A1AAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.49Å | 1.49Å | |
| C8 | N6 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.48Å | |
| C13 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| N6 | C5 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.39Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C29 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.76Å | Aromatic |
| C28 | N27 | sing | 1.35Å | 1.35Å | Aromatic |
| S25 | C26 | sing | 1.71Å | 1.71Å | Aromatic |
| N27 | C26 | doub | 1.28Å | 1.28Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C8 | C10 | 118.1° | 120.0° |
| O9 | C8 | N6 | 120.9° | 120.0° |
| C1 | C2 | C7 | 110.2° | 109.4° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C1 | C2 | H13 | 108.3° | 109.5° |
| C10 | C8 | N6 | 121.0° | 120.0° |
| C8 | C10 | N12 | 119.2° | 120.0° |
| C8 | C10 | O11 | 118.3° | 120.0° |
| C8 | N6 | C7 | 120.8° | 120.7° |
| C8 | N6 | C5 | 121.5° | 120.6° |
| C13 | N12 | C10 | 124.3° | 120.0° |
| N12 | C13 | C20 | 118.5° | 120.4° |
| N12 | C13 | C14 | 123.3° | 120.4° |
| C13 | N12 | H6 | 117.8° | 120.0° |
| N12 | C10 | O11 | 122.5° | 120.0° |
| C10 | N12 | H6 | 117.8° | 120.0° |
| C2 | C7 | N6 | 110.9° | 108.7° |
| C7 | C2 | C3 | 109.9° | 109.3° |
| C2 | C7 | H4 | 109.1° | 109.6° |
| C2 | C7 | H5 | 109.1° | 109.6° |
| C7 | C2 | H13 | 108.4° | 109.5° |
| C7 | N6 | C5 | 117.7° | 118.8° |
| N6 | C7 | H4 | 109.1° | 109.6° |
| N6 | C7 | H5 | 109.1° | 109.6° |
| C20 | C13 | C14 | 118.2° | 119.2° |
| C13 | C20 | C18 | 119.4° | 118.4° |
| C13 | C20 | H7 | 120.3° | 120.8° |
| C13 | C14 | N15 | 120.6° | 120.7° |
| C13 | C14 | H16 | 119.7° | 119.6° |
| C20 | C18 | C19 | 119.9° | 120.4° |
| C20 | C18 | C16 | 118.8° | 119.2° |
| C18 | C20 | H7 | 120.3° | 120.8° |
| C2 | C3 | C4 | 111.0° | 109.6° |
| C3 | C2 | H13 | 108.4° | 109.6° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C2 | C3 | H15 | 109.1° | 109.5° |
| C14 | N15 | C16 | 122.8° | 121.7° |
| N15 | C14 | H16 | 119.7° | 119.7° |
| N6 | C5 | C4 | 108.4° | 108.8° |
| N6 | C5 | C21 | 110.0° | 109.6° |
| N6 | C5 | H3 | 108.0° | 109.7° |
| C19 | C18 | C16 | 121.2° | 120.4° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | C19 | H20 | 109.5° | 109.4° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C16 | N15 | 120.1° | 120.7° |
| C18 | C16 | N17 | 121.6° | 119.6° |
| N15 | C16 | N17 | 118.3° | 119.7° |
| C16 | N17 | H17 | 109.5° | 120.0° |
| C16 | N17 | H18 | 109.5° | 120.0° |
| C3 | C4 | C5 | 111.6° | 109.3° |
| C3 | C4 | H1 | 108.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H14 | 109.1° | 109.5° |
| C4 | C3 | H15 | 109.1° | 109.5° |
| C4 | C5 | C21 | 115.3° | 109.6° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 107.3° | 109.6° |
| C5 | C21 | C22 | 119.0° | 119.6° |
| C5 | C21 | C29 | 121.9° | 119.6° |
| C21 | C5 | H3 | 107.6° | 109.6° |
| C21 | C22 | C23 | 121.0° | 120.1° |
| C22 | C21 | C29 | 119.1° | 120.8° |
| C21 | C22 | H8 | 119.5° | 120.0° |
| C22 | C23 | C24 | 120.1° | 119.9° |
| C23 | C22 | H8 | 119.5° | 119.9° |
| C22 | C23 | H22 | 120.0° | 120.0° |
| C21 | C29 | C28 | 121.0° | 120.4° |
| C21 | C29 | H23 | 119.5° | 119.8° |
| C23 | C24 | C28 | 119.8° | 120.3° |
| C23 | C24 | S25 | 132.0° | 131.7° |
| C24 | C23 | H22 | 119.9° | 120.0° |
| C29 | C28 | C24 | 118.9° | 118.5° |
| C29 | C28 | N27 | 129.5° | 129.7° |
| C28 | C29 | H23 | 119.5° | 119.8° |
| C28 | C24 | S25 | 108.2° | 108.0° |
| C24 | C28 | N27 | 111.6° | 111.8° |
| C24 | S25 | C26 | 90.7° | 90.8° |
| C28 | N27 | C26 | 117.9° | 117.9° |
| S25 | C26 | N27 | 111.6° | 111.5° |
| S25 | C26 | H9 | 124.2° | 124.2° |
| N27 | C26 | H9 | 124.2° | 124.3° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.7° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H17 | N17 | H18 | 109.5° | 120.0° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C8 | C10 | N6 | 179.7° | 180.0° |
| O9 | C8 | C10 | N12 | 68.8° | 7.5° |
| O9 | C8 | N6 | C7 | 0.4° | 173.4° |
| O9 | C8 | C10 | O11 | 111.2° | 172.6° |
| O9 | C8 | N6 | C5 | 179.4° | 6.6° |
| C1 | C2 | C7 | C3 | 123.4° | 119.9° |
| C1 | C2 | C7 | H13 | 118.4° | 120.0° |
| C1 | C2 | C7 | N6 | 70.8° | 174.6° |
| C1 | C2 | C3 | H13 | 119.2° | 120.2° |
| C1 | C2 | C3 | C4 | 66.3° | 178.7° |
| C1 | C2 | C7 | H4 | 49.4° | 54.8° |
| C1 | C2 | C7 | H5 | 169.0° | 65.7° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 173.5° | 61.2° |
| C1 | C2 | C3 | H15 | 53.9° | 58.7° |
| C8 | C10 | N12 | C13 | 179.4° | 173.8° |
| C8 | C10 | N12 | O11 | 180.0° | 180.0° |
| C10 | C8 | N6 | C7 | 179.3° | 6.6° |
| C10 | C8 | N6 | C5 | 0.2° | 173.4° |
| C8 | C10 | N12 | H6 | 0.6° | 6.2° |
| N6 | C8 | C10 | N12 | 111.5° | 172.5° |
| C8 | N6 | C7 | C2 | 127.1° | 126.4° |
| C8 | N6 | C7 | C5 | 179.1° | 180.0° |
| N6 | C8 | C10 | O11 | 68.5° | 7.4° |
| C8 | N6 | C5 | C4 | 127.9° | 126.4° |
| C8 | N6 | C5 | C21 | 105.2° | 6.6° |
| C8 | N6 | C5 | H3 | 11.9° | 113.8° |
| C8 | N6 | C7 | H4 | 7.0° | 113.8° |
| C8 | N6 | C7 | H5 | 112.6° | 6.6° |
| C13 | N12 | C10 | H6 | 180.0° | 180.0° |
| N12 | C13 | C20 | C14 | 179.3° | 179.8° |
| C13 | N12 | C10 | O11 | 0.6° | 6.2° |
| N12 | C13 | C20 | C18 | 179.8° | 180.0° |
| N12 | C13 | C14 | N15 | 179.9° | 180.0° |
| N12 | C13 | C20 | H7 | 0.2° | 0.1° |
| N12 | C13 | C14 | H16 | 0.2° | 0.1° |
| C10 | N12 | C13 | C20 | 146.6° | 31.6° |
| C10 | N12 | C13 | C14 | 34.1° | 148.2° |
| C2 | C7 | N6 | H4 | 120.2° | 119.8° |
| C2 | C7 | N6 | H5 | 120.2° | 119.8° |
| C7 | C2 | C3 | H13 | 118.3° | 120.0° |
| C2 | C7 | N6 | C5 | 53.8° | 53.6° |
| C7 | C2 | C3 | C4 | 56.2° | 61.4° |
| C2 | C7 | H4 | H5 | 119.4° | 120.4° |
| C7 | C2 | C1 | H10 | 180.0° | 60.0° |
| C7 | C2 | C1 | H11 | 60.0° | 180.0° |
| C7 | C2 | C1 | H12 | 60.0° | 60.0° |
| C7 | C2 | C3 | H14 | 64.0° | 58.7° |
| C7 | C2 | C3 | H15 | 176.4° | 178.6° |
| N6 | C7 | C2 | C3 | 52.6° | 54.7° |
| C7 | N6 | C5 | C4 | 53.0° | 53.6° |
| C7 | N6 | C5 | C21 | 73.9° | 173.4° |
| C7 | N6 | C5 | H3 | 169.0° | 66.2° |
| N6 | C7 | H4 | H5 | 119.3° | 120.4° |
| N6 | C7 | C2 | H13 | 170.8° | 65.4° |
| C13 | C20 | C18 | H7 | 180.0° | 179.9° |
| C20 | C13 | C14 | N15 | 0.6° | 0.2° |
| C13 | C20 | C18 | C19 | 179.8° | 180.0° |
| C13 | C20 | C18 | C16 | 0.2° | 0.1° |
| C20 | C13 | N12 | H6 | 33.4° | 148.4° |
| C20 | C13 | C14 | H16 | 179.4° | 179.7° |
| C14 | C13 | C20 | C18 | 0.5° | 0.2° |
| C13 | C14 | N15 | H16 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.4° | 0.0° |
| C14 | C13 | N12 | H6 | 145.9° | 31.8° |
| C14 | C13 | C20 | H7 | 179.5° | 179.8° |
| O11 | C10 | N12 | H6 | 179.4° | 173.9° |
| C20 | C18 | C19 | C16 | 180.0° | 180.0° |
| C20 | C18 | C16 | N15 | 0.0° | 0.2° |
| C20 | C18 | C16 | N17 | 179.9° | 180.0° |
| C20 | C18 | C19 | H19 | 90.0° | 90.0° |
| C20 | C18 | C19 | H20 | 150.0° | 150.0° |
| C20 | C18 | C19 | H21 | 30.0° | 30.0° |
| C2 | C3 | C4 | H14 | 120.2° | 120.0° |
| C2 | C3 | C4 | H15 | 120.2° | 120.0° |
| C2 | C3 | C4 | C5 | 57.7° | 61.3° |
| C2 | C3 | C4 | H1 | 178.0° | 178.7° |
| C2 | C3 | C4 | H2 | 62.6° | 58.6° |
| C3 | C2 | C7 | H4 | 172.8° | 65.1° |
| C3 | C2 | C7 | H5 | 67.6° | 174.4° |
| C3 | C2 | C1 | H10 | 57.7° | 59.7° |
| C3 | C2 | C1 | H11 | 177.6° | 60.2° |
| C3 | C2 | C1 | H12 | 62.4° | 179.8° |
| C2 | C3 | H14 | H15 | 119.3° | 119.9° |
| C14 | N15 | C16 | C18 | 0.0° | 0.2° |
| C14 | N15 | C16 | N17 | 179.8° | 180.0° |
| N6 | C5 | C4 | C3 | 53.2° | 54.6° |
| N6 | C5 | C4 | C21 | 123.7° | 119.8° |
| N6 | C5 | C4 | H3 | 116.5° | 119.9° |
| N6 | C5 | C21 | H3 | 117.4° | 120.4° |
| N6 | C5 | C21 | C22 | 32.6° | 60.1° |
| N6 | C5 | C21 | C29 | 149.0° | 120.2° |
| N6 | C5 | C4 | H1 | 173.5° | 174.5° |
| N6 | C5 | C4 | H2 | 67.1° | 65.4° |
| C5 | N6 | C7 | H4 | 173.9° | 66.2° |
| C5 | N6 | C7 | H5 | 66.5° | 173.4° |
| C19 | C18 | C16 | N15 | 180.0° | 179.8° |
| C19 | C18 | C16 | N17 | 0.2° | 0.0° |
| C19 | C18 | C20 | H7 | 0.2° | 0.0° |
| C18 | C19 | H19 | H20 | 120.0° | 119.9° |
| C18 | C19 | H19 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C16 | N15 | N17 | 179.9° | 179.8° |
| C16 | C18 | C20 | H7 | 179.8° | 180.0° |
| C18 | C16 | N17 | H17 | 179.8° | 179.8° |
| C18 | C16 | N17 | H18 | 60.2° | 0.2° |
| C16 | C18 | C19 | H19 | 90.0° | 90.0° |
| C16 | C18 | C19 | H20 | 30.0° | 30.0° |
| C16 | C18 | C19 | H21 | 150.0° | 150.0° |
| C16 | N15 | C14 | H16 | 179.7° | 179.9° |
| N15 | C16 | N17 | H17 | 0.0° | 0.0° |
| N15 | C16 | N17 | H18 | 120.0° | 180.0° |
| C16 | N17 | H17 | H18 | 120.0° | 180.0° |
| C3 | C4 | C5 | H1 | 120.3° | 120.0° |
| C3 | C4 | C5 | H2 | 120.3° | 120.0° |
| C3 | C4 | C5 | C21 | 70.5° | 174.4° |
| C3 | C4 | H1 | H2 | 119.0° | 120.1° |
| C3 | C4 | C5 | H3 | 169.7° | 65.3° |
| C4 | C3 | C2 | H13 | 174.5° | 58.6° |
| C4 | C3 | H14 | H15 | 119.3° | 120.0° |
| C4 | C5 | C21 | H3 | 119.7° | 120.3° |
| C4 | C5 | C21 | C22 | 155.5° | 59.3° |
| C4 | C5 | C21 | C29 | 26.1° | 120.5° |
| C5 | C4 | H1 | H2 | 119.0° | 120.1° |
| C5 | C4 | C3 | H14 | 62.6° | 58.7° |
| C5 | C4 | C3 | H15 | 177.9° | 178.6° |
| C5 | C21 | C22 | C29 | 178.4° | 179.7° |
| C5 | C21 | C22 | C23 | 179.3° | 180.0° |
| C5 | C21 | C29 | C28 | 179.1° | 180.0° |
| C21 | C5 | C4 | H1 | 49.8° | 65.6° |
| C21 | C5 | C4 | H2 | 169.2° | 54.5° |
| C5 | C21 | C22 | H8 | 0.7° | 0.1° |
| C5 | C21 | C29 | H23 | 0.9° | 0.0° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C21 | C29 | C28 | 0.7° | 0.3° |
| C22 | C21 | C5 | H3 | 84.8° | 179.5° |
| C21 | C22 | C23 | H22 | 179.4° | 180.0° |
| C22 | C21 | C29 | H23 | 179.3° | 179.7° |
| C23 | C22 | C21 | C29 | 0.9° | 0.3° |
| C22 | C23 | C24 | H22 | 180.0° | 179.9° |
| C22 | C23 | C24 | C28 | 0.2° | 0.3° |
| C22 | C23 | C24 | S25 | 179.8° | 179.8° |
| C21 | C29 | C28 | H23 | 180.0° | 179.9° |
| C21 | C29 | C28 | C24 | 0.3° | 0.1° |
| C21 | C29 | C28 | N27 | 179.7° | 180.0° |
| C29 | C21 | C5 | H3 | 93.6° | 0.2° |
| C29 | C21 | C22 | H8 | 179.1° | 179.8° |
| C23 | C24 | C28 | C29 | 0.0° | 0.4° |
| C23 | C24 | C28 | S25 | 180.0° | 179.7° |
| C23 | C24 | C28 | N27 | 180.0° | 179.7° |
| C23 | C24 | S25 | C26 | 179.9° | 179.6° |
| C24 | C23 | C22 | H8 | 179.4° | 179.9° |
| C29 | C28 | C24 | N27 | 180.0° | 179.9° |
| C29 | C28 | C24 | S25 | 179.9° | 180.0° |
| C29 | C28 | N27 | C26 | 180.0° | 180.0° |
| C28 | C24 | S25 | C26 | 0.1° | 0.0° |
| C24 | C28 | N27 | C26 | 0.0° | 0.0° |
| C28 | C24 | C23 | H22 | 179.8° | 179.7° |
| C24 | C28 | C29 | H23 | 179.7° | 180.0° |
| S25 | C24 | C28 | N27 | 0.0° | 0.0° |
| C24 | S25 | C26 | N27 | 0.1° | 0.0° |
| C24 | S25 | C26 | H9 | 179.9° | 179.9° |
| S25 | C24 | C23 | H22 | 0.2° | 0.1° |
| C28 | N27 | C26 | S25 | 0.1° | 0.0° |
| C28 | N27 | C26 | H9 | 179.9° | 179.9° |
| N27 | C28 | C29 | H23 | 0.3° | 0.1° |
| S25 | C26 | N27 | H9 | 180.0° | 179.9° |
| H1 | C4 | C5 | H3 | 70.0° | 54.6° |
| H1 | C4 | C3 | H14 | 57.8° | 61.3° |
| H1 | C4 | C3 | H15 | 61.8° | 58.7° |
| H2 | C4 | C5 | H3 | 49.4° | 174.7° |
| H2 | C4 | C3 | H14 | 177.1° | 178.6° |
| H2 | C4 | C3 | H15 | 57.6° | 61.4° |
| H4 | C7 | C2 | H13 | 69.0° | 174.8° |
| H5 | C7 | C2 | H13 | 50.6° | 54.4° |
| H8 | C22 | C23 | H22 | 0.6° | 0.1° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H13 | 61.6° | 180.0° |
| H11 | C1 | C2 | H13 | 58.4° | 60.0° |
| H12 | C1 | C2 | H13 | 178.4° | 60.0° |
| H13 | C2 | C3 | H14 | 54.3° | 178.6° |
| H13 | C2 | C3 | H15 | 65.3° | 61.5° |
| H19 | C19 | H20 | H21 | 120.0° | 120.1° |
