A1IZ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | |
| C5 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.30Å | Aromatic |
| C7 | O11 | sing | 1.35Å | 1.37Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | N17 | sing | 1.35Å | 1.35Å | |
| C16 | O18 | doub | 1.22Å | 1.22Å | |
| N17 | C19 | sing | 1.47Å | 1.47Å | |
| N17 | C23 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | N21 | sing | 1.47Å | 1.47Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| N21 | C24 | sing | 1.37Å | 1.36Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | N25 | sing | 1.36Å | 1.37Å | |
| C24 | N29 | doub | 1.31Å | 1.30Å | |
| N25 | C26 | sing | 1.35Å | 1.38Å | |
| C26 | C27 | sing | 1.47Å | 1.47Å | |
| C26 | O34 | doub | 1.22Å | 1.23Å | |
| C27 | C28 | doub | 1.41Å | 1.40Å | Aromatic |
| C27 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | N29 | sing | 1.35Å | 1.39Å | |
| C28 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.37Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H41 | sing | 1.08Å | 1.08Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.09Å | 1.10Å | |
| C22 | H47 | sing | 1.09Å | 1.10Å | |
| C1 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H39 | sing | 1.08Å | 1.08Å | |
| C14 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C2 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H49 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C3 | H37 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | H52 | sing | 1.08Å | 1.08Å | |
| C32 | H53 | sing | 1.08Å | 1.08Å | |
| C33 | H54 | sing | 1.08Å | 1.08Å | |
| N25 | H50 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 123.3° | 121.1° |
| C1 | C2 | C3 | 118.3° | 119.3° |
| C2 | C1 | H35 | 118.3° | 119.4° |
| C1 | C2 | H36 | 120.9° | 120.3° |
| C1 | N6 | C5 | 117.5° | 121.9° |
| N6 | C1 | H35 | 118.4° | 119.4° |
| C2 | C3 | C4 | 119.8° | 118.3° |
| C3 | C2 | H36 | 120.9° | 120.4° |
| C2 | C3 | H37 | 120.1° | 120.8° |
| C3 | C4 | C5 | 117.5° | 118.9° |
| C3 | C4 | C7 | 121.5° | 120.6° |
| C4 | C3 | H37 | 120.1° | 120.9° |
| C5 | C4 | C7 | 121.0° | 120.6° |
| C4 | C5 | N6 | 123.6° | 120.6° |
| C4 | C5 | H38 | 118.2° | 119.7° |
| C4 | C7 | N8 | 126.5° | 125.0° |
| C4 | C7 | O11 | 118.4° | 125.0° |
| N6 | C5 | H38 | 118.2° | 119.7° |
| N8 | C7 | O11 | 115.1° | 110.1° |
| C7 | N8 | C9 | 104.5° | 108.8° |
| C7 | O11 | C10 | 103.8° | 108.1° |
| N8 | C9 | C10 | 108.8° | 106.6° |
| N8 | C9 | C15 | 131.9° | 133.5° |
| C10 | C9 | C15 | 119.3° | 119.9° |
| C9 | C10 | O11 | 107.9° | 106.4° |
| C9 | C10 | C14 | 123.4° | 119.9° |
| C9 | C15 | C12 | 118.5° | 120.1° |
| C9 | C15 | H41 | 120.8° | 120.0° |
| O11 | C10 | C14 | 128.7° | 133.7° |
| C10 | C14 | C13 | 117.6° | 119.6° |
| C10 | C14 | H40 | 121.2° | 120.2° |
| C13 | C12 | C15 | 121.4° | 120.4° |
| C12 | C13 | C14 | 119.7° | 120.2° |
| C12 | C13 | C16 | 119.4° | 119.9° |
| C13 | C12 | H39 | 119.3° | 119.8° |
| C12 | C15 | H41 | 120.8° | 119.9° |
| C15 | C12 | H39 | 119.3° | 119.8° |
| C14 | C13 | C16 | 120.5° | 119.9° |
| C13 | C14 | H40 | 121.2° | 120.2° |
| C13 | C16 | N17 | 119.6° | 120.0° |
| C13 | C16 | O18 | 118.3° | 120.0° |
| N17 | C16 | O18 | 122.0° | 120.0° |
| C16 | N17 | C19 | 128.2° | 120.6° |
| C16 | N17 | C23 | 120.0° | 120.6° |
| C19 | N17 | C23 | 111.7° | 118.8° |
| N17 | C19 | C20 | 111.2° | 108.6° |
| N17 | C19 | H42 | 109.0° | 109.6° |
| N17 | C19 | H43 | 109.0° | 109.7° |
| N17 | C23 | C22 | 109.9° | 108.7° |
| N17 | C23 | H49 | 109.4° | 109.6° |
| N17 | C23 | H48 | 109.4° | 109.7° |
| C19 | C20 | N21 | 110.8° | 108.6° |
| C19 | C20 | H44 | 109.1° | 109.6° |
| C19 | C20 | H45 | 109.1° | 109.8° |
| C20 | C19 | H42 | 109.0° | 109.6° |
| C20 | C19 | H43 | 109.0° | 109.6° |
| C20 | N21 | C22 | 113.2° | 118.8° |
| C20 | N21 | C24 | 121.3° | 120.6° |
| N21 | C20 | H44 | 109.1° | 109.6° |
| N21 | C20 | H45 | 109.2° | 109.7° |
| C22 | N21 | C24 | 125.5° | 120.6° |
| N21 | C22 | C23 | 110.2° | 108.6° |
| N21 | C22 | H46 | 109.3° | 109.6° |
| N21 | C22 | H47 | 109.3° | 109.8° |
| N21 | C24 | N25 | 118.7° | 118.5° |
| N21 | C24 | N29 | 117.2° | 118.4° |
| C23 | C22 | H46 | 109.3° | 109.6° |
| C23 | C22 | H47 | 109.3° | 109.6° |
| C22 | C23 | H49 | 109.4° | 109.6° |
| C22 | C23 | H48 | 109.4° | 109.6° |
| N25 | C24 | N29 | 124.1° | 123.1° |
| C24 | N25 | C26 | 122.8° | 120.6° |
| C24 | N25 | H50 | 118.6° | 119.7° |
| C24 | N29 | C28 | 117.8° | 121.5° |
| N25 | C26 | C27 | 114.7° | 117.5° |
| N25 | C26 | O34 | 121.2° | 121.3° |
| C26 | N25 | H50 | 118.6° | 119.7° |
| C27 | C26 | O34 | 124.0° | 121.2° |
| C26 | C27 | C28 | 118.7° | 118.2° |
| C26 | C27 | C30 | 121.0° | 121.9° |
| C28 | C27 | C30 | 120.3° | 119.9° |
| C27 | C28 | N29 | 121.9° | 119.2° |
| C27 | C28 | C33 | 119.3° | 119.2° |
| C27 | C30 | C31 | 119.6° | 119.5° |
| C27 | C30 | H51 | 120.2° | 120.2° |
| N29 | C28 | C33 | 118.9° | 121.6° |
| C28 | C33 | C32 | 120.1° | 119.7° |
| C28 | C33 | H54 | 119.9° | 120.2° |
| C30 | C31 | C32 | 120.4° | 120.8° |
| C31 | C30 | H51 | 120.2° | 120.3° |
| C30 | C31 | H52 | 119.8° | 119.6° |
| C31 | C32 | C33 | 120.4° | 120.9° |
| C32 | C31 | H52 | 119.8° | 119.6° |
| C31 | C32 | H53 | 119.8° | 119.6° |
| C33 | C32 | H53 | 119.8° | 119.5° |
| C32 | C33 | H54 | 120.0° | 120.2° |
| H44 | C20 | H45 | 109.5° | 109.6° |
| H46 | C22 | H47 | 109.5° | 109.6° |
| H42 | C19 | H43 | 109.5° | 109.6° |
| H49 | C23 | H48 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H35 | 180.0° | 179.3° |
| C1 | C2 | C3 | H36 | 180.0° | 179.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C2 | C1 | N6 | C5 | 0.4° | 0.5° |
| C1 | C2 | C3 | H37 | 179.9° | 179.5° |
| N6 | C1 | C2 | C3 | 0.2° | 0.7° |
| C1 | N6 | C5 | C4 | 0.2° | 0.0° |
| C1 | N6 | C5 | H38 | 179.8° | 180.0° |
| N6 | C1 | C2 | H36 | 179.8° | 180.0° |
| C2 | C3 | C4 | H37 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.8° |
| C3 | C2 | C1 | H35 | 179.8° | 180.0° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C3 | C4 | C5 | N6 | 0.1° | 0.3° |
| C3 | C4 | C7 | N8 | 0.1° | 0.3° |
| C3 | C4 | C7 | O11 | 179.9° | 180.0° |
| C3 | C4 | C5 | H38 | 179.9° | 179.7° |
| C4 | C3 | C2 | H36 | 179.9° | 179.7° |
| C4 | C5 | N6 | H38 | 180.0° | 180.0° |
| C5 | C4 | C7 | N8 | 179.8° | 180.0° |
| C5 | C4 | C7 | O11 | 0.0° | 0.2° |
| C5 | C4 | C3 | H37 | 179.8° | 180.0° |
| C7 | C4 | C5 | N6 | 180.0° | 180.0° |
| C4 | C7 | N8 | O11 | 179.8° | 179.8° |
| C4 | C7 | N8 | C9 | 179.9° | 180.0° |
| C4 | C7 | O11 | C10 | 179.9° | 180.0° |
| C7 | C4 | C5 | H38 | 0.0° | 0.0° |
| C7 | C4 | C3 | H37 | 0.1° | 0.3° |
| C5 | N6 | C1 | H35 | 179.6° | 179.8° |
| C7 | N8 | C9 | C10 | 0.1° | 0.1° |
| C7 | N8 | C9 | C15 | 179.9° | 179.9° |
| N8 | C7 | O11 | C10 | 0.1° | 0.2° |
| O11 | C7 | N8 | C9 | 0.1° | 0.2° |
| C7 | O11 | C10 | C9 | 0.0° | 0.1° |
| C7 | O11 | C10 | C14 | 179.9° | 179.9° |
| N8 | C9 | C10 | C15 | 179.9° | 180.0° |
| N8 | C9 | C10 | O11 | 0.0° | 0.0° |
| N8 | C9 | C10 | C14 | 179.8° | 179.9° |
| N8 | C9 | C15 | C12 | 179.4° | 180.0° |
| N8 | C9 | C15 | H41 | 0.6° | 0.2° |
| C9 | C10 | O11 | C14 | 179.9° | 179.8° |
| C10 | C9 | C15 | C12 | 0.5° | 0.0° |
| C9 | C10 | C14 | C13 | 2.0° | 0.2° |
| C10 | C9 | C15 | H41 | 179.6° | 179.8° |
| C9 | C10 | C14 | H40 | 178.0° | 179.8° |
| C15 | C9 | C10 | O11 | 179.9° | 180.0° |
| C15 | C9 | C10 | C14 | 0.0° | 0.2° |
| C9 | C15 | C12 | C13 | 2.9° | 0.2° |
| C9 | C15 | C12 | H41 | 180.0° | 179.8° |
| C9 | C15 | C12 | H39 | 177.1° | 180.0° |
| O11 | C10 | C14 | C13 | 178.2° | 180.0° |
| O11 | C10 | C14 | H40 | 1.8° | 0.0° |
| C10 | C14 | C13 | C12 | 4.3° | 0.0° |
| C10 | C14 | C13 | H40 | 180.0° | 180.0° |
| C10 | C14 | C13 | C16 | 177.0° | 180.0° |
| C13 | C12 | C15 | H39 | 180.0° | 179.8° |
| C12 | C13 | C14 | C16 | 172.7° | 180.0° |
| C12 | C13 | C16 | N17 | 52.9° | 128.1° |
| C12 | C13 | C16 | O18 | 123.9° | 51.9° |
| C13 | C12 | C15 | H41 | 177.1° | 180.0° |
| C12 | C13 | C14 | H40 | 175.7° | 180.0° |
| C15 | C12 | C13 | C14 | 4.9° | 0.2° |
| C15 | C12 | C13 | C16 | 177.7° | 179.8° |
| C14 | C13 | C16 | N17 | 134.4° | 51.9° |
| C14 | C13 | C16 | O18 | 48.8° | 128.1° |
| C14 | C13 | C12 | H39 | 175.1° | 180.0° |
| C13 | C16 | N17 | O18 | 176.6° | 180.0° |
| C13 | C16 | N17 | C19 | 6.9° | 175.9° |
| C13 | C16 | N17 | C23 | 177.3° | 4.0° |
| C16 | C13 | C12 | H39 | 2.3° | 0.1° |
| C16 | C13 | C14 | H40 | 3.0° | 0.0° |
| C16 | N17 | C19 | C23 | 176.1° | 179.9° |
| C16 | N17 | C19 | C20 | 127.3° | 124.7° |
| C16 | N17 | C23 | C22 | 125.3° | 124.7° |
| C16 | N17 | C19 | H42 | 7.1° | 4.9° |
| C16 | N17 | C19 | H43 | 112.4° | 115.5° |
| C16 | N17 | C23 | H49 | 114.6° | 115.6° |
| C16 | N17 | C23 | H48 | 5.3° | 4.9° |
| O18 | C16 | N17 | C19 | 176.5° | 4.1° |
| O18 | C16 | N17 | C23 | 0.7° | 176.0° |
| N17 | C19 | C20 | H42 | 120.2° | 119.8° |
| N17 | C19 | C20 | H43 | 120.3° | 119.9° |
| N17 | C19 | C20 | N21 | 52.9° | 49.4° |
| C19 | N17 | C23 | C22 | 58.2° | 55.2° |
| N17 | C19 | C20 | H44 | 67.3° | 169.1° |
| N17 | C19 | C20 | H45 | 173.1° | 70.5° |
| N17 | C19 | H42 | H43 | 119.2° | 120.5° |
| C19 | N17 | C23 | H49 | 61.9° | 64.5° |
| C19 | N17 | C23 | H48 | 178.3° | 175.0° |
| C23 | N17 | C19 | C20 | 56.6° | 55.2° |
| N17 | C23 | C22 | N21 | 56.7° | 49.4° |
| N17 | C23 | C22 | H49 | 120.1° | 119.8° |
| N17 | C23 | C22 | H48 | 120.0° | 119.9° |
| N17 | C23 | C22 | H46 | 63.3° | 70.3° |
| N17 | C23 | C22 | H47 | 176.9° | 169.3° |
| C23 | N17 | C19 | H42 | 176.8° | 175.0° |
| C23 | N17 | C19 | H43 | 63.7° | 64.6° |
| N17 | C23 | H49 | H48 | 119.8° | 120.5° |
| C19 | C20 | N21 | H44 | 120.2° | 119.7° |
| C19 | C20 | N21 | H45 | 120.2° | 120.0° |
| C19 | C20 | N21 | C22 | 53.5° | 55.3° |
| C19 | C20 | N21 | C24 | 126.2° | 124.7° |
| C19 | C20 | H44 | H45 | 119.4° | 120.5° |
| C20 | C19 | H42 | H43 | 119.2° | 120.4° |
| C20 | N21 | C22 | C24 | 179.6° | 180.0° |
| C20 | N21 | C22 | C23 | 55.5° | 55.3° |
| C20 | N21 | C24 | N25 | 177.9° | 174.5° |
| C20 | N21 | C24 | N29 | 3.2° | 5.7° |
| N21 | C20 | H44 | H45 | 119.4° | 120.4° |
| C20 | N21 | C22 | H46 | 64.6° | 64.4° |
| C20 | N21 | C22 | H47 | 175.6° | 175.1° |
| N21 | C20 | C19 | H42 | 173.2° | 169.2° |
| N21 | C20 | C19 | H43 | 67.3° | 70.4° |
| N21 | C22 | C23 | H46 | 120.1° | 119.7° |
| N21 | C22 | C23 | H47 | 120.1° | 119.9° |
| C22 | N21 | C24 | N25 | 2.5° | 5.4° |
| C22 | N21 | C24 | N29 | 176.4° | 174.4° |
| C22 | N21 | C20 | H44 | 66.7° | 175.0° |
| C22 | N21 | C20 | H45 | 173.7° | 64.7° |
| N21 | C22 | H46 | H47 | 119.7° | 120.5° |
| N21 | C22 | C23 | H49 | 63.3° | 70.3° |
| N21 | C22 | C23 | H48 | 176.8° | 169.3° |
| C24 | N21 | C22 | C23 | 124.1° | 124.8° |
| N21 | C24 | N25 | N29 | 178.8° | 179.8° |
| N21 | C24 | N25 | C26 | 178.5° | 179.8° |
| N21 | C24 | N29 | C28 | 178.2° | 179.8° |
| C24 | N21 | C20 | H44 | 113.6° | 5.0° |
| C24 | N21 | C20 | H45 | 6.0° | 115.3° |
| C24 | N21 | C22 | H46 | 115.8° | 115.5° |
| C24 | N21 | C22 | H47 | 4.0° | 4.9° |
| N21 | C24 | N25 | H50 | 1.5° | 0.3° |
| C23 | C22 | H46 | H47 | 119.7° | 120.4° |
| C22 | C23 | H49 | H48 | 119.8° | 120.3° |
| C24 | N25 | C26 | H50 | 180.0° | 180.0° |
| C24 | N25 | C26 | C27 | 0.2° | 0.0° |
| C24 | N25 | C26 | O34 | 178.7° | 180.0° |
| N25 | C24 | N29 | C28 | 0.7° | 0.0° |
| N29 | C24 | N25 | C26 | 0.3° | 0.0° |
| C24 | N29 | C28 | C27 | 0.5° | 0.0° |
| C24 | N29 | C28 | C33 | 179.5° | 179.9° |
| N29 | C24 | N25 | H50 | 179.6° | 180.0° |
| N25 | C26 | C27 | O34 | 178.9° | 180.0° |
| N25 | C26 | C27 | C28 | 0.4° | 0.0° |
| N25 | C26 | C27 | C30 | 178.9° | 180.0° |
| C26 | C27 | C28 | C30 | 179.3° | 180.0° |
| C26 | C27 | C28 | N29 | 0.1° | 0.0° |
| C26 | C27 | C28 | C33 | 180.0° | 180.0° |
| C26 | C27 | C30 | C31 | 179.6° | 180.0° |
| C26 | C27 | C30 | H51 | 0.4° | 0.1° |
| C27 | C26 | N25 | H50 | 179.8° | 180.0° |
| O34 | C26 | C27 | C28 | 178.5° | 180.0° |
| O34 | C26 | C27 | C30 | 2.1° | 0.0° |
| O34 | C26 | N25 | H50 | 1.2° | 0.1° |
| C27 | C28 | N29 | C33 | 180.0° | 179.9° |
| C28 | C27 | C30 | C31 | 1.1° | 0.0° |
| C27 | C28 | C33 | C32 | 0.7° | 0.1° |
| C28 | C27 | C30 | H51 | 178.9° | 179.9° |
| C27 | C28 | C33 | H54 | 179.3° | 180.0° |
| C30 | C27 | C28 | N29 | 179.2° | 180.0° |
| C30 | C27 | C28 | C33 | 0.7° | 0.1° |
| C27 | C30 | C31 | H51 | 180.0° | 179.9° |
| C27 | C30 | C31 | C32 | 1.4° | 0.0° |
| C27 | C30 | C31 | H52 | 178.6° | 180.0° |
| N29 | C28 | C33 | C32 | 179.3° | 180.0° |
| N29 | C28 | C33 | H54 | 0.7° | 0.1° |
| C28 | C33 | C32 | C31 | 1.0° | 0.1° |
| C28 | C33 | C32 | H54 | 180.0° | 179.9° |
| C28 | C33 | C32 | H53 | 179.0° | 180.0° |
| C30 | C31 | C32 | H52 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 1.4° | 0.0° |
| C30 | C31 | C32 | H53 | 178.6° | 180.0° |
| C31 | C32 | C33 | H53 | 180.0° | 179.9° |
| C32 | C31 | C30 | H51 | 178.6° | 179.9° |
| C31 | C32 | C33 | H54 | 179.0° | 180.0° |
| C33 | C32 | C31 | H52 | 178.6° | 179.9° |
| H41 | C15 | C12 | H39 | 2.9° | 0.2° |
| H44 | C20 | C19 | H42 | 53.0° | 71.1° |
| H44 | C20 | C19 | H43 | 172.5° | 49.3° |
| H45 | C20 | C19 | H42 | 66.6° | 49.3° |
| H45 | C20 | C19 | H43 | 52.9° | 169.6° |
| H46 | C22 | C23 | H49 | 176.6° | 170.0° |
| H46 | C22 | C23 | H48 | 56.7° | 49.6° |
| H47 | C22 | C23 | H49 | 56.8° | 49.6° |
| H47 | C22 | C23 | H48 | 63.1° | 70.8° |
| H35 | C1 | C2 | H36 | 0.2° | 0.7° |
| H36 | C2 | C3 | H37 | 0.1° | 0.2° |
| H51 | C30 | C31 | H52 | 1.4° | 0.1° |
| H52 | C31 | C32 | H53 | 1.4° | 0.0° |
| H53 | C32 | C33 | H54 | 1.0° | 0.0° |
