220
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.23Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | H1 | sing | 1.10Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | H21 | sing | 1.10Å | 0.00Å | |
| C2 | H22 | sing | 1.10Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C3 | H31 | sing | 1.10Å | 0.00Å | |
| C3 | H32 | sing | 1.10Å | 0.00Å | |
| C4 | C5 | sing | 1.51Å | 0.00Å | |
| C4 | H41 | sing | 1.10Å | 0.00Å | |
| C4 | H42 | sing | 1.09Å | 0.00Å | |
| C5 | C6 | doub | 1.35Å | 27.40Å | |
| C5 | H5 | sing | 1.09Å | 0.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C15 | sing | 1.49Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.50Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | doub | 1.34Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | sing | 1.49Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O2 | doub | 1.23Å | 1.44Å | |
| C13 | H13 | sing | 1.10Å | 1.08Å | |
| C14 | O3 | doub | 1.23Å | 28.15Å | |
| C14 | H14 | sing | 1.10Å | 1.08Å | |
| C15 | O4 | doub | 1.23Å | 1.45Å | |
| C15 | H15 | sing | 1.10Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 124.9° |
| O1 | C1 | H1 | 90.0° | 120.3° |
| C2 | C1 | H1 | 90.0° | 114.8° |
| C1 | C2 | C3 | 90.0° | 114.1° |
| C1 | C2 | H21 | 90.0° | 108.1° |
| C1 | C2 | H22 | 90.0° | 106.6° |
| C3 | C2 | H21 | 90.0° | 110.8° |
| C3 | C2 | H22 | 90.0° | 109.4° |
| C2 | C3 | C4 | 90.0° | 112.5° |
| C2 | C3 | H31 | 90.0° | 108.3° |
| C2 | C3 | H32 | 90.0° | 110.1° |
| H21 | C2 | H22 | 90.0° | 107.7° |
| C4 | C3 | H31 | 90.0° | 109.2° |
| C4 | C3 | H32 | 90.0° | 110.0° |
| C3 | C4 | C5 | 90.0° | 110.9° |
| C3 | C4 | H41 | 90.0° | 110.1° |
| C3 | C4 | H42 | 90.0° | 109.0° |
| H31 | C3 | H32 | 90.0° | 106.7° |
| C5 | C4 | H41 | 90.0° | 108.1° |
| C5 | C4 | H42 | 90.0° | 111.9° |
| C4 | C5 | C6 | 90.0° | 127.0° |
| C4 | C5 | H5 | 90.0° | 113.9° |
| H41 | C4 | H42 | 90.0° | 106.9° |
| C6 | C5 | H5 | 90.0° | 119.1° |
| C5 | C6 | C7 | 108.0° | 127.2° |
| C5 | C6 | C15 | 90.2° | 115.3° |
| C7 | C6 | C15 | 114.4° | 117.5° |
| C6 | C7 | C8 | 106.4° | 113.6° |
| C6 | C7 | H71 | 110.5° | 108.5° |
| C6 | C7 | H72 | 111.1° | 111.3° |
| C6 | C15 | O4 | 106.2° | 123.2° |
| C6 | C15 | H15 | 126.9° | 116.1° |
| C8 | C7 | H71 | 110.5° | 108.5° |
| C8 | C7 | H72 | 111.2° | 110.0° |
| C7 | C8 | C9 | 115.1° | 112.7° |
| C7 | C8 | H81 | 107.6° | 110.3° |
| C7 | C8 | H82 | 106.3° | 108.3° |
| H71 | C7 | H72 | 107.2° | 104.6° |
| C9 | C8 | H81 | 107.6° | 112.2° |
| C9 | C8 | H82 | 106.3° | 107.3° |
| C8 | C9 | C10 | 118.4° | 127.0° |
| C8 | C9 | H9 | 120.8° | 113.7° |
| H81 | C8 | H82 | 114.0° | 105.6° |
| C10 | C9 | H9 | 120.8° | 119.3° |
| C9 | C10 | C11 | 115.4° | 127.0° |
| C9 | C10 | C14 | 112.1° | 115.4° |
| C11 | C10 | C14 | 105.5° | 117.6° |
| C10 | C11 | C12 | 115.5° | 113.1° |
| C10 | C11 | H111 | 107.5° | 108.7° |
| C10 | C11 | H112 | 106.1° | 111.0° |
| C10 | C14 | O3 | 105.3° | 123.2° |
| C10 | C14 | H14 | 127.4° | 116.1° |
| C12 | C11 | H111 | 107.5° | 108.9° |
| C12 | C11 | H112 | 106.1° | 109.8° |
| C11 | C12 | C13 | 112.4° | 111.5° |
| C11 | C12 | H121 | 108.5° | 109.6° |
| C11 | C12 | H122 | 107.9° | 111.8° |
| H111 | C11 | H112 | 114.4° | 105.0° |
| C13 | C12 | H121 | 108.5° | 107.0° |
| C13 | C12 | H122 | 107.8° | 109.1° |
| C12 | C13 | O2 | 101.6° | 123.3° |
| C12 | C13 | H13 | 129.2° | 115.8° |
| H121 | C12 | H122 | 111.8° | 107.7° |
| O2 | C13 | H13 | 129.2° | 120.9° |
| O3 | C14 | H14 | 127.4° | 120.7° |
| O4 | C15 | H15 | 126.9° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 90.0° | 178.8° |
| O1 | C1 | C2 | C3 | 90.0° | 3.7° |
| O1 | C1 | C2 | H21 | 90.0° | 120.0° |
| O1 | C1 | C2 | H22 | 90.0° | 124.5° |
| C1 | C2 | C3 | H21 | 90.0° | 122.2° |
| C1 | C2 | C3 | H22 | 90.0° | 119.2° |
| C1 | C2 | H21 | H22 | 90.0° | 114.8° |
| C1 | C2 | C3 | C4 | 90.0° | 179.3° |
| C1 | C2 | C3 | H31 | 90.0° | 60.0° |
| C1 | C2 | C3 | H32 | 90.0° | 56.3° |
| H1 | C1 | C2 | C3 | 90.0° | 175.1° |
| H1 | C1 | C2 | H21 | 90.0° | 61.2° |
| H1 | C1 | C2 | H22 | 90.0° | 54.3° |
| C3 | C2 | H21 | H22 | 90.0° | 119.6° |
| C2 | C3 | C4 | H31 | 90.0° | 120.2° |
| C2 | C3 | C4 | H32 | 90.0° | 123.1° |
| C2 | C3 | H31 | H32 | 90.0° | 118.5° |
| C2 | C3 | C4 | C5 | 90.0° | 179.8° |
| C2 | C3 | C4 | H41 | 90.0° | 60.3° |
| C2 | C3 | C4 | H42 | 90.0° | 56.6° |
| H21 | C2 | C3 | C4 | 90.0° | 57.1° |
| H21 | C2 | C3 | H31 | 90.0° | 177.8° |
| H21 | C2 | C3 | H32 | 90.0° | 65.9° |
| H22 | C2 | C3 | C4 | 90.0° | 61.5° |
| H22 | C2 | C3 | H31 | 90.0° | 59.2° |
| H22 | C2 | C3 | H32 | 90.0° | 175.5° |
| C4 | C3 | H31 | H32 | 90.0° | 118.8° |
| C3 | C4 | C5 | H41 | 90.0° | 120.7° |
| C3 | C4 | C5 | H42 | 90.0° | 121.9° |
| C3 | C4 | H41 | H42 | 90.0° | 118.2° |
| C3 | C4 | C5 | C6 | 90.0° | 119.3° |
| C3 | C4 | C5 | H5 | 90.0° | 60.7° |
| H31 | C3 | C4 | C5 | 90.0° | 60.0° |
| H31 | C3 | C4 | H41 | 90.0° | 179.5° |
| H31 | C3 | C4 | H42 | 90.0° | 63.6° |
| H32 | C3 | C4 | C5 | 90.0° | 56.8° |
| H32 | C3 | C4 | H41 | 90.0° | 62.8° |
| H32 | C3 | C4 | H42 | 90.0° | 179.7° |
| C5 | C4 | H41 | H42 | 90.0° | 120.5° |
| C4 | C5 | C6 | H5 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 2.4° |
| C4 | C5 | C6 | C15 | 90.0° | 179.8° |
| H41 | C4 | C5 | C6 | 90.0° | 120.0° |
| H41 | C4 | C5 | H5 | 90.0° | 60.0° |
| H42 | C4 | C5 | C6 | 90.0° | 2.6° |
| H42 | C4 | C5 | H5 | 90.0° | 177.4° |
| C5 | C6 | C7 | C15 | 98.7° | 177.7° |
| C5 | C6 | C7 | C8 | 45.7° | 89.3° |
| C5 | C6 | C7 | H71 | 74.3° | 150.0° |
| C5 | C6 | C7 | H72 | 166.9° | 35.5° |
| C5 | C6 | C15 | O4 | 47.5° | 179.9° |
| C5 | C6 | C15 | H15 | 132.5° | 0.0° |
| H5 | C5 | C6 | C7 | 90.0° | 177.6° |
| H5 | C5 | C6 | C15 | 90.0° | 0.1° |
| C6 | C7 | C8 | H71 | 120.0° | 120.8° |
| C6 | C7 | C8 | H72 | 121.2° | 125.4° |
| C6 | C7 | H71 | H72 | 121.2° | 118.8° |
| C6 | C7 | C8 | C9 | 143.8° | 179.2° |
| C6 | C7 | C8 | H81 | 23.8° | 52.9° |
| C6 | C7 | C8 | H82 | 98.8° | 62.2° |
| C7 | C6 | C15 | O4 | 157.5° | 2.1° |
| C7 | C6 | C15 | H15 | 22.5° | 178.0° |
| C15 | C6 | C7 | C8 | 144.4° | 93.0° |
| C15 | C6 | C7 | H71 | 24.4° | 27.7° |
| C15 | C6 | C7 | H72 | 94.4° | 142.2° |
| C6 | C15 | O4 | H15 | 180.0° | 179.8° |
| C8 | C7 | H71 | H72 | 121.3° | 117.3° |
| C7 | C8 | C9 | H81 | 120.0° | 125.3° |
| C7 | C8 | C9 | H82 | 117.4° | 119.2° |
| C7 | C8 | H81 | H82 | 117.7° | 116.9° |
| C7 | C8 | C9 | C10 | 100.9° | 125.3° |
| C7 | C8 | C9 | H9 | 79.1° | 55.5° |
| H71 | C7 | C8 | C9 | 96.3° | 60.0° |
| H71 | C7 | C8 | H81 | 143.7° | 173.7° |
| H71 | C7 | C8 | H82 | 21.2° | 58.5° |
| H72 | C7 | C8 | C9 | 22.6° | 53.8° |
| H72 | C7 | C8 | H81 | 97.4° | 72.5° |
| H72 | C7 | C8 | H82 | 140.1° | 172.3° |
| C9 | C8 | H81 | H82 | 117.7° | 116.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.1° |
| C8 | C9 | C10 | C11 | 123.6° | 2.5° |
| C8 | C9 | C10 | C14 | 115.7° | 179.9° |
| H81 | C8 | C9 | C10 | 19.1° | 0.0° |
| H81 | C8 | C9 | H9 | 160.9° | 179.2° |
| H82 | C8 | C9 | C10 | 141.7° | 115.5° |
| H82 | C8 | C9 | H9 | 38.3° | 63.6° |
| C9 | C10 | C11 | C14 | 124.3° | 177.3° |
| C9 | C10 | C11 | C12 | 45.9° | 91.0° |
| C9 | C10 | C11 | H111 | 74.1° | 30.0° |
| C9 | C10 | C11 | H112 | 163.1° | 145.1° |
| C9 | C10 | C14 | O3 | 54.2° | 179.8° |
| C9 | C10 | C14 | H14 | 125.8° | 0.0° |
| H9 | C9 | C10 | C11 | 56.5° | 178.4° |
| H9 | C9 | C10 | C14 | 64.3° | 1.1° |
| C10 | C11 | C12 | H111 | 120.0° | 120.9° |
| C10 | C11 | C12 | H112 | 117.3° | 124.6° |
| C10 | C11 | H111 | H112 | 117.5° | 118.9° |
| C10 | C11 | C12 | C13 | 156.1° | 179.1° |
| C10 | C11 | C12 | H121 | 83.9° | 62.6° |
| C10 | C11 | C12 | H122 | 37.4° | 56.7° |
| C11 | C10 | C14 | O3 | 179.4° | 2.2° |
| C11 | C10 | C14 | H14 | 0.6° | 177.6° |
| C14 | C10 | C11 | C12 | 78.5° | 86.3° |
| C14 | C10 | C11 | H111 | 161.6° | 152.7° |
| C14 | C10 | C11 | H112 | 38.8° | 37.6° |
| C10 | C14 | O3 | H14 | 180.0° | 179.7° |
| C12 | C11 | H111 | H112 | 117.5° | 117.5° |
| C11 | C12 | C13 | H121 | 120.0° | 119.9° |
| C11 | C12 | C13 | H122 | 118.8° | 123.9° |
| C11 | C12 | H121 | H122 | 118.8° | 121.8° |
| C11 | C12 | C13 | O2 | 150.7° | 0.1° |
| C11 | C12 | C13 | H13 | 29.3° | 178.3° |
| H111 | C11 | C12 | C13 | 36.1° | 60.0° |
| H111 | C11 | C12 | H121 | 156.1° | 58.3° |
| H111 | C11 | C12 | H122 | 82.6° | 177.6° |
| H112 | C11 | C12 | C13 | 86.6° | 54.5° |
| H112 | C11 | C12 | H121 | 33.4° | 172.8° |
| H112 | C11 | C12 | H122 | 154.6° | 67.9° |
| C13 | C12 | H121 | H122 | 118.8° | 117.2° |
| C12 | C13 | O2 | H13 | 180.0° | 178.1° |
| H121 | C12 | C13 | O2 | 89.3° | 120.0° |
| H121 | C12 | C13 | H13 | 90.7° | 61.8° |
| H122 | C12 | C13 | O2 | 32.0° | 123.8° |
| H122 | C12 | C13 | H13 | 148.0° | 54.4° |
