5U3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| N23 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.46Å | 1.46Å | |
| N21 | C20 | sing | 1.35Å | 1.35Å | Aromatic |
| N25 | C24 | sing | 1.40Å | 1.38Å | |
| C24 | C26 | sing | 1.46Å | 1.45Å | Aromatic |
| N13 | N15 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| N15 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | O19 | sing | 1.43Å | 1.43Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C20 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C9 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C26 | C27 | sing | 1.41Å | 1.41Å | |
| C9 | C8 | doub | 1.36Å | 1.37Å | |
| C27 | O28 | doub | 1.22Å | 1.22Å | |
| C27 | N7 | sing | 1.35Å | 1.36Å | |
| C8 | N7 | sing | 1.36Å | 1.37Å | |
| C6 | C4 | sing | 1.53Å | 1.54Å | |
| N7 | C4 | sing | 1.46Å | 1.48Å | |
| C4 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| O19 | H23 | sing | 0.97Å | 0.95Å | |
| N21 | H24 | sing | 0.97Å | 1.00Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| N25 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C12 | 112.3° | 109.5° |
| C17 | C16 | O19 | 108.2° | 109.5° |
| C17 | C16 | C18 | 110.0° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| N21 | N23 | C24 | 109.5° | 109.7° |
| N23 | N21 | C20 | 109.1° | 109.3° |
| N23 | N21 | H24 | 125.5° | 125.3° |
| N23 | C24 | N25 | 125.9° | 126.3° |
| N23 | C24 | C26 | 107.8° | 107.4° |
| C14 | N13 | N15 | 124.5° | 125.9° |
| C14 | N13 | C12 | 127.9° | 125.9° |
| N13 | C14 | H17 | 109.5° | 109.5° |
| N13 | C14 | H18 | 109.5° | 109.4° |
| N13 | C14 | H19 | 109.5° | 109.5° |
| N21 | C20 | C26 | 107.7° | 107.3° |
| N21 | C20 | C9 | 134.0° | 134.5° |
| C20 | N21 | H24 | 125.4° | 125.4° |
| N25 | C24 | C26 | 126.2° | 126.3° |
| C24 | N25 | H25 | 109.5° | 120.0° |
| C24 | N25 | H26 | 109.5° | 120.0° |
| C24 | C26 | C20 | 105.9° | 106.3° |
| C24 | C26 | C27 | 134.6° | 134.6° |
| N15 | N13 | C12 | 107.6° | 108.1° |
| N13 | N15 | C10 | 108.3° | 108.1° |
| N13 | C12 | C16 | 128.5° | 126.0° |
| N13 | C12 | C11 | 108.2° | 108.0° |
| N15 | C10 | C11 | 108.4° | 107.9° |
| N15 | C10 | C9 | 125.2° | 126.0° |
| C12 | C16 | O19 | 107.4° | 109.5° |
| C12 | C16 | C18 | 108.8° | 109.4° |
| C16 | C12 | C11 | 123.3° | 126.0° |
| O19 | C16 | C18 | 110.1° | 109.5° |
| C16 | O19 | H23 | 109.5° | 114.0° |
| C16 | C18 | H20 | 109.5° | 109.5° |
| C16 | C18 | H21 | 109.4° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C12 | C11 | C10 | 107.6° | 107.8° |
| C12 | C11 | H16 | 126.2° | 126.1° |
| C26 | C20 | C9 | 118.3° | 118.3° |
| C20 | C26 | C27 | 119.4° | 119.1° |
| C20 | C9 | C10 | 118.3° | 120.6° |
| C20 | C9 | C8 | 118.9° | 118.9° |
| C11 | C10 | C9 | 126.5° | 126.0° |
| C10 | C11 | H16 | 126.3° | 126.1° |
| C10 | C9 | C8 | 122.8° | 120.6° |
| C26 | C27 | O28 | 117.4° | 119.9° |
| C26 | C27 | N7 | 120.9° | 120.4° |
| C9 | C8 | N7 | 121.8° | 121.3° |
| C9 | C8 | H5 | 119.1° | 119.4° |
| O28 | C27 | N7 | 121.7° | 119.8° |
| C27 | N7 | C8 | 120.6° | 122.1° |
| C27 | N7 | C4 | 120.3° | 119.0° |
| C8 | N7 | C4 | 119.1° | 118.9° |
| N7 | C8 | H5 | 119.1° | 119.4° |
| C6 | C4 | N7 | 109.9° | 109.5° |
| C6 | C4 | C2 | 110.8° | 109.5° |
| C6 | C4 | H1 | 108.2° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H3 | 109.5° | 109.4° |
| C4 | C6 | H4 | 109.5° | 109.4° |
| N7 | C4 | C2 | 111.0° | 109.4° |
| N7 | C4 | H1 | 108.8° | 109.5° |
| C4 | C2 | C3 | 112.5° | 109.5° |
| C4 | C2 | C1 | 112.3° | 109.5° |
| C2 | C4 | H1 | 108.0° | 109.5° |
| C4 | C2 | H12 | 108.1° | 109.5° |
| C3 | C2 | C1 | 107.2° | 109.4° |
| C3 | C2 | H12 | 108.4° | 109.4° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 108.3° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H25 | N25 | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C12 | N13 | 58.2° | 52.9° |
| C17 | C16 | C12 | O19 | 118.8° | 120.0° |
| C17 | C16 | C12 | C18 | 122.0° | 120.0° |
| C17 | C16 | O19 | C18 | 120.2° | 120.0° |
| C17 | C16 | C12 | C11 | 122.7° | 127.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H8 | 120.0° | 120.0° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | C16 | C18 | H20 | 180.0° | 55.1° |
| C17 | C16 | C18 | H21 | 60.0° | 175.1° |
| C17 | C16 | C18 | H22 | 60.0° | 64.9° |
| C17 | C16 | O19 | H23 | 180.0° | 174.7° |
| N23 | N21 | C20 | H24 | 180.0° | 179.9° |
| N21 | N23 | C24 | N25 | 179.9° | 180.0° |
| N21 | N23 | C24 | C26 | 0.0° | 1.4° |
| N23 | N21 | C20 | C26 | 0.0° | 0.0° |
| N23 | N21 | C20 | C9 | 178.9° | 179.1° |
| C24 | N23 | N21 | C20 | 0.0° | 0.9° |
| N23 | C24 | N25 | C26 | 179.9° | 178.3° |
| N23 | C24 | C26 | C20 | 0.0° | 1.3° |
| N23 | C24 | C26 | C27 | 180.0° | 179.6° |
| C24 | N23 | N21 | H24 | 180.0° | 179.0° |
| N23 | C24 | N25 | H25 | 0.0° | 178.3° |
| N23 | C24 | N25 | H26 | 120.0° | 1.7° |
| C14 | N13 | N15 | C12 | 179.7° | 179.6° |
| C14 | N13 | N15 | C10 | 179.6° | 180.0° |
| C14 | N13 | C12 | C16 | 0.7° | 0.2° |
| C14 | N13 | C12 | C11 | 179.9° | 179.9° |
| N13 | C14 | H17 | H18 | 120.0° | 119.9° |
| N13 | C14 | H17 | H19 | 120.0° | 120.0° |
| N13 | C14 | H18 | H19 | 120.0° | 120.0° |
| N21 | C20 | C26 | C24 | 0.0° | 0.8° |
| N21 | C20 | C26 | C9 | 179.1° | 179.3° |
| N21 | C20 | C9 | C10 | 0.9° | 0.4° |
| N21 | C20 | C26 | C27 | 180.0° | 180.0° |
| N21 | C20 | C9 | C8 | 179.9° | 179.5° |
| N25 | C24 | C26 | C20 | 179.9° | 179.9° |
| N25 | C24 | C26 | C27 | 0.1° | 1.0° |
| C24 | N25 | H25 | H26 | 120.0° | 180.0° |
| C24 | C26 | C20 | C27 | 180.0° | 179.2° |
| C24 | C26 | C20 | C9 | 179.1° | 180.0° |
| C24 | C26 | C27 | O28 | 0.1° | 1.0° |
| C24 | C26 | C27 | N7 | 179.7° | 179.5° |
| C26 | C24 | N25 | H25 | 179.8° | 0.0° |
| C26 | C24 | N25 | H26 | 60.1° | 180.0° |
| N15 | N13 | C12 | C16 | 179.6° | 179.8° |
| N15 | N13 | C12 | C11 | 0.4° | 0.3° |
| N13 | N15 | C10 | C11 | 0.7° | 0.4° |
| N13 | N15 | C10 | C9 | 179.7° | 179.8° |
| N15 | N13 | C14 | H17 | 0.0° | 95.3° |
| N15 | N13 | C14 | H18 | 120.0° | 144.8° |
| N15 | N13 | C14 | H19 | 120.0° | 24.8° |
| C12 | N13 | N15 | C10 | 0.6° | 0.4° |
| N13 | C12 | C16 | C11 | 179.1° | 179.9° |
| N13 | C12 | C16 | O19 | 177.0° | 172.9° |
| N13 | C12 | C16 | C18 | 63.8° | 67.1° |
| N13 | C12 | C11 | C10 | 0.1° | 0.0° |
| N13 | C12 | C11 | H16 | 179.9° | 180.0° |
| C12 | N13 | C14 | H17 | 179.7° | 85.2° |
| C12 | N13 | C14 | H18 | 60.3° | 34.8° |
| C12 | N13 | C14 | H19 | 59.6° | 154.7° |
| N15 | C10 | C11 | C12 | 0.5° | 0.2° |
| N15 | C10 | C9 | C20 | 11.1° | 0.2° |
| N15 | C10 | C11 | C9 | 179.0° | 179.8° |
| N15 | C10 | C9 | C8 | 169.7° | 179.7° |
| N15 | C10 | C11 | H16 | 179.5° | 179.8° |
| C12 | C16 | O19 | C18 | 118.3° | 120.0° |
| C16 | C12 | C11 | C10 | 179.2° | 180.0° |
| C12 | C16 | C17 | H6 | 180.0° | 60.0° |
| C12 | C16 | C17 | H7 | 60.0° | 180.0° |
| C12 | C16 | C17 | H8 | 60.0° | 60.0° |
| C16 | C12 | C11 | H16 | 0.8° | 0.0° |
| C12 | C16 | C18 | H20 | 56.6° | 175.1° |
| C12 | C16 | C18 | H21 | 176.6° | 64.9° |
| C12 | C16 | C18 | H22 | 63.4° | 55.1° |
| C12 | C16 | O19 | H23 | 58.6° | 65.3° |
| O19 | C16 | C12 | C11 | 3.9° | 7.0° |
| O19 | C16 | C17 | H6 | 61.6° | 60.0° |
| O19 | C16 | C17 | H7 | 58.4° | 60.0° |
| O19 | C16 | C17 | H8 | 178.4° | 180.0° |
| O19 | C16 | C18 | H20 | 60.9° | 64.9° |
| O19 | C16 | C18 | H21 | 59.1° | 55.1° |
| O19 | C16 | C18 | H22 | 179.1° | 175.1° |
| C18 | C16 | C12 | C11 | 115.3° | 113.0° |
| C18 | C16 | C17 | H6 | 58.7° | 180.0° |
| C18 | C16 | C17 | H7 | 178.7° | 60.0° |
| C18 | C16 | C17 | H8 | 61.3° | 60.0° |
| C16 | C18 | H20 | H21 | 120.0° | 120.0° |
| C16 | C18 | H20 | H22 | 120.0° | 120.0° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C16 | O19 | H23 | 59.8° | 54.7° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.5° | 180.0° |
| C26 | C20 | C9 | C10 | 177.9° | 179.5° |
| C26 | C20 | C9 | C8 | 1.3° | 0.5° |
| C20 | C26 | C27 | O28 | 180.0° | 180.0° |
| C20 | C26 | C27 | N7 | 0.3° | 0.5° |
| C26 | C20 | N21 | H24 | 180.0° | 179.9° |
| C20 | C9 | C10 | C11 | 167.8° | 180.0° |
| C20 | C9 | C10 | C8 | 179.2° | 180.0° |
| C9 | C20 | C26 | C27 | 0.9° | 0.7° |
| C20 | C9 | C8 | N7 | 0.5° | 0.0° |
| C20 | C9 | C8 | H5 | 179.5° | 179.8° |
| C9 | C20 | N21 | H24 | 1.1° | 1.0° |
| C11 | C10 | C9 | C8 | 11.4° | 0.0° |
| C10 | C9 | C8 | N7 | 178.7° | 179.9° |
| C10 | C9 | C8 | H5 | 1.3° | 0.3° |
| C9 | C10 | C11 | H16 | 0.5° | 0.0° |
| C26 | C27 | O28 | N7 | 179.7° | 179.5° |
| C26 | C27 | N7 | C8 | 1.1° | 0.0° |
| C26 | C27 | N7 | C4 | 179.7° | 180.0° |
| C9 | C8 | N7 | C27 | 0.7° | 0.2° |
| C9 | C8 | N7 | H5 | 180.0° | 179.8° |
| C9 | C8 | N7 | C4 | 179.9° | 179.7° |
| O28 | C27 | N7 | C8 | 179.2° | 179.5° |
| O28 | C27 | N7 | C4 | 0.1° | 0.6° |
| C27 | N7 | C8 | C4 | 179.1° | 179.9° |
| C27 | N7 | C4 | C6 | 133.0° | 59.9° |
| C27 | N7 | C4 | C2 | 104.0° | 60.0° |
| C27 | N7 | C4 | H1 | 14.7° | 180.0° |
| C27 | N7 | C8 | H5 | 179.3° | 180.0° |
| C8 | N7 | C4 | C6 | 46.1° | 120.0° |
| C8 | N7 | C4 | C2 | 76.9° | 120.1° |
| C8 | N7 | C4 | H1 | 164.4° | 0.1° |
| C6 | C4 | N7 | C2 | 123.0° | 120.0° |
| C6 | C4 | N7 | H1 | 118.3° | 120.0° |
| C6 | C4 | C2 | H1 | 118.3° | 120.0° |
| C6 | C4 | C2 | C3 | 53.9° | 60.0° |
| C6 | C4 | C2 | C1 | 174.9° | 180.0° |
| C4 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H4 | 120.0° | 119.9° |
| C6 | C4 | C2 | H12 | 65.7° | 60.0° |
| N7 | C4 | C2 | H1 | 119.2° | 120.0° |
| N7 | C4 | C2 | C3 | 176.4° | 180.0° |
| N7 | C4 | C2 | C1 | 62.6° | 60.0° |
| N7 | C4 | C6 | H2 | 180.0° | 60.0° |
| N7 | C4 | C6 | H3 | 60.0° | 180.0° |
| N7 | C4 | C6 | H4 | 60.0° | 60.1° |
| C4 | N7 | C8 | H5 | 0.1° | 0.1° |
| N7 | C4 | C2 | H12 | 56.8° | 60.0° |
| C4 | C2 | C3 | C1 | 123.9° | 120.0° |
| C4 | C2 | C3 | H12 | 119.4° | 120.0° |
| C4 | C2 | C1 | H12 | 119.3° | 120.0° |
| C2 | C4 | C6 | H2 | 56.9° | 60.0° |
| C2 | C4 | C6 | H3 | 176.9° | 60.1° |
| C2 | C4 | C6 | H4 | 63.1° | 180.0° |
| C4 | C2 | C1 | H9 | 180.0° | 180.0° |
| C4 | C2 | C1 | H10 | 60.0° | 60.0° |
| C4 | C2 | C1 | H11 | 60.0° | 60.0° |
| C4 | C2 | C3 | H13 | 180.0° | 60.0° |
| C4 | C2 | C3 | H14 | 60.0° | 180.0° |
| C4 | C2 | C3 | H15 | 60.0° | 60.0° |
| C3 | C2 | C1 | H12 | 116.7° | 119.9° |
| C3 | C2 | C4 | H1 | 64.4° | 60.0° |
| C3 | C2 | C1 | H9 | 56.0° | 60.0° |
| C3 | C2 | C1 | H10 | 176.0° | 180.0° |
| C3 | C2 | C1 | H11 | 64.0° | 60.1° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H15 | 120.0° | 119.9° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 56.6° | 60.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 56.2° | 180.0° |
| C1 | C2 | C3 | H14 | 63.8° | 60.0° |
| C1 | C2 | C3 | H15 | 176.1° | 60.0° |
| H1 | C4 | C6 | H2 | 61.3° | 180.0° |
| H1 | C4 | C6 | H3 | 58.7° | 60.0° |
| H1 | C4 | C6 | H4 | 178.7° | 59.9° |
| H1 | C4 | C2 | H12 | 176.0° | 180.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.1° |
| H6 | C17 | H7 | H8 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 119.9° | 120.0° |
| H9 | C1 | C2 | H12 | 60.7° | 59.9° |
| H10 | C1 | C2 | H12 | 59.3° | 60.0° |
| H11 | C1 | C2 | H12 | 179.3° | 180.0° |
| H12 | C2 | C3 | H13 | 60.5° | 60.1° |
| H12 | C2 | C3 | H14 | 179.5° | 60.0° |
| H12 | C2 | C3 | H15 | 59.4° | 180.0° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
