OAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.48Å | 1.53Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O7 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O5 | sing | 1.43Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.4° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C9 | C8 | C13 | 119.8° | 119.7° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.3° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C12 | C11 | H11 | 120.2° | 119.8° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C8 | 119.9° | 119.8° |
| C12 | C13 | H13 | 120.0° | 120.1° |
| C8 | C13 | H13 | 120.0° | 120.1° |
| C13 | C8 | C7 | 120.0° | 120.2° |
| C8 | C7 | N1 | 115.7° | 120.0° |
| C8 | C7 | O7 | 120.4° | 120.0° |
| N1 | C7 | O7 | 124.0° | 120.0° |
| C7 | N1 | C1 | 119.6° | 120.0° |
| C7 | N1 | HN1 | 120.2° | 119.9° |
| C1 | N1 | HN1 | 120.2° | 120.1° |
| N1 | C1 | C2 | 109.2° | 109.5° |
| N1 | C1 | O5 | 109.5° | 109.4° |
| N1 | C1 | H1 | 110.6° | 109.5° |
| C2 | C1 | O5 | 111.9° | 109.4° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C1 | C2 | C3 | 109.6° | 109.2° |
| C1 | C2 | O2 | 110.5° | 109.6° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| O5 | C1 | H1 | 107.7° | 109.5° |
| C1 | O5 | C5 | 112.7° | 114.1° |
| O5 | C5 | C4 | 109.1° | 109.4° |
| O5 | C5 | C6 | 106.3° | 109.5° |
| O5 | C5 | H5 | 113.3° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C4 | C5 | H5 | 106.0° | 109.4° |
| C5 | C4 | O4 | 109.2° | 109.5° |
| C5 | C4 | C3 | 111.8° | 109.2° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | O6 | 109.7° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.3° | 109.5° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| O6 | C6 | H62 | 109.3° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.7° | 109.4° |
| O4 | C4 | C3 | 109.3° | 109.6° |
| O4 | C4 | H4 | 110.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C4 | H4 | 108.0° | 109.5° |
| C4 | C3 | O3 | 109.7° | 109.6° |
| C4 | C3 | C2 | 110.7° | 109.0° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| O3 | C3 | C2 | 109.7° | 109.6° |
| O3 | C3 | H3 | 109.6° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C3 | C2 | O2 | 111.2° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.4° |
| O2 | C2 | H2 | 107.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C8 | C13 | C12 | 0.0° | 0.6° |
| C9 | C8 | C13 | C7 | 179.6° | 179.3° |
| C9 | C8 | C13 | H13 | 180.0° | 179.7° |
| C9 | C8 | C7 | N1 | 43.2° | 180.0° |
| C9 | C8 | C7 | O7 | 136.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C8 | C13 | 0.0° | 0.6° |
| C10 | C9 | C8 | C7 | 179.7° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H9 | C9 | C8 | C13 | 180.0° | 179.7° |
| H9 | C9 | C8 | C7 | 0.3° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| H10 | C10 | C11 | C12 | 179.9° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.6° |
| C12 | C13 | C8 | C7 | 179.7° | 180.0° |
| H12 | C12 | C13 | C8 | 180.0° | 179.6° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C8 | C7 | N1 | 137.2° | 0.7° |
| C13 | C8 | C7 | O7 | 43.3° | 179.4° |
| H13 | C13 | C8 | C7 | 0.3° | 0.4° |
| C8 | C7 | N1 | O7 | 179.5° | 180.0° |
| C8 | C7 | N1 | C1 | 179.7° | 180.0° |
| C8 | C7 | N1 | HN1 | 0.2° | 0.1° |
| C7 | N1 | C1 | HN1 | 180.0° | 179.9° |
| C7 | N1 | C1 | C2 | 133.7° | 145.0° |
| C7 | N1 | C1 | O5 | 103.5° | 95.0° |
| C7 | N1 | C1 | H1 | 15.0° | 25.0° |
| O7 | C7 | N1 | C1 | 0.2° | 0.0° |
| O7 | C7 | N1 | HN1 | 179.8° | 179.9° |
| N1 | C1 | C2 | O5 | 121.3° | 119.9° |
| N1 | C1 | C2 | H1 | 120.3° | 120.0° |
| N1 | C1 | O5 | H1 | 120.3° | 120.0° |
| N1 | C1 | O5 | C5 | 177.8° | 178.9° |
| N1 | C1 | C2 | C3 | 175.7° | 177.5° |
| N1 | C1 | C2 | O2 | 61.4° | 62.5° |
| N1 | C1 | C2 | H2 | 56.9° | 57.7° |
| HN1 | N1 | C1 | C2 | 46.3° | 34.9° |
| HN1 | N1 | C1 | O5 | 76.5° | 85.1° |
| HN1 | N1 | C1 | H1 | 165.0° | 154.9° |
| C2 | C1 | O5 | H1 | 118.6° | 120.0° |
| C2 | C1 | O5 | C5 | 61.1° | 61.2° |
| C1 | C2 | C3 | C4 | 50.8° | 56.9° |
| C1 | C2 | C3 | O3 | 172.1° | 176.8° |
| C1 | C2 | C3 | O2 | 122.4° | 120.0° |
| C1 | C2 | C3 | H2 | 119.3° | 119.9° |
| C1 | C2 | C3 | H3 | 68.2° | 62.9° |
| C1 | C2 | O2 | H2 | 119.2° | 120.2° |
| C1 | C2 | O2 | HO2 | 5.8° | 60.3° |
| C1 | O5 | C5 | C4 | 60.4° | 61.1° |
| C1 | O5 | C5 | C6 | 176.8° | 178.8° |
| C1 | O5 | C5 | H5 | 57.4° | 58.8° |
| O5 | C1 | C2 | C3 | 54.4° | 57.6° |
| O5 | C1 | C2 | O2 | 177.2° | 177.5° |
| O5 | C1 | C2 | H2 | 64.5° | 62.2° |
| H1 | C1 | O5 | C5 | 57.5° | 58.9° |
| H1 | C1 | C2 | C3 | 64.0° | 62.4° |
| H1 | C1 | C2 | O2 | 58.8° | 57.5° |
| H1 | C1 | C2 | H2 | 177.2° | 177.7° |
| O5 | C5 | C4 | C6 | 118.4° | 120.1° |
| O5 | C5 | C4 | H5 | 122.3° | 119.9° |
| O5 | C5 | C6 | H5 | 122.3° | 120.0° |
| O5 | C5 | C6 | O6 | 66.5° | 65.0° |
| O5 | C5 | C6 | H61 | 53.5° | 175.0° |
| O5 | C5 | C6 | H62 | 173.6° | 55.0° |
| O5 | C5 | C4 | O4 | 177.8° | 177.5° |
| O5 | C5 | C4 | C3 | 56.7° | 57.5° |
| O5 | C5 | C4 | H4 | 61.9° | 62.3° |
| C4 | C5 | C6 | H5 | 117.8° | 120.0° |
| C4 | C5 | C6 | O6 | 53.4° | 175.0° |
| C4 | C5 | C6 | H61 | 173.4° | 55.0° |
| C4 | C5 | C6 | H62 | 66.5° | 65.0° |
| C5 | C4 | O4 | C3 | 122.5° | 119.8° |
| C5 | C4 | O4 | H4 | 118.7° | 120.1° |
| C5 | C4 | C3 | H4 | 118.7° | 119.9° |
| C5 | C4 | O4 | HO4 | 14.0° | 180.0° |
| C5 | C4 | C3 | O3 | 174.1° | 176.8° |
| C5 | C4 | C3 | C2 | 52.9° | 56.9° |
| C5 | C4 | C3 | H3 | 66.2° | 62.9° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 119.9° | 120.0° |
| C5 | C6 | H61 | H62 | 119.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 76.5° | 179.9° |
| C6 | C5 | C4 | O4 | 63.9° | 62.4° |
| C6 | C5 | C4 | C3 | 175.1° | 177.6° |
| C6 | C5 | C4 | H4 | 56.4° | 57.7° |
| H5 | C5 | C6 | O6 | 171.2° | 55.0° |
| H5 | C5 | C6 | H61 | 68.8° | 65.0° |
| H5 | C5 | C6 | H62 | 51.3° | 175.1° |
| H5 | C5 | C4 | O4 | 55.5° | 57.6° |
| H5 | C5 | C4 | C3 | 65.6° | 62.4° |
| H5 | C5 | C4 | H4 | 175.8° | 177.7° |
| O6 | C6 | H61 | H62 | 119.9° | 120.0° |
| H61 | C6 | O6 | HO6 | 163.5° | 60.0° |
| H62 | C6 | O6 | HO6 | 43.4° | 59.9° |
| O4 | C4 | C3 | H4 | 120.3° | 120.2° |
| O4 | C4 | C3 | O3 | 64.9° | 63.2° |
| O4 | C4 | C3 | C2 | 173.9° | 176.9° |
| O4 | C4 | C3 | H3 | 54.8° | 57.1° |
| C3 | C4 | O4 | HO4 | 108.6° | 60.3° |
| C4 | C3 | O3 | C2 | 121.8° | 119.6° |
| C4 | C3 | O3 | H3 | 119.1° | 120.2° |
| C4 | C3 | C2 | H3 | 119.0° | 119.8° |
| C4 | C3 | O3 | HO3 | 82.9° | 180.0° |
| C4 | C3 | C2 | O2 | 173.3° | 176.9° |
| C4 | C3 | C2 | H2 | 68.4° | 63.0° |
| H4 | C4 | O4 | HO4 | 132.7° | 59.9° |
| H4 | C4 | C3 | O3 | 55.4° | 56.9° |
| H4 | C4 | C3 | C2 | 65.8° | 63.0° |
| H4 | C4 | C3 | H3 | 175.2° | 177.2° |
| O3 | C3 | C2 | H3 | 119.7° | 120.3° |
| O3 | C3 | C2 | O2 | 65.5° | 63.2° |
| O3 | C3 | C2 | H2 | 52.8° | 56.9° |
| C2 | C3 | O3 | HO3 | 155.3° | 60.4° |
| C3 | C2 | O2 | H2 | 118.8° | 120.1° |
| C3 | C2 | O2 | HO2 | 127.7° | 180.0° |
| H3 | C3 | O3 | HO3 | 36.2° | 59.8° |
| H3 | C3 | C2 | O2 | 54.2° | 57.1° |
| H3 | C3 | C2 | H2 | 172.5° | 177.2° |
| H2 | C2 | O2 | HO2 | 113.5° | 59.9° |
