KKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.51Å | 1.52Å | |
| N26 | C14 | trip | 1.14Å | 1.14Å | |
| C12 | C01 | sing | 1.55Å | 1.54Å | |
| C12 | C15 | sing | 1.54Å | 1.53Å | |
| C01 | C16 | sing | 1.55Å | 1.54Å | |
| C14 | C13 | sing | 1.43Å | 1.44Å | |
| C15 | N22 | sing | 1.47Å | 1.48Å | |
| C07 | N23 | sing | 1.47Å | 1.47Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| N23 | C04 | sing | 1.47Å | 1.46Å | |
| N23 | C17 | sing | 1.35Å | 1.34Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | N22 | sing | 1.48Å | 1.47Å | |
| C13 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | O27 | doub | 1.21Å | 1.23Å | |
| N24 | C06 | sing | 1.47Å | 1.47Å | |
| N24 | C08 | sing | 1.38Å | 1.41Å | |
| N24 | C05 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| N25 | C09 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.08Å | 1.08Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å | |
| C07 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| N22 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C02 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C20 | C21 | H8 | 120.0° | 120.0° |
| C21 | C20 | H22 | 119.9° | 120.0° |
| C21 | C02 | C03 | 119.8° | 120.0° |
| C02 | C21 | H8 | 120.0° | 120.0° |
| C21 | C02 | H11 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H7 | 119.7° | 120.0° |
| C19 | C20 | H22 | 119.9° | 120.0° |
| C02 | C03 | C18 | 121.1° | 120.0° |
| C03 | C02 | H11 | 120.1° | 120.0° |
| C02 | C03 | H12 | 119.5° | 120.0° |
| C19 | C18 | C03 | 118.4° | 120.0° |
| C19 | C18 | C12 | 120.5° | 120.0° |
| C18 | C19 | H7 | 119.7° | 120.0° |
| C03 | C18 | C12 | 121.1° | 120.0° |
| C18 | C03 | H12 | 119.5° | 120.0° |
| C18 | C12 | C01 | 114.4° | 110.7° |
| C18 | C12 | C15 | 115.4° | 110.7° |
| C18 | C12 | H3 | 108.2° | 110.8° |
| N26 | C14 | C13 | 179.5° | 180.0° |
| C01 | C12 | C15 | 102.4° | 103.0° |
| C12 | C01 | C16 | 103.1° | 101.6° |
| C01 | C12 | H3 | 107.9° | 110.8° |
| C12 | C01 | H9 | 111.0° | 111.0° |
| C12 | C01 | H10 | 111.0° | 111.0° |
| C12 | C15 | N22 | 103.3° | 107.2° |
| C15 | C12 | H3 | 108.0° | 110.7° |
| C12 | C15 | H4 | 111.0° | 109.8° |
| C12 | C15 | H5 | 111.0° | 109.9° |
| C01 | C16 | C17 | 108.6° | 110.4° |
| C01 | C16 | N22 | 108.2° | 104.8° |
| C01 | C16 | H6 | 109.2° | 110.5° |
| C16 | C01 | H9 | 111.1° | 111.0° |
| C16 | C01 | H10 | 111.1° | 111.0° |
| C14 | C13 | C11 | 119.7° | 120.6° |
| C14 | C13 | C08 | 120.9° | 120.6° |
| C15 | N22 | C16 | 106.0° | 108.6° |
| N22 | C15 | H4 | 111.0° | 109.9° |
| N22 | C15 | H5 | 111.0° | 109.9° |
| C15 | N22 | H23 | 110.3° | 111.0° |
| N23 | C07 | C06 | 111.6° | 108.5° |
| C07 | N23 | C04 | 114.0° | 118.3° |
| C07 | N23 | C17 | 122.9° | 120.9° |
| N23 | C07 | H19 | 108.9° | 109.6° |
| N23 | C07 | H20 | 108.9° | 109.6° |
| C07 | C06 | N24 | 111.3° | 109.4° |
| C07 | C06 | H17 | 109.0° | 109.5° |
| C07 | C06 | H18 | 109.0° | 109.5° |
| C06 | C07 | H19 | 108.9° | 109.7° |
| C06 | C07 | H20 | 108.9° | 109.7° |
| C04 | N23 | C17 | 121.9° | 120.9° |
| N23 | C04 | C05 | 109.9° | 108.5° |
| N23 | C04 | H13 | 109.4° | 109.6° |
| N23 | C04 | H14 | 109.4° | 109.8° |
| N23 | C17 | C16 | 118.5° | 120.0° |
| N23 | C17 | O27 | 121.6° | 120.0° |
| C04 | C05 | N24 | 109.2° | 109.3° |
| C05 | C04 | H13 | 109.4° | 109.6° |
| C05 | C04 | H14 | 109.4° | 109.6° |
| C04 | C05 | H15 | 109.5° | 109.5° |
| C04 | C05 | H16 | 109.5° | 109.5° |
| C17 | C16 | N22 | 111.4° | 110.4° |
| C16 | C17 | O27 | 120.0° | 120.0° |
| C17 | C16 | H6 | 109.4° | 110.3° |
| N22 | C16 | H6 | 110.1° | 110.4° |
| C16 | N22 | H23 | 110.3° | 111.0° |
| C11 | C13 | C08 | 119.4° | 118.8° |
| C13 | C11 | C10 | 118.2° | 118.4° |
| C13 | C11 | H2 | 120.9° | 120.8° |
| C13 | C08 | N24 | 121.9° | 119.8° |
| C13 | C08 | N25 | 120.9° | 120.3° |
| C06 | N24 | C08 | 114.9° | 111.0° |
| C06 | N24 | C05 | 109.8° | 111.3° |
| N24 | C06 | H17 | 109.0° | 109.5° |
| N24 | C06 | H18 | 109.0° | 109.5° |
| C08 | N24 | C05 | 117.6° | 111.0° |
| N24 | C08 | N25 | 117.1° | 119.8° |
| N24 | C05 | H15 | 109.5° | 109.5° |
| N24 | C05 | H16 | 109.5° | 109.5° |
| C11 | C10 | C09 | 119.5° | 119.5° |
| C11 | C10 | H1 | 120.2° | 120.2° |
| C10 | C11 | H2 | 120.9° | 120.8° |
| C08 | N25 | C09 | 118.4° | 121.8° |
| C10 | C09 | N25 | 123.5° | 121.2° |
| C09 | C10 | H1 | 120.2° | 120.2° |
| C10 | C09 | H21 | 118.2° | 119.4° |
| N25 | C09 | H21 | 118.3° | 119.4° |
| H4 | C15 | H5 | 109.5° | 110.0° |
| H9 | C01 | H10 | 109.5° | 110.9° |
| H13 | C04 | H14 | 109.5° | 109.6° |
| H15 | C05 | H16 | 109.5° | 109.5° |
| H17 | C06 | H18 | 109.4° | 109.4° |
| H19 | C07 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C02 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C20 | C21 | C02 | C03 | 0.0° | 0.4° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H7 | 179.9° | 179.7° |
| C20 | C21 | C02 | H11 | 180.0° | 180.0° |
| C02 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C02 | C03 | H11 | 180.0° | 179.6° |
| C21 | C02 | C03 | C18 | 0.0° | 0.7° |
| C21 | C02 | C03 | H12 | 180.0° | 179.9° |
| C02 | C21 | C20 | H22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H7 | 180.0° | 179.7° |
| C20 | C19 | C18 | C03 | 0.1° | 0.3° |
| C20 | C19 | C18 | C12 | 180.0° | 179.8° |
| C19 | C20 | C21 | H8 | 179.9° | 180.0° |
| C02 | C03 | C18 | C19 | 0.0° | 0.6° |
| C02 | C03 | C18 | H12 | 180.0° | 179.4° |
| C02 | C03 | C18 | C12 | 180.0° | 179.5° |
| C03 | C02 | C21 | H8 | 180.0° | 179.7° |
| C19 | C18 | C03 | C12 | 180.0° | 179.9° |
| C19 | C18 | C12 | C01 | 26.9° | 120.0° |
| C19 | C18 | C12 | C15 | 145.4° | 126.4° |
| C19 | C18 | C12 | H3 | 93.5° | 3.3° |
| C19 | C18 | C03 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | H22 | 179.9° | 180.0° |
| C03 | C18 | C12 | C01 | 153.1° | 59.9° |
| C03 | C18 | C12 | C15 | 34.6° | 53.6° |
| C03 | C18 | C12 | H3 | 86.6° | 176.8° |
| C03 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C03 | C02 | H11 | 180.0° | 179.8° |
| C18 | C12 | C01 | C15 | 125.7° | 118.3° |
| C18 | C12 | C01 | H3 | 120.5° | 123.3° |
| C18 | C12 | C15 | H3 | 121.2° | 123.2° |
| C18 | C12 | C01 | C16 | 157.2° | 154.0° |
| C18 | C12 | C15 | N22 | 166.6° | 140.7° |
| C18 | C12 | C15 | H4 | 74.4° | 99.9° |
| C18 | C12 | C15 | H5 | 47.5° | 21.2° |
| C12 | C18 | C19 | H7 | 0.0° | 0.1° |
| C18 | C12 | C01 | H9 | 38.2° | 35.9° |
| C18 | C12 | C01 | H10 | 83.8° | 87.9° |
| C12 | C18 | C03 | H12 | 0.0° | 0.0° |
| N26 | C14 | C13 | C11 | 1.7° | 164.4° |
| N26 | C14 | C13 | C08 | 178.4° | 15.5° |
| C01 | C12 | C15 | H3 | 113.8° | 118.5° |
| C12 | C01 | C16 | H9 | 119.0° | 118.1° |
| C12 | C01 | C16 | H10 | 119.0° | 118.0° |
| C01 | C12 | C15 | N22 | 41.6° | 22.3° |
| C12 | C01 | C16 | C17 | 131.8° | 155.9° |
| C12 | C01 | C16 | N22 | 10.8° | 37.1° |
| C01 | C12 | C15 | H4 | 160.6° | 141.7° |
| C01 | C12 | C15 | H5 | 77.5° | 97.1° |
| C12 | C01 | C16 | H6 | 109.0° | 81.8° |
| C12 | C01 | H9 | H10 | 122.9° | 123.8° |
| C15 | C12 | C01 | C16 | 31.5° | 35.7° |
| C12 | C15 | N22 | H4 | 119.0° | 119.3° |
| C12 | C15 | N22 | H5 | 119.0° | 119.4° |
| C12 | C15 | N22 | C16 | 35.3° | 0.9° |
| C12 | C15 | H4 | H5 | 122.9° | 121.1° |
| C15 | C12 | C01 | H9 | 87.5° | 82.4° |
| C15 | C12 | C01 | H10 | 150.5° | 153.7° |
| C12 | C15 | N22 | H23 | 84.1° | 123.3° |
| C01 | C16 | N22 | C15 | 15.2° | 24.1° |
| C01 | C16 | C17 | N23 | 82.5° | 83.2° |
| C01 | C16 | C17 | N22 | 119.0° | 115.4° |
| C01 | C16 | C17 | H6 | 119.0° | 122.4° |
| C01 | C16 | N22 | H6 | 119.2° | 119.0° |
| C01 | C16 | C17 | O27 | 97.5° | 96.9° |
| C16 | C01 | C12 | H3 | 82.3° | 82.7° |
| C16 | C01 | H9 | H10 | 123.0° | 123.9° |
| C01 | C16 | N22 | H23 | 104.2° | 146.4° |
| C14 | C13 | C11 | C08 | 179.9° | 179.9° |
| C14 | C13 | C08 | N24 | 0.1° | 0.0° |
| C14 | C13 | C11 | C10 | 180.0° | 179.9° |
| C14 | C13 | C08 | N25 | 180.0° | 180.0° |
| C14 | C13 | C11 | H2 | 0.0° | 0.1° |
| C15 | N22 | C16 | C17 | 104.0° | 142.9° |
| C15 | N22 | C16 | H23 | 119.5° | 122.3° |
| N22 | C15 | C12 | H3 | 72.2° | 96.1° |
| N22 | C15 | H4 | H5 | 122.9° | 121.2° |
| C15 | N22 | C16 | H6 | 134.5° | 94.9° |
| N23 | C07 | C06 | H19 | 120.3° | 119.7° |
| N23 | C07 | C06 | H20 | 120.3° | 119.7° |
| C07 | N23 | C04 | C17 | 168.2° | 179.9° |
| C07 | N23 | C04 | C05 | 53.6° | 51.2° |
| C07 | N23 | C17 | C16 | 9.8° | 180.0° |
| C07 | N23 | C17 | O27 | 170.1° | 0.0° |
| N23 | C07 | C06 | N24 | 51.0° | 53.8° |
| C07 | N23 | C04 | H13 | 173.6° | 68.5° |
| C07 | N23 | C04 | H14 | 66.5° | 171.0° |
| N23 | C07 | C06 | H17 | 171.3° | 173.8° |
| N23 | C07 | C06 | H18 | 69.2° | 66.2° |
| N23 | C07 | H19 | H20 | 119.0° | 120.4° |
| C06 | C07 | N23 | C04 | 49.4° | 51.2° |
| C06 | C07 | N23 | C17 | 142.5° | 128.9° |
| C07 | C06 | N24 | H17 | 120.3° | 120.0° |
| C07 | C06 | N24 | H18 | 120.3° | 120.0° |
| C07 | C06 | N24 | C08 | 166.4° | 172.7° |
| C07 | C06 | N24 | C05 | 58.4° | 63.1° |
| C07 | C06 | H17 | H18 | 119.1° | 120.0° |
| C06 | C07 | H19 | H20 | 119.0° | 120.5° |
| N23 | C04 | C05 | H13 | 120.1° | 119.7° |
| N23 | C04 | C05 | H14 | 120.1° | 119.9° |
| C04 | N23 | C17 | C16 | 177.0° | 0.0° |
| C04 | N23 | C17 | O27 | 3.0° | 179.9° |
| N23 | C04 | C05 | N24 | 59.4° | 53.8° |
| N23 | C04 | H13 | H14 | 119.8° | 120.6° |
| N23 | C04 | C05 | H15 | 60.6° | 66.1° |
| N23 | C04 | C05 | H16 | 179.3° | 173.9° |
| C04 | N23 | C07 | H19 | 70.9° | 171.0° |
| C04 | N23 | C07 | H20 | 169.7° | 68.5° |
| C17 | N23 | C04 | C05 | 138.2° | 128.8° |
| N23 | C17 | C16 | O27 | 179.9° | 180.0° |
| N23 | C17 | C16 | N22 | 158.5° | 161.4° |
| N23 | C17 | C16 | H6 | 36.6° | 39.2° |
| C17 | N23 | C04 | H13 | 18.2° | 111.5° |
| C17 | N23 | C04 | H14 | 101.7° | 9.1° |
| C17 | N23 | C07 | H19 | 97.2° | 9.1° |
| C17 | N23 | C07 | H20 | 22.2° | 111.4° |
| C04 | C05 | N24 | C06 | 62.5° | 63.1° |
| C04 | C05 | N24 | C08 | 163.7° | 172.7° |
| C04 | C05 | N24 | H15 | 120.0° | 120.0° |
| C04 | C05 | N24 | H16 | 119.9° | 120.0° |
| C05 | C04 | H13 | H14 | 119.8° | 120.4° |
| C04 | C05 | H15 | H16 | 120.1° | 120.0° |
| C17 | C16 | N22 | H6 | 121.5° | 122.2° |
| C17 | C16 | C01 | H9 | 12.9° | 37.8° |
| C17 | C16 | C01 | H10 | 109.2° | 86.0° |
| C17 | C16 | N22 | H23 | 136.5° | 94.8° |
| N22 | C16 | C17 | O27 | 21.5° | 18.5° |
| C16 | N22 | C15 | H4 | 154.3° | 118.4° |
| C16 | N22 | C15 | H5 | 83.7° | 120.4° |
| N22 | C16 | C01 | H9 | 108.2° | 81.0° |
| N22 | C16 | C01 | H10 | 129.8° | 155.1° |
| C11 | C13 | C08 | N24 | 180.0° | 180.0° |
| C13 | C11 | C10 | H2 | 180.0° | 180.0° |
| C11 | C13 | C08 | N25 | 0.1° | 0.0° |
| C13 | C11 | C10 | C09 | 0.0° | 0.0° |
| C13 | C11 | C10 | H1 | 180.0° | 179.8° |
| C13 | C08 | N24 | C06 | 60.4° | 117.8° |
| C13 | C08 | N24 | N25 | 179.9° | 180.0° |
| C13 | C08 | N24 | C05 | 168.0° | 117.9° |
| C08 | C13 | C11 | C10 | 0.1° | 0.0° |
| C13 | C08 | N25 | C09 | 0.1° | 0.0° |
| C08 | C13 | C11 | H2 | 179.9° | 180.0° |
| O27 | C17 | C16 | H6 | 143.5° | 140.8° |
| C06 | N24 | C08 | C05 | 131.6° | 124.3° |
| C06 | N24 | C08 | N25 | 119.5° | 62.2° |
| C06 | N24 | C05 | H15 | 57.5° | 56.9° |
| C06 | N24 | C05 | H16 | 177.5° | 176.9° |
| N24 | C06 | H17 | H18 | 119.2° | 120.0° |
| N24 | C06 | C07 | H19 | 69.3° | 173.5° |
| N24 | C06 | C07 | H20 | 171.4° | 65.9° |
| N24 | C08 | N25 | C09 | 179.9° | 180.0° |
| C08 | N24 | C05 | H15 | 76.4° | 67.3° |
| C08 | N24 | C05 | H16 | 43.7° | 52.7° |
| C08 | N24 | C06 | H17 | 46.1° | 52.8° |
| C08 | N24 | C06 | H18 | 73.3° | 67.2° |
| C05 | N24 | C08 | N25 | 12.1° | 62.1° |
| N24 | C05 | C04 | H13 | 179.4° | 65.9° |
| N24 | C05 | C04 | H14 | 60.7° | 173.8° |
| N24 | C05 | H15 | H16 | 120.1° | 120.1° |
| C05 | N24 | C06 | H17 | 178.7° | 176.9° |
| C05 | N24 | C06 | H18 | 61.9° | 56.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | N25 | 0.0° | 0.1° |
| C11 | C10 | C09 | H21 | 180.0° | 179.7° |
| C08 | N25 | C09 | C10 | 0.0° | 0.1° |
| C08 | N25 | C09 | H21 | 180.0° | 179.7° |
| C10 | C09 | N25 | H21 | 180.0° | 179.6° |
| C09 | C10 | C11 | H2 | 180.0° | 180.0° |
| N25 | C09 | C10 | H1 | 180.0° | 179.8° |
| H1 | C10 | C11 | H2 | 0.0° | 0.2° |
| H1 | C10 | C09 | H21 | 0.0° | 0.1° |
| H3 | C12 | C15 | H4 | 46.8° | 23.3° |
| H3 | C12 | C15 | H5 | 168.8° | 144.4° |
| H3 | C12 | C01 | H9 | 158.7° | 159.2° |
| H3 | C12 | C01 | H10 | 36.7° | 35.3° |
| H4 | C15 | N22 | H23 | 34.9° | 3.9° |
| H5 | C15 | N22 | H23 | 156.9° | 117.3° |
| H6 | C16 | C01 | H9 | 132.0° | 160.1° |
| H6 | C16 | C01 | H10 | 10.0° | 36.2° |
| H6 | C16 | N22 | H23 | 15.0° | 27.4° |
| H7 | C19 | C20 | H22 | 0.1° | 0.3° |
| H8 | C21 | C02 | H11 | 0.0° | 0.1° |
| H8 | C21 | C20 | H22 | 0.1° | 0.0° |
| H11 | C02 | C03 | H12 | 0.0° | 0.3° |
| H13 | C04 | C05 | H15 | 59.5° | 174.2° |
| H13 | C04 | C05 | H16 | 60.6° | 54.1° |
| H14 | C04 | C05 | H15 | 179.3° | 53.8° |
| H14 | C04 | C05 | H16 | 59.2° | 66.2° |
| H17 | C06 | C07 | H19 | 51.0° | 66.4° |
| H17 | C06 | C07 | H20 | 68.3° | 54.2° |
| H18 | C06 | C07 | H19 | 170.5° | 53.6° |
| H18 | C06 | C07 | H20 | 51.1° | 174.1° |
