YKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.51Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| C7 | C9 | sing | 1.51Å | 1.56Å | |
| C7 | N23 | sing | 1.47Å | 1.42Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.52Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | N16 | sing | 1.37Å | 1.43Å | Aromatic |
| N15 | C18 | sing | 1.34Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.28Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.48Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.31Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.41Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| N23 | C24 | sing | 1.35Å | 1.40Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | O26 | doub | 1.21Å | 1.24Å | |
| C25 | C27 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.51Å | 1.46Å | |
| C28 | O29 | doub | 1.21Å | 1.35Å | |
| C28 | N30 | sing | 1.35Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| N30 | H302 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 126.1° | 120.3° |
| C1 | C2 | C3 | 110.3° | 120.1° |
| C2 | C1 | H1 | 117.0° | 119.9° |
| C1 | C2 | H2 | 124.9° | 120.0° |
| C1 | C4 | C5 | 117.3° | 119.9° |
| C4 | C1 | H1 | 116.9° | 119.8° |
| C1 | C4 | H4 | 121.3° | 120.0° |
| C2 | C3 | C6 | 125.9° | 120.1° |
| C3 | C2 | H2 | 124.8° | 119.9° |
| C2 | C3 | H3 | 117.0° | 120.0° |
| C3 | C6 | C5 | 122.8° | 120.3° |
| C3 | C6 | C7 | 124.7° | 132.2° |
| C6 | C3 | H3 | 117.1° | 119.9° |
| C4 | C5 | C6 | 117.6° | 119.3° |
| C4 | C5 | C8 | 135.5° | 131.2° |
| C5 | C4 | H4 | 121.4° | 120.1° |
| C6 | C5 | C8 | 106.9° | 109.5° |
| C5 | C6 | C7 | 112.5° | 107.5° |
| C5 | C8 | C9 | 108.8° | 109.5° |
| C5 | C8 | C13 | 134.5° | 131.2° |
| C6 | C7 | C9 | 102.7° | 106.0° |
| C6 | C7 | N23 | 125.4° | 110.1° |
| C6 | C7 | H7 | 102.9° | 110.1° |
| C9 | C7 | N23 | 107.3° | 110.1° |
| C7 | C9 | C8 | 109.1° | 107.5° |
| C7 | C9 | C10 | 123.7° | 132.1° |
| C9 | C7 | H7 | 122.5° | 110.2° |
| C7 | N23 | C24 | 125.0° | 120.0° |
| N23 | C7 | H7 | 97.8° | 110.2° |
| C7 | N23 | H23 | 117.5° | 120.0° |
| C9 | C8 | C13 | 116.7° | 119.3° |
| C8 | C9 | C10 | 127.3° | 120.3° |
| C8 | C13 | C12 | 118.7° | 119.7° |
| C8 | C13 | C14 | 124.4° | 120.1° |
| C9 | C10 | C11 | 118.3° | 120.4° |
| C9 | C10 | H10 | 120.8° | 119.8° |
| C10 | C11 | C12 | 114.3° | 120.3° |
| C11 | C10 | H10 | 120.8° | 119.8° |
| C10 | C11 | H11 | 122.9° | 119.9° |
| C11 | C12 | C13 | 124.8° | 120.1° |
| C12 | C11 | H11 | 122.9° | 119.9° |
| C11 | C12 | H12 | 117.6° | 119.9° |
| C12 | C13 | C14 | 116.9° | 120.2° |
| C13 | C12 | H12 | 117.6° | 120.0° |
| C13 | C14 | N15 | 125.3° | 125.1° |
| C13 | C14 | N16 | 120.9° | 125.1° |
| N15 | C14 | N16 | 113.8° | 109.7° |
| C14 | N15 | C18 | 100.1° | 109.7° |
| C14 | N16 | C17 | 108.7° | 107.1° |
| C14 | N16 | H16 | 125.6° | 126.5° |
| N15 | C18 | C17 | 114.1° | 107.3° |
| N15 | C18 | C19 | 126.2° | 134.6° |
| N16 | C17 | C18 | 103.2° | 106.1° |
| N16 | C17 | C22 | 137.4° | 134.9° |
| C17 | N16 | H16 | 125.6° | 126.5° |
| C18 | C17 | C22 | 119.4° | 119.0° |
| C17 | C18 | C19 | 119.7° | 118.1° |
| C17 | C22 | N21 | 117.2° | 120.2° |
| C17 | C22 | H22 | 121.4° | 119.9° |
| C18 | C19 | C20 | 117.9° | 118.9° |
| C18 | C19 | H19 | 121.1° | 120.6° |
| C19 | C20 | N21 | 121.0° | 121.5° |
| C20 | C19 | H19 | 121.1° | 120.6° |
| C19 | C20 | H20 | 119.5° | 119.3° |
| C20 | N21 | C22 | 124.8° | 122.3° |
| N21 | C20 | H20 | 119.5° | 119.3° |
| N21 | C22 | H22 | 121.4° | 119.8° |
| N23 | C24 | C25 | 118.9° | 120.0° |
| N23 | C24 | O26 | 119.7° | 120.0° |
| C24 | N23 | H23 | 117.5° | 120.0° |
| C25 | C24 | O26 | 121.4° | 120.0° |
| C24 | C25 | C27 | 115.5° | 109.5° |
| C24 | C25 | H251 | 107.5° | 109.5° |
| C24 | C25 | H252 | 107.5° | 109.5° |
| C25 | C27 | C28 | 115.4° | 109.5° |
| C27 | C25 | H251 | 107.5° | 109.5° |
| C27 | C25 | H252 | 107.5° | 109.5° |
| C25 | C27 | H271 | 107.6° | 109.5° |
| C25 | C27 | H272 | 107.6° | 109.5° |
| C27 | C28 | O29 | 121.5° | 120.0° |
| C27 | C28 | N30 | 113.5° | 120.0° |
| C28 | C27 | H271 | 107.5° | 109.5° |
| C28 | C27 | H272 | 107.5° | 109.4° |
| O29 | C28 | N30 | 124.5° | 120.0° |
| C28 | N30 | H301 | 120.0° | 120.0° |
| C28 | N30 | H302 | 120.0° | 120.0° |
| H251 | C25 | H252 | 111.4° | 109.4° |
| H271 | C27 | H272 | 111.3° | 109.5° |
| H301 | N30 | H302 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 2.2° | 0.0° |
| C2 | C1 | C4 | C5 | 3.0° | 0.0° |
| C2 | C1 | C4 | H4 | 177.1° | 179.9° |
| C1 | C2 | C3 | H3 | 177.7° | 179.9° |
| C4 | C1 | C2 | C3 | 3.7° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.5° | 0.1° |
| C1 | C4 | C5 | C8 | 179.6° | 179.9° |
| C4 | C1 | C2 | H2 | 176.3° | 180.0° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.2° | 0.0° |
| C2 | C3 | C6 | C7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 176.3° | 179.7° |
| C3 | C6 | C5 | C4 | 0.8° | 0.1° |
| C3 | C6 | C5 | C7 | 179.9° | 180.0° |
| C3 | C6 | C5 | C8 | 179.1° | 179.9° |
| C3 | C6 | C7 | C9 | 179.0° | 179.9° |
| C3 | C6 | C7 | N23 | 56.6° | 60.9° |
| C6 | C3 | C2 | H2 | 177.8° | 180.0° |
| C3 | C6 | C7 | H7 | 52.9° | 60.9° |
| C4 | C5 | C6 | C8 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C4 | C5 | C8 | C9 | 179.6° | 180.0° |
| C4 | C5 | C8 | C13 | 0.5° | 0.1° |
| C5 | C4 | C1 | H1 | 177.0° | 179.6° |
| C5 | C6 | C7 | C9 | 1.1° | 0.0° |
| C5 | C6 | C7 | N23 | 123.5° | 119.1° |
| C6 | C5 | C8 | C9 | 0.5° | 0.2° |
| C6 | C5 | C8 | C13 | 179.4° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C6 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 127.0° | 119.2° |
| C8 | C5 | C6 | C7 | 1.1° | 0.1° |
| C5 | C8 | C9 | C7 | 0.2° | 0.2° |
| C5 | C8 | C9 | C13 | 179.9° | 179.9° |
| C5 | C8 | C9 | C10 | 179.7° | 180.0° |
| C5 | C8 | C13 | C12 | 179.2° | 179.9° |
| C5 | C8 | C13 | C14 | 1.1° | 0.0° |
| C8 | C5 | C4 | H4 | 0.3° | 0.2° |
| C6 | C7 | C9 | N23 | 133.9° | 119.1° |
| C6 | C7 | C9 | H7 | 114.6° | 119.1° |
| C6 | C7 | N23 | H7 | 112.0° | 121.7° |
| C6 | C7 | C9 | C8 | 0.8° | 0.1° |
| C6 | C7 | C9 | C10 | 179.7° | 179.9° |
| C6 | C7 | N23 | C24 | 107.9° | 86.5° |
| C7 | C6 | C3 | H3 | 0.1° | 0.1° |
| C6 | C7 | N23 | H23 | 72.1° | 93.5° |
| C9 | C7 | N23 | H7 | 127.7° | 121.8° |
| C7 | C9 | C8 | C10 | 179.5° | 179.8° |
| C7 | C9 | C8 | C13 | 179.9° | 179.9° |
| C7 | C9 | C10 | C11 | 179.7° | 179.9° |
| C9 | C7 | N23 | C24 | 131.8° | 157.0° |
| C9 | C7 | N23 | H23 | 48.2° | 23.0° |
| C7 | C9 | C10 | H10 | 0.3° | 0.1° |
| N23 | C7 | C9 | C8 | 134.6° | 119.2° |
| N23 | C7 | C9 | C10 | 45.8° | 61.0° |
| C7 | N23 | C24 | H23 | 180.0° | 180.0° |
| C7 | N23 | C24 | C25 | 179.5° | 180.0° |
| C7 | N23 | C24 | O26 | 1.6° | 0.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C13 | C12 | 0.7° | 0.0° |
| C9 | C8 | C13 | C14 | 179.0° | 179.9° |
| C8 | C9 | C7 | H7 | 113.8° | 119.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C13 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C13 | C12 | C11 | 1.9° | 0.1° |
| C8 | C13 | C12 | C14 | 179.7° | 179.9° |
| C8 | C13 | C14 | N15 | 51.7° | 30.6° |
| C8 | C13 | C14 | N16 | 130.5° | 149.0° |
| C8 | C13 | C12 | H12 | 178.1° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C10 | C9 | C7 | H7 | 65.8° | 60.8° |
| C9 | C10 | C11 | H11 | 179.2° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.9° | 0.1° |
| C10 | C11 | C12 | H12 | 178.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 177.8° | 179.9° |
| C12 | C11 | C10 | H10 | 179.2° | 180.0° |
| C12 | C13 | C14 | N15 | 128.0° | 149.2° |
| C12 | C13 | C14 | N16 | 49.8° | 31.1° |
| C13 | C12 | C11 | H11 | 178.1° | 179.8° |
| C13 | C14 | N15 | N16 | 178.0° | 179.7° |
| C13 | C14 | N15 | C18 | 177.6° | 180.0° |
| C13 | C14 | N16 | C17 | 178.2° | 180.0° |
| C14 | C13 | C12 | H12 | 2.2° | 0.1° |
| C13 | C14 | N16 | H16 | 1.8° | 0.0° |
| N15 | C14 | N16 | C17 | 0.1° | 0.3° |
| C14 | N15 | C18 | C17 | 0.8° | 0.2° |
| C14 | N15 | C18 | C19 | 179.8° | 180.0° |
| N15 | C14 | N16 | H16 | 179.9° | 179.7° |
| N16 | C14 | N15 | C18 | 0.4° | 0.3° |
| C14 | N16 | C17 | H16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 0.6° | 0.2° |
| C14 | N16 | C17 | C22 | 179.2° | 180.0° |
| N15 | C18 | C17 | N16 | 0.9° | 0.0° |
| N15 | C18 | C17 | C19 | 179.5° | 179.9° |
| N15 | C18 | C17 | C22 | 179.0° | 179.9° |
| N15 | C18 | C19 | C20 | 178.7° | 180.0° |
| N15 | C18 | C19 | H19 | 1.3° | 0.1° |
| N16 | C17 | C18 | C22 | 179.8° | 179.8° |
| N16 | C17 | C18 | C19 | 179.6° | 179.8° |
| N16 | C17 | C22 | N21 | 178.2° | 179.8° |
| N16 | C17 | C22 | H22 | 1.8° | 0.0° |
| C17 | C18 | C19 | C20 | 1.9° | 0.2° |
| C18 | C17 | C22 | N21 | 2.0° | 0.4° |
| C18 | C17 | N16 | H16 | 179.4° | 179.8° |
| C18 | C17 | C22 | H22 | 178.0° | 179.8° |
| C17 | C18 | C19 | H19 | 178.1° | 179.9° |
| C22 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C22 | N21 | C20 | 1.3° | 0.6° |
| C17 | C22 | N21 | H22 | 180.0° | 179.8° |
| C22 | C17 | N16 | H16 | 0.8° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 2.8° | 0.0° |
| C18 | C19 | C20 | H20 | 177.2° | 180.0° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 1.3° | 0.4° |
| C20 | N21 | C22 | H22 | 178.8° | 179.6° |
| N21 | C20 | C19 | H19 | 177.3° | 179.9° |
| C22 | N21 | C20 | H20 | 178.7° | 179.6° |
| N23 | C24 | C25 | O26 | 178.8° | 180.0° |
| N23 | C24 | C25 | C27 | 170.2° | 180.0° |
| C24 | N23 | C7 | H7 | 4.2° | 35.2° |
| N23 | C24 | C25 | H251 | 50.2° | 60.0° |
| N23 | C24 | C25 | H252 | 69.8° | 60.0° |
| C24 | C25 | C27 | H251 | 120.0° | 120.0° |
| C24 | C25 | C27 | H252 | 120.0° | 120.0° |
| C24 | C25 | C27 | C28 | 153.0° | 180.0° |
| C25 | C24 | N23 | H23 | 0.5° | 0.0° |
| C24 | C25 | H251 | H252 | 117.5° | 119.9° |
| C24 | C25 | C27 | H271 | 33.0° | 60.0° |
| C24 | C25 | C27 | H272 | 87.0° | 60.1° |
| O26 | C24 | C25 | C27 | 8.6° | 0.0° |
| O26 | C24 | N23 | H23 | 178.4° | 180.0° |
| O26 | C24 | C25 | H251 | 128.6° | 120.0° |
| O26 | C24 | C25 | H252 | 111.4° | 120.1° |
| C25 | C27 | C28 | H271 | 120.0° | 120.0° |
| C25 | C27 | C28 | H272 | 120.0° | 120.0° |
| C25 | C27 | C28 | O29 | 35.4° | 0.0° |
| C25 | C27 | C28 | N30 | 136.9° | 180.0° |
| C27 | C25 | H251 | H252 | 117.5° | 120.0° |
| C25 | C27 | H271 | H272 | 117.6° | 120.1° |
| C27 | C28 | O29 | N30 | 171.4° | 180.0° |
| C28 | C27 | C25 | H251 | 87.0° | 60.0° |
| C28 | C27 | C25 | H252 | 33.0° | 60.0° |
| C28 | C27 | H271 | H272 | 117.6° | 119.9° |
| C27 | C28 | N30 | H301 | 172.0° | 0.0° |
| C27 | C28 | N30 | H302 | 8.0° | 180.0° |
| O29 | C28 | C27 | H271 | 155.4° | 120.0° |
| O29 | C28 | C27 | H272 | 84.6° | 120.0° |
| O29 | C28 | N30 | H301 | 0.0° | 180.0° |
| O29 | C28 | N30 | H302 | 180.0° | 0.0° |
| N30 | C28 | C27 | H271 | 16.9° | 60.0° |
| N30 | C28 | C27 | H272 | 103.1° | 60.0° |
| C28 | N30 | H301 | H302 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 3.7° | 0.3° |
| H1 | C1 | C4 | H4 | 2.9° | 0.2° |
| H2 | C2 | C3 | H3 | 2.3° | 0.1° |
| H7 | C7 | N23 | H23 | 175.9° | 144.8° |
| H10 | C10 | C11 | H11 | 0.8° | 0.1° |
| H11 | C11 | C12 | H12 | 1.9° | 0.1° |
| H19 | C19 | C20 | H20 | 2.8° | 0.1° |
| H251 | C25 | C27 | H271 | 153.0° | 180.0° |
| H251 | C25 | C27 | H272 | 33.0° | 60.0° |
| H252 | C25 | C27 | H271 | 87.0° | 60.0° |
| H252 | C25 | C27 | H272 | 153.0° | 179.9° |
