51C
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 | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | O | sing | 1.43Å | 1.42Å | |
| O | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C7 | C13 | sing | 1.51Å | 1.56Å | |
| C8 | O1 | sing | 1.36Å | 1.44Å | |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.51Å | 1.55Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | O5 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | O4 | sing | 1.43Å | 1.42Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| O5 | H27 | sing | 0.97Å | 0.95Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.9° | 109.4° |
| C | C1 | H8 | 108.4° | 109.5° |
| C | C1 | H9 | 108.3° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H5 | 109.4° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.4° |
| C1 | C2 | H10 | 108.8° | 109.5° |
| C1 | C2 | H11 | 108.8° | 109.5° |
| C2 | C1 | H8 | 108.4° | 109.5° |
| C2 | C1 | H9 | 108.4° | 109.5° |
| C2 | C3 | C4 | 114.5° | 109.4° |
| C2 | C3 | H12 | 108.2° | 109.4° |
| C2 | C3 | H13 | 108.2° | 109.4° |
| C3 | C2 | H10 | 108.8° | 109.5° |
| C3 | C2 | H11 | 108.8° | 109.4° |
| C3 | C4 | C5 | 113.7° | 109.5° |
| C3 | C4 | H15 | 108.4° | 109.5° |
| C3 | C4 | H14 | 108.4° | 109.5° |
| C4 | C3 | H12 | 108.2° | 109.5° |
| C4 | C3 | H13 | 108.2° | 109.5° |
| C4 | C5 | C6 | 112.1° | 109.5° |
| C5 | C4 | H15 | 108.4° | 109.5° |
| C5 | C4 | H14 | 108.4° | 109.5° |
| C4 | C5 | H17 | 108.8° | 109.5° |
| C4 | C5 | H16 | 108.8° | 109.5° |
| C5 | C6 | O | 106.9° | 109.5° |
| C6 | C5 | H17 | 108.8° | 109.5° |
| C6 | C5 | H16 | 108.8° | 109.4° |
| C5 | C6 | H19 | 110.1° | 109.4° |
| C5 | C6 | H18 | 110.1° | 109.4° |
| C6 | O | C7 | 115.1° | 114.0° |
| O | C6 | H19 | 110.1° | 109.5° |
| O | C6 | H18 | 110.1° | 109.5° |
| O | C7 | C8 | 102.4° | 109.5° |
| O | C7 | C13 | 107.7° | 109.5° |
| O | C7 | H | 110.4° | 109.6° |
| C8 | C7 | C13 | 118.3° | 109.2° |
| C7 | C8 | O1 | 113.4° | 111.1° |
| C8 | C7 | H | 109.2° | 109.5° |
| C7 | C8 | H21 | 108.5° | 109.1° |
| C7 | C8 | H20 | 108.5° | 109.2° |
| C7 | C13 | C12 | 115.3° | 112.8° |
| C7 | C13 | O5 | 105.5° | 108.8° |
| C13 | C7 | H | 108.6° | 109.5° |
| C7 | C13 | H4 | 108.0° | 108.8° |
| C8 | O1 | C9 | 116.9° | 118.0° |
| O1 | C8 | H21 | 108.4° | 109.1° |
| O1 | C8 | H20 | 108.5° | 109.2° |
| O1 | C9 | C10 | 103.0° | 109.9° |
| O1 | C9 | C11 | 108.0° | 107.5° |
| O1 | C9 | H1 | 112.1° | 109.9° |
| C10 | C9 | C11 | 112.5° | 109.8° |
| C9 | C10 | O2 | 110.7° | 109.5° |
| C10 | C9 | H1 | 110.8° | 109.9° |
| C9 | C10 | H23 | 109.2° | 109.5° |
| C9 | C10 | H22 | 109.2° | 109.5° |
| C9 | C11 | C12 | 115.9° | 111.3° |
| C9 | C11 | O3 | 104.8° | 109.1° |
| C11 | C9 | H1 | 110.3° | 109.9° |
| C9 | C11 | H2 | 108.6° | 109.1° |
| C12 | C13 | O5 | 109.8° | 108.9° |
| C13 | C12 | C11 | 114.2° | 111.7° |
| C13 | C12 | O4 | 109.3° | 109.0° |
| C13 | C12 | H3 | 107.8° | 109.0° |
| C12 | C13 | H4 | 108.4° | 108.8° |
| C13 | O5 | H27 | 109.5° | 114.0° |
| O5 | C13 | H4 | 109.7° | 108.7° |
| C11 | C12 | O4 | 108.5° | 109.1° |
| C12 | C11 | O3 | 108.4° | 109.1° |
| C12 | C11 | H2 | 108.8° | 109.1° |
| C11 | C12 | H3 | 107.8° | 109.0° |
| C12 | O4 | H26 | 109.5° | 114.0° |
| O4 | C12 | H3 | 109.2° | 109.0° |
| O2 | C10 | H23 | 109.2° | 109.5° |
| O2 | C10 | H22 | 109.2° | 109.5° |
| C10 | O2 | H24 | 109.5° | 114.0° |
| C11 | O3 | H25 | 109.5° | 114.0° |
| O3 | C11 | H2 | 110.3° | 109.1° |
| H15 | C4 | H14 | 109.5° | 109.5° |
| H17 | C5 | H16 | 109.5° | 109.4° |
| H19 | C6 | H18 | 109.5° | 109.5° |
| H21 | C8 | H20 | 109.5° | 109.1° |
| H23 | C10 | H22 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H7 | C | H5 | 109.5° | 109.4° |
| H7 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H8 | 120.7° | 120.0° |
| C | C1 | C2 | H9 | 120.6° | 120.0° |
| C | C1 | C2 | C3 | 160.5° | 180.0° |
| C | C1 | C2 | H10 | 40.1° | 60.0° |
| C | C1 | C2 | H11 | 79.1° | 60.1° |
| C | C1 | H8 | H9 | 118.0° | 120.0° |
| C1 | C | H7 | H5 | 120.0° | 119.9° |
| C1 | C | H7 | H6 | 120.0° | 120.1° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 120.4° | 120.1° |
| C1 | C2 | C3 | H11 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 150.6° | 180.0° |
| C1 | C2 | C3 | H12 | 29.9° | 60.0° |
| C1 | C2 | C3 | H13 | 88.6° | 60.0° |
| C1 | C2 | H10 | H11 | 118.8° | 120.1° |
| C2 | C1 | H8 | H9 | 118.0° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H5 | 60.0° | 180.0° |
| C2 | C1 | C | H6 | 60.0° | 60.0° |
| C2 | C3 | C4 | H12 | 120.7° | 120.0° |
| C2 | C3 | C4 | H13 | 120.7° | 119.9° |
| C2 | C3 | C4 | C5 | 173.5° | 180.0° |
| C2 | C3 | C4 | H15 | 52.9° | 60.0° |
| C2 | C3 | C4 | H14 | 65.9° | 60.0° |
| C2 | C3 | H12 | H13 | 117.7° | 119.9° |
| C3 | C2 | H10 | H11 | 118.7° | 119.9° |
| C3 | C2 | C1 | H8 | 78.9° | 60.0° |
| C3 | C2 | C1 | H9 | 39.8° | 60.0° |
| C3 | C4 | C5 | H15 | 120.6° | 120.0° |
| C3 | C4 | C5 | H14 | 120.6° | 120.0° |
| C3 | C4 | C5 | C6 | 146.4° | 180.0° |
| C3 | C4 | H15 | H14 | 118.0° | 120.0° |
| C3 | C4 | C5 | H17 | 93.2° | 60.0° |
| C3 | C4 | C5 | H16 | 26.0° | 60.0° |
| C4 | C3 | H12 | H13 | 117.7° | 120.1° |
| C4 | C3 | C2 | H10 | 89.0° | 59.9° |
| C4 | C3 | C2 | H11 | 30.2° | 60.0° |
| C4 | C5 | C6 | H17 | 120.4° | 120.1° |
| C4 | C5 | C6 | H16 | 120.4° | 120.0° |
| C4 | C5 | C6 | O | 36.3° | 180.0° |
| C5 | C4 | H15 | H14 | 118.1° | 120.0° |
| C4 | C5 | H17 | H16 | 118.8° | 120.0° |
| C4 | C5 | C6 | H19 | 155.9° | 60.0° |
| C4 | C5 | C6 | H18 | 83.3° | 60.0° |
| C5 | C4 | C3 | H12 | 65.7° | 60.0° |
| C5 | C4 | C3 | H13 | 52.8° | 60.1° |
| C5 | C6 | O | H19 | 119.6° | 120.0° |
| C5 | C6 | O | H18 | 119.6° | 120.0° |
| C5 | C6 | O | C7 | 162.9° | 180.0° |
| C6 | C5 | C4 | H15 | 25.8° | 60.0° |
| C6 | C5 | C4 | H14 | 93.0° | 60.0° |
| C6 | C5 | H17 | H16 | 118.8° | 119.9° |
| C5 | C6 | H19 | H18 | 121.2° | 119.9° |
| C6 | O | C7 | C8 | 153.4° | 90.0° |
| C6 | O | C7 | C13 | 81.1° | 150.3° |
| O | C6 | C5 | H17 | 84.1° | 59.9° |
| O | C6 | C5 | H16 | 156.7° | 60.0° |
| O | C6 | H19 | H18 | 121.2° | 120.0° |
| C6 | O | C7 | H | 37.2° | 30.1° |
| O | C7 | C8 | C13 | 118.1° | 119.9° |
| O | C7 | C8 | H | 117.0° | 120.2° |
| O | C7 | C13 | H | 119.5° | 120.2° |
| O | C7 | C8 | O1 | 96.0° | 165.4° |
| O | C7 | C13 | C12 | 39.4° | 147.8° |
| O | C7 | C13 | O5 | 160.8° | 26.9° |
| C7 | O | C6 | H19 | 77.5° | 60.0° |
| C7 | O | C6 | H18 | 43.3° | 60.0° |
| O | C7 | C8 | H21 | 143.5° | 45.0° |
| O | C7 | C8 | H20 | 24.6° | 74.1° |
| O | C7 | C13 | H4 | 82.0° | 91.4° |
| C8 | C7 | C13 | H | 125.2° | 119.9° |
| C7 | C8 | O1 | H21 | 120.6° | 120.4° |
| C7 | C8 | O1 | H20 | 120.6° | 120.4° |
| C7 | C8 | O1 | C9 | 60.0° | 61.9° |
| C8 | C7 | C13 | C12 | 75.9° | 92.3° |
| C8 | C7 | C13 | O5 | 45.4° | 146.8° |
| C7 | C8 | H21 | H20 | 118.2° | 119.2° |
| C8 | C7 | C13 | H4 | 162.7° | 28.5° |
| C13 | C7 | C8 | O1 | 22.2° | 74.7° |
| C7 | C13 | C12 | O5 | 119.0° | 120.9° |
| C7 | C13 | C12 | H4 | 121.2° | 120.9° |
| C7 | C13 | O5 | H4 | 116.1° | 118.4° |
| C7 | C13 | C12 | C11 | 69.1° | 41.6° |
| C7 | C13 | C12 | O4 | 169.2° | 79.0° |
| C13 | C7 | C8 | H21 | 98.4° | 164.9° |
| C13 | C7 | C8 | H20 | 142.8° | 45.8° |
| C7 | C13 | O5 | H27 | 180.0° | 180.0° |
| C7 | C13 | C12 | H3 | 50.7° | 162.1° |
| C8 | O1 | C9 | C10 | 142.2° | 156.9° |
| C8 | O1 | C9 | C11 | 98.7° | 83.7° |
| O1 | C8 | C7 | H | 147.0° | 45.2° |
| O1 | C8 | H21 | H20 | 118.2° | 119.2° |
| C8 | O1 | C9 | H1 | 23.0° | 35.9° |
| O1 | C9 | C10 | C11 | 116.0° | 118.0° |
| O1 | C9 | C10 | H1 | 120.0° | 121.0° |
| O1 | C9 | C11 | H1 | 122.7° | 119.5° |
| O1 | C9 | C11 | C12 | 70.4° | 94.5° |
| O1 | C9 | C10 | O2 | 50.8° | 65.0° |
| O1 | C9 | C11 | O3 | 170.3° | 145.0° |
| C9 | O1 | C8 | H21 | 179.4° | 177.7° |
| C9 | O1 | C8 | H20 | 60.6° | 58.5° |
| O1 | C9 | C10 | H23 | 69.4° | 175.0° |
| O1 | C9 | C10 | H22 | 171.0° | 55.0° |
| O1 | C9 | C11 | H2 | 52.4° | 25.9° |
| C10 | C9 | C11 | H1 | 124.3° | 121.0° |
| C10 | C9 | C11 | C12 | 176.6° | 146.0° |
| C9 | C10 | O2 | H23 | 120.2° | 120.0° |
| C9 | C10 | O2 | H22 | 120.2° | 120.0° |
| C10 | C9 | C11 | O3 | 57.3° | 25.5° |
| C9 | C10 | H23 | H22 | 119.4° | 120.0° |
| C10 | C9 | C11 | H2 | 60.6° | 93.6° |
| C9 | C10 | O2 | H24 | 180.0° | 180.0° |
| C9 | C11 | C12 | C13 | 54.5° | 40.7° |
| C9 | C11 | C12 | O3 | 117.4° | 120.5° |
| C9 | C11 | C12 | H2 | 122.6° | 120.4° |
| C9 | C11 | C12 | O4 | 176.7° | 161.3° |
| C11 | C9 | C10 | O2 | 65.2° | 177.0° |
| C9 | C11 | O3 | H2 | 116.7° | 119.1° |
| C9 | C11 | O3 | H25 | 180.0° | 60.0° |
| C11 | C9 | C10 | H23 | 174.6° | 57.0° |
| C11 | C9 | C10 | H22 | 55.0° | 63.0° |
| C9 | C11 | C12 | H3 | 65.2° | 79.7° |
| C12 | C13 | O5 | H4 | 119.1° | 118.4° |
| C13 | C12 | C11 | O4 | 122.2° | 120.6° |
| C13 | C12 | C11 | H3 | 119.7° | 120.5° |
| C13 | C12 | O4 | H3 | 117.7° | 118.9° |
| C13 | C12 | C11 | O3 | 171.9° | 161.2° |
| C13 | C12 | O4 | H26 | 180.0° | 177.9° |
| C12 | C13 | C7 | H | 158.9° | 27.6° |
| C12 | C13 | O5 | H27 | 55.2° | 56.7° |
| C13 | C12 | C11 | H2 | 68.1° | 79.6° |
| O5 | C13 | C12 | C11 | 49.9° | 162.5° |
| O5 | C13 | C12 | O4 | 71.9° | 41.9° |
| O5 | C13 | C7 | H | 79.8° | 93.3° |
| O5 | C13 | C12 | H3 | 169.6° | 77.0° |
| C11 | C12 | O4 | H3 | 117.2° | 119.0° |
| C12 | C11 | O3 | H2 | 119.0° | 119.1° |
| C12 | C11 | O3 | H25 | 55.7° | 178.2° |
| C11 | C12 | O4 | H26 | 54.9° | 59.9° |
| C12 | C11 | C9 | H1 | 52.4° | 25.0° |
| C11 | C12 | C13 | H4 | 169.8° | 79.2° |
| O4 | C12 | C11 | O3 | 65.9° | 78.2° |
| O4 | C12 | C11 | H2 | 54.0° | 40.9° |
| O4 | C12 | C13 | H4 | 48.0° | 160.2° |
| O2 | C10 | C9 | H1 | 170.9° | 56.0° |
| O2 | C10 | H23 | H22 | 119.5° | 120.0° |
| O3 | C11 | C9 | H1 | 67.0° | 95.5° |
| O3 | C11 | C12 | H3 | 52.2° | 40.8° |
| H25 | O3 | C11 | H2 | 63.3° | 59.1° |
| H15 | C4 | C5 | H17 | 146.2° | 60.0° |
| H15 | C4 | C5 | H16 | 94.6° | 180.0° |
| H15 | C4 | C3 | H12 | 173.6° | 179.9° |
| H15 | C4 | C3 | H13 | 67.9° | 60.0° |
| H14 | C4 | C5 | H17 | 27.4° | 180.0° |
| H14 | C4 | C5 | H16 | 146.6° | 60.0° |
| H14 | C4 | C3 | H12 | 54.9° | 59.9° |
| H14 | C4 | C3 | H13 | 173.4° | 179.9° |
| H17 | C5 | C6 | H19 | 35.5° | 180.0° |
| H17 | C5 | C6 | H18 | 156.3° | 60.1° |
| H16 | C5 | C6 | H19 | 83.7° | 60.0° |
| H16 | C5 | C6 | H18 | 37.1° | 180.0° |
| H26 | O4 | C12 | H3 | 62.3° | 59.0° |
| H | C7 | C8 | H21 | 26.5° | 75.1° |
| H | C7 | C8 | H20 | 92.4° | 165.7° |
| H | C7 | C13 | H4 | 37.5° | 148.4° |
| H1 | C9 | C10 | H23 | 50.7° | 64.0° |
| H1 | C9 | C10 | H22 | 69.0° | 176.0° |
| H1 | C9 | C11 | H2 | 175.2° | 145.4° |
| H27 | O5 | C13 | H4 | 63.9° | 61.7° |
| H23 | C10 | O2 | H24 | 59.8° | 60.0° |
| H22 | C10 | O2 | H24 | 59.9° | 60.0° |
| H2 | C11 | C12 | H3 | 172.2° | 159.9° |
| H3 | C12 | C13 | H4 | 70.5° | 41.3° |
| H12 | C3 | C2 | H10 | 150.3° | 180.0° |
| H12 | C3 | C2 | H11 | 90.5° | 60.0° |
| H13 | C3 | C2 | H10 | 31.8° | 60.0° |
| H13 | C3 | C2 | H11 | 151.0° | 180.0° |
| H10 | C2 | C1 | H8 | 160.7° | 180.0° |
| H10 | C2 | C1 | H9 | 80.6° | 60.0° |
| H11 | C2 | C1 | H8 | 41.5° | 59.9° |
| H11 | C2 | C1 | H9 | 160.2° | 180.0° |
| H8 | C1 | C | H7 | 59.3° | 60.0° |
| H8 | C1 | C | H5 | 60.7° | 60.0° |
| H8 | C1 | C | H6 | 179.4° | 180.0° |
| H9 | C1 | C | H7 | 59.4° | 180.0° |
| H9 | C1 | C | H5 | 179.4° | 60.1° |
| H9 | C1 | C | H6 | 60.7° | 59.9° |
| H7 | C | H5 | H6 | 120.0° | 120.0° |
