KCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | sing | 1.54Å | 1.55Å | |
| C27 | C26 | sing | 1.54Å | 1.55Å | |
| C28 | C29 | sing | 1.54Å | 1.54Å | |
| C29 | N25 | sing | 1.49Å | 1.46Å | |
| C26 | N25 | sing | 1.49Å | 1.48Å | |
| N25 | C22 | sing | 1.39Å | 1.39Å | |
| C22 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.31Å | Aromatic |
| C19 | C2 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| N12 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | N18 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.48Å | |
| C10 | N18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.40Å | |
| C2 | N3 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 101.6° | 105.1° |
| C27 | C28 | C29 | 102.8° | 105.1° |
| C28 | C27 | H13 | 111.4° | 110.4° |
| C28 | C27 | H14 | 111.4° | 110.3° |
| C27 | C28 | H21 | 111.1° | 110.3° |
| C27 | C28 | H22 | 111.1° | 110.3° |
| C27 | C26 | N25 | 107.4° | 104.6° |
| C26 | C27 | H13 | 111.4° | 110.3° |
| C26 | C27 | H14 | 111.4° | 110.3° |
| C27 | C26 | H19 | 110.0° | 110.4° |
| C27 | C26 | H20 | 110.0° | 110.4° |
| C28 | C29 | N25 | 104.9° | 104.6° |
| C29 | C28 | H21 | 111.1° | 110.4° |
| C29 | C28 | H22 | 111.1° | 110.4° |
| C28 | C29 | H23 | 110.6° | 110.4° |
| C28 | C29 | H24 | 110.6° | 110.4° |
| C29 | N25 | C26 | 108.8° | 104.2° |
| C29 | N25 | C22 | 125.3° | 111.0° |
| N25 | C29 | H23 | 110.6° | 110.4° |
| N25 | C29 | H24 | 110.6° | 110.4° |
| C26 | N25 | C22 | 125.9° | 111.0° |
| N25 | C26 | H19 | 110.0° | 110.4° |
| N25 | C26 | H20 | 110.0° | 110.4° |
| N25 | C22 | N23 | 122.0° | 119.8° |
| N25 | C22 | C21 | 116.3° | 119.7° |
| N23 | C22 | C21 | 121.7° | 120.6° |
| C22 | N23 | C24 | 120.4° | 121.6° |
| C22 | C21 | C20 | 118.7° | 119.1° |
| C22 | C21 | H11 | 120.6° | 120.4° |
| N23 | C24 | C19 | 119.9° | 120.9° |
| N23 | C24 | H12 | 120.1° | 119.6° |
| C21 | C20 | C19 | 119.2° | 118.5° |
| C20 | C21 | H11 | 120.7° | 120.5° |
| C21 | C20 | H18 | 120.4° | 120.7° |
| C24 | C19 | C20 | 120.2° | 119.3° |
| C24 | C19 | C2 | 124.4° | 120.3° |
| C19 | C24 | H12 | 120.0° | 119.6° |
| C20 | C19 | C2 | 115.4° | 120.4° |
| C19 | C20 | H18 | 120.4° | 120.8° |
| N8 | C7 | C6 | 121.3° | 120.7° |
| C7 | N8 | C9 | 121.7° | 122.0° |
| N8 | C7 | H6 | 119.3° | 119.7° |
| C7 | C6 | C10 | 120.5° | 120.5° |
| C7 | C6 | C5 | 118.4° | 118.9° |
| C6 | C7 | H6 | 119.4° | 119.6° |
| N8 | C9 | C4 | 121.4° | 121.0° |
| N8 | C9 | H16 | 119.3° | 119.5° |
| C19 | C2 | N3 | 114.0° | 109.5° |
| C19 | C2 | C1 | 110.2° | 109.4° |
| C19 | C2 | H4 | 107.4° | 109.4° |
| N12 | C11 | C10 | 108.9° | 108.5° |
| C11 | N12 | C13 | 109.2° | 109.4° |
| N12 | C11 | H7 | 125.5° | 125.7° |
| C11 | C10 | C6 | 127.1° | 126.6° |
| C11 | C10 | N18 | 106.4° | 106.8° |
| C10 | C11 | H7 | 125.5° | 125.7° |
| N12 | C13 | C14 | 132.0° | 132.1° |
| N12 | C13 | N18 | 108.3° | 108.3° |
| C14 | C13 | N18 | 119.7° | 119.6° |
| C13 | C14 | C15 | 119.5° | 119.3° |
| C13 | C14 | H17 | 120.2° | 120.3° |
| C13 | N18 | C10 | 107.1° | 106.9° |
| C13 | N18 | C17 | 120.4° | 120.5° |
| C6 | C10 | N18 | 126.5° | 126.6° |
| C10 | C6 | C5 | 121.1° | 120.5° |
| C10 | N18 | C17 | 132.5° | 132.6° |
| C14 | C15 | C16 | 119.5° | 119.7° |
| C14 | C15 | H8 | 120.2° | 120.1° |
| C15 | C14 | H17 | 120.2° | 120.4° |
| C6 | C5 | C4 | 118.2° | 118.2° |
| C6 | C5 | H5 | 120.9° | 120.9° |
| N18 | C17 | C16 | 120.7° | 120.6° |
| N18 | C17 | H10 | 119.6° | 119.7° |
| C9 | C4 | C5 | 119.0° | 119.1° |
| C9 | C4 | N3 | 121.4° | 120.4° |
| C4 | C9 | H16 | 119.3° | 119.5° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C16 | C15 | H8 | 120.3° | 120.1° |
| C15 | C16 | H9 | 119.9° | 119.9° |
| C17 | C16 | H9 | 119.9° | 119.8° |
| C16 | C17 | H10 | 119.6° | 119.7° |
| C5 | C4 | N3 | 119.6° | 120.4° |
| C4 | C5 | H5 | 120.9° | 120.9° |
| C4 | N3 | C2 | 123.0° | 120.0° |
| C4 | N3 | H15 | 106.0° | 120.0° |
| N3 | C2 | C1 | 110.0° | 109.5° |
| N3 | C2 | H4 | 107.9° | 109.5° |
| C2 | N3 | H15 | 106.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H13 | C27 | H14 | 109.5° | 110.4° |
| H19 | C26 | H20 | 109.5° | 110.5° |
| H21 | C28 | H22 | 109.5° | 110.3° |
| H23 | C29 | H24 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H13 | 118.7° | 118.9° |
| C28 | C27 | C26 | H14 | 118.7° | 118.9° |
| C27 | C28 | C29 | H21 | 118.9° | 118.8° |
| C27 | C28 | C29 | H22 | 118.9° | 118.9° |
| C27 | C28 | C29 | N25 | 36.2° | 23.8° |
| C28 | C27 | C26 | N25 | 24.2° | 23.9° |
| C28 | C27 | H13 | H14 | 123.7° | 122.2° |
| C28 | C27 | C26 | H19 | 143.9° | 94.9° |
| C28 | C27 | C26 | H20 | 95.5° | 142.7° |
| C27 | C28 | H21 | H22 | 123.1° | 122.1° |
| C27 | C28 | C29 | H23 | 155.5° | 95.0° |
| C27 | C28 | C29 | H24 | 83.1° | 142.6° |
| C26 | C27 | C28 | C29 | 36.2° | 0.0° |
| C27 | C26 | N25 | C29 | 2.1° | 39.5° |
| C27 | C26 | N25 | H19 | 119.7° | 118.8° |
| C27 | C26 | N25 | H20 | 119.7° | 118.8° |
| C27 | C26 | N25 | C22 | 179.8° | 159.1° |
| C26 | C27 | H13 | H14 | 123.7° | 122.1° |
| C27 | C26 | H19 | H20 | 121.0° | 122.4° |
| C26 | C27 | C28 | H21 | 82.7° | 118.9° |
| C26 | C27 | C28 | H22 | 155.1° | 118.9° |
| C28 | C29 | N25 | H23 | 119.3° | 118.8° |
| C28 | C29 | N25 | H24 | 119.3° | 118.8° |
| C28 | C29 | N25 | C26 | 21.3° | 39.5° |
| C28 | C29 | N25 | C22 | 156.4° | 159.0° |
| C29 | C28 | C27 | H13 | 82.5° | 118.9° |
| C29 | C28 | C27 | H14 | 154.9° | 118.9° |
| C29 | C28 | H21 | H22 | 123.1° | 122.2° |
| C28 | C29 | H23 | H24 | 122.1° | 122.4° |
| C29 | N25 | C26 | C22 | 177.8° | 119.6° |
| C29 | N25 | C22 | N23 | 18.6° | 115.4° |
| C29 | N25 | C22 | C21 | 159.0° | 64.4° |
| C29 | N25 | C26 | H19 | 121.8° | 79.3° |
| C29 | N25 | C26 | H20 | 117.6° | 158.3° |
| N25 | C29 | C28 | H21 | 82.7° | 95.0° |
| N25 | C29 | C28 | H22 | 155.2° | 142.8° |
| N25 | C29 | H23 | H24 | 122.1° | 122.4° |
| C26 | N25 | C22 | N23 | 164.0° | 0.0° |
| C26 | N25 | C22 | C21 | 18.4° | 179.8° |
| N25 | C26 | C27 | H13 | 94.5° | 95.1° |
| N25 | C26 | C27 | H14 | 142.9° | 142.8° |
| N25 | C26 | H19 | H20 | 121.0° | 122.4° |
| C26 | N25 | C29 | H23 | 140.7° | 79.3° |
| C26 | N25 | C29 | H24 | 98.0° | 158.3° |
| N25 | C22 | N23 | C21 | 177.5° | 179.7° |
| N25 | C22 | N23 | C24 | 178.5° | 179.9° |
| N25 | C22 | C21 | C20 | 178.0° | 179.9° |
| N25 | C22 | C21 | H11 | 2.1° | 0.0° |
| C22 | N25 | C26 | H19 | 60.5° | 40.3° |
| C22 | N25 | C26 | H20 | 60.2° | 82.2° |
| C22 | N25 | C29 | H23 | 37.1° | 40.2° |
| C22 | N25 | C29 | H24 | 84.3° | 82.2° |
| N23 | C22 | C21 | C20 | 0.3° | 0.2° |
| C22 | N23 | C24 | C19 | 1.0° | 0.1° |
| N23 | C22 | C21 | H11 | 179.7° | 179.7° |
| C22 | N23 | C24 | H12 | 179.0° | 180.0° |
| C21 | C22 | N23 | C24 | 0.9° | 0.2° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.1° |
| C22 | C21 | C20 | H18 | 179.7° | 179.9° |
| N23 | C24 | C19 | H12 | 180.0° | 179.9° |
| N23 | C24 | C19 | C20 | 0.5° | 0.3° |
| N23 | C24 | C19 | C2 | 177.8° | 180.0° |
| C21 | C20 | C19 | C24 | 0.2° | 0.3° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C21 | C20 | C19 | C2 | 178.6° | 180.0° |
| C24 | C19 | C20 | C2 | 178.4° | 179.7° |
| C24 | C19 | C2 | N3 | 40.9° | 40.0° |
| C24 | C19 | C2 | C1 | 83.4° | 80.0° |
| C24 | C19 | C2 | H4 | 160.3° | 160.0° |
| C24 | C19 | C20 | H18 | 179.8° | 179.7° |
| C20 | C19 | C2 | N3 | 140.8° | 140.3° |
| C20 | C19 | C2 | C1 | 95.0° | 99.7° |
| C20 | C19 | C2 | H4 | 21.4° | 20.3° |
| C19 | C20 | C21 | H11 | 179.7° | 180.0° |
| C20 | C19 | C24 | H12 | 179.5° | 179.7° |
| N8 | C7 | C6 | H6 | 180.0° | 179.7° |
| N8 | C7 | C6 | C10 | 178.5° | 180.0° |
| N8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | N8 | C9 | C4 | 1.3° | 0.5° |
| C7 | N8 | C9 | H16 | 178.7° | 179.9° |
| C6 | C7 | N8 | C9 | 0.5° | 0.3° |
| C7 | C6 | C10 | C11 | 138.6° | 158.0° |
| C7 | C6 | C10 | C5 | 178.2° | 180.0° |
| C7 | C6 | C10 | N18 | 38.2° | 22.1° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| N8 | C9 | C4 | H16 | 180.0° | 179.4° |
| N8 | C9 | C4 | C5 | 1.3° | 0.5° |
| N8 | C9 | C4 | N3 | 179.2° | 179.8° |
| C9 | N8 | C7 | H6 | 179.5° | 180.0° |
| C19 | C2 | N3 | C4 | 59.5° | 155.0° |
| C19 | C2 | N3 | C1 | 124.3° | 120.0° |
| C19 | C2 | N3 | H4 | 119.2° | 119.9° |
| C19 | C2 | C1 | H4 | 116.5° | 119.9° |
| C19 | C2 | C1 | H1 | 180.0° | 180.0° |
| C19 | C2 | C1 | H2 | 60.0° | 60.0° |
| C19 | C2 | C1 | H3 | 60.0° | 60.1° |
| C2 | C19 | C24 | H12 | 2.2° | 0.0° |
| C19 | C2 | N3 | H15 | 62.3° | 25.0° |
| C2 | C19 | C20 | H18 | 1.4° | 0.0° |
| N12 | C11 | C10 | H7 | 180.0° | 179.8° |
| C11 | N12 | C13 | C14 | 178.0° | 180.0° |
| C11 | N12 | C13 | N18 | 1.6° | 0.0° |
| N12 | C11 | C10 | C6 | 180.0° | 180.0° |
| N12 | C11 | C10 | N18 | 2.7° | 0.0° |
| C10 | C11 | N12 | C13 | 2.7° | 0.0° |
| C11 | C10 | N18 | C13 | 1.7° | 0.0° |
| C11 | C10 | C6 | N18 | 176.8° | 179.9° |
| C11 | C10 | C6 | C5 | 39.6° | 22.0° |
| C11 | C10 | N18 | C17 | 179.2° | 180.0° |
| N12 | C13 | C14 | N18 | 179.6° | 179.9° |
| N12 | C13 | N18 | C10 | 0.1° | 0.0° |
| N12 | C13 | C14 | C15 | 179.3° | 179.9° |
| N12 | C13 | N18 | C17 | 179.4° | 179.9° |
| C13 | N12 | C11 | H7 | 177.3° | 179.8° |
| N12 | C13 | C14 | H17 | 0.6° | 0.1° |
| C14 | C13 | N18 | C10 | 179.8° | 180.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C14 | C13 | N18 | C17 | 0.9° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H8 | 179.5° | 180.0° |
| C13 | N18 | C10 | C6 | 179.0° | 180.0° |
| C13 | N18 | C10 | C17 | 179.2° | 180.0° |
| N18 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | N18 | C17 | C16 | 2.0° | 0.0° |
| C13 | N18 | C17 | H10 | 178.0° | 180.0° |
| N18 | C13 | C14 | H17 | 179.7° | 180.0° |
| C6 | C10 | N18 | C17 | 1.8° | 0.0° |
| C10 | C6 | C5 | C4 | 178.5° | 180.0° |
| C10 | C6 | C5 | H5 | 1.5° | 0.0° |
| C10 | C6 | C7 | H6 | 1.5° | 0.3° |
| C6 | C10 | C11 | H7 | 0.0° | 0.2° |
| N18 | C10 | C6 | C5 | 143.6° | 157.9° |
| C10 | N18 | C17 | C16 | 178.9° | 180.0° |
| N18 | C10 | C11 | H7 | 177.3° | 179.7° |
| C10 | N18 | C17 | H10 | 1.1° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.7° | 179.8° |
| N18 | C17 | C16 | C15 | 1.7° | 0.0° |
| N18 | C17 | C16 | H10 | 180.0° | 180.0° |
| N18 | C17 | C16 | H9 | 178.3° | 180.0° |
| C9 | C4 | C5 | N3 | 179.5° | 179.7° |
| C9 | C4 | N3 | C2 | 17.4° | 0.3° |
| C9 | C4 | C5 | H5 | 179.5° | 179.7° |
| C9 | C4 | N3 | H15 | 139.3° | 179.7° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H10 | 178.2° | 180.0° |
| C16 | C15 | C14 | H17 | 179.5° | 180.0° |
| C17 | C16 | C15 | H8 | 179.5° | 180.0° |
| C5 | C4 | N3 | C2 | 163.0° | 180.0° |
| C5 | C4 | N3 | H15 | 41.2° | 0.0° |
| C5 | C4 | C9 | H16 | 178.7° | 180.0° |
| C4 | N3 | C2 | H15 | 121.9° | 180.0° |
| C4 | N3 | C2 | C1 | 176.1° | 85.0° |
| C4 | N3 | C2 | H4 | 59.6° | 35.1° |
| N3 | C4 | C5 | H5 | 0.0° | 0.0° |
| N3 | C4 | C9 | H16 | 0.8° | 0.3° |
| N3 | C2 | C1 | H4 | 117.0° | 120.1° |
| N3 | C2 | C1 | H1 | 53.5° | 60.0° |
| N3 | C2 | C1 | H2 | 173.5° | 180.0° |
| N3 | C2 | C1 | H3 | 66.5° | 59.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | N3 | H15 | 62.0° | 95.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 63.5° | 60.1° |
| H2 | C1 | C2 | H4 | 56.5° | 59.9° |
| H3 | C1 | C2 | H4 | 176.5° | 180.0° |
| H4 | C2 | N3 | H15 | 178.5° | 145.0° |
| H8 | C15 | C16 | H9 | 0.5° | 0.0° |
| H8 | C15 | C14 | H17 | 0.5° | 0.0° |
| H9 | C16 | C17 | H10 | 1.8° | 0.0° |
| H11 | C21 | C20 | H18 | 0.3° | 0.0° |
| H13 | C27 | C26 | H19 | 25.2° | 146.2° |
| H13 | C27 | C26 | H20 | 145.8° | 23.7° |
| H13 | C27 | C28 | H21 | 158.6° | 0.0° |
| H13 | C27 | C28 | H22 | 36.4° | 122.2° |
| H14 | C27 | C26 | H19 | 97.4° | 24.0° |
| H14 | C27 | C26 | H20 | 23.2° | 98.4° |
| H14 | C27 | C28 | H21 | 36.0° | 122.2° |
| H14 | C27 | C28 | H22 | 86.2° | 0.1° |
| H21 | C28 | C29 | H23 | 36.6° | 146.2° |
| H21 | C28 | C29 | H24 | 158.0° | 23.8° |
| H22 | C28 | C29 | H23 | 85.5° | 23.9° |
| H22 | C28 | C29 | H24 | 35.9° | 98.5° |
