | 120.8° |
| C19 | C20 | C21 | 117.9° | 119.0° |
| C19 | C20 | H5 | 121.0° | 120.5° |
| C19 | N14 | C15 | 123.0° | 120.4° |
| C19 | N14 | C13 | 120.0° | 121.2° |
| C20 | C21 | C22 | 122.0° | 121.2° |
| C20 | C21 | C12 | 118.6° | 118.7° |
| C21 | C20 | H5 | 121.0° | 120.5° |
| N24 | C23 | C22 | 120.4° | 121.1° |
| C23 | N24 | C29 | 122.1° | 121.2° |
| N24 | C23 | H15 | 119.8° | 119.4° |
| C23 | C22 | C21 | 118.2° | 121.0° |
| C23 | C22 | C31 | 120.5° | 119.3° |
| C22 | C23 | H15 | 119.8° | 119.5° |
| N24 | C29 | C28 | 121.2° | 120.2° |
| N24 | C29 | C30 | 119.9° | 120.8° |
| C27 | C28 | C29 | 120.2° | 119.2° |
| C27 | C28 | H7 | 119.9° | 120.4° |
| C28 | C27 | H17 | 121.9° | 120.6° |
| C15 | N14 | C13 | 117.0° | 118.4° |
| N14 | C15 | H3 | 119.9° | 119.4° |
| N14 | C13 | C12 | 121.4° | 121.0° |
| N14 | C13 | H2 | 119.3° | 119.5° |
| C22 | C21 | C12 | 119.4° | 120.0° |
| C21 | C22 | C31 | 121.3° | 119.7° |
| C21 | C12 | C13 | 119.7° | 119.2° |
| C21 | C12 | C04 | 119.9° | 119.8° |
| C22 | C31 | C30 | 115.7° | 118.6° |
| C22 | C31 | C03 | 119.5° | 120.2° |
| C28 | C29 | C30 | 118.8° | 119.0° |
| C29 | C28 | H7 | 119.9° | 120.4° |
| C29 | C30 | C31 | 121.3° | 119.0° |
| C29 | C30 | H18 | 119.4° | 120.5° |
| C13 | C12 | C04 | 120.4° | 120.9° |
| C12 | C13 | H2 | 119.3° | 119.5° |
| C12 | C04 | C03 | 122.5° | 120.2° |
| C12 | C04 | C05 | 117.4° | 120.8° |
| C30 | C31 | C03 | 124.8° | 121.1° |
| C31 | C30 | H18 | 119.4° | 120.5° |
| C31 | C03 | C04 | 117.4° | 120.0° |
| C31 | C03 | C02 | 124.1° | 120.7° |
| C03 | C04 | C05 | 120.1° | 119.1° |
| C04 | C03 | C02 | 118.4° | 119.3° |
| C04 | C05 | C06 | 118.7° | 119.6° |
| C04 | C05 | H8 | 120.7° | 120.2° |
| C03 | C02 | O01 | 123.8° | 119.7° |
| C03 | C02 | N11 | 119.0° | 120.5° |
| C05 | C06 | N11 | 121.9° | 120.7° |
| C05 | C06 | C07 | 116.2° | 119.5° |
| C06 | C05 | H8 | 120.6° | 120.2° |
| O01 | C02 | N11 | 117.2° | 119.7° |
| C02 | N11 | C06 | 121.7° | 120.9° |
| C02 | N11 | C10 | 118.4° | 119.1° |
| N11 | C06 | C07 | 121.8° | 119.8° |
| C06 | N11 | C10 | 119.8° | 120.0° |
| C06 | C07 | C08 | 119.4° | 119.4° |
| C06 | C07 | H10 | 120.3° | 120.3° |
| N11 | C10 | C09 | 121.6° | 120.9° |
| N11 | C10 | H1 | 119.2° | 119.5° |
| C07 | C08 | C09 | 117.9° | 119.6° |
| C08 | C07 | H10 | 120.3° | 120.3° |
| C07 | C08 | H11 | 121.1° | 120.2° |
| C10 | C09 | C08 | 119.5° | 120.3° |
| C09 | C10 | H1 | 119.2° | 119.6° |
| C10 | C09 | H12 | 120.3° | 119.8° |
| C09 | C08 | H11 | 121.1° | 120.2° |
| C08 | C09 | H12 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C17 | C18 | C19 | C20 | 178.1° | 180.0° |
| C17 | C18 | C19 | N14 | 2.2° | 0.0° |
| C18 | C17 | C16 | H13 | 178.6° | 180.0° |
| C16 | C17 | C18 | C19 | 2.6° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H3 | 179.8° | 180.0° |
| C16 | C17 | C18 | H14 | 177.4° | 179.9° |
| C18 | C19 | C20 | N14 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 178.8° | 180.0° |
| C18 | C19 | N14 | C15 | 0.6° | 0.0° |
| C18 | C19 | N14 | C13 | 178.5° | 180.0° |
| C19 | C18 | C17 | H4 | 177.4° | 179.9° |
| C18 | C19 | C20 | H5 | 1.3° | 0.0° |
| C25 | C26 | C27 | H6 | 180.0° | 180.0° |
| C26 | C25 | N24 | H16 | 180.0° | 180.0° |
| C26 | C25 | N24 | C23 | 179.5° | 180.0° |
| C26 | C25 | N24 | C29 | 0.2° | 0.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C25 | C26 | C27 | H17 | 180.0° | 179.9° |
| C27 | C26 | C25 | N24 | 0.3° | 0.0° |
| C26 | C27 | C28 | H17 | 180.0° | 179.8° |
| C26 | C27 | C28 | C29 | 0.3° | 0.1° |
| C26 | C27 | C28 | H7 | 179.8° | 180.0° |
| C27 | C26 | C25 | H16 | 179.7° | 180.0° |
| C25 | N24 | C23 | C29 | 179.3° | 180.0° |
| C25 | N24 | C23 | C22 | 179.8° | 180.0° |
| C25 | N24 | C29 | C28 | 0.1° | 0.0° |
| C25 | N24 | C29 | C30 | 179.6° | 180.0° |
| N24 | C25 | C26 | H6 | 179.7° | 180.0° |
| C25 | N24 | C23 | H15 | 0.2° | 0.0° |
| C16 | C15 | N14 | C19 | 0.6° | 0.0° |
| C16 | C15 | N14 | H3 | 180.0° | 180.0° |
| C16 | C15 | N14 | C13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H4 | 178.6° | 179.9° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C20 | C19 | N14 | C15 | 179.8° | 180.0° |
| C20 | C19 | N14 | C13 | 1.1° | 0.0° |
| C19 | C20 | C21 | C22 | 179.5° | 180.0° |
| C19 | C20 | C21 | C12 | 0.1° | 0.0° |
| C20 | C19 | C18 | H14 | 1.8° | 0.0° |
| N14 | C19 | C20 | C21 | 0.9° | 0.0° |
| C19 | N14 | C15 | C13 | 179.2° | 180.0° |
| C19 | N14 | C13 | C12 | 0.5° | 0.0° |
| C19 | N14 | C13 | H2 | 179.5° | 180.0° |
| C19 | N14 | C15 | H3 | 179.3° | 180.0° |
| N14 | C19 | C20 | H5 | 179.1° | 180.0° |
| N14 | C19 | C18 | H14 | 177.8° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | C12 | 179.6° | 180.0° |
| C20 | C21 | C22 | C31 | 179.8° | 180.0° |
| C20 | C21 | C12 | C13 | 0.4° | 0.0° |
| C20 | C21 | C12 | C04 | 179.7° | 180.0° |
| N24 | C23 | C22 | H15 | 180.0° | 180.0° |
| N24 | C23 | C22 | C21 | 179.4° | 180.0° |
| N24 | C23 | C22 | C31 | 0.3° | 0.0° |
| C23 | N24 | C29 | C28 | 179.2° | 179.9° |
| C23 | N24 | C29 | C30 | 0.4° | 0.1° |
| C23 | N24 | C25 | H16 | 0.5° | 0.0° |
| C22 | C23 | N24 | C29 | 0.5° | 0.1° |
| C23 | C22 | C21 | C31 | 179.7° | 180.0° |
| C23 | C22 | C21 | C12 | 180.0° | 180.0° |
| C23 | C22 | C31 | C30 | 0.0° | 0.0° |
| C23 | C22 | C31 | C03 | 180.0° | 180.0° |
| N24 | C29 | C28 | C27 | 0.3° | 0.0° |
| N24 | C29 | C28 | C30 | 179.6° | 180.0° |
| N24 | C29 | C30 | C31 | 0.1° | 0.0° |
| N24 | C29 | C28 | H7 | 179.7° | 180.0° |
| C29 | N24 | C23 | H15 | 179.5° | 180.0° |
| C29 | N24 | C25 | H16 | 179.8° | 180.0° |
| N24 | C29 | C30 | H18 | 179.9° | 180.0° |
| C27 | C28 | C29 | H7 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 179.9° | 180.0° |
| C28 | C27 | C26 | H6 | 180.0° | 180.0° |
| C15 | N14 | C13 | C12 | 179.7° | 180.0° |
| C15 | N14 | C13 | H2 | 0.3° | 0.0° |
| N14 | C15 | C16 | H13 | 179.8° | 180.0° |
| N14 | C13 | C12 | C21 | 0.3° | 0.0° |
| N14 | C13 | C12 | H2 | 180.0° | 180.0° |
| N14 | C13 | C12 | C04 | 179.9° | 180.0° |
| C13 | N14 | C15 | H3 | 0.2° | 0.0° |
| C22 | C21 | C12 | C13 | 180.0° | 180.0° |
| C22 | C21 | C12 | C04 | 0.1° | 0.0° |
| C21 | C22 | C31 | C30 | 179.7° | 180.0° |
| C21 | C22 | C31 | C03 | 0.2° | 0.0° |
| C22 | C21 | C20 | H5 | 0.5° | 0.0° |
| C21 | C22 | C23 | H15 | 0.6° | 0.0° |
| C12 | C21 | C22 | C31 | 0.2° | 0.0° |
| C21 | C12 | C13 | C04 | 179.9° | 180.0° |
| C21 | C12 | C04 | C03 | 0.0° | 0.0° |
| C21 | C12 | C04 | C05 | 179.8° | 180.0° |
| C21 | C12 | C13 | H2 | 179.8° | 180.0° |
| C12 | C21 | C20 | H5 | 179.9° | 180.0° |
| C22 | C31 | C30 | C29 | 0.1° | 0.0° |
| C22 | C31 | C30 | C03 | 180.0° | 179.9° |
| C22 | C31 | C03 | C04 | 0.1° | 0.0° |
| C22 | C31 | C03 | C02 | 179.9° | 180.0° |
| C31 | C22 | C23 | H15 | 179.7° | 180.0° |
| C22 | C31 | C30 | H18 | 179.9° | 180.0° |
| C28 | C29 | C30 | C31 | 179.5° | 180.0° |
| C29 | C28 | C27 | H17 | 179.7° | 179.9° |
| C28 | C29 | C30 | H18 | 0.5° | 0.0° |
| C29 | C30 | C31 | H18 | 180.0° | 180.0° |
| C29 | C30 | C31 | C03 | 179.8° | 180.0° |
| C30 | C29 | C28 | H7 | 0.1° | 0.0° |
| C13 | C12 | C04 | C03 | 179.9° | 180.0° |
| C13 | C12 | C04 | C05 | 0.0° | 0.0° |
| C12 | C04 | C03 | C31 | 0.0° | 0.0° |
| C12 | C04 | C03 | C05 | 179.8° | 180.0° |
| C12 | C04 | C03 | C02 | 179.8° | 180.0° |
| C12 | C04 | C05 | C06 | 180.0° | 180.0° |
| C04 | C12 | C13 | H2 | 0.1° | 0.0° |
| C12 | C04 | C05 | H8 | 0.0° | 0.1° |
| C30 | C31 | C03 | C04 | 179.9° | 180.0° |
| C30 | C31 | C03 | C02 | 0.1° | 0.1° |
| C31 | C03 | C04 | C02 | 179.8° | 180.0° |
| C31 | C03 | C04 | C05 | 179.8° | 180.0° |
| C31 | C03 | C02 | O01 | 0.4° | 0.0° |
| C31 | C03 | C02 | N11 | 179.9° | 180.0° |
| C03 | C31 | C30 | H18 | 0.2° | 0.1° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | O01 | 179.8° | 180.0° |
| C04 | C03 | C02 | N11 | 0.3° | 0.0° |
| C03 | C04 | C05 | H8 | 179.8° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | N11 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C03 | C02 | O01 | N11 | 179.5° | 180.0° |
| C03 | C02 | N11 | C06 | 0.4° | 0.1° |
| C03 | C02 | N11 | C10 | 180.0° | 180.0° |
| C05 | C06 | N11 | C02 | 0.2° | 0.0° |
| C05 | C06 | N11 | C07 | 179.8° | 180.0° |
| C05 | C06 | N11 | C10 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 179.8° | 179.7° |
| C05 | C06 | C07 | H10 | 0.2° | 0.0° |
| O01 | C02 | N11 | C06 | 179.9° | 180.0° |
| O01 | C02 | N11 | C10 | 0.5° | 0.0° |
| C02 | N11 | C06 | C10 | 179.6° | 180.0° |
| C02 | N11 | C06 | C07 | 180.0° | 180.0° |
| C02 | N11 | C10 | C09 | 179.9° | 180.0° |
| C02 | N11 | C10 | H1 | 0.0° | 0.3° |
| N11 | C06 | C07 | C08 | 0.4° | 0.4° |
| C06 | N11 | C10 | C09 | 0.4° | 0.0° |
| C06 | N11 | C10 | H1 | 179.6° | 179.8° |
| N11 | C06 | C05 | H8 | 179.9° | 179.9° |
| N11 | C06 | C07 | H10 | 179.6° | 180.0° |
| C07 | C06 | N11 | C10 | 0.4° | 0.0° |
| C06 | C07 | C08 | H10 | 180.0° | 179.6° |
| C06 | C07 | C08 | C09 | 0.3° | 0.7° |
| C07 | C06 | C05 | H8 | 0.3° | 0.1° |
| C06 | C07 | C08 | H11 | 179.7° | 180.0° |
| N11 | C10 | C09 | H1 | 180.0° | 179.8° |
| N11 | C10 | C09 | C08 | 0.3° | 0.3° |
| N11 | C10 | C09 | H12 | 179.7° | 179.7° |
| C07 | C08 | C09 | C10 | 0.3° | 0.6° |
| C07 | C08 | C09 | H11 | 180.0° | 179.4° |
| C07 | C08 | C09 | H12 | 179.7° | 179.4° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C10 | C09 | C08 | H11 | 179.7° | 180.0° |
| C08 | C09 | C10 | H1 | 179.7° | 180.0° |
| C09 | C08 | C07 | H10 | 179.7° | 179.7° |
| H1 | C10 | C09 | H12 | 0.3° | 0.1° |
| H3 | C15 | C16 | H13 | 0.2° | 0.0° |
| H4 | C17 | C16 | H13 | 1.4° | 0.1° |
| H4 | C17 | C18 | H14 | 2.6° | 0.0° |
| H6 | C26 | C25 | H16 | 0.3° | 0.0° |
| H6 | C26 | C27 | H17 | 0.0° | 0.1° |
| H7 | C28 | C27 | H17 | 0.3° | 0.1° |
| H10 | C07 | C08 | H11 | 0.3° | 0.3° |
| H11 | C08 | C09 | H12 | 0.3° | 0.0° |
