KXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C05 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C08 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C12 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C13 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C15 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | sing | 1.48Å | 1.44Å | |
| C08 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C19 | sing | 1.51Å | 1.47Å | |
| C17 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C22 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N24 | C12 | sing | 1.40Å | 1.36Å | |
| O27 | C13 | sing | 1.36Å | 1.36Å | |
| C14 | CL1 | sing | 1.74Å | 1.67Å | |
| CL2 | C15 | sing | 1.74Å | 1.70Å | |
| N23 | C16 | sing | 1.33Å | 1.32Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.48Å | |
| C20 | C17 | sing | 1.51Å | 1.48Å | |
| N23 | C17 | doub | 1.32Å | 1.37Å | Aromatic |
| O26 | C18 | doub | 1.22Å | 1.21Å | |
| C18 | N24 | sing | 1.34Å | 1.39Å | |
| N24 | C19 | sing | 1.47Å | 1.44Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | O27 | sing | 1.43Å | 1.40Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | N25 | sing | 1.47Å | 1.42Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N25 | HN25 | sing | 1.01Å | 1.00Å | |
| N25 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C04 | 120.9° | 120.1° |
| C02 | C01 | H01 | 119.5° | 119.9° |
| C01 | C02 | C05 | 120.2° | 120.2° |
| C01 | C02 | H02 | 119.9° | 119.9° |
| C04 | C01 | H01 | 119.5° | 119.9° |
| C01 | C04 | C12 | 118.8° | 120.0° |
| C01 | C04 | H04 | 120.6° | 120.0° |
| C05 | C02 | H02 | 119.9° | 119.9° |
| C02 | C05 | C13 | 119.2° | 120.0° |
| C02 | C05 | H05 | 120.4° | 120.0° |
| C08 | C03 | C06 | 118.7° | 119.9° |
| C08 | C03 | H03 | 120.7° | 120.1° |
| C03 | C08 | C09 | 119.0° | 120.1° |
| C03 | C08 | C15 | 120.9° | 119.8° |
| C06 | C03 | H03 | 120.6° | 120.0° |
| C03 | C06 | C14 | 118.5° | 120.1° |
| C03 | C06 | H06 | 120.8° | 119.9° |
| C12 | C04 | H04 | 120.6° | 120.0° |
| C04 | C12 | C13 | 120.3° | 119.8° |
| C04 | C12 | N24 | 120.2° | 120.1° |
| C13 | C05 | H05 | 120.4° | 120.0° |
| C05 | C13 | C12 | 120.6° | 119.8° |
| C05 | C13 | O27 | 122.5° | 120.1° |
| C14 | C06 | H06 | 120.7° | 120.0° |
| C06 | C14 | C07 | 123.8° | 120.2° |
| C06 | C14 | CL1 | 118.6° | 119.9° |
| C15 | C07 | C14 | 116.7° | 120.1° |
| C15 | C07 | H07 | 121.6° | 120.0° |
| C07 | C15 | C08 | 121.3° | 119.9° |
| C07 | C15 | CL2 | 118.8° | 120.1° |
| C14 | C07 | H07 | 121.6° | 120.0° |
| C07 | C14 | CL1 | 117.6° | 119.9° |
| C09 | C08 | C15 | 120.0° | 120.1° |
| C08 | C09 | C11 | 125.8° | 121.0° |
| C08 | C09 | C10 | 117.4° | 121.0° |
| C08 | C15 | CL2 | 119.9° | 120.1° |
| C11 | C09 | C10 | 116.8° | 118.0° |
| C09 | C11 | C17 | 119.0° | 119.0° |
| C09 | C11 | C22 | 120.8° | 120.5° |
| C09 | C10 | C16 | 120.2° | 119.7° |
| C09 | C10 | C19 | 128.9° | 133.5° |
| C16 | C10 | C19 | 110.9° | 106.8° |
| C10 | C16 | N23 | 126.6° | 120.0° |
| C10 | C16 | C18 | 109.1° | 108.0° |
| C10 | C19 | N24 | 101.8° | 106.2° |
| C10 | C19 | H19 | 112.1° | 110.1° |
| C10 | C19 | H19A | 112.1° | 110.1° |
| C17 | C11 | C22 | 120.1° | 120.5° |
| C11 | C17 | C20 | 121.4° | 119.4° |
| C11 | C17 | N23 | 124.9° | 121.3° |
| C11 | C22 | N25 | 109.1° | 109.5° |
| C11 | C22 | H22 | 109.6° | 109.5° |
| C11 | C22 | H22A | 109.6° | 109.5° |
| C13 | C12 | N24 | 119.5° | 120.1° |
| C12 | C13 | O27 | 116.8° | 120.1° |
| C12 | N24 | C18 | 121.6° | 125.7° |
| C12 | N24 | C19 | 123.5° | 125.6° |
| C13 | O27 | C21 | 113.5° | 117.1° |
| N23 | C16 | C18 | 124.3° | 132.0° |
| C16 | N23 | C17 | 112.5° | 122.0° |
| C16 | C18 | O26 | 129.4° | 124.9° |
| C16 | C18 | N24 | 103.2° | 110.3° |
| C20 | C17 | N23 | 113.7° | 119.3° |
| C17 | C20 | H20 | 109.5° | 109.5° |
| C17 | C20 | H20A | 109.5° | 109.5° |
| C17 | C20 | H20B | 109.4° | 109.5° |
| O26 | C18 | N24 | 127.4° | 124.8° |
| C18 | N24 | C19 | 115.0° | 108.7° |
| N24 | C19 | H19 | 112.1° | 110.1° |
| N24 | C19 | H19A | 112.1° | 110.2° |
| H19 | C19 | H19A | 106.7° | 110.0° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| O27 | C21 | H21 | 109.5° | 109.4° |
| O27 | C21 | H21A | 109.5° | 109.5° |
| O27 | C21 | H21B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| N25 | C22 | H22 | 109.6° | 109.4° |
| N25 | C22 | H22A | 109.6° | 109.5° |
| C22 | N25 | HN25 | 109.5° | 111.0° |
| C22 | N25 | HN2A | 109.4° | 111.1° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| HN25 | N25 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C04 | H01 | 180.0° | 179.7° |
| C01 | C02 | C05 | H02 | 180.0° | 180.0° |
| C02 | C01 | C04 | C12 | 0.4° | 0.3° |
| C02 | C01 | C04 | H04 | 179.6° | 179.7° |
| C01 | C02 | C05 | C13 | 0.3° | 0.0° |
| C01 | C02 | C05 | H05 | 179.8° | 179.9° |
| C04 | C01 | C02 | C05 | 0.0° | 0.3° |
| C04 | C01 | C02 | H02 | 180.0° | 179.7° |
| C01 | C04 | C12 | H04 | 180.0° | 179.9° |
| C01 | C04 | C12 | C13 | 0.6° | 0.1° |
| C01 | C04 | C12 | N24 | 179.8° | 180.0° |
| H01 | C01 | C02 | C05 | 180.0° | 180.0° |
| H01 | C01 | C02 | H02 | 0.0° | 0.0° |
| H01 | C01 | C04 | C12 | 179.6° | 180.0° |
| H01 | C01 | C04 | H04 | 0.4° | 0.0° |
| C02 | C05 | C13 | H05 | 180.0° | 179.9° |
| C02 | C05 | C13 | C12 | 0.1° | 0.3° |
| C02 | C05 | C13 | O27 | 179.9° | 180.0° |
| H02 | C02 | C05 | C13 | 179.7° | 180.0° |
| H02 | C02 | C05 | H05 | 0.3° | 0.1° |
| C08 | C03 | C06 | H03 | 180.0° | 179.7° |
| C08 | C03 | C06 | C14 | 0.8° | 0.2° |
| C08 | C03 | C06 | H06 | 179.2° | 179.7° |
| C03 | C08 | C15 | C07 | 2.0° | 0.5° |
| C03 | C08 | C09 | C15 | 176.5° | 180.0° |
| C03 | C08 | C09 | C11 | 88.4° | 90.3° |
| C03 | C08 | C09 | C10 | 94.0° | 90.1° |
| C03 | C08 | C15 | CL2 | 179.2° | 180.0° |
| C03 | C06 | C14 | H06 | 180.0° | 179.9° |
| C03 | C06 | C14 | C07 | 0.1° | 0.1° |
| C06 | C03 | C08 | C09 | 178.3° | 180.0° |
| C06 | C03 | C08 | C15 | 1.8° | 0.0° |
| C03 | C06 | C14 | CL1 | 179.8° | 180.0° |
| H03 | C03 | C06 | C14 | 179.2° | 179.9° |
| H03 | C03 | C06 | H06 | 0.8° | 0.0° |
| H03 | C03 | C08 | C09 | 1.7° | 0.3° |
| H03 | C03 | C08 | C15 | 178.2° | 179.7° |
| C04 | C12 | C13 | C05 | 0.3° | 0.2° |
| C04 | C12 | C13 | N24 | 179.2° | 180.0° |
| C04 | C12 | C13 | O27 | 179.7° | 180.0° |
| C04 | C12 | N24 | C18 | 103.9° | 90.0° |
| C04 | C12 | N24 | C19 | 77.1° | 89.9° |
| H04 | C04 | C12 | C13 | 179.4° | 180.0° |
| H04 | C04 | C12 | N24 | 0.2° | 0.0° |
| C05 | C13 | C12 | O27 | 180.0° | 179.7° |
| C05 | C13 | C12 | N24 | 179.5° | 179.7° |
| C05 | C13 | O27 | C21 | 3.4° | 0.0° |
| H05 | C05 | C13 | C12 | 179.9° | 179.8° |
| H05 | C05 | C13 | O27 | 0.1° | 0.1° |
| C06 | C14 | C07 | C15 | 0.2° | 0.6° |
| C06 | C14 | C07 | CL1 | 179.9° | 179.9° |
| C06 | C14 | C07 | H07 | 179.7° | 179.9° |
| H06 | C06 | C14 | C07 | 179.9° | 180.0° |
| H06 | C06 | C14 | CL1 | 0.2° | 0.1° |
| C15 | C07 | C14 | H07 | 180.0° | 179.5° |
| C07 | C15 | C08 | C09 | 178.5° | 179.5° |
| C07 | C15 | C08 | CL2 | 178.8° | 179.5° |
| C15 | C07 | C14 | CL1 | 179.7° | 179.5° |
| C14 | C07 | C15 | C08 | 1.2° | 0.8° |
| C14 | C07 | C15 | CL2 | 180.0° | 179.7° |
| H07 | C07 | C15 | C08 | 178.8° | 179.7° |
| H07 | C07 | C14 | CL1 | 0.3° | 0.0° |
| H07 | C07 | C15 | CL2 | 0.0° | 0.2° |
| C08 | C09 | C11 | C10 | 177.7° | 179.7° |
| C08 | C09 | C10 | C16 | 178.8° | 180.0° |
| C08 | C09 | C10 | C19 | 1.2° | 0.1° |
| C08 | C09 | C11 | C17 | 178.8° | 180.0° |
| C08 | C09 | C11 | C22 | 2.8° | 0.0° |
| C09 | C08 | C15 | CL2 | 2.7° | 0.0° |
| C15 | C08 | C09 | C11 | 95.1° | 89.7° |
| C15 | C08 | C09 | C10 | 82.6° | 89.9° |
| C11 | C09 | C10 | C16 | 0.9° | 0.3° |
| C11 | C09 | C10 | C19 | 179.1° | 179.7° |
| C09 | C11 | C17 | C22 | 178.4° | 179.9° |
| C09 | C11 | C17 | C20 | 179.3° | 180.0° |
| C09 | C11 | C17 | N23 | 0.6° | 0.1° |
| C09 | C11 | C22 | N25 | 55.2° | 90.0° |
| C09 | C11 | C22 | H22 | 175.2° | 150.0° |
| C09 | C11 | C22 | H22A | 64.8° | 30.0° |
| C09 | C10 | C16 | C19 | 180.0° | 180.0° |
| C10 | C09 | C11 | C17 | 1.1° | 0.3° |
| C10 | C09 | C11 | C22 | 179.6° | 179.7° |
| C09 | C10 | C16 | N23 | 0.2° | 0.0° |
| C09 | C10 | C16 | C18 | 179.8° | 180.0° |
| C09 | C10 | C19 | N24 | 179.9° | 180.0° |
| C09 | C10 | C19 | H19 | 59.9° | 60.7° |
| C09 | C10 | C19 | H19A | 60.2° | 60.8° |
| C10 | C16 | N23 | C18 | 180.0° | 180.0° |
| C10 | C16 | N23 | C17 | 0.4° | 0.3° |
| C10 | C16 | C18 | O26 | 179.8° | 180.0° |
| C10 | C16 | C18 | N24 | 0.4° | 0.0° |
| C16 | C10 | C19 | N24 | 0.1° | 0.0° |
| C16 | C10 | C19 | H19 | 120.1° | 119.2° |
| C16 | C10 | C19 | H19A | 119.9° | 119.3° |
| C10 | C19 | N24 | C12 | 179.5° | 180.0° |
| C19 | C10 | C16 | N23 | 179.8° | 180.0° |
| C19 | C10 | C16 | C18 | 0.2° | 0.0° |
| C10 | C19 | N24 | C18 | 0.4° | 0.0° |
| C10 | C19 | N24 | H19 | 120.0° | 119.2° |
| C10 | C19 | N24 | H19A | 120.0° | 119.2° |
| C10 | C19 | H19 | H19A | 123.1° | 121.5° |
| C11 | C17 | N23 | C16 | 0.1° | 0.4° |
| C11 | C17 | C20 | N23 | 179.9° | 179.9° |
| C11 | C17 | C20 | H20 | 180.0° | 89.9° |
| C11 | C17 | C20 | H20A | 59.9° | 150.0° |
| C11 | C17 | C20 | H20B | 60.1° | 30.0° |
| C17 | C11 | C22 | N25 | 126.4° | 90.1° |
| C17 | C11 | C22 | H22 | 6.4° | 29.9° |
| C17 | C11 | C22 | H22A | 113.7° | 149.9° |
| C22 | C11 | C17 | C20 | 0.8° | 0.1° |
| C22 | C11 | C17 | N23 | 179.1° | 180.0° |
| C11 | C22 | N25 | H22 | 120.0° | 120.0° |
| C11 | C22 | N25 | H22A | 120.0° | 120.0° |
| C11 | C22 | H22 | H22A | 120.2° | 120.0° |
| C11 | C22 | N25 | HN25 | 180.0° | 56.0° |
| C11 | C22 | N25 | HN2A | 60.0° | 180.0° |
| C13 | C12 | N24 | C18 | 76.9° | 90.0° |
| C13 | C12 | N24 | C19 | 102.2° | 90.0° |
| C12 | C13 | O27 | C21 | 176.6° | 179.7° |
| N24 | C12 | C13 | O27 | 0.5° | 0.0° |
| C12 | N24 | C18 | C16 | 179.6° | 180.0° |
| C12 | N24 | C18 | O26 | 0.6° | 0.0° |
| C12 | N24 | C18 | C19 | 179.1° | 180.0° |
| C12 | N24 | C19 | H19 | 60.5° | 60.8° |
| C12 | N24 | C19 | H19A | 59.5° | 60.8° |
| C13 | O27 | C21 | H21 | 180.0° | 60.0° |
| C13 | O27 | C21 | H21A | 60.0° | 60.0° |
| C13 | O27 | C21 | H21B | 60.0° | 180.0° |
| C16 | N23 | C17 | C20 | 180.0° | 179.7° |
| N23 | C16 | C18 | O26 | 0.2° | 0.0° |
| N23 | C16 | C18 | N24 | 179.6° | 180.0° |
| C18 | C16 | N23 | C17 | 179.6° | 179.7° |
| C16 | C18 | O26 | N24 | 179.7° | 180.0° |
| C16 | C18 | N24 | C19 | 0.5° | 0.0° |
| C17 | C20 | H20 | H20A | 120.0° | 120.1° |
| C17 | C20 | H20 | H20B | 120.0° | 120.0° |
| C17 | C20 | H20A | H20B | 120.0° | 120.0° |
| N23 | C17 | C20 | H20 | 0.0° | 90.0° |
| N23 | C17 | C20 | H20A | 120.0° | 30.1° |
| N23 | C17 | C20 | H20B | 120.0° | 150.1° |
| O26 | C18 | N24 | C19 | 179.7° | 180.0° |
| C18 | N24 | C19 | H19 | 120.4° | 119.2° |
| C18 | N24 | C19 | H19A | 119.6° | 119.2° |
| N24 | C19 | H19 | H19A | 123.1° | 121.7° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
| O27 | C21 | H21 | H21A | 120.0° | 119.9° |
| O27 | C21 | H21 | H21B | 120.0° | 120.0° |
| O27 | C21 | H21A | H21B | 120.0° | 120.1° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| N25 | C22 | H22 | H22A | 120.1° | 120.0° |
| C22 | N25 | HN25 | HN2A | 120.0° | 124.0° |
| H22 | C22 | N25 | HN25 | 60.0° | 64.0° |
| H22 | C22 | N25 | HN2A | 180.0° | 60.0° |
| H22A | C22 | N25 | HN25 | 60.0° | 176.0° |
| H22A | C22 | N25 | HN2A | 60.0° | 60.0° |
