27U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C17 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | N3 | doub | 1.30Å | 1.30Å | |
| C16 | N4 | sing | 1.38Å | 1.31Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 110.6° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H1A | 109.1° | 109.4° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C1 | C2 | H2A | 108.5° | 109.5° |
| C1 | C17 | C18 | 120.7° | 120.0° |
| C1 | C17 | C22 | 120.6° | 120.0° |
| C17 | C1 | H1 | 109.1° | 109.5° |
| C17 | C1 | H1A | 109.1° | 109.5° |
| C2 | C3 | O1 | 117.8° | 120.0° |
| C2 | C3 | N1 | 122.8° | 120.0° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C3 | C2 | H2A | 108.5° | 109.5° |
| O1 | C3 | N1 | 119.4° | 120.0° |
| C3 | N1 | C4 | 122.4° | 125.7° |
| C3 | N1 | C7 | 119.3° | 125.6° |
| C4 | N1 | C7 | 117.2° | 108.7° |
| N1 | C4 | C5 | 99.3° | 105.0° |
| N1 | C4 | H4 | 113.0° | 110.3° |
| N1 | C4 | H4A | 113.0° | 110.4° |
| N1 | C7 | C6 | 98.8° | 107.3° |
| N1 | C7 | C8 | 109.1° | 109.9° |
| N1 | C7 | H7 | 116.5° | 109.9° |
| C4 | C5 | C6 | 102.2° | 101.6° |
| C5 | C4 | H4 | 113.0° | 110.3° |
| C5 | C4 | H4A | 113.0° | 110.2° |
| C4 | C5 | H5 | 112.0° | 111.1° |
| C4 | C5 | H5A | 112.0° | 110.8° |
| C5 | C6 | C7 | 101.5° | 103.0° |
| C6 | C5 | H5 | 112.0° | 111.0° |
| C6 | C5 | H5A | 111.9° | 111.0° |
| C5 | C6 | H6 | 112.2° | 110.7° |
| C5 | C6 | H6A | 112.2° | 110.9° |
| C6 | C7 | C8 | 109.9° | 109.9° |
| C7 | C6 | H6 | 112.2° | 110.7° |
| C7 | C6 | H6A | 112.2° | 110.8° |
| C6 | C7 | H7 | 115.7° | 110.0° |
| C7 | C8 | N2 | 119.8° | 120.0° |
| C7 | C8 | O2 | 116.7° | 120.0° |
| C8 | C7 | H7 | 106.6° | 109.9° |
| N2 | C8 | O2 | 122.6° | 120.0° |
| C8 | N2 | C9 | 118.9° | 120.0° |
| C8 | N2 | HN2 | 120.6° | 120.1° |
| N2 | C9 | C10 | 107.6° | 109.5° |
| C9 | N2 | HN2 | 120.5° | 120.0° |
| N2 | C9 | H9 | 110.1° | 109.5° |
| N2 | C9 | H9A | 110.1° | 109.4° |
| C9 | C10 | C11 | 120.4° | 119.8° |
| C9 | C10 | C15 | 120.8° | 119.9° |
| C10 | C9 | H9 | 110.1° | 109.5° |
| C10 | C9 | H9A | 110.1° | 109.5° |
| C11 | C10 | C15 | 118.8° | 120.3° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C10 | C15 | C14 | 121.3° | 120.1° |
| C10 | C15 | H15 | 119.4° | 120.0° |
| C11 | C12 | C13 | 121.1° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.1° |
| C12 | C13 | C14 | 118.8° | 119.8° |
| C12 | C13 | C16 | 121.4° | 120.2° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C14 | C13 | C16 | 119.8° | 120.1° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C13 | C16 | N3 | 118.1° | 120.0° |
| C13 | C16 | N4 | 121.0° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.1° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| N3 | C16 | N4 | 120.9° | 120.0° |
| C16 | N3 | HN3 | 112.0° | 120.0° |
| C16 | N4 | HN4 | 120.0° | 120.0° |
| C16 | N4 | HN4A | 120.0° | 119.9° |
| C18 | C17 | C22 | 118.3° | 120.0° |
| C17 | C18 | C19 | 121.6° | 120.0° |
| C17 | C18 | H18 | 119.2° | 120.1° |
| C17 | C22 | C21 | 120.1° | 120.0° |
| C17 | C22 | H22 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.2° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C20 | C21 | C22 | 121.2° | 120.0° |
| C21 | C20 | H20 | 120.5° | 120.0° |
| C20 | C21 | H21 | 119.4° | 120.1° |
| C22 | C21 | H21 | 119.4° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| H1 | C1 | H1A | 109.8° | 109.5° |
| H2 | C2 | H2A | 110.4° | 109.4° |
| H4 | C4 | H4A | 105.7° | 110.4° |
| H5 | C5 | H5A | 106.9° | 110.9° |
| H6 | C6 | H6A | 106.6° | 110.6° |
| H9 | C9 | H9A | 108.8° | 109.5° |
| HN4 | N4 | HN4A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | H1 | 120.0° | 120.0° |
| C2 | C1 | C17 | H1A | 120.0° | 119.9° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | O1 | 65.0° | 0.0° |
| C1 | C2 | C3 | N1 | 113.4° | 179.8° |
| C2 | C1 | C17 | C18 | 62.2° | 90.0° |
| C2 | C1 | C17 | C22 | 110.5° | 90.3° |
| C2 | C1 | H1 | H1A | 119.5° | 120.0° |
| C1 | C2 | H2 | H2A | 118.8° | 120.0° |
| C17 | C1 | C2 | C3 | 65.9° | 180.0° |
| C1 | C17 | C18 | C22 | 172.9° | 179.7° |
| C1 | C17 | C18 | C19 | 172.9° | 180.0° |
| C1 | C17 | C22 | C21 | 173.0° | 179.8° |
| C17 | C1 | H1 | H1A | 119.5° | 120.0° |
| C17 | C1 | C2 | H2 | 54.1° | 59.9° |
| C17 | C1 | C2 | H2A | 174.1° | 60.0° |
| C1 | C17 | C18 | H18 | 7.1° | 0.0° |
| C1 | C17 | C22 | H22 | 7.1° | 0.0° |
| C2 | C3 | O1 | N1 | 178.5° | 179.8° |
| C2 | C3 | N1 | C4 | 13.0° | 0.2° |
| C2 | C3 | N1 | C7 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 54.1° | 60.0° |
| C3 | C2 | C1 | H1A | 174.1° | 60.0° |
| C3 | C2 | H2 | H2A | 118.8° | 120.0° |
| O1 | C3 | N1 | C4 | 165.4° | 180.0° |
| O1 | C3 | N1 | C7 | 2.4° | 0.2° |
| O1 | C3 | C2 | H2 | 175.0° | 120.0° |
| O1 | C3 | C2 | H2A | 55.0° | 120.0° |
| C3 | N1 | C4 | C7 | 168.0° | 179.8° |
| C3 | N1 | C4 | C5 | 157.3° | 156.0° |
| C3 | N1 | C7 | C6 | 174.4° | 178.9° |
| C3 | N1 | C7 | C8 | 59.7° | 61.6° |
| N1 | C3 | C2 | H2 | 6.6° | 59.7° |
| N1 | C3 | C2 | H2A | 126.6° | 60.2° |
| C3 | N1 | C4 | H4 | 37.3° | 37.1° |
| C3 | N1 | C4 | H4A | 82.7° | 85.3° |
| C3 | N1 | C7 | H7 | 61.0° | 59.4° |
| N1 | C4 | C5 | H4 | 120.0° | 118.9° |
| N1 | C4 | C5 | H4A | 120.0° | 118.9° |
| N1 | C4 | C5 | C6 | 34.2° | 36.7° |
| C4 | N1 | C7 | C6 | 17.3° | 0.9° |
| C4 | N1 | C7 | C8 | 132.0° | 118.6° |
| N1 | C4 | H4 | H4A | 124.1° | 122.3° |
| N1 | C4 | C5 | H5 | 85.8° | 154.9° |
| N1 | C4 | C5 | H5A | 154.2° | 81.3° |
| C4 | N1 | C7 | H7 | 107.4° | 120.4° |
| C7 | N1 | C4 | C5 | 10.7° | 23.9° |
| N1 | C7 | C6 | C5 | 37.6° | 22.2° |
| N1 | C7 | C6 | C8 | 114.1° | 119.5° |
| N1 | C7 | C6 | H7 | 125.2° | 119.5° |
| N1 | C7 | C8 | H7 | 126.6° | 121.0° |
| N1 | C7 | C8 | N2 | 138.0° | 180.0° |
| N1 | C7 | C8 | O2 | 31.5° | 0.0° |
| C7 | N1 | C4 | H4 | 130.7° | 142.7° |
| C7 | N1 | C4 | H4A | 109.3° | 94.9° |
| N1 | C7 | C6 | H6 | 157.6° | 96.2° |
| N1 | C7 | C6 | H6A | 82.4° | 140.8° |
| C4 | C5 | C6 | H5 | 120.0° | 118.2° |
| C4 | C5 | C6 | H5A | 120.0° | 117.9° |
| C4 | C5 | C6 | C7 | 46.1° | 35.3° |
| C5 | C4 | H4 | H4A | 124.1° | 122.1° |
| C4 | C5 | H5 | H5A | 122.9° | 123.7° |
| C4 | C5 | C6 | H6 | 166.1° | 83.1° |
| C4 | C5 | C6 | H6A | 73.9° | 153.8° |
| C5 | C6 | C7 | H6 | 120.0° | 118.4° |
| C5 | C6 | C7 | H6A | 120.0° | 118.6° |
| C5 | C6 | C7 | C8 | 151.6° | 141.6° |
| C6 | C5 | C4 | H4 | 154.2° | 155.6° |
| C6 | C5 | C4 | H4A | 85.8° | 82.2° |
| C6 | C5 | H5 | H5A | 122.9° | 123.9° |
| C5 | C6 | H6 | H6A | 123.2° | 123.3° |
| C5 | C6 | C7 | H7 | 87.6° | 97.3° |
| C6 | C7 | C8 | H7 | 126.1° | 121.2° |
| C6 | C7 | C8 | N2 | 114.6° | 62.2° |
| C6 | C7 | C8 | O2 | 75.8° | 117.8° |
| C7 | C6 | C5 | H5 | 73.8° | 153.5° |
| C7 | C6 | C5 | H5A | 166.1° | 82.6° |
| C7 | C6 | H6 | H6A | 123.2° | 123.2° |
| C7 | C8 | N2 | O2 | 169.0° | 180.0° |
| C7 | C8 | N2 | C9 | 178.3° | 180.0° |
| C8 | C7 | C6 | H6 | 88.4° | 23.3° |
| C8 | C7 | C6 | H6A | 31.6° | 99.8° |
| C7 | C8 | N2 | HN2 | 1.7° | 0.0° |
| C8 | N2 | C9 | HN2 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 115.1° | 180.0° |
| N2 | C8 | C7 | H7 | 11.5° | 59.0° |
| C8 | N2 | C9 | H9 | 124.9° | 60.0° |
| C8 | N2 | C9 | H9A | 4.9° | 60.0° |
| O2 | C8 | N2 | C9 | 12.8° | 0.0° |
| O2 | C8 | C7 | H7 | 158.1° | 121.0° |
| O2 | C8 | N2 | HN2 | 167.2° | 180.0° |
| N2 | C9 | C10 | H9 | 120.0° | 120.0° |
| N2 | C9 | C10 | H9A | 120.0° | 120.0° |
| N2 | C9 | C10 | C11 | 91.0° | 90.0° |
| N2 | C9 | C10 | C15 | 89.1° | 89.7° |
| N2 | C9 | H9 | H9A | 120.8° | 120.0° |
| C9 | C10 | C11 | C15 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 179.9° | 179.7° |
| C9 | C10 | C15 | C14 | 179.9° | 180.0° |
| C10 | C9 | N2 | HN2 | 64.9° | 0.1° |
| C10 | C9 | H9 | H9A | 120.8° | 120.0° |
| C9 | C10 | C11 | H11 | 0.1° | 0.1° |
| C9 | C10 | C15 | H15 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C10 | C15 | C14 | 0.0° | 0.2° |
| C11 | C10 | C9 | H9 | 149.0° | 30.0° |
| C11 | C10 | C9 | H9A | 29.0° | 150.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C10 | C15 | H15 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.5° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C10 | C9 | H9 | 30.9° | 150.3° |
| C15 | C10 | C9 | H9A | 150.9° | 30.2° |
| C15 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C11 | C12 | C13 | C16 | 179.9° | 179.7° |
| C12 | C13 | C14 | C16 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C16 | N3 | 174.0° | 180.0° |
| C12 | C13 | C16 | N4 | 6.0° | 0.0° |
| C13 | C12 | C11 | H11 | 179.9° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C16 | N3 | 6.0° | 0.0° |
| C14 | C13 | C16 | N4 | 174.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C16 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C16 | N3 | N4 | 180.0° | 180.0° |
| C16 | C13 | C12 | H12 | 0.2° | 0.0° |
| C16 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C16 | N3 | HN3 | 180.0° | 180.0° |
| C13 | C16 | N4 | HN4 | 180.0° | 0.1° |
| C13 | C16 | N4 | HN4A | 0.1° | 180.0° |
| N3 | C16 | N4 | HN4 | 0.0° | 179.9° |
| N3 | C16 | N4 | HN4A | 180.0° | 0.0° |
| N4 | C16 | N3 | HN3 | 0.0° | 0.0° |
| C16 | N4 | HN4 | HN4A | 180.0° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C22 | C21 | 0.1° | 0.5° |
| C18 | C17 | C1 | H1 | 177.8° | 30.0° |
| C18 | C17 | C1 | H1A | 57.8° | 150.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | H22 | 180.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C17 | C1 | H1 | 9.5° | 149.7° |
| C22 | C17 | C1 | H1A | 129.4° | 29.7° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.8° |
| C22 | C21 | C20 | H20 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 174.1° | 179.9° |
| H1 | C1 | C2 | H2A | 65.9° | 60.0° |
| H1A | C1 | C2 | H2 | 65.9° | 60.0° |
| H1A | C1 | C2 | H2A | 54.1° | 180.0° |
| H4 | C4 | C5 | H5 | 34.2° | 86.2° |
| H4 | C4 | C5 | H5A | 85.9° | 37.6° |
| H4A | C4 | C5 | H5 | 154.2° | 36.0° |
| H4A | C4 | C5 | H5A | 34.2° | 159.8° |
| H5 | C5 | C6 | H6 | 46.1° | 35.2° |
| H5 | C5 | C6 | H6A | 166.2° | 87.9° |
| H5A | C5 | C6 | H6 | 73.9° | 159.0° |
| H5A | C5 | C6 | H6A | 46.1° | 35.9° |
| H6 | C6 | C7 | H7 | 32.4° | 144.3° |
| H6A | C6 | C7 | H7 | 152.4° | 21.3° |
| HN2 | N2 | C9 | H9 | 55.1° | 120.0° |
| HN2 | N2 | C9 | H9A | 175.1° | 120.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
