XKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C24 | doub | 1.22Å | 1.23Å | |
| C24 | N25 | sing | 1.35Å | 1.34Å | |
| C24 | C22 | sing | 1.48Å | 1.50Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C22 | N21 | doub | 1.31Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.42Å | 1.41Å | Aromatic |
| N21 | O20 | sing | 1.21Å | 1.43Å | Aromatic |
| O20 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | O9 | sing | 1.36Å | 1.38Å | |
| O9 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N16 | sing | 1.48Å | 1.41Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N16 | O18 | sing | 1.22Å | 1.23Å | |
| N16 | O17 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C24 | N25 | 123.1° | 120.0° |
| O28 | C24 | C22 | 119.1° | 120.0° |
| N25 | C24 | C22 | 117.8° | 120.0° |
| C24 | N25 | C26 | 129.8° | 120.0° |
| C24 | N25 | H25 | 115.1° | 119.9° |
| C24 | C22 | N21 | 124.5° | 126.8° |
| C24 | C22 | C23 | 126.3° | 126.8° |
| N25 | C26 | C27 | 111.9° | 109.5° |
| C26 | N25 | H25 | 115.1° | 120.0° |
| N25 | C26 | H261 | 108.9° | 109.5° |
| N25 | C26 | H262 | 108.9° | 109.5° |
| C27 | C26 | H261 | 108.8° | 109.5° |
| C27 | C26 | H262 | 108.8° | 109.4° |
| C26 | C27 | H271 | 109.5° | 109.5° |
| C26 | C27 | H272 | 109.5° | 109.5° |
| C26 | C27 | H273 | 109.5° | 109.5° |
| N21 | C22 | C23 | 109.2° | 106.4° |
| C22 | N21 | O20 | 104.9° | 111.8° |
| C22 | C23 | C19 | 108.6° | 103.8° |
| C22 | C23 | H23 | 125.7° | 128.1° |
| N21 | O20 | C19 | 111.5° | 111.7° |
| O20 | C19 | C23 | 105.7° | 106.3° |
| O20 | C19 | C5 | 124.9° | 126.8° |
| C23 | C19 | C5 | 129.3° | 126.8° |
| C19 | C23 | H23 | 125.7° | 128.1° |
| C19 | C5 | C4 | 119.3° | 120.1° |
| C19 | C5 | C6 | 118.8° | 120.2° |
| C4 | C5 | C6 | 121.8° | 119.7° |
| C5 | C4 | O7 | 118.7° | 120.1° |
| C5 | C4 | C3 | 119.8° | 119.8° |
| C5 | C6 | C1 | 119.1° | 119.9° |
| C5 | C6 | O9 | 117.4° | 120.1° |
| O7 | C4 | C3 | 121.5° | 120.1° |
| C4 | O7 | H7 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.5° | 120.2° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| C3 | C2 | O8 | 119.3° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.3° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| O8 | C2 | C1 | 120.5° | 119.8° |
| C2 | O8 | H8 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.6° | 120.1° |
| C2 | C1 | H1 | 120.2° | 119.9° |
| C1 | C6 | O9 | 123.5° | 120.1° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C6 | O9 | C10 | 118.3° | 118.0° |
| O9 | C10 | C15 | 119.4° | 120.0° |
| O9 | C10 | C11 | 119.7° | 120.1° |
| C15 | C10 | C11 | 120.9° | 119.9° |
| C10 | C15 | C14 | 120.0° | 119.9° |
| C10 | C15 | H15 | 120.0° | 120.1° |
| C10 | C11 | C12 | 118.7° | 119.9° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C14 | C13 | N16 | 118.7° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| N16 | C13 | C12 | 121.7° | 119.9° |
| C13 | N16 | O18 | 117.5° | 120.0° |
| C13 | N16 | O17 | 122.5° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.1° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| O18 | N16 | O17 | 119.8° | 120.0° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C24 | N25 | C22 | 179.8° | 179.8° |
| O28 | C24 | N25 | C26 | 1.5° | 0.0° |
| O28 | C24 | C22 | N21 | 154.7° | 180.0° |
| O28 | C24 | C22 | C23 | 24.2° | 0.4° |
| O28 | C24 | N25 | H25 | 178.5° | 180.0° |
| C24 | N25 | C26 | H25 | 180.0° | 179.9° |
| C24 | N25 | C26 | C27 | 79.8° | 180.0° |
| N25 | C24 | C22 | N21 | 25.4° | 0.2° |
| N25 | C24 | C22 | C23 | 155.7° | 179.4° |
| C24 | N25 | C26 | H261 | 159.9° | 60.1° |
| C24 | N25 | C26 | H262 | 40.6° | 60.0° |
| C22 | C24 | N25 | C26 | 178.7° | 179.8° |
| C24 | C22 | N21 | C23 | 179.1° | 179.7° |
| C24 | C22 | N21 | O20 | 180.0° | 179.9° |
| C24 | C22 | C23 | C19 | 179.9° | 179.9° |
| C22 | C24 | N25 | H25 | 1.3° | 0.2° |
| C24 | C22 | C23 | H23 | 0.1° | 0.1° |
| N25 | C26 | C27 | H261 | 120.4° | 120.0° |
| N25 | C26 | C27 | H262 | 120.4° | 120.0° |
| N25 | C26 | H261 | H262 | 118.9° | 120.0° |
| N25 | C26 | C27 | H271 | 180.0° | 60.0° |
| N25 | C26 | C27 | H272 | 60.0° | 60.0° |
| N25 | C26 | C27 | H273 | 60.0° | 180.0° |
| C27 | C26 | N25 | H25 | 100.3° | 0.0° |
| C27 | C26 | H261 | H262 | 118.9° | 120.0° |
| C26 | C27 | H271 | H272 | 120.0° | 120.0° |
| C26 | C27 | H271 | H273 | 120.0° | 120.0° |
| C26 | C27 | H272 | H273 | 120.0° | 120.0° |
| C22 | N21 | O20 | C19 | 0.7° | 0.1° |
| N21 | C22 | C23 | C19 | 0.9° | 0.4° |
| N21 | C22 | C23 | H23 | 179.2° | 179.7° |
| C23 | C22 | N21 | O20 | 0.9° | 0.2° |
| C22 | C23 | C19 | O20 | 0.4° | 0.5° |
| C22 | C23 | C19 | H23 | 180.0° | 179.8° |
| C22 | C23 | C19 | C5 | 179.5° | 179.9° |
| N21 | O20 | C19 | C23 | 0.2° | 0.4° |
| N21 | O20 | C19 | C5 | 180.0° | 180.0° |
| O20 | C19 | C23 | C5 | 179.9° | 179.7° |
| O20 | C19 | C5 | C4 | 43.8° | 115.1° |
| O20 | C19 | C5 | C6 | 134.4° | 64.6° |
| O20 | C19 | C23 | H23 | 179.6° | 179.7° |
| C23 | C19 | C5 | C4 | 136.4° | 65.4° |
| C23 | C19 | C5 | C6 | 45.4° | 115.0° |
| C19 | C5 | C4 | C6 | 178.2° | 179.7° |
| C19 | C5 | C4 | O7 | 1.9° | 0.0° |
| C19 | C5 | C4 | C3 | 179.9° | 179.9° |
| C19 | C5 | C6 | C1 | 179.7° | 179.8° |
| C19 | C5 | C6 | O9 | 2.0° | 0.1° |
| C5 | C19 | C23 | H23 | 0.5° | 0.0° |
| C5 | C4 | O7 | C3 | 178.2° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C6 | C1 | 1.6° | 0.5° |
| C4 | C5 | C6 | O9 | 179.9° | 179.8° |
| C5 | C4 | O7 | H7 | 180.0° | 90.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C6 | C5 | C4 | O7 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 1.7° | 0.3° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | O9 | 178.2° | 179.7° |
| C5 | C6 | O9 | C10 | 152.1° | 179.7° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| O7 | C4 | C3 | C2 | 178.9° | 180.0° |
| O7 | C4 | C3 | H3 | 1.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O8 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | O7 | H7 | 1.8° | 89.9° |
| C3 | C2 | O8 | C1 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C3 | C2 | O8 | H8 | 180.0° | 90.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| O8 | C2 | C1 | C6 | 179.8° | 179.8° |
| O8 | C2 | C3 | H3 | 0.1° | 0.0° |
| O8 | C2 | C1 | H1 | 0.2° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | O9 | 178.7° | 179.8° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | O8 | H8 | 0.2° | 90.0° |
| C1 | C6 | O9 | C10 | 26.2° | 0.6° |
| C6 | O9 | C10 | C15 | 51.2° | 89.9° |
| C6 | O9 | C10 | C11 | 126.7° | 90.3° |
| O9 | C6 | C1 | H1 | 1.3° | 0.0° |
| O9 | C10 | C15 | C11 | 177.9° | 179.8° |
| O9 | C10 | C15 | C14 | 177.6° | 179.9° |
| O9 | C10 | C11 | C12 | 177.9° | 179.7° |
| O9 | C10 | C15 | H15 | 2.4° | 0.1° |
| O9 | C10 | C11 | H11 | 2.1° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.6° |
| C15 | C10 | C11 | H11 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 179.2° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C15 | H15 | 179.7° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | N16 | 178.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | C13 | N16 | C12 | 177.4° | 180.0° |
| C14 | C13 | N16 | O18 | 23.3° | 0.1° |
| C14 | C13 | N16 | O17 | 161.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C14 | C13 | C12 | H12 | 179.5° | 180.0° |
| C13 | N16 | O18 | O17 | 175.5° | 179.9° |
| N16 | C13 | C12 | C11 | 177.9° | 179.7° |
| N16 | C13 | C14 | H14 | 1.7° | 0.0° |
| N16 | C13 | C12 | H12 | 2.1° | 0.0° |
| C12 | C13 | N16 | O18 | 154.1° | 180.0° |
| C12 | C13 | N16 | O17 | 21.3° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.9° | 179.8° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| H25 | N25 | C26 | H261 | 20.1° | 120.0° |
| H25 | N25 | C26 | H262 | 139.4° | 119.9° |
| H261 | C26 | C27 | H271 | 59.6° | 180.0° |
| H261 | C26 | C27 | H272 | 179.6° | 60.0° |
| H261 | C26 | C27 | H273 | 60.4° | 60.0° |
| H262 | C26 | C27 | H271 | 59.6° | 60.0° |
| H262 | C26 | C27 | H272 | 60.4° | 180.0° |
| H262 | C26 | C27 | H273 | 179.6° | 60.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.8° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
