7NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.30Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | O5 | sing | 1.43Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| O5 | C5 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O6 | C7 | sing | 1.43Å | 1.41Å | |
| O6 | C6 | sing | 1.43Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.39Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 118.7° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H14 | 120.3° | 119.9° |
| C11 | C12 | H15 | 120.6° | 120.0° |
| C12 | C13 | C8 | 123.3° | 119.9° |
| C13 | C12 | H15 | 120.7° | 120.0° |
| C12 | C13 | H16 | 118.4° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.1° |
| C11 | C10 | H13 | 119.4° | 120.0° |
| C10 | C11 | H14 | 120.3° | 120.0° |
| C13 | C8 | C9 | 118.1° | 119.9° |
| C13 | C8 | O1 | 118.1° | 120.1° |
| C8 | C13 | H16 | 118.3° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C10 | C9 | H12 | 120.3° | 120.0° |
| C9 | C10 | H13 | 119.4° | 119.9° |
| C9 | C8 | O1 | 123.7° | 120.1° |
| C8 | C9 | H12 | 120.3° | 120.0° |
| C8 | O1 | C1 | 126.2° | 117.0° |
| O1 | C1 | O5 | 109.8° | 109.5° |
| O1 | C1 | C2 | 110.4° | 109.5° |
| O1 | C1 | H1 | 108.7° | 109.5° |
| O5 | C1 | C2 | 110.6° | 109.4° |
| C1 | O5 | C5 | 110.5° | 114.1° |
| O5 | C1 | H1 | 109.2° | 109.5° |
| C1 | C2 | O2 | 107.2° | 109.5° |
| C1 | C2 | C3 | 109.5° | 109.1° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| O2 | C2 | C3 | 111.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| O5 | C5 | C6 | 109.9° | 109.5° |
| O5 | C5 | C4 | 111.1° | 109.4° |
| O5 | C5 | H5 | 109.9° | 109.5° |
| C2 | C3 | C4 | 109.0° | 109.1° |
| C2 | C3 | O3 | 110.2° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.6° |
| C2 | C3 | H3 | 107.1° | 109.5° |
| C7 | O6 | C6 | 61.7° | 64.7° |
| O6 | C7 | C6 | 58.6° | 57.6° |
| O6 | C7 | H8 | 120.2° | 117.8° |
| O6 | C7 | H9 | 120.2° | 117.8° |
| O6 | C6 | C5 | 120.8° | 117.8° |
| O6 | C6 | C7 | 59.7° | 57.7° |
| O6 | C6 | H61 | 116.9° | 117.8° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C5 | C6 | C7 | 119.3° | 117.8° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H61 | 113.8° | 115.7° |
| C5 | C4 | C3 | 109.9° | 109.1° |
| C5 | C4 | O4 | 116.4° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C7 | C6 | H61 | 116.0° | 117.8° |
| C6 | C7 | H8 | 120.2° | 117.8° |
| C6 | C7 | H9 | 120.2° | 117.8° |
| C4 | C3 | O3 | 114.2° | 109.6° |
| C3 | C4 | O4 | 103.9° | 109.5° |
| C4 | C3 | H3 | 106.9° | 109.6° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| O3 | C3 | H3 | 109.1° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| O4 | C4 | H4 | 109.6° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H8 | C7 | H9 | 109.4° | 115.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H15 | 180.0° | 179.8° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.6° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C11 | C12 | C13 | H16 | 179.3° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C12 | C13 | C8 | H16 | 180.0° | 179.4° |
| C12 | C13 | C8 | C9 | 0.7° | 0.6° |
| C12 | C13 | C8 | O1 | 177.1° | 179.7° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C11 | C10 | C9 | H12 | 179.6° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C13 | C8 | C9 | O1 | 176.2° | 179.7° |
| C13 | C8 | O1 | C1 | 175.0° | 0.3° |
| C13 | C8 | C9 | H12 | 179.8° | 179.8° |
| C8 | C13 | C12 | H15 | 179.4° | 179.6° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | O1 | 176.4° | 180.0° |
| C9 | C10 | C11 | H14 | 179.5° | 180.0° |
| C9 | C8 | O1 | C1 | 1.2° | 180.0° |
| C8 | C9 | C10 | H13 | 179.6° | 180.0° |
| C9 | C8 | C13 | H16 | 179.3° | 180.0° |
| C8 | O1 | C1 | O5 | 84.0° | 65.0° |
| C8 | O1 | C1 | C2 | 153.7° | 175.0° |
| C8 | O1 | C1 | H1 | 35.4° | 55.0° |
| O1 | C8 | C9 | H12 | 3.6° | 0.1° |
| O1 | C8 | C13 | H16 | 2.9° | 0.3° |
| O1 | C1 | O5 | C2 | 122.2° | 120.0° |
| O1 | C1 | O5 | H1 | 119.1° | 120.0° |
| O1 | C1 | C2 | H1 | 118.7° | 120.0° |
| O1 | C1 | C2 | O2 | 57.4° | 62.5° |
| O1 | C1 | O5 | C5 | 170.8° | 178.8° |
| O1 | C1 | C2 | C3 | 178.9° | 177.6° |
| O1 | C1 | C2 | H2 | 62.2° | 57.7° |
| O5 | C1 | C2 | H1 | 119.5° | 120.0° |
| O5 | C1 | C2 | O2 | 179.2° | 177.5° |
| O5 | C1 | C2 | C3 | 59.3° | 57.6° |
| C1 | O5 | C5 | C6 | 172.9° | 178.9° |
| C1 | O5 | C5 | C4 | 65.7° | 61.1° |
| O5 | C1 | C2 | H2 | 59.6° | 62.4° |
| C1 | O5 | C5 | H5 | 54.5° | 58.8° |
| C1 | C2 | O2 | C3 | 120.0° | 119.7° |
| C1 | C2 | O2 | H2 | 119.0° | 120.1° |
| C2 | C1 | O5 | C5 | 67.0° | 61.1° |
| C1 | C2 | C3 | H2 | 119.3° | 119.9° |
| C1 | C2 | C3 | C4 | 50.3° | 57.0° |
| C1 | C2 | C3 | O3 | 176.3° | 176.8° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C1 | C2 | C3 | H3 | 65.1° | 62.9° |
| O2 | C2 | C3 | H2 | 122.0° | 120.2° |
| O2 | C2 | C3 | C4 | 168.9° | 176.9° |
| O2 | C2 | C3 | O3 | 65.0° | 63.3° |
| O2 | C2 | C3 | H3 | 53.6° | 57.0° |
| O2 | C2 | C1 | H1 | 61.3° | 57.5° |
| O5 | C5 | C6 | O6 | 30.0° | 127.5° |
| O5 | C5 | C6 | C4 | 122.4° | 119.9° |
| O5 | C5 | C6 | H5 | 119.7° | 120.1° |
| O5 | C5 | C4 | H5 | 121.0° | 120.0° |
| O5 | C5 | C6 | C7 | 40.2° | 61.4° |
| O5 | C5 | C4 | C3 | 56.6° | 57.6° |
| O5 | C5 | C4 | O4 | 61.1° | 62.3° |
| C5 | O5 | C1 | H1 | 51.7° | 58.8° |
| O5 | C5 | C6 | H61 | 177.0° | 85.6° |
| O5 | C5 | C4 | H4 | 174.6° | 177.5° |
| C2 | C3 | C4 | C5 | 49.1° | 57.0° |
| C2 | C3 | C4 | O3 | 123.8° | 119.8° |
| C2 | C3 | C4 | H3 | 115.5° | 119.9° |
| C2 | C3 | O3 | H3 | 117.3° | 120.2° |
| C2 | C3 | C4 | O4 | 76.2° | 62.9° |
| C3 | C2 | O2 | HO2 | 60.0° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.2° | 62.4° |
| C2 | C3 | C4 | H4 | 167.5° | 176.9° |
| O6 | C7 | C6 | C5 | 110.6° | 106.9° |
| O6 | C7 | C6 | H8 | 109.1° | 106.8° |
| O6 | C7 | C6 | H9 | 109.1° | 106.8° |
| C7 | O6 | C6 | H61 | 105.8° | 106.9° |
| O6 | C7 | H8 | H9 | 145.5° | 147.0° |
| O6 | C6 | C5 | H61 | 147.0° | 146.9° |
| O6 | C6 | C5 | C4 | 152.3° | 112.6° |
| O6 | C6 | C5 | H5 | 89.7° | 7.4° |
| C6 | C5 | C4 | H5 | 117.4° | 120.0° |
| C5 | C6 | C7 | H61 | 142.0° | 146.2° |
| C6 | C5 | C4 | C3 | 178.2° | 177.6° |
| C6 | C5 | C4 | O4 | 60.5° | 57.7° |
| C5 | C6 | C7 | H8 | 1.5° | 146.3° |
| C5 | C6 | C7 | H9 | 140.3° | 0.1° |
| C6 | C5 | C4 | H4 | 63.8° | 62.5° |
| C4 | C5 | C6 | C7 | 82.1° | 178.7° |
| C5 | C4 | C3 | O4 | 125.3° | 119.9° |
| C5 | C4 | C3 | H4 | 118.5° | 119.9° |
| C5 | C4 | C3 | O3 | 172.8° | 176.8° |
| C5 | C4 | O4 | H4 | 123.9° | 120.2° |
| C5 | C4 | C3 | H3 | 66.4° | 62.9° |
| C4 | C5 | C6 | H61 | 60.7° | 34.4° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.6° |
| C7 | C6 | C5 | H5 | 159.9° | 58.7° |
| C6 | C7 | H8 | H9 | 145.5° | 147.1° |
| C4 | C3 | O3 | H3 | 119.6° | 120.2° |
| C3 | C4 | O4 | H4 | 115.1° | 120.2° |
| C4 | C3 | C2 | H2 | 69.1° | 62.9° |
| C4 | C3 | O3 | HO3 | 56.9° | 179.6° |
| C3 | C4 | C5 | H5 | 64.4° | 62.4° |
| C3 | C4 | O4 | HO4 | 59.0° | 60.0° |
| O3 | C3 | C4 | O4 | 47.6° | 56.9° |
| O3 | C3 | C2 | H2 | 57.0° | 56.9° |
| O3 | C3 | C4 | H4 | 68.7° | 63.3° |
| O4 | C4 | C3 | H3 | 168.3° | 177.2° |
| O4 | C4 | C5 | H5 | 177.9° | 177.7° |
| HO2 | O2 | C2 | H2 | 61.0° | 59.8° |
| H2 | C2 | C3 | H3 | 175.6° | 177.2° |
| H2 | C2 | C1 | H1 | 179.1° | 177.7° |
| H3 | C3 | O3 | HO3 | 62.7° | 60.2° |
| H3 | C3 | C4 | H4 | 52.1° | 57.0° |
| H5 | C5 | C6 | H61 | 57.3° | 154.4° |
| H5 | C5 | C4 | H4 | 53.6° | 57.5° |
| H61 | C6 | C7 | H8 | 143.6° | 0.1° |
| H61 | C6 | C7 | H9 | 1.7° | 146.3° |
| H4 | C4 | O4 | HO4 | 56.1° | 60.2° |
| H12 | C9 | C10 | H13 | 0.4° | 0.1° |
| H13 | C10 | C11 | H14 | 0.5° | 0.0° |
| H14 | C11 | C12 | H15 | 0.0° | 0.1° |
| H15 | C12 | C13 | H16 | 0.7° | 0.3° |
