E2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.34Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.46Å | 1.47Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C13 | doub | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.54Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H78 | sing | 1.09Å | 1.10Å | |
| C11 | H79 | sing | 1.09Å | 1.10Å | |
| C12 | O12 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.40Å | 1.46Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.31Å | 1.34Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | O21 | doub | 1.21Å | 1.32Å | |
| C20 | O20 | sing | 1.34Å | 1.22Å | |
| O20 | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C1 | C2 | C3 | 115.0° | 109.5° |
| C1 | C2 | H21 | 106.4° | 109.5° |
| C1 | C2 | H22 | 107.6° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| C3 | C2 | H21 | 106.4° | 109.5° |
| C3 | C2 | H22 | 107.7° | 109.5° |
| C2 | C3 | C4 | 113.9° | 109.5° |
| C2 | C3 | H31 | 107.0° | 109.4° |
| C2 | C3 | H32 | 108.0° | 109.5° |
| H21 | C2 | H22 | 114.0° | 109.5° |
| C4 | C3 | H31 | 107.0° | 109.5° |
| C4 | C3 | H32 | 108.0° | 109.5° |
| C3 | C4 | C5 | 114.0° | 109.5° |
| C3 | C4 | H41 | 106.9° | 109.5° |
| C3 | C4 | H42 | 108.0° | 109.5° |
| H31 | C3 | H32 | 113.0° | 109.5° |
| C5 | C4 | H41 | 106.9° | 109.5° |
| C5 | C4 | H42 | 108.0° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C4 | C5 | H51 | 107.4° | 109.5° |
| C4 | C5 | H52 | 108.3° | 109.5° |
| H41 | C4 | H42 | 113.1° | 109.4° |
| C6 | C5 | H51 | 107.5° | 109.5° |
| C6 | C5 | H52 | 108.3° | 109.5° |
| C5 | C6 | O6 | 111.4° | 109.5° |
| C5 | C6 | C7 | 108.7° | 109.5° |
| C5 | C6 | H6 | 110.9° | 109.5° |
| H51 | C5 | H52 | 112.3° | 109.4° |
| O6 | C6 | C7 | 115.2° | 109.5° |
| O6 | C6 | H6 | 103.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 106.8° |
| C7 | C6 | H6 | 106.7° | 109.4° |
| C6 | C7 | C8 | 124.7° | 120.0° |
| C6 | C7 | H7 | 117.7° | 120.0° |
| C8 | C7 | H7 | 117.7° | 120.0° |
| C7 | C8 | C9 | 123.4° | 120.0° |
| C7 | C8 | H8 | 118.3° | 120.0° |
| C9 | C8 | H8 | 118.3° | 120.0° |
| C8 | C9 | C10 | 123.2° | 125.1° |
| C8 | C9 | C13 | 124.2° | 125.2° |
| C10 | C9 | C13 | 112.6° | 109.7° |
| C9 | C10 | C11 | 104.7° | 104.7° |
| C9 | C10 | H101 | 112.1° | 110.7° |
| C9 | C10 | H102 | 111.1° | 110.1° |
| C9 | C13 | C12 | 108.1° | 113.0° |
| C9 | C13 | C14 | 125.8° | 123.5° |
| C11 | C10 | H101 | 112.1° | 110.3° |
| C11 | C10 | H102 | 111.1° | 110.4° |
| C10 | C11 | C12 | 101.8° | 104.2° |
| C10 | C11 | H78 | 113.8° | 110.7° |
| C10 | C11 | H79 | 112.1° | 110.3° |
| H101 | C10 | H102 | 105.9° | 110.4° |
| C12 | C11 | H78 | 113.7° | 110.5° |
| C12 | C11 | H79 | 112.1° | 110.5° |
| C11 | C12 | O12 | 124.5° | 125.8° |
| C11 | C12 | C13 | 111.1° | 108.5° |
| H78 | C11 | H79 | 103.7° | 110.6° |
| O12 | C12 | C13 | 124.4° | 125.8° |
| C12 | C13 | C14 | 126.1° | 123.5° |
| C13 | C14 | C15 | 107.8° | 109.5° |
| C13 | C14 | H141 | 110.4° | 109.5° |
| C13 | C14 | H142 | 110.0° | 109.5° |
| C15 | C14 | H141 | 110.4° | 109.4° |
| C15 | C14 | H142 | 110.1° | 109.5° |
| C14 | C15 | C16 | 125.8° | 120.1° |
| C14 | C15 | H15 | 117.1° | 120.0° |
| H141 | C14 | H142 | 108.2° | 109.4° |
| C16 | C15 | H15 | 117.1° | 120.0° |
| C15 | C16 | C17 | 123.9° | 120.0° |
| C15 | C16 | H16 | 118.0° | 120.0° |
| C17 | C16 | H16 | 118.0° | 120.0° |
| C16 | C17 | C18 | 107.3° | 109.5° |
| C16 | C17 | H171 | 110.7° | 109.5° |
| C16 | C17 | H172 | 110.2° | 109.5° |
| C18 | C17 | H171 | 110.7° | 109.4° |
| C18 | C17 | H172 | 110.2° | 109.4° |
| C17 | C18 | C19 | 112.7° | 109.5° |
| C17 | C18 | H181 | 107.7° | 109.5° |
| C17 | C18 | H182 | 108.4° | 109.5° |
| H171 | C17 | H172 | 107.8° | 109.4° |
| C19 | C18 | H181 | 107.7° | 109.4° |
| C19 | C18 | H182 | 108.4° | 109.5° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C18 | C19 | H191 | 107.8° | 109.4° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| H181 | C18 | H182 | 112.0° | 109.5° |
| C20 | C19 | H191 | 107.7° | 109.5° |
| C20 | C19 | H192 | 108.5° | 109.5° |
| C19 | C20 | O21 | 115.3° | 120.0° |
| C19 | C20 | O20 | 124.4° | 120.0° |
| H191 | C19 | H192 | 111.9° | 109.5° |
| O21 | C20 | O20 | 120.4° | 120.0° |
| C20 | O20 | HXT | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H13 | H11 | 120.0° | 120.1° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 117.5° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 118.4° | 120.0° |
| C1 | C2 | C3 | C4 | 85.0° | 180.0° |
| C1 | C2 | C3 | H31 | 33.0° | 60.0° |
| C1 | C2 | C3 | H32 | 154.9° | 60.0° |
| H13 | C1 | H11 | H12 | 120.0° | 119.9° |
| H13 | C1 | C2 | C3 | 157.7° | 180.0° |
| H13 | C1 | C2 | H21 | 84.8° | 60.1° |
| H13 | C1 | C2 | H22 | 37.7° | 59.9° |
| H11 | C1 | C2 | C3 | 82.3° | 60.0° |
| H11 | C1 | C2 | H21 | 35.2° | 60.0° |
| H11 | C1 | C2 | H22 | 157.7° | 180.0° |
| H12 | C1 | C2 | C3 | 37.7° | 60.1° |
| H12 | C1 | C2 | H21 | 155.2° | 180.0° |
| H12 | C1 | C2 | H22 | 82.3° | 60.0° |
| C3 | C2 | H21 | H22 | 118.5° | 120.0° |
| C2 | C3 | C4 | H31 | 118.0° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 118.8° | 120.0° |
| C2 | C3 | C4 | C5 | 75.7° | 180.0° |
| C2 | C3 | C4 | H41 | 166.3° | 60.0° |
| C2 | C3 | C4 | H42 | 44.2° | 60.0° |
| H21 | C2 | C3 | C4 | 157.5° | 60.0° |
| H21 | C2 | C3 | H31 | 84.5° | 180.0° |
| H21 | C2 | C3 | H32 | 37.5° | 60.0° |
| H22 | C2 | C3 | C4 | 35.0° | 60.0° |
| H22 | C2 | C3 | H31 | 153.0° | 60.0° |
| H22 | C2 | C3 | H32 | 85.1° | 180.0° |
| C4 | C3 | H31 | H32 | 118.8° | 120.0° |
| C3 | C4 | C5 | H41 | 118.0° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 118.7° | 120.0° |
| C3 | C4 | C5 | C6 | 128.6° | 180.0° |
| C3 | C4 | C5 | H51 | 10.2° | 60.0° |
| C3 | C4 | C5 | H52 | 111.4° | 60.0° |
| H31 | C3 | C4 | C5 | 42.3° | 60.0° |
| H31 | C3 | C4 | H41 | 75.7° | 180.0° |
| H31 | C3 | C4 | H42 | 162.3° | 60.0° |
| H32 | C3 | C4 | C5 | 164.2° | 60.0° |
| H32 | C3 | C4 | H41 | 46.3° | 60.0° |
| H32 | C3 | C4 | H42 | 75.8° | 180.0° |
| C5 | C4 | H41 | H42 | 118.7° | 120.0° |
| C4 | C5 | C6 | H51 | 118.4° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 119.0° | 120.0° |
| C4 | C5 | C6 | O6 | 75.1° | 65.0° |
| C4 | C5 | C6 | C7 | 52.9° | 175.0° |
| C4 | C5 | C6 | H6 | 169.9° | 55.0° |
| H41 | C4 | C5 | C6 | 113.4° | 60.0° |
| H41 | C4 | C5 | H51 | 128.2° | 180.0° |
| H41 | C4 | C5 | H52 | 6.6° | 60.0° |
| H42 | C4 | C5 | C6 | 8.7° | 60.0° |
| H42 | C4 | C5 | H51 | 109.8° | 60.0° |
| H42 | C4 | C5 | H52 | 128.7° | 180.0° |
| C6 | C5 | H51 | H52 | 119.0° | 120.0° |
| C5 | C6 | O6 | C7 | 124.5° | 120.0° |
| C5 | C6 | O6 | H6 | 119.3° | 120.0° |
| C5 | C6 | C7 | H6 | 119.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 108.7° | 60.0° |
| C5 | C6 | C7 | C8 | 111.6° | 120.0° |
| C5 | C6 | C7 | H7 | 68.4° | 60.0° |
| H51 | C5 | C6 | O6 | 43.3° | 55.0° |
| H51 | C5 | C6 | C7 | 171.3° | 65.0° |
| H51 | C5 | C6 | H6 | 71.7° | 175.0° |
| H52 | C5 | C6 | O6 | 164.9° | 175.0° |
| H52 | C5 | C6 | C7 | 67.1° | 55.0° |
| H52 | C5 | C6 | H6 | 49.9° | 65.0° |
| O6 | C6 | C7 | H6 | 114.5° | 120.0° |
| O6 | C6 | C7 | C8 | 14.3° | 120.0° |
| O6 | C6 | C7 | H7 | 165.7° | 60.0° |
| C7 | C6 | O6 | HO6 | 15.8° | 60.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.9° | 180.0° |
| C6 | C7 | C8 | H8 | 2.1° | 0.1° |
| H6 | C6 | O6 | HO6 | 132.0° | 180.0° |
| H6 | C6 | C7 | C8 | 128.8° | 0.0° |
| H6 | C6 | C7 | H7 | 51.2° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 13.2° | 0.3° |
| C7 | C8 | C9 | C13 | 166.6° | 180.0° |
| H7 | C7 | C8 | C9 | 2.1° | 0.0° |
| H7 | C7 | C8 | H8 | 177.9° | 179.9° |
| C8 | C9 | C10 | C13 | 179.8° | 179.8° |
| C8 | C9 | C10 | C11 | 171.7° | 179.9° |
| C8 | C9 | C10 | H101 | 49.9° | 61.3° |
| C8 | C9 | C10 | H102 | 68.3° | 61.2° |
| C8 | C9 | C13 | C12 | 179.5° | 180.0° |
| C8 | C9 | C13 | C14 | 0.2° | 0.1° |
| H8 | C8 | C9 | C10 | 166.8° | 179.7° |
| H8 | C8 | C9 | C13 | 13.3° | 0.1° |
| C9 | C10 | C11 | H101 | 121.8° | 119.2° |
| C9 | C10 | C11 | H102 | 120.0° | 118.5° |
| C9 | C10 | H101 | H102 | 121.3° | 122.2° |
| C9 | C10 | C11 | C12 | 12.0° | 0.4° |
| C9 | C10 | C11 | H78 | 110.7° | 118.4° |
| C9 | C10 | C11 | H79 | 132.0° | 118.9° |
| C10 | C9 | C13 | C12 | 0.7° | 0.2° |
| C10 | C9 | C13 | C14 | 179.7° | 179.7° |
| C13 | C9 | C10 | C11 | 8.5° | 0.4° |
| C13 | C9 | C10 | H101 | 130.2° | 118.5° |
| C13 | C9 | C10 | H102 | 111.5° | 119.1° |
| C9 | C13 | C12 | C11 | 7.9° | 0.0° |
| C9 | C13 | C12 | O12 | 172.0° | 180.0° |
| C9 | C13 | C12 | C14 | 179.6° | 179.9° |
| C9 | C13 | C14 | C15 | 66.4° | 95.0° |
| C9 | C13 | C14 | H141 | 172.9° | 145.0° |
| C9 | C13 | C14 | H142 | 53.6° | 25.1° |
| C11 | C10 | H101 | H102 | 121.2° | 122.3° |
| C10 | C11 | C12 | H78 | 122.8° | 118.9° |
| C10 | C11 | C12 | H79 | 120.0° | 118.4° |
| C10 | C11 | H78 | H79 | 122.0° | 122.5° |
| C10 | C11 | C12 | O12 | 167.5° | 179.8° |
| C10 | C11 | C12 | C13 | 12.4° | 0.3° |
| H101 | C10 | C11 | C12 | 133.8° | 118.8° |
| H101 | C10 | C11 | H78 | 11.1° | 122.4° |
| H101 | C10 | C11 | H79 | 106.2° | 0.2° |
| H102 | C10 | C11 | C12 | 108.0° | 118.8° |
| H102 | C10 | C11 | H78 | 129.3° | 0.1° |
| H102 | C10 | C11 | H79 | 12.0° | 122.6° |
| C12 | C11 | H78 | H79 | 122.0° | 122.6° |
| C11 | C12 | O12 | C13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 171.7° | 179.9° |
| H78 | C11 | C12 | O12 | 69.7° | 61.4° |
| H78 | C11 | C12 | C13 | 110.3° | 118.6° |
| H79 | C11 | C12 | O12 | 47.5° | 61.3° |
| H79 | C11 | C12 | C13 | 132.4° | 118.7° |
| O12 | C12 | C13 | C14 | 8.4° | 0.1° |
| C12 | C13 | C14 | C15 | 113.1° | 84.9° |
| C12 | C13 | C14 | H141 | 7.5° | 35.1° |
| C12 | C13 | C14 | H142 | 126.8° | 155.0° |
| C13 | C14 | C15 | H141 | 120.6° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | H141 | H142 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 174.4° | 127.6° |
| C13 | C14 | C15 | H15 | 5.7° | 52.4° |
| C15 | C14 | H141 | H142 | 120.5° | 120.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.7° | 7.6° |
| C14 | C15 | C16 | H16 | 177.3° | 172.4° |
| H141 | C14 | C15 | C16 | 65.0° | 7.6° |
| H141 | C14 | C15 | H15 | 114.9° | 172.4° |
| H142 | C14 | C15 | C16 | 54.4° | 112.4° |
| H142 | C14 | C15 | H15 | 125.7° | 67.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 128.1° | 126.3° |
| C15 | C16 | C17 | H171 | 111.1° | 113.6° |
| C15 | C16 | C17 | H172 | 8.1° | 6.4° |
| H15 | C15 | C16 | C17 | 177.4° | 172.4° |
| H15 | C15 | C16 | H16 | 2.6° | 7.6° |
| C16 | C17 | C18 | H171 | 120.8° | 120.1° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.6° | 120.0° |
| C16 | C17 | C18 | C19 | 171.0° | 180.0° |
| C16 | C17 | C18 | H181 | 52.4° | 60.0° |
| C16 | C17 | C18 | H182 | 69.0° | 60.1° |
| H16 | C16 | C17 | C18 | 51.9° | 53.6° |
| H16 | C16 | C17 | H171 | 68.9° | 66.4° |
| H16 | C16 | C17 | H172 | 171.9° | 173.6° |
| C18 | C17 | H171 | H172 | 120.6° | 119.9° |
| C17 | C18 | C19 | H181 | 118.7° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H182 | 119.1° | 120.0° |
| C17 | C18 | C19 | C20 | 65.0° | 180.0° |
| C17 | C18 | C19 | H191 | 53.6° | 60.0° |
| C17 | C18 | C19 | H192 | 175.0° | 60.0° |
| H171 | C17 | C18 | C19 | 68.1° | 60.0° |
| H171 | C17 | C18 | H181 | 173.2° | 179.9° |
| H171 | C17 | C18 | H182 | 51.9° | 60.0° |
| H172 | C17 | C18 | C19 | 51.0° | 59.9° |
| H172 | C17 | C18 | H181 | 67.6° | 60.0° |
| H172 | C17 | C18 | H182 | 171.0° | 179.9° |
| C19 | C18 | H181 | H182 | 119.1° | 120.0° |
| C18 | C19 | C20 | H191 | 118.7° | 120.0° |
| C18 | C19 | C20 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H192 | 119.2° | 120.0° |
| C18 | C19 | C20 | O21 | 142.4° | 0.0° |
| C18 | C19 | C20 | O20 | 38.2° | 180.0° |
| H181 | C18 | C19 | C20 | 176.3° | 60.0° |
| H181 | C18 | C19 | H191 | 65.0° | 180.0° |
| H181 | C18 | C19 | H192 | 56.3° | 60.1° |
| H182 | C18 | C19 | C20 | 55.0° | 60.0° |
| H182 | C18 | C19 | H191 | 173.7° | 60.0° |
| H182 | C18 | C19 | H192 | 65.0° | 179.9° |
| C20 | C19 | H191 | H192 | 119.1° | 120.0° |
| C19 | C20 | O21 | O20 | 179.4° | 180.0° |
| C19 | C20 | O20 | HXT | 179.4° | 180.0° |
| H191 | C19 | C20 | O21 | 99.0° | 120.0° |
| H191 | C19 | C20 | O20 | 80.5° | 60.0° |
| H192 | C19 | C20 | O21 | 22.4° | 120.0° |
| H192 | C19 | C20 | O20 | 158.2° | 60.0° |
| O21 | C20 | O20 | HXT | 0.0° | 0.1° |
