Y6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.43Å | |
| N3 | C2 | sing | 1.36Å | 1.32Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| C2 | N1 | doub | 1.31Å | 1.32Å | |
| O10 | C4 | doub | 1.22Å | 1.39Å | |
| C4 | C8 | sing | 1.41Å | 1.41Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N7 | C29 | sing | 1.47Å | 1.46Å | |
| N7 | C6 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | C32 | sing | 1.51Å | 1.55Å | |
| C15 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O27 | C26 | doub | 1.21Å | 1.25Å | |
| C12 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.53Å | |
| N19 | C17 | sing | 1.35Å | 1.47Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| C26 | O28 | sing | 1.34Å | 1.25Å | |
| C26 | C20 | sing | 1.51Å | 1.54Å | |
| C17 | O18 | doub | 1.22Å | 1.18Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | O24 | doub | 1.21Å | 1.26Å | |
| C23 | O25 | sing | 1.34Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å | |
| O28 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 118.8° | 119.1° |
| N11 | C2 | N1 | 118.7° | 119.1° |
| C2 | N11 | H18 | 120.0° | 120.0° |
| C2 | N11 | H19 | 120.0° | 120.0° |
| C2 | N3 | C4 | 120.5° | 120.5° |
| N3 | C2 | N1 | 122.4° | 121.8° |
| C2 | N3 | H21 | 119.8° | 119.8° |
| N3 | C4 | O10 | 119.6° | 120.7° |
| N3 | C4 | C8 | 119.7° | 118.6° |
| C4 | N3 | H21 | 119.8° | 119.7° |
| C2 | N1 | C9 | 120.0° | 120.9° |
| O10 | C4 | C8 | 120.6° | 120.7° |
| C4 | C8 | C9 | 117.0° | 118.7° |
| C4 | C8 | N7 | 134.3° | 134.1° |
| N1 | C9 | C8 | 120.3° | 119.5° |
| N1 | C9 | C5 | 133.3° | 133.9° |
| C9 | C8 | N7 | 108.7° | 107.2° |
| C8 | C9 | C5 | 106.4° | 106.6° |
| C8 | N7 | C29 | 126.9° | 125.6° |
| C8 | N7 | C6 | 109.3° | 108.8° |
| C9 | C5 | C6 | 105.8° | 107.9° |
| C9 | C5 | H1 | 127.1° | 126.0° |
| C29 | N7 | C6 | 123.8° | 125.7° |
| N7 | C29 | C30 | 110.6° | 109.5° |
| N7 | C29 | H12 | 109.2° | 109.5° |
| N7 | C29 | H13 | 109.2° | 109.5° |
| N7 | C6 | C5 | 109.7° | 109.5° |
| N7 | C6 | H2 | 125.1° | 125.3° |
| C6 | C5 | H1 | 127.1° | 126.1° |
| C5 | C6 | H2 | 125.2° | 125.3° |
| C29 | C30 | C31 | 116.1° | 109.5° |
| C30 | C29 | H12 | 109.2° | 109.4° |
| C30 | C29 | H13 | 109.2° | 109.5° |
| C29 | C30 | H14 | 107.8° | 109.4° |
| C29 | C30 | H15 | 107.8° | 109.4° |
| C30 | C31 | C32 | 114.3° | 109.5° |
| C31 | C30 | H14 | 107.8° | 109.5° |
| C31 | C30 | H15 | 107.8° | 109.5° |
| C30 | C31 | H16 | 108.3° | 109.5° |
| C30 | C31 | H17 | 108.3° | 109.5° |
| C31 | C32 | C15 | 119.7° | 119.8° |
| C31 | C32 | C16 | 121.4° | 119.9° |
| C32 | C31 | H16 | 108.2° | 109.4° |
| C32 | C31 | H17 | 108.2° | 109.5° |
| C32 | C15 | C13 | 121.4° | 120.1° |
| C15 | C32 | C16 | 118.8° | 120.3° |
| C32 | C15 | H5 | 119.3° | 119.9° |
| C15 | C13 | C12 | 119.1° | 119.9° |
| C15 | C13 | H4 | 120.4° | 120.0° |
| C13 | C15 | H5 | 119.3° | 120.0° |
| C32 | C16 | C14 | 119.7° | 120.2° |
| C32 | C16 | H6 | 120.2° | 119.9° |
| C13 | C12 | C14 | 120.3° | 119.7° |
| C13 | C12 | C17 | 120.3° | 120.1° |
| C12 | C13 | H4 | 120.5° | 120.1° |
| C16 | C14 | C12 | 120.7° | 119.9° |
| C16 | C14 | H3 | 119.6° | 120.1° |
| C14 | C16 | H6 | 120.2° | 119.9° |
| O27 | C26 | O28 | 118.3° | 120.0° |
| O27 | C26 | C20 | 122.7° | 120.0° |
| C14 | C12 | C17 | 119.4° | 120.2° |
| C12 | C14 | H3 | 119.7° | 120.0° |
| C12 | C17 | N19 | 120.7° | 120.0° |
| C12 | C17 | O18 | 118.6° | 120.0° |
| C17 | N19 | C20 | 119.4° | 120.0° |
| N19 | C17 | O18 | 120.7° | 120.0° |
| C17 | N19 | H20 | 120.3° | 120.0° |
| N19 | C20 | C26 | 115.3° | 109.5° |
| N19 | C20 | C21 | 109.0° | 109.5° |
| N19 | C20 | H7 | 107.8° | 109.4° |
| C20 | N19 | H20 | 120.3° | 120.0° |
| O28 | C26 | C20 | 119.0° | 120.0° |
| C26 | O28 | H23 | 109.5° | 117.0° |
| C26 | C20 | C21 | 110.3° | 109.5° |
| C26 | C20 | H7 | 107.0° | 109.5° |
| C20 | C21 | C22 | 112.4° | 109.5° |
| C21 | C20 | H7 | 107.1° | 109.4° |
| C20 | C21 | H8 | 108.7° | 109.5° |
| C20 | C21 | H9 | 108.7° | 109.5° |
| C21 | C22 | C23 | 108.1° | 109.5° |
| C22 | C21 | H8 | 108.8° | 109.4° |
| C22 | C21 | H9 | 108.7° | 109.5° |
| C21 | C22 | H10 | 109.8° | 109.5° |
| C21 | C22 | H11 | 109.8° | 109.5° |
| C22 | C23 | O24 | 119.7° | 120.0° |
| C22 | C23 | O25 | 119.3° | 120.0° |
| C23 | C22 | H10 | 109.8° | 109.5° |
| C23 | C22 | H11 | 109.8° | 109.5° |
| O24 | C23 | O25 | 121.0° | 120.0° |
| C23 | O25 | H22 | 109.5° | 117.0° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.4° |
| H12 | C29 | H13 | 109.5° | 109.4° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.4° |
| H18 | N11 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 179.9° | 179.7° |
| N11 | C2 | N3 | C4 | 179.9° | 179.8° |
| N11 | C2 | N1 | C9 | 179.8° | 180.0° |
| C2 | N11 | H18 | H19 | 180.0° | 180.0° |
| N11 | C2 | N3 | H21 | 0.1° | 0.3° |
| C2 | N3 | C4 | H21 | 180.0° | 180.0° |
| C2 | N3 | C4 | O10 | 179.7° | 179.8° |
| C2 | N3 | C4 | C8 | 0.3° | 0.5° |
| N3 | C2 | N1 | C9 | 0.1° | 0.3° |
| N3 | C2 | N11 | H18 | 179.8° | 179.7° |
| N3 | C2 | N11 | H19 | 0.1° | 0.3° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| N3 | C4 | O10 | C8 | 180.0° | 179.3° |
| N3 | C4 | C8 | C9 | 0.2° | 0.7° |
| N3 | C4 | C8 | N7 | 179.7° | 180.0° |
| C2 | N1 | C9 | C8 | 0.2° | 0.0° |
| C2 | N1 | C9 | C5 | 180.0° | 180.0° |
| N1 | C2 | N11 | H18 | 0.0° | 0.0° |
| N1 | C2 | N11 | H19 | 180.0° | 180.0° |
| N1 | C2 | N3 | H21 | 179.8° | 180.0° |
| O10 | C4 | C8 | C9 | 179.9° | 180.0° |
| O10 | C4 | C8 | N7 | 0.4° | 0.7° |
| O10 | C4 | N3 | H21 | 0.3° | 0.2° |
| C4 | C8 | C9 | N1 | 0.1° | 0.5° |
| C4 | C8 | C9 | N7 | 179.6° | 179.5° |
| C4 | C8 | C9 | C5 | 179.9° | 179.5° |
| C4 | C8 | N7 | C29 | 0.1° | 0.0° |
| C4 | C8 | N7 | C6 | 179.9° | 179.4° |
| C8 | C4 | N3 | H21 | 179.7° | 179.5° |
| N1 | C9 | C8 | C5 | 179.9° | 180.0° |
| N1 | C9 | C8 | N7 | 179.6° | 180.0° |
| N1 | C9 | C5 | C6 | 179.7° | 179.9° |
| N1 | C9 | C5 | H1 | 0.3° | 0.0° |
| C9 | C8 | N7 | C29 | 179.7° | 179.4° |
| C9 | C8 | N7 | C6 | 0.3° | 0.1° |
| C8 | C9 | C5 | C6 | 0.2° | 0.0° |
| C8 | C9 | C5 | H1 | 179.8° | 180.0° |
| N7 | C8 | C9 | C5 | 0.3° | 0.0° |
| C8 | N7 | C29 | C6 | 180.0° | 179.3° |
| C8 | N7 | C6 | C5 | 0.2° | 0.1° |
| C8 | N7 | C29 | C30 | 82.1° | 85.0° |
| C8 | N7 | C6 | H2 | 179.8° | 179.9° |
| C8 | N7 | C29 | H12 | 38.0° | 35.0° |
| C8 | N7 | C29 | H13 | 157.7° | 155.0° |
| C9 | C5 | C6 | N7 | 0.0° | 0.1° |
| C9 | C5 | C6 | H1 | 180.0° | 180.0° |
| C9 | C5 | C6 | H2 | 180.0° | 179.9° |
| C29 | N7 | C6 | C5 | 179.8° | 179.4° |
| N7 | C29 | C30 | H12 | 120.2° | 120.1° |
| N7 | C29 | C30 | H13 | 120.2° | 120.0° |
| N7 | C29 | C30 | C31 | 93.6° | 180.0° |
| C29 | N7 | C6 | H2 | 0.2° | 0.5° |
| N7 | C29 | H12 | H13 | 119.5° | 120.0° |
| N7 | C29 | C30 | H14 | 27.4° | 60.0° |
| N7 | C29 | C30 | H15 | 145.5° | 60.0° |
| N7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | N7 | C29 | C30 | 97.8° | 94.3° |
| N7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | N7 | C29 | H12 | 142.0° | 145.7° |
| C6 | N7 | C29 | H13 | 22.3° | 25.7° |
| C29 | C30 | C31 | H14 | 121.0° | 120.0° |
| C29 | C30 | C31 | H15 | 120.9° | 119.9° |
| C29 | C30 | C31 | C32 | 102.4° | 180.0° |
| C30 | C29 | H12 | H13 | 119.5° | 119.9° |
| C29 | C30 | H14 | H15 | 117.0° | 119.9° |
| C29 | C30 | C31 | H16 | 136.9° | 60.0° |
| C29 | C30 | C31 | H17 | 18.3° | 60.0° |
| C30 | C31 | C32 | H16 | 120.7° | 120.0° |
| C30 | C31 | C32 | H17 | 120.7° | 120.0° |
| C30 | C31 | C32 | C15 | 88.4° | 90.0° |
| C30 | C31 | C32 | C16 | 92.9° | 89.6° |
| C31 | C30 | C29 | H12 | 146.2° | 60.0° |
| C31 | C30 | C29 | H13 | 26.6° | 60.0° |
| C31 | C30 | H14 | H15 | 117.0° | 120.1° |
| C30 | C31 | H16 | H17 | 117.8° | 120.0° |
| C31 | C32 | C15 | C16 | 178.8° | 179.6° |
| C31 | C32 | C15 | C13 | 178.9° | 180.0° |
| C31 | C32 | C16 | C14 | 179.5° | 179.8° |
| C31 | C32 | C15 | H5 | 1.1° | 0.4° |
| C31 | C32 | C16 | H6 | 0.5° | 0.4° |
| C32 | C31 | C30 | H14 | 18.6° | 60.0° |
| C32 | C31 | C30 | H15 | 136.6° | 60.1° |
| C32 | C31 | H16 | H17 | 117.8° | 120.0° |
| C32 | C15 | C13 | H5 | 180.0° | 179.6° |
| C32 | C15 | C13 | C12 | 0.2° | 0.0° |
| C15 | C32 | C16 | C14 | 0.7° | 0.6° |
| C32 | C15 | C13 | H4 | 179.7° | 179.9° |
| C15 | C32 | C16 | H6 | 179.3° | 180.0° |
| C15 | C32 | C31 | H16 | 150.9° | 30.1° |
| C15 | C32 | C31 | H17 | 32.3° | 150.0° |
| C13 | C15 | C32 | C16 | 0.1° | 0.4° |
| C15 | C13 | C12 | H4 | 180.0° | 180.0° |
| C15 | C13 | C12 | C14 | 0.1° | 0.0° |
| C15 | C13 | C12 | C17 | 178.1° | 179.7° |
| C32 | C16 | C14 | H6 | 180.0° | 179.4° |
| C32 | C16 | C14 | C12 | 1.0° | 0.6° |
| C32 | C16 | C14 | H3 | 179.0° | 179.4° |
| C16 | C32 | C15 | H5 | 179.9° | 180.0° |
| C16 | C32 | C31 | H16 | 27.8° | 150.3° |
| C16 | C32 | C31 | H17 | 146.4° | 30.3° |
| C13 | C12 | C14 | C16 | 0.7° | 0.3° |
| C13 | C12 | C14 | C17 | 178.1° | 179.7° |
| C13 | C12 | C17 | N19 | 29.3° | 0.3° |
| C13 | C12 | C17 | O18 | 153.6° | 179.7° |
| C13 | C12 | C14 | H3 | 179.3° | 179.7° |
| C12 | C13 | C15 | H5 | 179.8° | 179.7° |
| C16 | C14 | C12 | H3 | 180.0° | 180.0° |
| C16 | C14 | C12 | C17 | 178.8° | 180.0° |
| O27 | C26 | C20 | N19 | 8.2° | 0.0° |
| O27 | C26 | O28 | C20 | 179.4° | 180.0° |
| O27 | C26 | C20 | C21 | 115.7° | 120.0° |
| O27 | C26 | C20 | H7 | 128.1° | 120.0° |
| O27 | C26 | O28 | H23 | 0.0° | 0.0° |
| C14 | C12 | C17 | N19 | 148.8° | 180.0° |
| C14 | C12 | C17 | O18 | 28.4° | 0.0° |
| C14 | C12 | C13 | H4 | 180.0° | 180.0° |
| C12 | C14 | C16 | H6 | 179.0° | 180.0° |
| C12 | C17 | N19 | O18 | 177.1° | 180.0° |
| C12 | C17 | N19 | C20 | 178.6° | 180.0° |
| C17 | C12 | C14 | H3 | 1.3° | 0.0° |
| C17 | C12 | C13 | H4 | 1.9° | 0.3° |
| C12 | C17 | N19 | H20 | 1.4° | 0.0° |
| C17 | N19 | C20 | H20 | 180.0° | 180.0° |
| C17 | N19 | C20 | C26 | 168.7° | 85.0° |
| C17 | N19 | C20 | C21 | 66.7° | 155.0° |
| C17 | N19 | C20 | H7 | 49.3° | 35.1° |
| N19 | C20 | C26 | O28 | 171.1° | 180.0° |
| N19 | C20 | C26 | C21 | 123.9° | 120.0° |
| N19 | C20 | C26 | H7 | 119.9° | 120.0° |
| C20 | N19 | C17 | O18 | 1.5° | 0.0° |
| N19 | C20 | C21 | H7 | 116.4° | 119.9° |
| N19 | C20 | C21 | C22 | 108.6° | 65.0° |
| N19 | C20 | C21 | H8 | 130.9° | 55.0° |
| N19 | C20 | C21 | H9 | 11.8° | 175.0° |
| O28 | C26 | C20 | C21 | 65.0° | 60.0° |
| O28 | C26 | C20 | H7 | 51.2° | 60.0° |
| C26 | C20 | C21 | H7 | 116.1° | 120.1° |
| C26 | C20 | C21 | C22 | 18.9° | 175.0° |
| C26 | C20 | C21 | H8 | 101.6° | 65.0° |
| C26 | C20 | C21 | H9 | 139.3° | 55.0° |
| C26 | C20 | N19 | H20 | 11.3° | 95.0° |
| C20 | C26 | O28 | H23 | 179.3° | 180.0° |
| O18 | C17 | N19 | H20 | 178.5° | 180.0° |
| C20 | C21 | C22 | H8 | 120.4° | 120.0° |
| C20 | C21 | C22 | H9 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 165.9° | 180.0° |
| C20 | C21 | H8 | H9 | 118.6° | 120.1° |
| C20 | C21 | C22 | H10 | 74.4° | 59.9° |
| C20 | C21 | C22 | H11 | 46.1° | 60.0° |
| C21 | C20 | N19 | H20 | 113.3° | 25.0° |
| C21 | C22 | C23 | H10 | 119.8° | 120.0° |
| C21 | C22 | C23 | H11 | 119.8° | 120.0° |
| C21 | C22 | C23 | O24 | 162.9° | 0.0° |
| C21 | C22 | C23 | O25 | 16.7° | 180.0° |
| C22 | C21 | C20 | H7 | 135.0° | 55.0° |
| C22 | C21 | H8 | H9 | 118.7° | 120.0° |
| C21 | C22 | H10 | H11 | 120.6° | 120.0° |
| C22 | C23 | O24 | O25 | 179.6° | 179.9° |
| C23 | C22 | C21 | H8 | 45.4° | 60.0° |
| C23 | C22 | C21 | H9 | 73.7° | 60.0° |
| C23 | C22 | H10 | H11 | 120.6° | 120.0° |
| C22 | C23 | O25 | H22 | 179.6° | 180.0° |
| O24 | C23 | C22 | H10 | 77.3° | 120.1° |
| O24 | C23 | C22 | H11 | 43.1° | 120.0° |
| O24 | C23 | O25 | H22 | 0.0° | 0.1° |
| O25 | C23 | C22 | H10 | 103.1° | 60.0° |
| O25 | C23 | C22 | H11 | 136.5° | 59.9° |
| H1 | C5 | C6 | H2 | 0.0° | 0.1° |
| H3 | C14 | C16 | H6 | 1.0° | 0.0° |
| H4 | C13 | C15 | H5 | 0.3° | 0.3° |
| H7 | C20 | C21 | H8 | 14.5° | 174.9° |
| H7 | C20 | C21 | H9 | 104.6° | 65.0° |
| H7 | C20 | N19 | H20 | 130.8° | 145.0° |
| H8 | C21 | C22 | H10 | 165.2° | 60.0° |
| H8 | C21 | C22 | H11 | 74.4° | 180.0° |
| H9 | C21 | C22 | H10 | 46.1° | 180.0° |
| H9 | C21 | C22 | H11 | 166.5° | 60.0° |
| H12 | C29 | C30 | H14 | 92.8° | 60.1° |
| H12 | C29 | C30 | H15 | 25.3° | 180.0° |
| H13 | C29 | C30 | H14 | 147.6° | 180.0° |
| H13 | C29 | C30 | H15 | 94.3° | 60.0° |
| H14 | C30 | C31 | H16 | 102.1° | 180.0° |
| H14 | C30 | C31 | H17 | 139.2° | 60.0° |
| H15 | C30 | C31 | H16 | 15.9° | 59.9° |
| H15 | C30 | C31 | H17 | 102.7° | 179.9° |
