OUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | O | sing | 1.43Å | 1.42Å | |
| O | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | N | sing | 1.46Å | 1.47Å | |
| C9 | C10 | doub | 1.35Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | N | sing | 1.47Å | 1.45Å | |
| C7 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| N | C11 | sing | 1.35Å | 1.36Å | |
| C10 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.40Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C12 | sing | 1.40Å | 1.39Å | |
| C20 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C21 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | doub | 1.35Å | 1.35Å | |
| C21 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.36Å | |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C15 | sing | 1.35Å | 1.42Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| C15 | O3 | doub | 1.22Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.5° | 109.5° |
| C | C1 | O | 109.1° | 109.5° |
| C | C1 | H21 | 106.9° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C1 | C | H26 | 109.5° | 109.5° |
| C1 | C | H27 | 109.5° | 109.5° |
| C2 | C1 | O | 113.4° | 109.5° |
| C2 | C1 | H21 | 107.0° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 109.5° | 109.4° |
| C1 | C2 | H24 | 109.4° | 109.5° |
| C1 | O | C3 | 118.2° | 114.0° |
| O | C1 | H21 | 107.8° | 109.5° |
| O | C3 | C4 | 108.8° | 109.5° |
| O | C3 | H19 | 109.6° | 109.4° |
| O | C3 | H20 | 109.6° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.4° |
| C3 | C4 | H3 | 108.9° | 109.5° |
| C4 | C3 | H19 | 109.6° | 109.4° |
| C4 | C3 | H20 | 109.6° | 109.5° |
| C4 | C5 | N | 114.0° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C5 | C4 | H3 | 108.9° | 109.5° |
| C4 | C5 | H4 | 108.3° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C9 | C8 | C7 | 106.9° | 106.8° |
| C8 | C9 | C10 | 106.5° | 106.8° |
| C9 | C8 | H8 | 126.6° | 126.6° |
| C8 | C9 | H18 | 126.8° | 126.6° |
| C8 | C7 | C6 | 133.3° | 125.8° |
| C8 | C7 | O1 | 109.9° | 108.4° |
| C7 | C8 | H8 | 126.6° | 126.6° |
| C5 | N | C6 | 116.7° | 120.0° |
| C5 | N | C11 | 122.8° | 120.1° |
| N | C5 | H4 | 108.3° | 109.5° |
| N | C5 | H5 | 108.3° | 109.5° |
| C9 | C10 | O1 | 110.5° | 108.5° |
| C9 | C10 | H9 | 124.7° | 125.7° |
| C10 | C9 | H18 | 126.8° | 126.6° |
| C7 | C6 | N | 111.6° | 109.5° |
| C6 | C7 | O1 | 116.7° | 125.8° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H7 | 108.9° | 109.4° |
| C6 | N | C11 | 120.5° | 119.9° |
| N | C6 | H6 | 108.9° | 109.5° |
| N | C6 | H7 | 109.0° | 109.5° |
| C7 | O1 | C10 | 106.2° | 109.5° |
| N | C11 | N1 | 116.8° | 120.1° |
| N | C11 | O2 | 121.7° | 119.9° |
| O1 | C10 | H9 | 124.8° | 125.8° |
| N1 | C11 | O2 | 121.4° | 120.0° |
| C11 | N1 | C12 | 122.3° | 120.1° |
| C11 | N1 | H1 | 118.8° | 120.0° |
| N1 | C12 | C21 | 121.1° | 120.4° |
| N1 | C12 | C13 | 118.9° | 120.3° |
| C12 | N1 | H1 | 118.8° | 120.0° |
| C19 | C20 | C21 | 120.0° | 119.5° |
| C20 | C19 | C18 | 120.4° | 120.9° |
| C19 | C20 | H12 | 120.0° | 120.3° |
| C20 | C19 | H16 | 119.8° | 119.6° |
| C20 | C21 | C12 | 122.5° | 122.0° |
| C20 | C21 | C16 | 119.6° | 119.6° |
| C21 | C20 | H12 | 120.0° | 120.2° |
| C19 | C18 | C17 | 120.5° | 120.8° |
| C18 | C19 | H16 | 119.8° | 119.5° |
| C19 | C18 | H17 | 119.8° | 119.6° |
| C21 | C12 | C13 | 120.0° | 119.3° |
| C12 | C21 | C16 | 117.9° | 118.4° |
| C12 | C13 | N2 | 122.4° | 122.3° |
| C12 | C13 | H10 | 118.8° | 118.9° |
| C21 | C16 | C17 | 119.5° | 119.6° |
| C21 | C16 | C15 | 120.9° | 118.4° |
| C18 | C17 | C16 | 120.0° | 119.5° |
| C18 | C17 | H11 | 120.0° | 120.2° |
| C17 | C18 | H17 | 119.8° | 119.6° |
| C13 | N2 | C15 | 122.8° | 122.2° |
| C13 | N2 | C14 | 119.9° | 118.9° |
| N2 | C13 | H10 | 118.8° | 118.8° |
| C17 | C16 | C15 | 119.6° | 122.0° |
| C16 | C17 | H11 | 120.0° | 120.3° |
| C16 | C15 | N2 | 116.0° | 119.4° |
| C16 | C15 | O3 | 124.1° | 120.4° |
| C15 | N2 | C14 | 117.2° | 118.9° |
| N2 | C15 | O3 | 119.9° | 120.3° |
| N2 | C14 | H13 | 109.5° | 109.5° |
| N2 | C14 | H14 | 109.4° | 109.4° |
| N2 | C14 | H15 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H22 | C2 | H24 | 109.5° | 109.5° |
| H23 | C2 | H24 | 109.5° | 109.5° |
| H25 | C | H26 | 109.4° | 109.5° |
| H25 | C | H27 | 109.5° | 109.5° |
| H26 | C | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 124.3° | 120.0° |
| C | C1 | C2 | H21 | 117.0° | 120.0° |
| C | C1 | O | H21 | 115.7° | 120.0° |
| C | C1 | O | C3 | 166.8° | 150.0° |
| C | C1 | C2 | H22 | 180.0° | 60.0° |
| C | C1 | C2 | H23 | 60.0° | 180.0° |
| C | C1 | C2 | H24 | 60.0° | 60.0° |
| C1 | C | H25 | H26 | 120.0° | 120.0° |
| C1 | C | H25 | H27 | 120.0° | 120.0° |
| C1 | C | H26 | H27 | 120.0° | 120.0° |
| C2 | C1 | O | H21 | 118.2° | 120.0° |
| C2 | C1 | O | C3 | 67.0° | 90.0° |
| C1 | C2 | H22 | H23 | 120.0° | 120.0° |
| C1 | C2 | H22 | H24 | 120.0° | 120.0° |
| C1 | C2 | H23 | H24 | 119.9° | 120.0° |
| C2 | C1 | C | H25 | 180.0° | 60.0° |
| C2 | C1 | C | H26 | 60.0° | 180.0° |
| C2 | C1 | C | H27 | 60.0° | 60.0° |
| C1 | O | C3 | C4 | 176.8° | 180.0° |
| C1 | O | C3 | H19 | 63.3° | 60.0° |
| C1 | O | C3 | H20 | 56.9° | 59.9° |
| O | C1 | C2 | H22 | 55.7° | 180.0° |
| O | C1 | C2 | H23 | 64.3° | 60.0° |
| O | C1 | C2 | H24 | 175.7° | 60.0° |
| O | C1 | C | H25 | 53.4° | 60.0° |
| O | C1 | C | H26 | 173.3° | 60.0° |
| O | C1 | C | H27 | 66.7° | 180.0° |
| O | C3 | C4 | H19 | 119.9° | 119.9° |
| O | C3 | C4 | H20 | 119.9° | 120.1° |
| O | C3 | C4 | C5 | 57.3° | 180.0° |
| O | C3 | C4 | H2 | 177.6° | 60.0° |
| O | C3 | C4 | H3 | 63.1° | 59.9° |
| O | C3 | H19 | H20 | 120.3° | 120.0° |
| C3 | O | C1 | H21 | 51.1° | 30.0° |
| C3 | C4 | C5 | H2 | 120.4° | 120.0° |
| C3 | C4 | C5 | H3 | 120.4° | 120.1° |
| C3 | C4 | C5 | N | 179.9° | 180.0° |
| C3 | C4 | H2 | H3 | 118.9° | 120.0° |
| C3 | C4 | C5 | H4 | 59.2° | 59.9° |
| C3 | C4 | C5 | H5 | 59.5° | 60.0° |
| C4 | C3 | H19 | H20 | 120.3° | 120.0° |
| C4 | C5 | N | H4 | 120.7° | 120.0° |
| C4 | C5 | N | H5 | 120.7° | 120.0° |
| C4 | C5 | N | C6 | 77.8° | 90.0° |
| C4 | C5 | N | C11 | 103.5° | 90.0° |
| C5 | C4 | H2 | H3 | 118.9° | 120.0° |
| C4 | C5 | H4 | H5 | 117.9° | 120.0° |
| C5 | C4 | C3 | H19 | 62.6° | 60.0° |
| C5 | C4 | C3 | H20 | 177.2° | 60.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | H18 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 179.4° | 180.0° |
| C9 | C8 | C7 | O1 | 0.1° | 0.3° |
| C8 | C9 | C10 | O1 | 0.1° | 0.1° |
| C8 | C9 | C10 | H9 | 179.9° | 179.8° |
| C7 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C7 | C6 | O1 | 179.3° | 179.6° |
| C8 | C7 | C6 | N | 94.7° | 90.3° |
| C8 | C7 | O1 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | H6 | 25.6° | 149.7° |
| C8 | C7 | C6 | H7 | 145.0° | 29.6° |
| C7 | C8 | C9 | H18 | 180.0° | 180.0° |
| C5 | N | C6 | C7 | 76.3° | 90.0° |
| C5 | N | C6 | C11 | 178.7° | 180.0° |
| C5 | N | C11 | N1 | 3.3° | 180.0° |
| C5 | N | C11 | O2 | 173.4° | 0.0° |
| N | C5 | C4 | H2 | 59.7° | 60.0° |
| N | C5 | C4 | H3 | 59.5° | 60.0° |
| N | C5 | H4 | H5 | 117.9° | 120.0° |
| C5 | N | C6 | H6 | 44.0° | 30.0° |
| C5 | N | C6 | H7 | 163.4° | 150.0° |
| C9 | C10 | O1 | C7 | 0.2° | 0.1° |
| C9 | C10 | O1 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C7 | C6 | N | H6 | 120.3° | 120.0° |
| C7 | C6 | N | H7 | 120.3° | 119.9° |
| C7 | C6 | N | C11 | 102.4° | 90.0° |
| C6 | C7 | O1 | C10 | 179.6° | 180.0° |
| C7 | C6 | H6 | H7 | 119.0° | 120.0° |
| C6 | C7 | C8 | H8 | 0.6° | 0.1° |
| N | C6 | C7 | O1 | 84.6° | 90.1° |
| C6 | N | C11 | N1 | 178.1° | 0.0° |
| C6 | N | C11 | O2 | 5.2° | 180.0° |
| C6 | N | C5 | H4 | 42.8° | 30.1° |
| C6 | N | C5 | H5 | 161.5° | 150.0° |
| N | C6 | H6 | H7 | 119.0° | 120.0° |
| O1 | C7 | C6 | H6 | 155.1° | 29.9° |
| O1 | C7 | C6 | H7 | 35.7° | 150.0° |
| O1 | C7 | C8 | H8 | 179.9° | 179.8° |
| C7 | O1 | C10 | H9 | 179.9° | 180.0° |
| N | C11 | N1 | O2 | 176.7° | 180.0° |
| N | C11 | N1 | C12 | 172.5° | 175.3° |
| N | C11 | N1 | H1 | 7.5° | 4.9° |
| C11 | N | C5 | H4 | 135.8° | 150.0° |
| C11 | N | C5 | H5 | 17.2° | 30.0° |
| C11 | N | C6 | H6 | 137.3° | 150.0° |
| C11 | N | C6 | H7 | 17.9° | 30.0° |
| O1 | C10 | C9 | H18 | 179.9° | 179.8° |
| C11 | N1 | C12 | H1 | 180.0° | 179.7° |
| C11 | N1 | C12 | C21 | 77.4° | 60.3° |
| C11 | N1 | C12 | C13 | 102.3° | 119.7° |
| O2 | C11 | N1 | C12 | 10.8° | 4.7° |
| O2 | C11 | N1 | H1 | 169.2° | 175.0° |
| N1 | C12 | C21 | C20 | 1.4° | 0.3° |
| N1 | C12 | C21 | C13 | 179.8° | 180.0° |
| N1 | C12 | C21 | C16 | 178.9° | 179.5° |
| N1 | C12 | C13 | N2 | 176.3° | 180.0° |
| N1 | C12 | C13 | H10 | 3.7° | 0.3° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | C12 | 179.0° | 179.2° |
| C19 | C20 | C21 | C16 | 0.6° | 0.0° |
| C20 | C19 | C18 | C17 | 1.0° | 0.0° |
| C20 | C19 | C18 | H17 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C21 | C12 | C16 | 179.7° | 179.2° |
| C20 | C21 | C12 | C13 | 178.8° | 179.7° |
| C20 | C21 | C16 | C17 | 1.3° | 0.0° |
| C20 | C21 | C16 | C15 | 178.5° | 179.9° |
| C21 | C20 | C19 | H16 | 179.5° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | H11 | 179.7° | 180.0° |
| C18 | C19 | C20 | H12 | 179.6° | 180.0° |
| C21 | C12 | C13 | N2 | 3.5° | 0.0° |
| C12 | C21 | C16 | C17 | 178.4° | 179.2° |
| C12 | C21 | C16 | C15 | 1.8° | 0.7° |
| C21 | C12 | N1 | H1 | 102.6° | 119.4° |
| C21 | C12 | C13 | H10 | 176.6° | 179.7° |
| C12 | C21 | C20 | H12 | 1.0° | 0.9° |
| C13 | C12 | C21 | C16 | 0.9° | 0.5° |
| C12 | C13 | N2 | H10 | 180.0° | 179.7° |
| C12 | C13 | N2 | C15 | 3.4° | 0.3° |
| C12 | C13 | N2 | C14 | 172.9° | 179.7° |
| C13 | C12 | N1 | H1 | 77.6° | 60.6° |
| C21 | C16 | C17 | C18 | 0.8° | 0.1° |
| C21 | C16 | C17 | C15 | 179.8° | 179.9° |
| C21 | C16 | C15 | N2 | 1.9° | 0.5° |
| C21 | C16 | C15 | O3 | 175.9° | 179.5° |
| C21 | C16 | C17 | H11 | 179.2° | 180.0° |
| C16 | C21 | C20 | H12 | 179.3° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.0° | 180.0° |
| C17 | C18 | C19 | H16 | 179.0° | 180.0° |
| C13 | N2 | C15 | C16 | 0.7° | 0.1° |
| C13 | N2 | C15 | C14 | 176.5° | 180.0° |
| C13 | N2 | C15 | O3 | 178.5° | 180.0° |
| C13 | N2 | C14 | H13 | 180.0° | 90.0° |
| C13 | N2 | C14 | H14 | 60.0° | 150.0° |
| C13 | N2 | C14 | H15 | 60.0° | 30.1° |
| C17 | C16 | C15 | N2 | 178.4° | 179.4° |
| C17 | C16 | C15 | O3 | 3.9° | 0.6° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| C16 | C15 | N2 | O3 | 177.8° | 180.0° |
| C16 | C15 | N2 | C14 | 175.8° | 180.0° |
| C15 | C16 | C17 | H11 | 1.0° | 0.1° |
| C15 | N2 | C13 | H10 | 176.6° | 180.0° |
| C15 | N2 | C14 | H13 | 3.4° | 90.0° |
| C15 | N2 | C14 | H14 | 116.6° | 30.0° |
| C15 | N2 | C14 | H15 | 123.4° | 149.9° |
| C14 | N2 | C15 | O3 | 2.0° | 0.0° |
| C14 | N2 | C13 | H10 | 7.0° | 0.0° |
| N2 | C14 | H13 | H14 | 120.0° | 120.0° |
| N2 | C14 | H13 | H15 | 120.0° | 120.1° |
| N2 | C14 | H14 | H15 | 120.0° | 120.0° |
| H2 | C4 | C5 | H4 | 179.6° | 60.0° |
| H2 | C4 | C5 | H5 | 60.9° | 180.0° |
| H2 | C4 | C3 | H19 | 57.7° | 179.9° |
| H2 | C4 | C3 | H20 | 62.4° | 60.1° |
| H3 | C4 | C5 | H4 | 61.1° | 180.0° |
| H3 | C4 | C5 | H5 | 179.8° | 60.1° |
| H3 | C4 | C3 | H19 | 177.0° | 60.0° |
| H3 | C4 | C3 | H20 | 56.9° | 180.0° |
| H8 | C8 | C9 | H18 | 0.0° | 0.2° |
| H9 | C10 | C9 | H18 | 0.1° | 0.1° |
| H11 | C17 | C18 | H17 | 0.3° | 0.0° |
| H12 | C20 | C19 | H16 | 0.4° | 0.0° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | C18 | H17 | 1.0° | 0.0° |
| H21 | C1 | C2 | H22 | 63.0° | 60.0° |
| H21 | C1 | C2 | H23 | 177.0° | 60.0° |
| H21 | C1 | C2 | H24 | 57.0° | 180.0° |
| H21 | C1 | C | H25 | 62.9° | 180.0° |
| H21 | C1 | C | H26 | 57.1° | 60.0° |
| H21 | C1 | C | H27 | 177.0° | 60.0° |
| H22 | C2 | H23 | H24 | 120.0° | 120.0° |
| H25 | C | H26 | H27 | 119.9° | 120.0° |
