NK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| O2 | C22 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C14 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.38Å | 1.38Å | |
| N4 | C15 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| N5 | C22 | sing | 1.35Å | 1.34Å | |
| N5 | C23 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.47Å | 1.55Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.42Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.48Å | 1.50Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.47Å | |
| C23 | C25 | sing | 1.53Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.2° |
| C1 | C2 | C3 | 119.8° | 120.3° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C1 | C6 | C5 | 120.5° | 119.8° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| C1 | C6 | H6 | 119.7° | 120.1° |
| N3 | N1 | C9 | 125.5° | 132.7° |
| N3 | N1 | C10 | 125.1° | 118.3° |
| N1 | N3 | C14 | 113.7° | 120.1° |
| C9 | N1 | C10 | 109.3° | 109.1° |
| N1 | C9 | C8 | 109.1° | 108.8° |
| N1 | C9 | H9 | 125.5° | 125.6° |
| N1 | C10 | C11 | 107.2° | 108.2° |
| N1 | C10 | C13 | 114.1° | 118.5° |
| O1 | C7 | C5 | 119.3° | 119.9° |
| O1 | C7 | C8 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C13 | N2 | C14 | 118.1° | 121.6° |
| N2 | C13 | N4 | 119.5° | 120.4° |
| N2 | C13 | C10 | 120.8° | 119.2° |
| N2 | C14 | N3 | 128.1° | 122.4° |
| N2 | C14 | H14 | 116.0° | 118.8° |
| O2 | C22 | N5 | 122.2° | 120.0° |
| O2 | C22 | C17 | 120.9° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| N3 | C14 | H14 | 116.0° | 118.8° |
| C4 | C5 | C6 | 118.5° | 119.7° |
| C4 | C5 | C7 | 120.3° | 120.1° |
| C5 | C4 | H4 | 119.8° | 120.1° |
| C13 | N4 | C15 | 123.4° | 120.0° |
| N4 | C13 | C10 | 119.2° | 120.4° |
| C13 | N4 | HN4 | 118.3° | 120.0° |
| N4 | C15 | C16 | 119.5° | 120.0° |
| N4 | C15 | C20 | 119.8° | 120.0° |
| C15 | N4 | HN4 | 118.3° | 120.1° |
| C6 | C5 | C7 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C5 | C7 | C8 | 120.4° | 120.0° |
| C22 | N5 | C23 | 122.7° | 120.0° |
| N5 | C22 | C17 | 116.9° | 120.0° |
| C22 | N5 | HN5 | 118.6° | 120.0° |
| N5 | C23 | C24 | 118.8° | 117.5° |
| N5 | C23 | C25 | 119.6° | 117.5° |
| C23 | N5 | HN5 | 118.7° | 120.0° |
| N5 | C23 | H23 | 91.0° | 115.6° |
| C7 | C8 | C9 | 122.6° | 126.4° |
| C7 | C8 | C11 | 130.0° | 126.4° |
| C9 | C8 | C11 | 107.3° | 107.1° |
| C8 | C9 | H9 | 125.5° | 125.6° |
| C8 | C11 | C10 | 107.0° | 106.8° |
| C8 | C11 | C12 | 126.4° | 126.6° |
| C11 | C10 | C13 | 138.5° | 133.3° |
| C10 | C11 | C12 | 126.4° | 126.6° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| C16 | C15 | C20 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.9° | 119.8° |
| C15 | C16 | H16 | 119.6° | 120.1° |
| C15 | C20 | C19 | 117.5° | 120.2° |
| C15 | C20 | C21 | 122.0° | 119.9° |
| C16 | C17 | C18 | 119.0° | 119.8° |
| C16 | C17 | C22 | 117.8° | 120.1° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C18 | C17 | C22 | 123.1° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 121.9° | 120.2° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 119.1° | 119.9° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C20 | C19 | H19 | 119.0° | 119.9° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.4° | 109.5° |
| C20 | C21 | H21B | 109.4° | 109.5° |
| C24 | C23 | C25 | 60.2° | 60.0° |
| C23 | C24 | C25 | 59.9° | 60.0° |
| C24 | C23 | H23 | 135.3° | 117.5° |
| C23 | C24 | H24 | 130.9° | 117.5° |
| C23 | C24 | H24A | 130.9° | 117.5° |
| C23 | C25 | C24 | 59.9° | 60.0° |
| C25 | C23 | H23 | 134.6° | 117.5° |
| C23 | C25 | H25 | 131.0° | 117.6° |
| C23 | C25 | H25A | 131.0° | 117.5° |
| C25 | C24 | H24 | 130.9° | 117.5° |
| C25 | C24 | H24A | 130.9° | 117.5° |
| C24 | C25 | H25 | 131.0° | 117.6° |
| C24 | C25 | H25A | 131.0° | 117.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H24 | C24 | H24A | 81.8° | 115.6° |
| H25 | C25 | H25A | 81.6° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | H6 | 178.2° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 2.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 171.1° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| N3 | N1 | C9 | C10 | 176.2° | 179.7° |
| N1 | N3 | C14 | N2 | 2.9° | 0.6° |
| N3 | N1 | C9 | C8 | 175.2° | 180.0° |
| N3 | N1 | C10 | C11 | 174.4° | 180.0° |
| N3 | N1 | C10 | C13 | 2.4° | 0.1° |
| N3 | N1 | C9 | H9 | 4.9° | 0.0° |
| N1 | N3 | C14 | H14 | 177.1° | 180.0° |
| C9 | N1 | N3 | C14 | 174.2° | 180.0° |
| N1 | C9 | C8 | C7 | 178.1° | 180.0° |
| N1 | C9 | C8 | H9 | 180.0° | 180.0° |
| N1 | C9 | C8 | C11 | 0.2° | 0.2° |
| C9 | N1 | C10 | C11 | 1.9° | 0.3° |
| C9 | N1 | C10 | C13 | 178.6° | 179.8° |
| N1 | C10 | C13 | N2 | 5.2° | 0.0° |
| C10 | N1 | N3 | C14 | 1.4° | 0.4° |
| N1 | C10 | C13 | N4 | 166.5° | 179.8° |
| C10 | N1 | C9 | C8 | 1.0° | 0.3° |
| N1 | C10 | C11 | C8 | 1.9° | 0.1° |
| N1 | C10 | C11 | C13 | 175.5° | 179.9° |
| N1 | C10 | C11 | C12 | 173.6° | 179.8° |
| C10 | N1 | C9 | H9 | 178.9° | 179.7° |
| O1 | C7 | C5 | C4 | 54.7° | 30.0° |
| O1 | C7 | C5 | C6 | 131.3° | 150.0° |
| O1 | C7 | C5 | C8 | 177.0° | 180.0° |
| O1 | C7 | C8 | C9 | 177.6° | 174.1° |
| O1 | C7 | C8 | C11 | 0.3° | 5.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C13 | N2 | C14 | N3 | 0.1° | 0.6° |
| N2 | C13 | N4 | C10 | 171.8° | 179.7° |
| N2 | C13 | N4 | C15 | 10.8° | 6.8° |
| N2 | C13 | C10 | C11 | 170.1° | 179.9° |
| N2 | C13 | N4 | HN4 | 169.2° | 173.2° |
| C13 | N2 | C14 | H14 | 179.9° | 180.0° |
| N2 | C14 | N3 | H14 | 180.0° | 179.4° |
| C14 | N2 | C13 | N4 | 167.4° | 180.0° |
| C14 | N2 | C13 | C10 | 4.2° | 0.3° |
| O2 | C22 | N5 | C17 | 179.3° | 180.0° |
| O2 | C22 | N5 | C23 | 7.3° | 0.1° |
| O2 | C22 | C17 | C16 | 0.4° | 0.0° |
| O2 | C22 | C17 | C18 | 180.0° | 180.0° |
| O2 | C22 | N5 | HN5 | 172.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.1° |
| C3 | C4 | C5 | C7 | 171.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 174.1° | 179.9° |
| C4 | C5 | C7 | C8 | 122.4° | 150.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 177.0° | 180.0° |
| C13 | N4 | C15 | HN4 | 180.0° | 180.0° |
| N4 | C13 | C10 | C11 | 18.2° | 0.3° |
| C13 | N4 | C15 | C16 | 66.1° | 41.8° |
| C13 | N4 | C15 | C20 | 106.3° | 138.6° |
| C15 | N4 | C13 | C10 | 177.4° | 173.5° |
| N4 | C15 | C16 | C20 | 172.4° | 179.6° |
| N4 | C15 | C16 | C17 | 168.9° | 180.0° |
| N4 | C15 | C20 | C19 | 168.8° | 179.8° |
| N4 | C15 | C20 | C21 | 15.3° | 0.1° |
| N4 | C15 | C16 | H16 | 11.1° | 0.1° |
| C6 | C5 | C7 | C8 | 51.6° | 29.9° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C6 | C5 | C4 | H4 | 177.7° | 180.0° |
| C5 | C7 | C8 | C9 | 0.6° | 5.9° |
| C5 | C7 | C8 | C11 | 177.3° | 174.4° |
| C7 | C5 | C4 | H4 | 8.2° | 0.1° |
| C7 | C5 | C6 | H6 | 8.9° | 0.1° |
| C22 | N5 | C23 | HN5 | 180.0° | 179.9° |
| N5 | C22 | C17 | C16 | 179.8° | 179.9° |
| N5 | C22 | C17 | C18 | 0.7° | 0.0° |
| C22 | N5 | C23 | C24 | 153.7° | 155.0° |
| C22 | N5 | C23 | C25 | 83.6° | 136.4° |
| C22 | N5 | C23 | H23 | 61.2° | 9.3° |
| C23 | N5 | C22 | C17 | 172.1° | 180.0° |
| N5 | C23 | C24 | C25 | 109.6° | 107.5° |
| N5 | C23 | C24 | H23 | 125.6° | 145.0° |
| N5 | C23 | C25 | H23 | 125.9° | 145.0° |
| N5 | C23 | C24 | H24 | 10.4° | 0.0° |
| N5 | C23 | C24 | H24A | 130.5° | 145.1° |
| N5 | C23 | C25 | H25 | 131.7° | 145.0° |
| N5 | C23 | C25 | H25A | 11.8° | 0.0° |
| C7 | C8 | C9 | C11 | 178.3° | 179.7° |
| C7 | C8 | C11 | C10 | 176.8° | 179.8° |
| C7 | C8 | C11 | C12 | 7.7° | 0.3° |
| C7 | C8 | C9 | H9 | 1.8° | 0.0° |
| C9 | C8 | C11 | C10 | 1.3° | 0.0° |
| C9 | C8 | C11 | C12 | 174.2° | 180.0° |
| C8 | C11 | C10 | C12 | 175.5° | 179.9° |
| C8 | C11 | C10 | C13 | 177.4° | 180.0° |
| C11 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C11 | C12 | H12 | 92.7° | 97.4° |
| C8 | C11 | C12 | H12A | 147.3° | 142.6° |
| C8 | C11 | C12 | H12B | 27.3° | 22.6° |
| C10 | C11 | C12 | H12 | 92.7° | 82.6° |
| C10 | C11 | C12 | H12A | 27.3° | 37.5° |
| C10 | C11 | C12 | H12B | 147.3° | 157.5° |
| C13 | C10 | C11 | C12 | 1.9° | 0.1° |
| C10 | C13 | N4 | HN4 | 2.6° | 6.5° |
| C11 | C12 | H12 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C17 | C22 | 179.3° | 180.0° |
| C16 | C15 | C20 | C19 | 3.6° | 0.6° |
| C16 | C15 | C20 | C21 | 172.4° | 179.8° |
| C16 | C15 | N4 | HN4 | 113.9° | 138.2° |
| C20 | C15 | C16 | C17 | 3.6° | 0.3° |
| C15 | C20 | C19 | C18 | 1.3° | 0.6° |
| C15 | C20 | C19 | C21 | 176.0° | 179.6° |
| C20 | C15 | N4 | HN4 | 73.7° | 41.4° |
| C20 | C15 | C16 | H16 | 176.5° | 179.7° |
| C15 | C20 | C19 | H19 | 178.7° | 179.7° |
| C15 | C20 | C21 | H21 | 92.2° | 89.9° |
| C15 | C20 | C21 | H21A | 147.9° | 150.0° |
| C15 | C20 | C21 | H21B | 27.8° | 30.0° |
| C16 | C17 | C18 | C22 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C16 | C17 | C18 | H18 | 178.8° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.3° |
| C18 | C17 | C16 | H16 | 178.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.0° | 180.0° |
| C22 | C17 | C18 | C19 | 178.4° | 180.0° |
| C17 | C22 | N5 | HN5 | 7.9° | 0.1° |
| C22 | C17 | C16 | H16 | 0.7° | 0.0° |
| C22 | C17 | C18 | H18 | 1.6° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 174.7° | 179.8° |
| C20 | C19 | C18 | H18 | 179.0° | 179.7° |
| C19 | C20 | C21 | H21 | 92.0° | 89.7° |
| C19 | C20 | C21 | H21A | 28.0° | 30.3° |
| C19 | C20 | C21 | H21B | 148.0° | 150.3° |
| C21 | C20 | C19 | H19 | 5.3° | 0.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C24 | C23 | C25 | H23 | 125.8° | 107.5° |
| C23 | C24 | C25 | H24 | 120.0° | 107.5° |
| C23 | C24 | C25 | H24A | 120.0° | 107.5° |
| C24 | C23 | N5 | HN5 | 26.3° | 24.9° |
| C23 | C24 | H24 | H24A | 138.6° | 145.7° |
| C24 | C23 | C25 | H25 | 120.0° | 107.5° |
| C24 | C23 | C25 | H25A | 120.0° | 107.5° |
| C25 | C23 | N5 | HN5 | 96.4° | 43.7° |
| C23 | C25 | H25 | H25A | 138.6° | 145.6° |
| C25 | C24 | H24 | H24A | 138.6° | 145.7° |
| C24 | C25 | H25 | H25A | 138.6° | 145.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | H6 | 1.8° | 0.2° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| HN5 | N5 | C23 | H23 | 118.8° | 170.6° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.0° | 0.1° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 115.2° | 145.0° |
| H23 | C23 | C24 | H24A | 4.8° | 0.0° |
| H23 | C23 | C25 | H25 | 5.8° | 0.1° |
| H23 | C23 | C25 | H25A | 114.2° | 145.0° |
| H24 | C24 | C25 | H25 | 120.0° | 145.0° |
| H24 | C24 | C25 | H25A | 0.0° | 0.1° |
| H24A | C24 | C25 | H25 | 0.0° | 0.1° |
| H24A | C24 | C25 | H25A | 120.0° | 145.1° |
