I3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O18 | sing | 1.43Å | 1.45Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C13 | O18 | sing | 1.36Å | 1.38Å | |
| C14 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | O16 | sing | 1.36Å | 1.36Å | |
| O16 | C17 | sing | 1.43Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C6 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.39Å | Aromatic |
| N8 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | N8 | sing | 1.31Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | O20 | sing | 1.36Å | 1.38Å | |
| C21 | O20 | sing | 1.36Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| O5 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | O5 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| N25 | C4 | sing | 1.38Å | 1.34Å | |
| C26 | N25 | sing | 1.40Å | 1.33Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| CL3 | C29 | sing | 1.74Å | 1.73Å | |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C19 | H19 | 109.5° | 109.4° |
| O18 | C19 | H19A | 109.5° | 109.5° |
| O18 | C19 | H19B | 109.5° | 109.5° |
| C19 | O18 | C13 | 119.1° | 117.0° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.4° | 109.5° |
| O18 | C13 | C14 | 122.9° | 119.6° |
| O18 | C13 | C12 | 118.2° | 119.5° |
| C14 | C13 | C12 | 118.9° | 120.9° |
| C13 | C14 | C7 | 121.0° | 119.8° |
| C13 | C14 | H14 | 119.5° | 120.1° |
| C13 | C12 | C15 | 120.4° | 120.6° |
| C13 | C12 | O16 | 117.5° | 119.7° |
| C7 | C14 | H14 | 119.5° | 120.1° |
| C14 | C7 | C6 | 119.9° | 119.2° |
| C14 | C7 | N8 | 119.7° | 120.9° |
| C15 | C12 | O16 | 122.1° | 119.6° |
| C12 | C15 | C6 | 120.2° | 119.6° |
| C12 | C15 | H15 | 119.9° | 120.2° |
| C12 | O16 | C17 | 113.8° | 117.0° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.5° |
| O16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C6 | C15 | H15 | 119.9° | 120.1° |
| C15 | C6 | C11 | 121.6° | 121.2° |
| C15 | C6 | C7 | 119.7° | 119.8° |
| C11 | C6 | C7 | 118.8° | 119.0° |
| C6 | C11 | C10 | 118.8° | 117.9° |
| C6 | C11 | O20 | 118.3° | 121.0° |
| C6 | C7 | N8 | 120.4° | 119.9° |
| C7 | N8 | C9 | 121.9° | 121.6° |
| N8 | C9 | C10 | 120.8° | 121.8° |
| N8 | C9 | H9 | 119.6° | 119.1° |
| C10 | C9 | H9 | 119.6° | 119.1° |
| C9 | C10 | C11 | 119.3° | 119.7° |
| C9 | C10 | H10 | 120.4° | 120.1° |
| C11 | C10 | H10 | 120.3° | 120.1° |
| C10 | C11 | O20 | 122.9° | 121.1° |
| C11 | O20 | C21 | 122.2° | 118.0° |
| O20 | C21 | C22 | 122.1° | 119.9° |
| O20 | C21 | C24 | 117.1° | 119.9° |
| C22 | C21 | C24 | 120.8° | 120.2° |
| C21 | C22 | C2 | 120.4° | 119.7° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| C21 | C24 | C23 | 119.4° | 120.5° |
| C21 | C24 | H24 | 120.3° | 119.8° |
| C2 | C22 | H22 | 119.8° | 120.2° |
| C22 | C2 | C1 | 118.0° | 119.7° |
| C22 | C2 | N3 | 133.6° | 133.6° |
| C23 | C24 | H24 | 120.3° | 119.8° |
| C24 | C23 | C1 | 119.7° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.1° |
| C1 | C23 | H23 | 120.1° | 119.9° |
| C23 | C1 | C2 | 121.7° | 119.9° |
| C23 | C1 | O5 | 130.7° | 133.8° |
| C2 | C1 | O5 | 107.6° | 106.3° |
| C1 | C2 | N3 | 108.4° | 106.7° |
| C1 | O5 | C4 | 106.5° | 108.2° |
| O5 | C4 | N3 | 111.0° | 110.1° |
| O5 | C4 | N25 | 118.4° | 125.0° |
| C2 | N3 | C4 | 106.6° | 108.7° |
| N3 | C4 | N25 | 130.6° | 124.9° |
| C4 | N25 | C26 | 126.7° | 120.0° |
| C4 | N25 | HN25 | 116.7° | 120.0° |
| C26 | N25 | HN25 | 116.7° | 120.0° |
| N25 | C26 | C27 | 121.4° | 120.1° |
| N25 | C26 | C31 | 118.5° | 120.0° |
| C27 | C26 | C31 | 120.1° | 119.9° |
| C26 | C27 | C28 | 120.8° | 119.9° |
| C26 | C27 | H27 | 119.6° | 120.0° |
| C26 | C31 | C30 | 119.4° | 119.9° |
| C26 | C31 | H31 | 120.3° | 120.1° |
| C28 | C27 | H27 | 119.6° | 120.1° |
| C27 | C28 | C29 | 119.0° | 120.1° |
| C27 | C28 | H28 | 120.5° | 119.9° |
| C29 | C28 | H28 | 120.5° | 120.0° |
| C28 | C29 | CL3 | 118.9° | 119.9° |
| C28 | C29 | C30 | 120.7° | 120.1° |
| CL3 | C29 | C30 | 120.4° | 119.9° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C29 | C30 | H30 | 120.0° | 119.9° |
| C31 | C30 | H30 | 120.0° | 120.0° |
| C30 | C31 | H31 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C19 | H19 | H19A | 120.0° | 120.0° |
| O18 | C19 | H19 | H19B | 120.0° | 120.0° |
| O18 | C19 | H19A | H19B | 120.0° | 120.1° |
| C19 | O18 | C13 | C14 | 2.3° | 0.3° |
| C19 | O18 | C13 | C12 | 178.0° | 180.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H19 | C19 | O18 | C13 | 180.0° | 60.0° |
| H19A | C19 | O18 | C13 | 60.0° | 59.9° |
| H19B | C19 | O18 | C13 | 60.0° | 180.0° |
| O18 | C13 | C14 | C12 | 179.7° | 179.7° |
| O18 | C13 | C14 | C7 | 179.3° | 180.0° |
| O18 | C13 | C14 | H14 | 0.7° | 0.0° |
| O18 | C13 | C12 | C15 | 179.2° | 180.0° |
| O18 | C13 | C12 | O16 | 0.0° | 0.1° |
| C13 | C14 | C7 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C15 | 0.6° | 0.3° |
| C14 | C13 | C12 | O16 | 179.8° | 179.8° |
| C13 | C14 | C7 | C6 | 0.4° | 0.0° |
| C13 | C14 | C7 | N8 | 179.9° | 180.0° |
| C12 | C13 | C14 | C7 | 0.4° | 0.3° |
| C12 | C13 | C14 | H14 | 179.6° | 179.8° |
| C13 | C12 | C15 | O16 | 179.1° | 179.9° |
| C13 | C12 | O16 | C17 | 178.6° | 180.0° |
| C13 | C12 | C15 | C6 | 0.7° | 0.1° |
| C13 | C12 | C15 | H15 | 179.2° | 179.9° |
| C14 | C7 | C6 | C15 | 0.5° | 0.2° |
| C14 | C7 | C6 | C11 | 179.8° | 180.0° |
| C14 | C7 | C6 | N8 | 179.5° | 180.0° |
| C14 | C7 | N8 | C9 | 180.0° | 180.0° |
| H14 | C14 | C7 | C6 | 179.6° | 180.0° |
| H14 | C14 | C7 | N8 | 0.1° | 0.0° |
| C15 | C12 | O16 | C17 | 2.2° | 0.1° |
| C12 | C15 | C6 | H15 | 180.0° | 179.9° |
| C12 | C15 | C6 | C11 | 179.6° | 180.0° |
| C12 | C15 | C6 | C7 | 0.7° | 0.1° |
| C12 | O16 | C17 | H17 | 180.0° | 60.0° |
| C12 | O16 | C17 | H17A | 60.0° | 60.0° |
| C12 | O16 | C17 | H17B | 60.0° | 180.0° |
| O16 | C12 | C15 | C6 | 179.9° | 180.0° |
| O16 | C12 | C15 | H15 | 0.1° | 0.1° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C15 | C6 | C11 | C7 | 179.7° | 179.9° |
| C15 | C6 | C7 | N8 | 180.0° | 179.8° |
| C15 | C6 | C11 | C10 | 179.5° | 179.8° |
| C15 | C6 | C11 | O20 | 0.3° | 0.1° |
| H15 | C15 | C6 | C11 | 0.4° | 0.2° |
| H15 | C15 | C6 | C7 | 179.3° | 179.7° |
| C11 | C6 | C7 | N8 | 0.3° | 0.1° |
| C6 | C11 | C10 | C9 | 0.4° | 0.0° |
| C6 | C11 | C10 | O20 | 179.8° | 179.9° |
| C6 | C11 | C10 | H10 | 179.6° | 180.0° |
| C6 | C11 | O20 | C21 | 179.9° | 175.3° |
| C6 | C7 | N8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.1° |
| C7 | C6 | C11 | O20 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 0.2° | 0.0° |
| C7 | N8 | C9 | H9 | 179.8° | 180.0° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 0.2° | 0.0° |
| N8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O20 | 179.8° | 179.9° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | O20 | C21 | 0.3° | 4.8° |
| H10 | C10 | C11 | O20 | 0.2° | 0.1° |
| C11 | O20 | C21 | C22 | 66.9° | 76.2° |
| C11 | O20 | C21 | C24 | 114.7° | 104.0° |
| O20 | C21 | C22 | C24 | 178.4° | 179.8° |
| O20 | C21 | C22 | C2 | 179.1° | 180.0° |
| O20 | C21 | C22 | H22 | 0.9° | 0.0° |
| O20 | C21 | C24 | C23 | 178.9° | 179.9° |
| O20 | C21 | C24 | H24 | 1.2° | 0.1° |
| C21 | C22 | C2 | H22 | 180.0° | 180.0° |
| C22 | C21 | C24 | C23 | 0.4° | 0.2° |
| C22 | C21 | C24 | H24 | 179.6° | 179.7° |
| C21 | C22 | C2 | C1 | 0.9° | 0.0° |
| C21 | C22 | C2 | N3 | 179.0° | 180.0° |
| C24 | C21 | C22 | C2 | 0.7° | 0.2° |
| C24 | C21 | C22 | H22 | 179.3° | 179.8° |
| C21 | C24 | C23 | H24 | 180.0° | 179.9° |
| C21 | C24 | C23 | C1 | 0.3° | 0.1° |
| C21 | C24 | C23 | H23 | 179.7° | 179.9° |
| C22 | C2 | C1 | C23 | 0.8° | 0.2° |
| C22 | C2 | C1 | N3 | 179.9° | 180.0° |
| C22 | C2 | C1 | O5 | 179.9° | 179.9° |
| C22 | C2 | N3 | C4 | 179.9° | 179.7° |
| H22 | C22 | C2 | C1 | 179.1° | 180.0° |
| H22 | C22 | C2 | N3 | 1.0° | 0.0° |
| C24 | C23 | C1 | H23 | 180.0° | 180.0° |
| C24 | C23 | C1 | C2 | 0.5° | 0.3° |
| C24 | C23 | C1 | O5 | 179.6° | 179.9° |
| H24 | C24 | C23 | C1 | 179.7° | 180.0° |
| H24 | C24 | C23 | H23 | 0.3° | 0.1° |
| C23 | C1 | C2 | O5 | 179.3° | 179.9° |
| C23 | C1 | O5 | C4 | 179.2° | 180.0° |
| C23 | C1 | C2 | N3 | 179.1° | 179.8° |
| H23 | C23 | C1 | C2 | 179.5° | 179.8° |
| H23 | C23 | C1 | O5 | 0.4° | 0.1° |
| C2 | C1 | O5 | C4 | 0.0° | 0.2° |
| C1 | C2 | N3 | C4 | 0.2° | 0.3° |
| O5 | C1 | C2 | N3 | 0.2° | 0.1° |
| C1 | O5 | C4 | N3 | 0.1° | 0.4° |
| C1 | O5 | C4 | N25 | 179.4° | 179.9° |
| O5 | C4 | N3 | C2 | 0.2° | 0.5° |
| O5 | C4 | N3 | N25 | 179.1° | 179.5° |
| O5 | C4 | N25 | C26 | 171.0° | 7.2° |
| O5 | C4 | N25 | HN25 | 9.0° | 172.9° |
| C2 | N3 | C4 | N25 | 179.3° | 180.0° |
| N3 | C4 | N25 | C26 | 9.9° | 173.4° |
| N3 | C4 | N25 | HN25 | 170.1° | 6.6° |
| C4 | N25 | C26 | HN25 | 180.0° | 180.0° |
| C4 | N25 | C26 | C27 | 41.7° | 26.2° |
| C4 | N25 | C26 | C31 | 140.6° | 154.1° |
| N25 | C26 | C27 | C31 | 177.7° | 179.8° |
| N25 | C26 | C27 | C28 | 178.5° | 180.0° |
| N25 | C26 | C27 | H27 | 1.5° | 0.0° |
| N25 | C26 | C31 | C30 | 178.5° | 179.7° |
| N25 | C26 | C31 | H31 | 1.6° | 0.3° |
| HN25 | N25 | C26 | C27 | 138.3° | 153.8° |
| HN25 | N25 | C26 | C31 | 39.4° | 25.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.1° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C26 | C31 | C30 | 0.7° | 0.6° |
| C27 | C26 | C31 | H31 | 179.3° | 180.0° |
| C31 | C26 | C27 | C28 | 0.8° | 0.3° |
| C31 | C26 | C27 | H27 | 179.2° | 179.7° |
| C26 | C31 | C30 | C29 | 0.1° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.4° |
| C26 | C31 | C30 | H30 | 179.9° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | CL3 | 179.5° | 180.0° |
| C27 | C28 | C29 | C30 | 0.3° | 0.1° |
| H27 | C27 | C28 | C29 | 179.7° | 179.9° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| C28 | C29 | CL3 | C30 | 179.8° | 179.9° |
| C28 | C29 | C30 | C31 | 0.4° | 0.2° |
| C28 | C29 | C30 | H30 | 179.6° | 180.0° |
| H28 | C28 | C29 | CL3 | 0.5° | 0.1° |
| H28 | C28 | C29 | C30 | 179.7° | 180.0° |
| CL3 | C29 | C30 | C31 | 179.4° | 179.7° |
| CL3 | C29 | C30 | H30 | 0.6° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.7° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| H30 | C30 | C31 | H31 | 0.1° | 0.3° |
