4UF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N22 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C30 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.35Å | |
| C20 | N16 | sing | 1.46Å | 1.46Å | |
| N17 | N16 | sing | 1.28Å | 1.27Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| N16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.47Å | |
| C21 | O23 | doub | 1.22Å | 1.21Å | |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C31 | sing | 1.48Å | 1.48Å | |
| O33 | C31 | doub | 1.21Å | 1.34Å | |
| C15 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C2 | sing | 1.48Å | 1.47Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| C31 | O32 | sing | 1.35Å | 1.22Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| C10 | O11 | sing | 1.35Å | 1.34Å | |
| O11 | C13 | sing | 1.45Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| O32 | H14 | sing | 0.97Å | 0.95Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| N22 | H21 | sing | 0.97Å | 1.00Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C24 | C25 | 108.6° | 109.4° |
| C24 | N22 | C21 | 120.8° | 120.0° |
| N22 | C24 | H19 | 109.7° | 109.5° |
| N22 | C24 | H20 | 109.7° | 109.4° |
| C24 | N22 | H21 | 119.6° | 120.0° |
| C24 | C25 | C30 | 121.2° | 119.9° |
| C24 | C25 | C26 | 118.8° | 119.8° |
| C25 | C24 | H19 | 109.7° | 109.5° |
| C25 | C24 | H20 | 109.7° | 109.5° |
| C25 | C30 | C29 | 120.0° | 120.1° |
| C30 | C25 | C26 | 119.9° | 120.3° |
| C25 | C30 | H18 | 120.0° | 119.9° |
| C30 | C29 | C28 | 120.2° | 119.9° |
| C30 | C29 | H17 | 119.9° | 120.0° |
| C29 | C30 | H18 | 120.0° | 120.0° |
| N22 | C21 | C18 | 118.3° | 120.0° |
| N22 | C21 | O23 | 121.5° | 120.0° |
| C21 | N22 | H21 | 119.7° | 120.0° |
| C20 | N16 | N17 | 124.6° | 125.0° |
| C20 | N16 | C15 | 125.3° | 125.0° |
| N16 | C20 | H11 | 109.5° | 109.5° |
| N16 | C20 | H12 | 109.5° | 109.5° |
| N16 | C20 | H13 | 109.5° | 109.5° |
| N16 | N17 | C18 | 109.9° | 110.4° |
| N17 | N16 | C15 | 110.1° | 110.0° |
| N17 | C18 | C21 | 126.0° | 126.3° |
| N17 | C18 | C19 | 108.2° | 107.3° |
| C25 | C26 | C27 | 120.8° | 120.1° |
| C25 | C26 | H16 | 119.6° | 119.9° |
| C29 | C28 | C27 | 119.5° | 119.7° |
| C29 | C28 | C31 | 120.4° | 120.1° |
| C28 | C29 | H17 | 119.9° | 120.1° |
| N16 | C15 | C19 | 107.2° | 106.8° |
| N16 | C15 | C2 | 126.2° | 126.6° |
| C18 | C21 | O23 | 120.1° | 120.0° |
| C21 | C18 | C19 | 125.8° | 126.3° |
| C18 | C19 | C15 | 104.7° | 105.4° |
| C18 | C19 | H10 | 127.7° | 127.3° |
| C26 | C27 | C28 | 119.6° | 119.9° |
| C26 | C27 | H15 | 120.2° | 120.1° |
| C27 | C26 | H16 | 119.6° | 120.0° |
| C27 | C28 | C31 | 120.2° | 120.2° |
| C28 | C27 | H15 | 120.2° | 120.1° |
| C28 | C31 | O33 | 119.5° | 120.0° |
| C28 | C31 | O32 | 121.0° | 120.0° |
| O33 | C31 | O32 | 119.5° | 120.0° |
| C19 | C15 | C2 | 126.5° | 126.6° |
| C15 | C19 | H10 | 127.6° | 127.3° |
| C15 | C2 | C3 | 121.0° | 119.9° |
| C15 | C2 | C1 | 118.6° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.7° |
| C3 | C2 | C1 | 120.3° | 120.2° |
| C2 | C3 | H2 | 119.8° | 119.7° |
| C3 | C4 | C6 | 120.2° | 120.3° |
| C4 | C3 | H2 | 119.8° | 119.7° |
| C3 | C4 | H3 | 119.9° | 119.9° |
| C31 | O32 | H14 | 109.5° | 117.0° |
| C2 | C1 | C5 | 119.7° | 119.5° |
| C2 | C1 | H1 | 120.2° | 120.2° |
| C4 | C6 | C5 | 120.2° | 119.8° |
| C4 | C6 | N7 | 132.4° | 133.0° |
| C6 | C4 | H3 | 119.9° | 119.9° |
| C1 | C5 | C6 | 119.2° | 119.7° |
| C1 | C5 | C9 | 133.6° | 133.3° |
| C5 | C1 | H1 | 120.2° | 120.3° |
| C5 | C6 | N7 | 107.5° | 107.3° |
| C6 | C5 | C9 | 107.2° | 107.0° |
| C6 | N7 | C8 | 108.9° | 108.9° |
| C6 | N7 | H22 | 125.6° | 125.6° |
| C5 | C9 | C8 | 106.7° | 107.7° |
| C5 | C9 | H4 | 126.6° | 126.1° |
| N7 | C8 | C9 | 109.7° | 109.2° |
| N7 | C8 | C10 | 124.2° | 125.4° |
| C8 | N7 | H22 | 125.5° | 125.6° |
| C9 | C8 | C10 | 126.0° | 125.4° |
| C8 | C9 | H4 | 126.6° | 126.2° |
| C8 | C10 | O12 | 120.5° | 120.0° |
| C8 | C10 | O11 | 120.3° | 120.0° |
| O12 | C10 | O11 | 119.1° | 120.0° |
| C10 | O11 | C13 | 112.8° | 117.0° |
| O11 | C13 | C14 | 108.7° | 109.5° |
| O11 | C13 | H5 | 109.7° | 109.5° |
| O11 | C13 | H6 | 109.7° | 109.4° |
| C14 | C13 | H5 | 109.7° | 109.5° |
| C14 | C13 | H6 | 109.7° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H9 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H13 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C24 | C25 | H19 | 119.8° | 120.0° |
| N22 | C24 | C25 | H20 | 119.9° | 119.9° |
| N22 | C24 | C25 | C30 | 112.1° | 90.0° |
| C24 | N22 | C21 | H21 | 180.0° | 179.9° |
| N22 | C24 | C25 | C26 | 68.1° | 90.8° |
| C24 | N22 | C21 | C18 | 178.8° | 179.9° |
| C24 | N22 | C21 | O23 | 2.0° | 0.0° |
| N22 | C24 | H19 | H20 | 120.4° | 119.9° |
| C24 | C25 | C30 | C26 | 179.9° | 179.1° |
| C24 | C25 | C30 | C29 | 179.9° | 180.0° |
| C25 | C24 | N22 | C21 | 96.0° | 180.0° |
| C24 | C25 | C26 | C27 | 179.8° | 179.8° |
| C24 | C25 | C26 | H16 | 0.2° | 0.3° |
| C24 | C25 | C30 | H18 | 0.0° | 0.8° |
| C25 | C24 | H19 | H20 | 120.4° | 120.1° |
| C25 | C24 | N22 | H21 | 84.1° | 0.1° |
| C25 | C30 | C29 | H18 | 180.0° | 179.2° |
| C25 | C30 | C29 | C28 | 0.2° | 0.5° |
| C30 | C25 | C26 | C27 | 0.1° | 0.6° |
| C30 | C25 | C26 | H16 | 179.9° | 179.5° |
| C25 | C30 | C29 | H17 | 179.8° | 179.4° |
| C30 | C25 | C24 | H19 | 128.1° | 149.9° |
| C30 | C25 | C24 | H20 | 7.8° | 29.9° |
| C29 | C30 | C25 | C26 | 0.1° | 0.8° |
| C30 | C29 | C28 | H17 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 0.1° | 0.1° |
| C30 | C29 | C28 | C31 | 179.7° | 179.7° |
| N22 | C21 | C18 | N17 | 22.4° | 0.5° |
| N22 | C21 | C18 | O23 | 176.8° | 180.0° |
| N22 | C21 | C18 | C19 | 155.1° | 180.0° |
| C21 | N22 | C24 | H19 | 23.9° | 59.9° |
| C21 | N22 | C24 | H20 | 144.2° | 60.0° |
| C20 | N16 | N17 | C15 | 179.5° | 180.0° |
| C20 | N16 | N17 | C18 | 179.8° | 179.7° |
| C20 | N16 | C15 | C19 | 179.7° | 179.9° |
| C20 | N16 | C15 | C2 | 1.9° | 0.3° |
| N16 | C20 | H11 | H12 | 120.0° | 120.1° |
| N16 | C20 | H11 | H13 | 120.0° | 119.9° |
| N16 | C20 | H12 | H13 | 120.0° | 120.0° |
| N16 | N17 | C18 | C21 | 178.2° | 180.0° |
| N16 | N17 | C18 | C19 | 0.3° | 0.4° |
| N17 | N16 | C15 | C19 | 0.8° | 0.0° |
| N17 | N16 | C15 | C2 | 178.6° | 179.7° |
| N17 | N16 | C20 | H11 | 0.0° | 95.7° |
| N17 | N16 | C20 | H12 | 120.0° | 144.2° |
| N17 | N16 | C20 | H13 | 120.0° | 24.2° |
| C18 | N17 | N16 | C15 | 0.3° | 0.3° |
| N17 | C18 | C21 | C19 | 177.5° | 179.6° |
| N17 | C18 | C21 | O23 | 160.8° | 179.5° |
| N17 | C18 | C19 | C15 | 0.8° | 0.4° |
| N17 | C18 | C19 | H10 | 179.2° | 179.6° |
| C25 | C26 | C27 | H16 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H15 | 179.8° | 179.9° |
| C26 | C25 | C30 | H18 | 179.9° | 180.0° |
| C26 | C25 | C24 | H19 | 51.8° | 29.2° |
| C26 | C25 | C24 | H20 | 172.1° | 149.2° |
| C29 | C28 | C27 | C26 | 0.1° | 0.3° |
| C29 | C28 | C27 | C31 | 179.9° | 179.7° |
| C29 | C28 | C31 | O33 | 13.3° | 179.7° |
| C29 | C28 | C31 | O32 | 166.3° | 0.3° |
| C29 | C28 | C27 | H15 | 179.9° | 179.7° |
| C28 | C29 | C30 | H18 | 179.8° | 179.7° |
| N16 | C15 | C19 | C18 | 0.9° | 0.2° |
| N16 | C15 | C19 | C2 | 177.8° | 179.8° |
| N16 | C15 | C2 | C3 | 45.0° | 158.9° |
| N16 | C15 | C2 | C1 | 132.7° | 21.0° |
| N16 | C15 | C19 | H10 | 179.1° | 179.7° |
| C15 | N16 | C20 | H11 | 179.4° | 84.3° |
| C15 | N16 | C20 | H12 | 59.4° | 35.8° |
| C15 | N16 | C20 | H13 | 60.6° | 155.8° |
| C21 | C18 | C19 | C15 | 178.7° | 180.0° |
| C21 | C18 | C19 | H10 | 1.3° | 0.1° |
| C18 | C21 | N22 | H21 | 1.3° | 0.0° |
| O23 | C21 | C18 | C19 | 21.7° | 0.1° |
| O23 | C21 | N22 | H21 | 178.0° | 180.0° |
| C18 | C19 | C15 | H10 | 180.0° | 179.9° |
| C18 | C19 | C15 | C2 | 178.7° | 180.0° |
| C26 | C27 | C28 | H15 | 180.0° | 180.0° |
| C26 | C27 | C28 | C31 | 179.9° | 180.0° |
| C27 | C28 | C31 | O33 | 166.8° | 0.0° |
| C27 | C28 | C31 | O32 | 13.6° | 180.0° |
| C28 | C27 | C26 | H16 | 179.9° | 180.0° |
| C27 | C28 | C29 | H17 | 179.9° | 180.0° |
| C28 | C31 | O33 | O32 | 179.6° | 180.0° |
| C28 | C31 | O32 | H14 | 179.6° | 180.0° |
| C31 | C28 | C27 | H15 | 0.1° | 0.1° |
| C31 | C28 | C29 | H17 | 0.3° | 0.4° |
| O33 | C31 | O32 | H14 | 0.0° | 0.0° |
| C19 | C15 | C2 | C3 | 137.6° | 21.3° |
| C19 | C15 | C2 | C1 | 44.6° | 158.7° |
| C15 | C2 | C3 | C1 | 177.7° | 180.0° |
| C15 | C2 | C3 | C4 | 179.0° | 180.0° |
| C15 | C2 | C1 | C5 | 179.0° | 179.9° |
| C15 | C2 | C1 | H1 | 1.1° | 0.3° |
| C15 | C2 | C3 | H2 | 1.0° | 0.0° |
| C2 | C15 | C19 | H10 | 1.3° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C2 | C3 | C4 | H3 | 179.1° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C6 | H3 | 180.0° | 180.0° |
| C3 | C4 | C6 | C5 | 0.4° | 0.0° |
| C3 | C4 | C6 | N7 | 179.9° | 180.0° |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C5 | C6 | 0.6° | 0.1° |
| C2 | C1 | C5 | C9 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C4 | C6 | C5 | C1 | 0.2° | 0.1° |
| C4 | C6 | C5 | N7 | 179.8° | 180.0° |
| C4 | C6 | C5 | C9 | 179.7° | 179.8° |
| C4 | C6 | N7 | C8 | 179.1° | 179.9° |
| C6 | C4 | C3 | H2 | 179.1° | 180.0° |
| C4 | C6 | N7 | H22 | 0.9° | 0.0° |
| C1 | C5 | C6 | C9 | 179.5° | 179.9° |
| C1 | C5 | C6 | N7 | 180.0° | 179.9° |
| C1 | C5 | C9 | C8 | 179.0° | 179.9° |
| C1 | C5 | C9 | H4 | 1.0° | 0.0° |
| C5 | C6 | N7 | C8 | 1.1° | 0.1° |
| C6 | C5 | C9 | C8 | 0.4° | 0.2° |
| C6 | C5 | C1 | H1 | 179.4° | 179.8° |
| C5 | C6 | C4 | H3 | 179.6° | 180.0° |
| C6 | C5 | C9 | H4 | 179.6° | 179.8° |
| C5 | C6 | N7 | H22 | 178.9° | 180.0° |
| N7 | C6 | C5 | C9 | 0.5° | 0.2° |
| C6 | N7 | C8 | H22 | 180.0° | 179.9° |
| C6 | N7 | C8 | C9 | 1.4° | 0.0° |
| C6 | N7 | C8 | C10 | 178.6° | 179.9° |
| N7 | C6 | C4 | H3 | 0.1° | 0.0° |
| C5 | C9 | C8 | N7 | 1.1° | 0.2° |
| C5 | C9 | C8 | H4 | 180.0° | 180.0° |
| C5 | C9 | C8 | C10 | 178.2° | 180.0° |
| C9 | C5 | C1 | H1 | 0.0° | 0.1° |
| N7 | C8 | C9 | C10 | 177.1° | 179.8° |
| N7 | C8 | C10 | O12 | 6.2° | 179.8° |
| N7 | C8 | C10 | O11 | 171.7° | 0.2° |
| N7 | C8 | C9 | H4 | 178.9° | 179.9° |
| C9 | C8 | C10 | O12 | 177.1° | 0.0° |
| C9 | C8 | C10 | O11 | 5.0° | 180.0° |
| C9 | C8 | N7 | H22 | 178.6° | 179.9° |
| C8 | C10 | O12 | O11 | 178.0° | 180.0° |
| C8 | C10 | O11 | C13 | 159.7° | 180.0° |
| C10 | C8 | C9 | H4 | 1.8° | 0.1° |
| C10 | C8 | N7 | H22 | 1.4° | 0.0° |
| O12 | C10 | O11 | C13 | 22.4° | 0.0° |
| C10 | O11 | C13 | C14 | 122.3° | 180.0° |
| C10 | O11 | C13 | H5 | 117.8° | 60.0° |
| C10 | O11 | C13 | H6 | 2.5° | 60.0° |
| O11 | C13 | C14 | H5 | 119.9° | 120.0° |
| O11 | C13 | C14 | H6 | 119.9° | 119.9° |
| O11 | C13 | H5 | H6 | 120.4° | 119.9° |
| O11 | C13 | C14 | H7 | 180.0° | 60.0° |
| O11 | C13 | C14 | H8 | 60.0° | 180.0° |
| O11 | C13 | C14 | H9 | 60.0° | 60.0° |
| C14 | C13 | H5 | H6 | 120.4° | 120.1° |
| C13 | C14 | H7 | H8 | 120.0° | 120.1° |
| C13 | C14 | H7 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| H2 | C3 | C4 | H3 | 0.9° | 0.0° |
| H5 | C13 | C14 | H7 | 60.1° | 180.0° |
| H5 | C13 | C14 | H8 | 179.9° | 60.0° |
| H5 | C13 | C14 | H9 | 59.9° | 60.0° |
| H6 | C13 | C14 | H7 | 60.1° | 59.9° |
| H6 | C13 | C14 | H8 | 59.9° | 60.0° |
| H6 | C13 | C14 | H9 | 179.9° | 180.0° |
| H7 | C14 | H8 | H9 | 120.0° | 119.9° |
| H11 | C20 | H12 | H13 | 120.0° | 119.9° |
| H15 | C27 | C26 | H16 | 0.2° | 0.0° |
| H17 | C29 | C30 | H18 | 0.2° | 0.2° |
| H19 | C24 | N22 | H21 | 156.1° | 120.0° |
| H20 | C24 | N22 | H21 | 35.8° | 120.0° |
