Z47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | O5 | sing | 1.43Å | 1.51Å | |
| C1 | C7 | sing | 1.53Å | 1.58Å | |
| C2 | C3 | sing | 1.53Å | 1.47Å | |
| C2 | O2 | sing | 1.43Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.46Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | O4 | sing | 1.43Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.56Å | |
| C10 | C15 | sing | 1.36Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 109.1° | 109.4° |
| C2 | C1 | C7 | 110.8° | 109.5° |
| C1 | C2 | C3 | 114.9° | 109.2° |
| C1 | C2 | O2 | 106.5° | 109.5° |
| C2 | C1 | H21 | 105.4° | 109.5° |
| C1 | C2 | H22 | 109.6° | 109.5° |
| O5 | C1 | C7 | 120.5° | 109.5° |
| C1 | O5 | C5 | 117.8° | 114.1° |
| O5 | C1 | H21 | 105.2° | 109.5° |
| C1 | C7 | C8 | 117.4° | 109.5° |
| C7 | C1 | H21 | 104.5° | 109.5° |
| C1 | C7 | H71C | 107.4° | 109.4° |
| C1 | C7 | H72C | 107.4° | 109.4° |
| C3 | C2 | O2 | 104.4° | 109.5° |
| C2 | C3 | C4 | 111.6° | 109.0° |
| C2 | C3 | O3 | 112.6° | 109.6° |
| C3 | C2 | H22 | 109.9° | 109.5° |
| C2 | C3 | H23 | 107.6° | 109.6° |
| O2 | C2 | H22 | 111.4° | 109.6° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 108.5° | 109.5° |
| C3 | C4 | C5 | 111.2° | 109.1° |
| C3 | C4 | O4 | 108.4° | 109.5° |
| C4 | C3 | H23 | 107.8° | 109.5° |
| C3 | C4 | H24 | 109.1° | 109.5° |
| O3 | C3 | H23 | 108.6° | 109.6° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 109.6° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| C4 | C5 | O5 | 114.3° | 109.4° |
| C5 | C4 | H24 | 108.5° | 109.5° |
| C4 | C5 | H5 | 105.8° | 109.5° |
| O4 | C4 | H24 | 110.1° | 109.6° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 110.1° | 109.4° |
| C5 | C6 | O6 | 110.0° | 109.5° |
| C6 | C5 | H5 | 105.5° | 109.5° |
| C5 | C6 | H61C | 109.3° | 109.4° |
| C5 | C6 | H62C | 109.3° | 109.5° |
| O5 | C5 | H5 | 106.7° | 109.5° |
| O6 | C6 | H61C | 109.4° | 109.5° |
| O6 | C6 | H62C | 109.4° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| C7 | C8 | C9 | 104.4° | 109.5° |
| C8 | C7 | H71C | 107.4° | 109.5° |
| C8 | C7 | H72C | 107.4° | 109.5° |
| C7 | C8 | H81C | 110.7° | 109.4° |
| C7 | C8 | H82C | 110.7° | 109.5° |
| C8 | C9 | C10 | 115.8° | 109.5° |
| C9 | C8 | H81C | 110.7° | 109.5° |
| C9 | C8 | H82C | 110.7° | 109.5° |
| C8 | C9 | H91C | 107.9° | 109.4° |
| C8 | C9 | H92C | 107.9° | 109.5° |
| C9 | C10 | C15 | 120.3° | 120.2° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C10 | C9 | H91C | 107.9° | 109.5° |
| C10 | C9 | H92C | 107.8° | 109.5° |
| C15 | C10 | C11 | 119.5° | 119.6° |
| C10 | C15 | C14 | 120.5° | 121.0° |
| C10 | C15 | H15 | 119.8° | 119.5° |
| C10 | C11 | C12 | 119.7° | 119.3° |
| C10 | C11 | C19 | 120.5° | 121.3° |
| C15 | C14 | C13 | 120.0° | 121.0° |
| C14 | C15 | H15 | 119.7° | 119.5° |
| C15 | C14 | H14 | 120.0° | 119.5° |
| C14 | C13 | C12 | 119.8° | 119.7° |
| C13 | C14 | H14 | 120.0° | 119.5° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C13 | C12 | C11 | 120.5° | 119.4° |
| C13 | C12 | C16 | 120.2° | 121.3° |
| C12 | C13 | H13 | 120.1° | 120.2° |
| C11 | C12 | C16 | 119.3° | 119.3° |
| C12 | C11 | C19 | 119.9° | 119.4° |
| C12 | C16 | C17 | 120.4° | 119.6° |
| C12 | C16 | H16 | 119.8° | 120.2° |
| C11 | C19 | C18 | 120.8° | 119.6° |
| C11 | C19 | H19 | 119.6° | 120.2° |
| C16 | C17 | C18 | 119.9° | 121.0° |
| C17 | C16 | H16 | 119.8° | 120.2° |
| C16 | C17 | H17 | 120.1° | 119.5° |
| C17 | C18 | C19 | 119.7° | 121.0° |
| C18 | C17 | H17 | 120.0° | 119.5° |
| C17 | C18 | H18 | 120.1° | 119.5° |
| C18 | C19 | H19 | 119.6° | 120.2° |
| C19 | C18 | H18 | 120.1° | 119.4° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.4° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | C7 | 129.8° | 120.0° |
| C2 | C1 | O5 | H21 | 112.7° | 120.0° |
| C2 | C1 | C7 | H21 | 113.1° | 120.0° |
| C1 | C2 | C3 | O2 | 116.3° | 119.9° |
| C1 | C2 | C3 | H22 | 124.2° | 119.9° |
| C1 | C2 | O2 | H22 | 119.5° | 120.2° |
| C1 | C2 | C3 | C4 | 56.7° | 57.0° |
| C1 | C2 | C3 | O3 | 179.1° | 176.9° |
| C2 | C1 | O5 | C5 | 42.8° | 61.2° |
| C2 | C1 | C7 | C8 | 134.4° | 175.0° |
| C1 | C2 | C3 | H23 | 61.3° | 62.8° |
| C2 | C1 | C7 | H71C | 104.4° | 55.0° |
| C2 | C1 | C7 | H72C | 13.3° | 65.0° |
| C1 | C2 | O2 | H2 | 180.0° | 180.0° |
| O5 | C1 | C7 | H21 | 117.9° | 120.0° |
| O5 | C1 | C2 | C3 | 48.1° | 57.7° |
| O5 | C1 | C2 | O2 | 67.0° | 62.3° |
| C1 | O5 | C5 | C4 | 44.6° | 61.2° |
| C1 | O5 | C5 | C6 | 174.1° | 178.9° |
| O5 | C1 | C7 | C8 | 5.4° | 65.1° |
| O5 | C1 | C2 | H22 | 172.4° | 177.5° |
| O5 | C1 | C7 | H71C | 126.5° | 174.9° |
| O5 | C1 | C7 | H72C | 115.7° | 55.0° |
| C1 | O5 | C5 | H5 | 72.0° | 58.9° |
| C7 | C1 | C2 | C3 | 86.8° | 62.4° |
| C7 | C1 | C2 | O2 | 158.1° | 177.7° |
| C7 | C1 | O5 | C5 | 87.0° | 58.9° |
| C1 | C7 | C8 | H71C | 121.1° | 120.0° |
| C1 | C7 | C8 | H72C | 121.1° | 120.0° |
| C1 | C7 | C8 | C9 | 142.8° | 180.0° |
| C7 | C1 | C2 | H22 | 37.6° | 57.5° |
| C1 | C7 | H71C | H72C | 116.4° | 119.9° |
| C1 | C7 | C8 | H81C | 98.0° | 60.0° |
| C1 | C7 | C8 | H82C | 23.6° | 60.0° |
| C3 | C2 | O2 | H22 | 118.6° | 120.1° |
| C2 | C3 | C4 | O3 | 124.7° | 119.9° |
| C2 | C3 | C4 | H23 | 117.9° | 119.9° |
| C2 | C3 | O3 | H23 | 119.0° | 120.3° |
| C2 | C3 | C4 | C5 | 54.4° | 57.0° |
| C2 | C3 | C4 | O4 | 174.8° | 176.9° |
| C3 | C2 | C1 | H21 | 160.7° | 177.6° |
| C2 | C3 | C4 | H24 | 65.3° | 62.9° |
| C3 | C2 | O2 | H2 | 58.1° | 60.3° |
| C2 | C3 | O3 | H3 | 180.0° | 180.0° |
| O2 | C2 | C3 | C4 | 59.5° | 62.9° |
| O2 | C2 | C3 | O3 | 62.8° | 56.9° |
| O2 | C2 | C1 | H21 | 45.6° | 57.7° |
| O2 | C2 | C3 | H23 | 177.5° | 177.2° |
| C4 | C3 | O3 | H23 | 116.9° | 120.2° |
| C3 | C4 | C5 | O4 | 119.8° | 119.9° |
| C3 | C4 | C5 | H24 | 120.0° | 119.9° |
| C3 | C4 | O4 | H24 | 119.3° | 120.2° |
| C3 | C4 | C5 | C6 | 176.7° | 177.6° |
| C3 | C4 | C5 | O5 | 49.1° | 57.7° |
| C4 | C3 | C2 | H22 | 179.1° | 176.9° |
| C4 | C3 | O3 | H3 | 56.0° | 60.4° |
| C3 | C4 | C5 | H5 | 68.0° | 62.3° |
| C3 | C4 | O4 | H4 | 180.0° | 180.0° |
| O3 | C3 | C4 | C5 | 179.0° | 176.9° |
| O3 | C3 | C4 | O4 | 60.5° | 63.3° |
| O3 | C3 | C2 | H22 | 56.7° | 63.3° |
| O3 | C3 | C4 | H24 | 59.4° | 57.0° |
| C5 | C4 | O4 | H24 | 119.3° | 120.2° |
| C4 | C5 | C6 | O5 | 129.8° | 119.9° |
| C4 | C5 | C6 | H5 | 115.5° | 120.1° |
| C4 | C5 | O5 | H5 | 116.6° | 120.0° |
| C4 | C5 | C6 | O6 | 60.1° | 175.0° |
| C5 | C4 | C3 | H23 | 63.5° | 62.9° |
| C5 | C4 | O4 | H4 | 58.6° | 60.3° |
| C4 | C5 | C6 | H61C | 179.9° | 55.1° |
| C4 | C5 | C6 | H62C | 60.0° | 64.9° |
| O4 | C4 | C5 | C6 | 63.5° | 62.6° |
| O4 | C4 | C5 | O5 | 168.9° | 177.5° |
| O4 | C4 | C3 | H23 | 56.9° | 57.0° |
| O4 | C4 | C5 | H5 | 51.8° | 57.5° |
| C6 | C5 | O5 | H5 | 114.0° | 120.0° |
| C5 | C6 | O6 | H61C | 120.1° | 119.9° |
| C5 | C6 | O6 | H62C | 120.1° | 120.1° |
| C6 | C5 | C4 | H24 | 56.8° | 57.6° |
| C5 | C6 | H61C | H62C | 119.7° | 120.0° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 69.7° | 65.1° |
| C5 | O5 | C1 | H21 | 155.5° | 178.9° |
| O5 | C5 | C4 | H24 | 70.9° | 62.3° |
| O5 | C5 | C6 | H61C | 50.4° | 175.0° |
| O5 | C5 | C6 | H62C | 170.2° | 55.0° |
| O6 | C6 | C5 | H5 | 175.6° | 54.9° |
| O6 | C6 | H61C | H62C | 119.8° | 120.0° |
| C7 | C8 | C9 | H81C | 119.2° | 120.0° |
| C7 | C8 | C9 | H82C | 119.2° | 120.0° |
| C7 | C8 | C9 | C10 | 126.7° | 180.0° |
| C8 | C7 | C1 | H21 | 112.5° | 54.9° |
| C8 | C7 | H71C | H72C | 116.4° | 120.0° |
| C7 | C8 | H81C | H82C | 122.3° | 120.0° |
| C7 | C8 | C9 | H91C | 112.4° | 60.0° |
| C7 | C8 | C9 | H92C | 5.8° | 59.9° |
| C8 | C9 | C10 | H91C | 120.9° | 120.0° |
| C8 | C9 | C10 | H92C | 120.9° | 120.0° |
| C8 | C9 | C10 | C15 | 105.3° | 95.0° |
| C8 | C9 | C10 | C11 | 75.2° | 84.7° |
| C9 | C8 | C7 | H71C | 21.7° | 60.0° |
| C9 | C8 | C7 | H72C | 96.1° | 60.0° |
| C9 | C8 | H81C | H82C | 122.4° | 120.0° |
| C8 | C9 | H91C | H92C | 117.1° | 120.0° |
| C9 | C10 | C15 | C11 | 179.5° | 179.8° |
| C9 | C10 | C15 | C14 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 179.4° | 179.8° |
| C9 | C10 | C11 | C19 | 0.1° | 0.0° |
| C10 | C9 | C8 | H81C | 7.5° | 60.0° |
| C10 | C9 | C8 | H82C | 114.1° | 60.0° |
| C10 | C9 | H91C | H92C | 117.1° | 120.0° |
| C9 | C10 | C15 | H15 | 0.6° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.4° |
| C15 | C10 | C11 | C19 | 179.7° | 179.7° |
| C15 | C10 | C9 | H91C | 133.8° | 145.0° |
| C15 | C10 | C9 | H92C | 15.6° | 25.0° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | C19 | 179.5° | 179.8° |
| C10 | C11 | C12 | C16 | 179.8° | 179.8° |
| C10 | C11 | C19 | C18 | 179.9° | 179.3° |
| C11 | C10 | C9 | H91C | 45.8° | 35.2° |
| C11 | C10 | C9 | H92C | 163.9° | 155.2° |
| C11 | C10 | C15 | H15 | 179.9° | 179.8° |
| C10 | C11 | C19 | H19 | 0.2° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | C16 | 179.8° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 180.0° | 179.7° |
| C13 | C12 | C11 | C19 | 179.7° | 179.7° |
| C13 | C12 | C16 | C17 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | C16 | H16 | 0.3° | 0.1° |
| C11 | C12 | C16 | C17 | 0.2° | 0.3° |
| C12 | C11 | C19 | C18 | 0.4° | 0.5° |
| C11 | C12 | C13 | H13 | 179.8° | 179.8° |
| C11 | C12 | C16 | H16 | 179.7° | 179.8° |
| C12 | C11 | C19 | H19 | 179.6° | 179.8° |
| C16 | C12 | C11 | C19 | 0.3° | 0.0° |
| C12 | C16 | C17 | H16 | 180.0° | 180.0° |
| C12 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C12 | C13 | H13 | 0.2° | 0.0° |
| C12 | C16 | C17 | H17 | 179.3° | 180.0° |
| C11 | C19 | C18 | C17 | 0.1° | 0.8° |
| C11 | C19 | C18 | H19 | 180.0° | 179.2° |
| C11 | C19 | C18 | H18 | 179.9° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.5° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.4° |
| C18 | C17 | C16 | H16 | 179.3° | 179.9° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.4° | 179.5° |
| H21 | C1 | C2 | H22 | 75.0° | 62.6° |
| H21 | C1 | C7 | H71C | 8.7° | 65.1° |
| H21 | C1 | C7 | H72C | 126.4° | 175.0° |
| H22 | C2 | C3 | H23 | 62.9° | 57.0° |
| H22 | C2 | O2 | H2 | 60.5° | 59.9° |
| H23 | C3 | C4 | H24 | 176.9° | 177.2° |
| H23 | C3 | O3 | H3 | 60.9° | 59.8° |
| H24 | C4 | C5 | H5 | 172.1° | 177.7° |
| H24 | C4 | O4 | H4 | 60.7° | 59.8° |
| H71C | C7 | C8 | H81C | 140.9° | 180.0° |
| H71C | C7 | C8 | H82C | 97.5° | 60.0° |
| H72C | C7 | C8 | H81C | 23.2° | 60.0° |
| H72C | C7 | C8 | H82C | 144.7° | 180.0° |
| H5 | C5 | C6 | H61C | 64.3° | 65.1° |
| H5 | C5 | C6 | H62C | 55.5° | 175.0° |
| H61C | C6 | O6 | H6 | 59.9° | 60.0° |
| H62C | C6 | O6 | H6 | 59.9° | 60.0° |
| H81C | C8 | C9 | H91C | 128.4° | 180.0° |
| H81C | C8 | C9 | H92C | 113.4° | 60.0° |
| H82C | C8 | C9 | H91C | 6.8° | 60.0° |
| H82C | C8 | C9 | H92C | 125.0° | 180.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.5° |
| H17 | C17 | C18 | H18 | 0.6° | 0.1° |
