A1IZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C4 | sing | 1.46Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.51Å | |
| N12 | C13 | sing | 1.40Å | 1.45Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.73Å | |
| C15 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.37Å | |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C17 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C22 | sing | 1.35Å | 1.41Å | |
| C22 | C23 | sing | 1.43Å | 1.46Å | |
| C23 | C24 | trip | 1.17Å | 1.18Å | |
| C22 | O25 | doub | 1.22Å | 1.22Å | |
| C11 | C26 | sing | 1.51Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | S30 | sing | 1.76Å | 1.77Å | |
| S30 | O31 | doub | 1.42Å | 1.46Å | |
| S30 | N32 | sing | 1.66Å | 1.57Å | |
| S30 | O33 | doub | 1.42Å | 1.43Å | |
| C29 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.05Å | 1.06Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N32 | H32A | sing | 0.97Å | 1.00Å | |
| N32 | H32B | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 124.0° | 120.0° |
| O1 | C2 | C11 | 121.6° | 120.1° |
| C2 | N3 | C4 | 123.1° | 120.0° |
| N3 | C2 | C11 | 114.3° | 120.0° |
| C2 | N3 | H3 | 118.4° | 120.0° |
| N3 | C4 | C5 | 113.7° | 109.5° |
| C4 | N3 | H3 | 118.5° | 120.0° |
| N3 | C4 | H4A | 108.4° | 109.4° |
| N3 | C4 | H4B | 108.4° | 109.5° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | C10 | 121.3° | 120.0° |
| C5 | C4 | H4A | 108.4° | 109.5° |
| C5 | C4 | H4B | 108.4° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | C10 | 118.9° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C5 | 120.6° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.1° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C2 | C11 | N12 | 110.3° | 109.4° |
| C2 | C11 | C26 | 112.5° | 109.5° |
| C2 | C11 | H11 | 104.2° | 109.5° |
| C11 | N12 | C13 | 116.1° | 120.0° |
| C11 | N12 | C22 | 121.0° | 120.0° |
| N12 | C11 | C26 | 119.5° | 109.4° |
| N12 | C11 | H11 | 104.5° | 109.4° |
| N12 | C13 | C14 | 118.3° | 120.0° |
| C13 | N12 | C22 | 122.2° | 120.0° |
| N12 | C13 | C21 | 120.4° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | C21 | 119.1° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | CL16 | 117.4° | 120.1° |
| C14 | C15 | C17 | 121.3° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| CL16 | C15 | C17 | 120.4° | 120.0° |
| C15 | C17 | O18 | 118.2° | 120.0° |
| C15 | C17 | C20 | 118.5° | 120.0° |
| C17 | O18 | C19 | 119.7° | 116.9° |
| O18 | C17 | C20 | 123.2° | 120.0° |
| O18 | C19 | H19A | 109.5° | 109.5° |
| O18 | C19 | H19C | 109.5° | 109.4° |
| O18 | C19 | H19B | 109.5° | 109.4° |
| C17 | C20 | C21 | 120.4° | 120.0° |
| C17 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C13 | 120.7° | 120.1° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| N12 | C22 | C23 | 119.2° | 120.0° |
| N12 | C22 | O25 | 123.0° | 120.0° |
| C22 | C23 | C24 | 173.2° | 180.0° |
| C23 | C22 | O25 | 117.7° | 120.0° |
| C23 | C24 | H24 | 180.0° | 179.9° |
| C11 | C26 | C27 | 117.2° | 119.9° |
| C11 | C26 | C35 | 124.7° | 120.1° |
| C26 | C11 | H11 | 104.1° | 109.5° |
| C26 | C27 | C28 | 121.6° | 120.0° |
| C27 | C26 | C35 | 117.9° | 120.0° |
| C26 | C27 | H27 | 119.2° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C28 | C27 | H27 | 119.2° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C28 | C29 | S30 | 117.4° | 120.0° |
| C28 | C29 | C34 | 120.4° | 120.0° |
| C29 | C28 | H28 | 120.0° | 120.0° |
| C29 | S30 | O31 | 106.3° | 106.4° |
| C29 | S30 | N32 | 108.3° | 107.2° |
| C29 | S30 | O33 | 107.3° | 106.4° |
| S30 | C29 | C34 | 122.2° | 120.0° |
| O31 | S30 | N32 | 107.1° | 106.4° |
| O31 | S30 | O33 | 118.9° | 123.2° |
| N32 | S30 | O33 | 108.6° | 106.4° |
| S30 | N32 | H32A | 109.5° | 120.0° |
| S30 | N32 | H32B | 109.5° | 120.0° |
| C29 | C34 | C35 | 118.8° | 120.0° |
| C29 | C34 | H34 | 120.6° | 120.0° |
| C34 | C35 | C26 | 121.2° | 120.0° |
| C35 | C34 | H34 | 120.6° | 120.0° |
| C34 | C35 | H35 | 119.4° | 120.0° |
| C5 | C10 | H10 | 119.7° | 120.1° |
| C13 | C21 | H21 | 119.7° | 119.9° |
| C26 | C35 | H35 | 119.4° | 119.9° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| H19A | C19 | H19C | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.4° | 109.5° |
| H19C | C19 | H19B | 109.5° | 109.5° |
| H32A | N32 | H32B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C11 | 178.1° | 179.7° |
| O1 | C2 | N3 | C4 | 12.3° | 0.0° |
| O1 | C2 | C11 | N12 | 95.8° | 0.0° |
| O1 | C2 | C11 | C26 | 40.4° | 120.0° |
| O1 | C2 | N3 | H3 | 167.7° | 180.0° |
| O1 | C2 | C11 | H11 | 152.5° | 119.9° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 163.3° | 180.0° |
| N3 | C2 | C11 | N12 | 82.4° | 179.7° |
| N3 | C2 | C11 | C26 | 141.5° | 60.3° |
| C2 | N3 | C4 | H4A | 76.0° | 60.0° |
| C2 | N3 | C4 | H4B | 42.7° | 60.0° |
| N3 | C2 | C11 | H11 | 29.3° | 59.8° |
| N3 | C4 | C5 | H4A | 120.6° | 120.0° |
| N3 | C4 | C5 | H4B | 120.6° | 120.0° |
| N3 | C4 | C5 | C6 | 176.3° | 90.0° |
| C4 | N3 | C2 | C11 | 169.5° | 179.7° |
| N3 | C4 | C5 | C10 | 5.6° | 90.3° |
| N3 | C4 | H4A | H4B | 118.1° | 120.0° |
| C4 | C5 | C6 | C10 | 178.2° | 179.7° |
| C4 | C5 | C6 | C7 | 178.1° | 180.0° |
| C4 | C5 | C10 | C9 | 178.1° | 179.8° |
| C5 | C4 | N3 | H3 | 16.7° | 0.1° |
| C5 | C4 | H4A | H4B | 118.1° | 120.0° |
| C4 | C5 | C6 | H6 | 1.9° | 0.0° |
| C4 | C5 | C10 | H10 | 1.9° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C6 | C5 | C4 | H4A | 55.6° | 30.0° |
| C6 | C5 | C4 | H4B | 63.1° | 150.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C10 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.2° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.0° | 0.4° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C2 | C11 | N12 | C26 | 132.7° | 120.0° |
| C2 | C11 | N12 | H11 | 111.5° | 120.0° |
| C2 | C11 | N12 | C13 | 25.0° | 114.7° |
| C2 | C11 | N12 | C22 | 145.5° | 65.3° |
| C2 | C11 | C26 | H11 | 112.3° | 120.1° |
| C2 | C11 | C26 | C27 | 153.0° | 118.0° |
| C2 | C11 | C26 | C35 | 22.8° | 62.3° |
| C11 | C2 | N3 | H3 | 10.5° | 0.3° |
| C11 | N12 | C13 | C22 | 170.3° | 179.9° |
| C11 | N12 | C13 | C14 | 56.7° | 69.7° |
| C11 | N12 | C22 | C23 | 138.3° | 175.0° |
| C11 | N12 | C22 | O25 | 40.1° | 5.0° |
| N12 | C11 | C26 | H11 | 116.0° | 120.0° |
| N12 | C11 | C26 | C27 | 75.3° | 122.1° |
| C11 | N12 | C13 | C21 | 106.3° | 110.6° |
| N12 | C11 | C26 | C35 | 108.9° | 57.6° |
| N12 | C13 | C14 | C21 | 163.3° | 179.7° |
| N12 | C13 | C14 | C15 | 160.4° | 180.0° |
| N12 | C13 | C21 | C20 | 160.6° | 179.8° |
| C13 | N12 | C22 | C23 | 31.5° | 5.0° |
| C13 | N12 | C22 | O25 | 150.1° | 175.0° |
| C13 | N12 | C11 | C26 | 107.8° | 5.3° |
| C13 | N12 | C11 | H11 | 136.5° | 125.3° |
| N12 | C13 | C14 | H14 | 19.6° | 0.1° |
| N12 | C13 | C21 | H21 | 19.4° | 0.2° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL16 | 167.1° | 180.0° |
| C13 | C14 | C15 | C17 | 2.4° | 0.0° |
| C14 | C13 | C21 | C20 | 2.3° | 0.5° |
| C14 | C13 | N12 | C22 | 113.6° | 110.4° |
| C14 | C13 | C21 | H21 | 177.7° | 179.9° |
| C14 | C15 | CL16 | C17 | 169.6° | 180.0° |
| C14 | C15 | C17 | O18 | 179.3° | 180.0° |
| C14 | C15 | C17 | C20 | 1.2° | 0.0° |
| C15 | C14 | C13 | C21 | 2.9° | 0.3° |
| CL16 | C15 | C17 | O18 | 10.1° | 0.0° |
| CL16 | C15 | C17 | C20 | 167.9° | 180.0° |
| CL16 | C15 | C14 | H14 | 12.9° | 0.1° |
| C15 | C17 | O18 | C20 | 178.0° | 180.0° |
| C15 | C17 | O18 | C19 | 1.2° | 180.0° |
| C15 | C17 | C20 | C21 | 0.7° | 0.2° |
| C17 | C15 | C14 | H14 | 177.6° | 180.0° |
| C15 | C17 | C20 | H20 | 179.4° | 180.0° |
| O18 | C17 | C20 | C21 | 178.6° | 179.8° |
| C17 | O18 | C19 | H19A | 180.0° | 60.0° |
| C17 | O18 | C19 | H19C | 60.0° | 60.0° |
| C17 | O18 | C19 | H19B | 60.0° | 180.0° |
| O18 | C17 | C20 | H20 | 1.4° | 0.1° |
| C19 | O18 | C17 | C20 | 179.2° | 0.0° |
| O18 | C19 | H19A | H19C | 120.0° | 120.0° |
| O18 | C19 | H19A | H19B | 120.0° | 120.0° |
| O18 | C19 | H19C | H19B | 120.0° | 119.9° |
| C17 | C20 | C21 | H20 | 180.0° | 179.7° |
| C17 | C20 | C21 | C13 | 1.2° | 0.5° |
| C17 | C20 | C21 | H21 | 178.8° | 180.0° |
| C20 | C21 | C13 | H21 | 180.0° | 179.6° |
| N12 | C22 | C23 | O25 | 178.5° | 180.0° |
| N12 | C22 | C23 | C24 | 139.4° | 115.7° |
| C22 | N12 | C11 | C26 | 81.8° | 174.8° |
| C22 | N12 | C13 | C21 | 83.4° | 69.3° |
| C22 | N12 | C11 | H11 | 34.0° | 54.7° |
| C22 | C23 | C24 | H24 | 169.5° | 170.3° |
| C24 | C23 | C22 | O25 | 39.0° | 64.3° |
| C11 | C26 | C27 | C35 | 176.1° | 179.7° |
| C11 | C26 | C27 | C28 | 176.3° | 180.0° |
| C11 | C26 | C35 | C34 | 176.1° | 179.8° |
| C11 | C26 | C27 | H27 | 3.7° | 0.0° |
| C11 | C26 | C35 | H35 | 3.9° | 0.2° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C27 | C26 | C35 | C34 | 0.3° | 0.5° |
| C27 | C26 | C11 | H11 | 40.7° | 2.1° |
| C26 | C27 | C28 | H28 | 179.9° | 179.9° |
| C27 | C26 | C35 | H35 | 179.7° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | S30 | 179.7° | 180.0° |
| C27 | C28 | C29 | C34 | 0.2° | 0.0° |
| C28 | C27 | C26 | C35 | 0.2° | 0.3° |
| C28 | C29 | S30 | C34 | 179.5° | 180.0° |
| C28 | C29 | S30 | O31 | 18.7° | 23.6° |
| C28 | C29 | S30 | N32 | 133.5° | 90.0° |
| C28 | C29 | S30 | O33 | 109.5° | 156.5° |
| C28 | C29 | C34 | C35 | 0.1° | 0.1° |
| C29 | C28 | C27 | H27 | 180.0° | 180.0° |
| C28 | C29 | C34 | H34 | 179.9° | 180.0° |
| C29 | S30 | O31 | N32 | 115.5° | 114.1° |
| C29 | S30 | O31 | O33 | 121.0° | 122.9° |
| C29 | S30 | N32 | O33 | 116.2° | 113.5° |
| S30 | C29 | C34 | C35 | 179.5° | 179.8° |
| S30 | C29 | C28 | H28 | 0.3° | 0.0° |
| C29 | S30 | N32 | H32A | 180.0° | 0.0° |
| C29 | S30 | N32 | H32B | 60.0° | 180.0° |
| S30 | C29 | C34 | H34 | 0.4° | 0.0° |
| O31 | S30 | N32 | O33 | 129.7° | 132.9° |
| O31 | S30 | C29 | C34 | 161.8° | 156.5° |
| O31 | S30 | N32 | H32A | 65.8° | 113.5° |
| O31 | S30 | N32 | H32B | 54.2° | 66.4° |
| N32 | S30 | C29 | C34 | 47.1° | 89.9° |
| S30 | N32 | H32A | H32B | 120.0° | 180.0° |
| O33 | S30 | C29 | C34 | 70.0° | 23.6° |
| O33 | S30 | N32 | H32A | 63.8° | 113.6° |
| O33 | S30 | N32 | H32B | 176.2° | 66.5° |
| C29 | C34 | C35 | H34 | 180.0° | 179.9° |
| C29 | C34 | C35 | C26 | 0.2° | 0.4° |
| C34 | C29 | C28 | H28 | 179.8° | 180.0° |
| C29 | C34 | C35 | H35 | 179.8° | 180.0° |
| C34 | C35 | C26 | H35 | 180.0° | 179.6° |
| C10 | C5 | C4 | H4A | 126.2° | 149.7° |
| C10 | C5 | C4 | H4B | 115.1° | 29.7° |
| C10 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C10 | C9 | H9 | 180.0° | 179.7° |
| C21 | C13 | C14 | H14 | 177.1° | 179.8° |
| C13 | C21 | C20 | H20 | 178.8° | 179.8° |
| C35 | C26 | C11 | H11 | 135.1° | 177.6° |
| C35 | C26 | C27 | H27 | 179.8° | 179.7° |
| C26 | C35 | C34 | H34 | 179.8° | 179.7° |
| H3 | N3 | C4 | H4A | 104.0° | 120.0° |
| H3 | N3 | C4 | H4B | 137.3° | 120.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.2° |
| H19A | C19 | H19C | H19B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 1.2° | 0.2° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.2° |
