COC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O5 | sing | 1.45Å | 1.45Å | |
| C1 | H2 | sing | 1.09Å | 1.12Å | |
| C1 | H3 | sing | 1.09Å | 1.11Å | |
| C1 | H4 | sing | 1.09Å | 1.12Å | |
| O5 | C6 | sing | 1.34Å | 1.35Å | |
| C6 | O7 | doub | 1.21Å | 1.21Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.54Å | 1.58Å | |
| C8 | C29 | sing | 1.53Å | 1.55Å | |
| C8 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | N12 | sing | 1.49Å | 1.48Å | |
| C10 | C18 | sing | 1.57Å | 1.55Å | |
| C10 | H11 | sing | 1.09Å | 1.12Å | |
| N12 | C14 | sing | 1.47Å | 1.48Å | |
| N12 | C24 | sing | 1.49Å | 1.48Å | |
| C14 | H15 | sing | 1.09Å | 1.12Å | |
| C14 | H16 | sing | 1.09Å | 1.11Å | |
| C14 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | C21 | sing | 1.54Å | 1.54Å | |
| C18 | H19 | sing | 1.09Å | 1.11Å | |
| C18 | H20 | sing | 1.09Å | 1.11Å | |
| C21 | C24 | sing | 1.55Å | 1.55Å | |
| C21 | H22 | sing | 1.09Å | 1.11Å | |
| C21 | H23 | sing | 1.09Å | 1.11Å | |
| C24 | C26 | sing | 1.54Å | 1.57Å | |
| C24 | H25 | sing | 1.09Å | 1.11Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C26 | H27 | sing | 1.09Å | 1.12Å | |
| C26 | H28 | sing | 1.09Å | 1.12Å | |
| C29 | O1 | sing | 1.45Å | 1.46Å | |
| C29 | H30 | sing | 1.09Å | 1.11Å | |
| O1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | O3 | doub | 1.21Å | 1.21Å | |
| C2 | C4 | sing | 1.48Å | 1.52Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | H2 | 118.7° | 109.6° |
| O5 | C1 | H3 | 108.9° | 109.5° |
| O5 | C1 | H4 | 108.9° | 109.5° |
| C1 | O5 | C6 | 118.6° | 120.0° |
| H2 | C1 | H3 | 108.9° | 109.4° |
| H2 | C1 | H4 | 108.9° | 109.4° |
| H3 | C1 | H4 | 101.1° | 109.4° |
| O5 | C6 | O7 | 124.5° | 120.0° |
| O5 | C6 | C8 | 107.2° | 120.0° |
| O7 | C6 | C8 | 128.3° | 120.0° |
| C6 | C8 | C10 | 108.7° | 109.6° |
| C6 | C8 | C29 | 114.3° | 109.6° |
| C6 | C8 | H9 | 105.8° | 109.5° |
| C10 | C8 | C29 | 106.7° | 109.0° |
| C10 | C8 | H9 | 113.6° | 109.6° |
| C8 | C10 | N12 | 106.6° | 107.2° |
| C8 | C10 | C18 | 114.6° | 107.6° |
| C8 | C10 | H11 | 107.1° | 112.8° |
| C29 | C8 | H9 | 107.9° | 109.6° |
| C8 | C29 | C26 | 112.9° | 109.7° |
| C8 | C29 | O1 | 110.1° | 109.4° |
| C8 | C29 | H30 | 107.3° | 109.4° |
| N12 | C10 | C18 | 106.6° | 103.8° |
| N12 | C10 | H11 | 115.1° | 112.8° |
| C10 | N12 | C14 | 113.3° | 106.7° |
| C10 | N12 | C24 | 100.1° | 103.5° |
| C18 | C10 | H11 | 107.1° | 112.2° |
| C10 | C18 | C21 | 103.6° | 104.7° |
| C10 | C18 | H19 | 114.4° | 110.7° |
| C10 | C18 | H20 | 114.4° | 110.2° |
| C14 | N12 | C24 | 113.3° | 106.3° |
| N12 | C14 | H15 | 113.3° | 109.5° |
| N12 | C14 | H16 | 110.8° | 109.5° |
| N12 | C14 | H17 | 110.8° | 109.5° |
| N12 | C24 | C21 | 106.5° | 104.8° |
| N12 | C24 | C26 | 106.4° | 107.3° |
| N12 | C24 | H25 | 114.2° | 112.2° |
| H15 | C14 | H16 | 110.8° | 109.4° |
| H15 | C14 | H17 | 110.8° | 109.4° |
| H16 | C14 | H17 | 99.6° | 109.5° |
| C21 | C18 | H19 | 114.5° | 110.4° |
| C21 | C18 | H20 | 114.4° | 110.4° |
| C18 | C21 | C24 | 103.4° | 104.8° |
| C18 | C21 | H22 | 114.5° | 110.4° |
| C18 | C21 | H23 | 114.6° | 110.4° |
| H19 | C18 | H20 | 96.1° | 110.4° |
| C24 | C21 | H22 | 114.5° | 110.4° |
| C24 | C21 | H23 | 114.5° | 110.4° |
| C21 | C24 | C26 | 112.0° | 107.8° |
| C21 | C24 | H25 | 108.9° | 112.2° |
| H22 | C21 | H23 | 96.0° | 110.3° |
| C26 | C24 | H25 | 108.9° | 112.1° |
| C24 | C26 | C29 | 110.1° | 108.9° |
| C24 | C26 | H27 | 112.0° | 109.6° |
| C24 | C26 | H28 | 112.0° | 109.6° |
| C29 | C26 | H27 | 112.0° | 109.6° |
| C29 | C26 | H28 | 112.0° | 109.6° |
| C26 | C29 | O1 | 111.2° | 109.4° |
| C26 | C29 | H30 | 106.1° | 109.5° |
| H27 | C26 | H28 | 98.4° | 109.6° |
| O1 | C29 | H30 | 109.1° | 109.4° |
| C29 | O1 | C2 | 120.3° | 120.0° |
| O1 | C2 | O3 | 124.2° | 120.0° |
| O1 | C2 | C4 | 111.3° | 120.0° |
| O3 | C2 | C4 | 124.5° | 120.0° |
| C2 | C4 | C5 | 118.7° | 120.1° |
| C2 | C4 | C13 | 121.8° | 120.1° |
| C5 | C4 | C13 | 119.5° | 119.7° |
| C4 | C5 | C7 | 119.1° | 119.8° |
| C4 | C5 | H6 | 120.6° | 120.1° |
| C4 | C13 | C11 | 120.0° | 119.8° |
| C4 | C13 | H14 | 119.3° | 120.1° |
| C7 | C5 | H6 | 120.3° | 120.0° |
| C5 | C7 | C9 | 120.8° | 120.2° |
| C5 | C7 | H8 | 121.3° | 119.9° |
| C9 | C7 | H8 | 117.9° | 120.0° |
| C7 | C9 | C11 | 120.4° | 120.3° |
| C7 | C9 | H10 | 119.1° | 119.9° |
| C11 | C9 | H10 | 120.5° | 119.8° |
| C9 | C11 | C13 | 120.2° | 120.2° |
| C9 | C11 | H12 | 119.1° | 119.9° |
| C13 | C11 | H12 | 120.7° | 119.9° |
| C11 | C13 | H14 | 120.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | H2 | H3 | 125.3° | 120.0° |
| O5 | C1 | H2 | H4 | 125.3° | 120.1° |
| O5 | C1 | H3 | H4 | 114.6° | 120.0° |
| C1 | O5 | C6 | O7 | 27.8° | 0.1° |
| C1 | O5 | C6 | C8 | 152.5° | 180.0° |
| H2 | C1 | H3 | H4 | 114.6° | 119.9° |
| H2 | C1 | O5 | C6 | 180.0° | 59.9° |
| H3 | C1 | O5 | C6 | 54.7° | 60.1° |
| H4 | C1 | O5 | C6 | 54.7° | 180.0° |
| O5 | C6 | O7 | C8 | 179.6° | 179.9° |
| O5 | C6 | C8 | C10 | 125.0° | 179.7° |
| O5 | C6 | C8 | C29 | 116.0° | 60.2° |
| O5 | C6 | C8 | H9 | 2.6° | 60.1° |
| O7 | C6 | C8 | C10 | 54.6° | 0.2° |
| O7 | C6 | C8 | C29 | 64.4° | 119.8° |
| O7 | C6 | C8 | H9 | 177.0° | 120.0° |
| C6 | C8 | C10 | C29 | 123.7° | 119.9° |
| C6 | C8 | C10 | H9 | 117.5° | 120.2° |
| C6 | C8 | C29 | H9 | 117.4° | 120.2° |
| C6 | C8 | C10 | N12 | 58.3° | 55.9° |
| C6 | C8 | C10 | C18 | 176.0° | 167.0° |
| C6 | C8 | C10 | H11 | 65.3° | 68.8° |
| C6 | C8 | C29 | C26 | 72.6° | 65.8° |
| C6 | C8 | C29 | O1 | 52.2° | 54.2° |
| C6 | C8 | C29 | H30 | 170.8° | 174.1° |
| C10 | C8 | C29 | H9 | 122.4° | 119.9° |
| C8 | C10 | N12 | C18 | 122.9° | 113.6° |
| C8 | C10 | N12 | H11 | 118.5° | 124.7° |
| C8 | C10 | C18 | H11 | 118.6° | 124.6° |
| C8 | C10 | N12 | C14 | 158.8° | 175.6° |
| C8 | C10 | N12 | C24 | 80.3° | 72.4° |
| C8 | C10 | C18 | C21 | 91.6° | 88.5° |
| C8 | C10 | C18 | H19 | 143.1° | 30.4° |
| C8 | C10 | C18 | H20 | 33.6° | 152.8° |
| C10 | C8 | C29 | C26 | 47.5° | 54.1° |
| C10 | C8 | C29 | O1 | 172.4° | 174.1° |
| C10 | C8 | C29 | H30 | 69.0° | 66.0° |
| C29 | C8 | C10 | N12 | 65.4° | 64.0° |
| C29 | C8 | C10 | C18 | 52.2° | 47.1° |
| C29 | C8 | C10 | H11 | 170.9° | 171.3° |
| C8 | C29 | C26 | C24 | 46.4° | 54.0° |
| C8 | C29 | C26 | O1 | 124.3° | 120.0° |
| C8 | C29 | C26 | H30 | 117.2° | 120.1° |
| C8 | C29 | C26 | H27 | 78.9° | 173.9° |
| C8 | C29 | C26 | H28 | 171.7° | 65.8° |
| C8 | C29 | O1 | H30 | 117.5° | 119.9° |
| C8 | C29 | O1 | C2 | 75.9° | 150.0° |
| H9 | C8 | C10 | N12 | 175.8° | 176.1° |
| H9 | C8 | C10 | C18 | 66.5° | 72.8° |
| H9 | C8 | C10 | H11 | 52.2° | 51.4° |
| H9 | C8 | C29 | C26 | 170.0° | 173.9° |
| H9 | C8 | C29 | O1 | 65.1° | 66.0° |
| H9 | C8 | C29 | H30 | 53.5° | 53.9° |
| N12 | C10 | C18 | H11 | 123.7° | 122.0° |
| C10 | N12 | C14 | C24 | 113.1° | 110.0° |
| C10 | N12 | C14 | H15 | 180.0° | 180.0° |
| C10 | N12 | C14 | H16 | 54.8° | 60.0° |
| C10 | N12 | C14 | H17 | 54.7° | 60.0° |
| N12 | C10 | C18 | C21 | 26.1° | 24.8° |
| N12 | C10 | C18 | H19 | 99.2° | 143.7° |
| N12 | C10 | C18 | H20 | 151.3° | 93.9° |
| C10 | N12 | C24 | C21 | 43.1° | 41.9° |
| C10 | N12 | C24 | C26 | 76.5° | 72.5° |
| C10 | N12 | C24 | H25 | 163.3° | 163.9° |
| C18 | C10 | N12 | C14 | 78.3° | 70.7° |
| C18 | C10 | N12 | C24 | 42.6° | 41.2° |
| C10 | C18 | C21 | H19 | 125.3° | 119.1° |
| C10 | C18 | C21 | H20 | 125.2° | 118.6° |
| C10 | C18 | H19 | H20 | 120.3° | 122.3° |
| C10 | C18 | C21 | C24 | 0.8° | 0.3° |
| C10 | C18 | C21 | H22 | 124.5° | 119.2° |
| C10 | C18 | C21 | H23 | 126.0° | 118.6° |
| H11 | C10 | N12 | C14 | 40.3° | 50.9° |
| H11 | C10 | N12 | C24 | 161.2° | 162.9° |
| H11 | C10 | C18 | C21 | 149.7° | 146.9° |
| H11 | C10 | C18 | H19 | 24.5° | 94.2° |
| H11 | C10 | C18 | H20 | 85.0° | 28.2° |
| N12 | C14 | H15 | H16 | 125.2° | 120.0° |
| N12 | C14 | H15 | H17 | 125.3° | 120.0° |
| N12 | C14 | H16 | H17 | 116.7° | 120.1° |
| C14 | N12 | C24 | C21 | 77.8° | 70.4° |
| C14 | N12 | C24 | C26 | 162.6° | 175.2° |
| C14 | N12 | C24 | H25 | 42.4° | 51.6° |
| C24 | N12 | C14 | H15 | 66.9° | 70.0° |
| C24 | N12 | C14 | H16 | 167.9° | 170.0° |
| C24 | N12 | C14 | H17 | 58.4° | 50.0° |
| N12 | C24 | C21 | C18 | 27.3° | 25.5° |
| N12 | C24 | C21 | C26 | 116.0° | 114.0° |
| N12 | C24 | C21 | H25 | 123.6° | 122.0° |
| N12 | C24 | C21 | H22 | 98.0° | 144.4° |
| N12 | C24 | C21 | H23 | 152.6° | 93.4° |
| N12 | C24 | C26 | H25 | 123.5° | 123.7° |
| N12 | C24 | C26 | C29 | 60.8° | 64.1° |
| N12 | C24 | C26 | H27 | 64.4° | 176.0° |
| N12 | C24 | C26 | H28 | 173.9° | 55.8° |
| H15 | C14 | H16 | H17 | 116.7° | 119.9° |
| C21 | C18 | H19 | H20 | 120.3° | 122.3° |
| C18 | C21 | C24 | H22 | 125.3° | 118.9° |
| C18 | C21 | C24 | H23 | 125.3° | 118.9° |
| C18 | C21 | H22 | H23 | 120.5° | 122.3° |
| C18 | C21 | C24 | C26 | 88.7° | 88.6° |
| C18 | C21 | C24 | H25 | 150.9° | 147.5° |
| H19 | C18 | C21 | C24 | 126.0° | 118.9° |
| H19 | C18 | C21 | H22 | 0.8° | 0.0° |
| H19 | C18 | C21 | H23 | 108.8° | 122.3° |
| H20 | C18 | C21 | C24 | 124.5° | 118.8° |
| H20 | C18 | C21 | H22 | 110.3° | 122.3° |
| H20 | C18 | C21 | H23 | 0.7° | 0.0° |
| C24 | C21 | H22 | H23 | 120.3° | 122.3° |
| C21 | C24 | C26 | H25 | 120.5° | 124.0° |
| C21 | C24 | C26 | C29 | 55.2° | 48.3° |
| C21 | C24 | C26 | H27 | 179.6° | 71.6° |
| C21 | C24 | C26 | H28 | 70.1° | 168.1° |
| H22 | C21 | C24 | C26 | 146.1° | 30.3° |
| H22 | C21 | C24 | H25 | 25.6° | 93.6° |
| H23 | C21 | C24 | C26 | 36.6° | 152.6° |
| H23 | C21 | C24 | H25 | 83.9° | 28.6° |
| C24 | C26 | C29 | H27 | 125.3° | 119.9° |
| C24 | C26 | C29 | H28 | 125.3° | 119.8° |
| C24 | C26 | H27 | H28 | 117.9° | 120.3° |
| C24 | C26 | C29 | O1 | 170.7° | 174.0° |
| C24 | C26 | C29 | H30 | 70.8° | 66.1° |
| H25 | C24 | C26 | C29 | 175.7° | 172.2° |
| H25 | C24 | C26 | H27 | 59.1° | 52.4° |
| H25 | C24 | C26 | H28 | 50.4° | 67.9° |
| C29 | C26 | H27 | H28 | 117.9° | 120.3° |
| C26 | C29 | O1 | H30 | 116.7° | 119.9° |
| C26 | C29 | O1 | C2 | 158.2° | 89.8° |
| H27 | C26 | C29 | O1 | 45.4° | 66.1° |
| H27 | C26 | C29 | H30 | 163.9° | 53.8° |
| H28 | C26 | C29 | O1 | 64.0° | 54.2° |
| H28 | C26 | C29 | H30 | 54.5° | 174.1° |
| C29 | O1 | C2 | O3 | 11.9° | 0.0° |
| C29 | O1 | C2 | C4 | 167.1° | 180.0° |
| H30 | C29 | O1 | C2 | 41.5° | 30.1° |
| O1 | C2 | O3 | C4 | 178.8° | 180.0° |
| O1 | C2 | C4 | C5 | 167.2° | 180.0° |
| O1 | C2 | C4 | C13 | 12.7° | 0.3° |
| O3 | C2 | C4 | C5 | 11.8° | 0.0° |
| O3 | C2 | C4 | C13 | 168.4° | 179.8° |
| C2 | C4 | C5 | C13 | 179.8° | 179.7° |
| C2 | C4 | C5 | C7 | 179.7° | 180.0° |
| C2 | C4 | C5 | H6 | 0.3° | 0.0° |
| C2 | C4 | C13 | C11 | 179.7° | 179.8° |
| C2 | C4 | C13 | H14 | 0.4° | 0.3° |
| C4 | C5 | C7 | H6 | 180.0° | 180.0° |
| C4 | C5 | C7 | C9 | 0.1° | 0.0° |
| C4 | C5 | C7 | H8 | 179.9° | 180.0° |
| C5 | C4 | C13 | C11 | 0.2° | 0.5° |
| C5 | C4 | C13 | H14 | 179.8° | 180.0° |
| C13 | C4 | C5 | C7 | 0.1° | 0.2° |
| C13 | C4 | C5 | H6 | 179.9° | 179.8° |
| C4 | C13 | C11 | C9 | 0.0° | 0.4° |
| C4 | C13 | C11 | H14 | 180.0° | 179.5° |
| C4 | C13 | C11 | H12 | 179.9° | 179.7° |
| C5 | C7 | C9 | H8 | 180.0° | 180.0° |
| C5 | C7 | C9 | C11 | 0.2° | 0.0° |
| C5 | C7 | C9 | H10 | 179.8° | 180.0° |
| H6 | C5 | C7 | C9 | 179.9° | 180.0° |
| H6 | C5 | C7 | H8 | 0.1° | 0.0° |
| C7 | C9 | C11 | H10 | 180.0° | 180.0° |
| C7 | C9 | C11 | C13 | 0.2° | 0.2° |
| C7 | C9 | C11 | H12 | 179.9° | 179.9° |
| H8 | C7 | C9 | C11 | 179.8° | 180.0° |
| H8 | C7 | C9 | H10 | 0.2° | 0.0° |
| C9 | C11 | C13 | H12 | 180.0° | 179.9° |
| C9 | C11 | C13 | H14 | 180.0° | 179.9° |
| H10 | C9 | C11 | C13 | 179.9° | 179.8° |
| H10 | C9 | C11 | H12 | 0.1° | 0.1° |
| H12 | C11 | C13 | H14 | 0.1° | 0.2° |
