EIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.31Å | 1.38Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H1O1 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | doub | 1.31Å | 1.38Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 118.1° | 120.0° |
| C2 | C1 | O2 | 118.6° | 120.0° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C1 | C2 | H21 | 111.3° | 109.5° |
| C1 | C2 | H22 | 111.3° | 109.5° |
| O1 | C1 | O2 | 123.2° | 119.9° |
| C1 | O2 | HO2 | 118.6° | 120.0° |
| C3 | C2 | H21 | 111.3° | 109.4° |
| C3 | C2 | H22 | 111.3° | 109.4° |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C2 | C3 | H31 | 111.2° | 109.5° |
| C2 | C3 | H32 | 111.3° | 109.4° |
| H21 | C2 | H22 | 99.1° | 109.5° |
| C4 | C3 | H31 | 111.2° | 109.4° |
| C4 | C3 | H32 | 111.3° | 109.5° |
| C3 | C4 | C5 | 110.6° | 109.5° |
| C3 | C4 | H41 | 111.8° | 109.4° |
| C3 | C4 | H42 | 111.8° | 109.5° |
| H31 | C3 | H32 | 99.1° | 109.4° |
| C5 | C4 | H41 | 111.8° | 109.4° |
| C5 | C4 | H42 | 111.7° | 109.5° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C4 | C5 | H51 | 111.8° | 109.4° |
| C4 | C5 | H52 | 111.9° | 109.5° |
| H41 | C4 | H42 | 98.6° | 109.5° |
| C6 | C5 | H51 | 111.8° | 109.4° |
| C6 | C5 | H52 | 111.8° | 109.5° |
| C5 | C6 | C7 | 112.0° | 109.5° |
| C5 | C6 | H61 | 111.3° | 109.4° |
| C5 | C6 | H62 | 111.3° | 109.5° |
| H51 | C5 | H52 | 98.6° | 109.5° |
| C7 | C6 | H61 | 111.3° | 109.5° |
| C7 | C6 | H62 | 111.3° | 109.5° |
| C6 | C7 | C8 | 109.1° | 109.5° |
| C6 | C7 | H71 | 112.4° | 109.5° |
| C6 | C7 | H72 | 112.4° | 109.5° |
| H61 | C6 | H62 | 99.0° | 109.4° |
| C8 | C7 | H71 | 112.3° | 109.5° |
| C8 | C7 | H72 | 112.3° | 109.5° |
| C7 | C8 | C9 | 119.3° | 109.5° |
| C7 | C8 | H81 | 108.7° | 109.5° |
| C7 | C8 | H82 | 108.7° | 109.5° |
| H71 | C7 | H72 | 98.1° | 109.5° |
| C9 | C8 | H81 | 108.7° | 109.4° |
| C9 | C8 | H82 | 108.7° | 109.5° |
| C8 | C9 | C10 | 122.4° | 120.0° |
| C8 | C9 | H91 | 123.5° | 120.0° |
| H81 | C8 | H82 | 101.3° | 109.5° |
| C10 | C9 | H91 | 114.1° | 120.0° |
| C9 | C10 | C11 | 121.7° | 120.0° |
| C9 | C10 | H1O1 | 114.9° | 120.0° |
| C11 | C10 | H1O1 | 123.3° | 120.0° |
| C10 | C11 | C12 | 118.5° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.4° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H121 | 125.4° | 120.0° |
| H111 | C11 | H112 | 101.1° | 109.5° |
| C13 | C12 | H121 | 114.2° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H131 | 116.1° | 120.0° |
| C14 | C13 | H131 | 123.9° | 120.0° |
| C13 | C14 | C15 | 121.0° | 109.5° |
| C13 | C14 | H141 | 108.1° | 109.4° |
| C13 | C14 | H142 | 108.1° | 109.4° |
| C15 | C14 | H141 | 108.1° | 109.5° |
| C15 | C14 | H142 | 108.1° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C14 | C15 | H151 | 111.2° | 109.5° |
| C14 | C15 | H152 | 111.2° | 109.5° |
| H141 | C14 | H142 | 101.8° | 109.5° |
| C16 | C15 | H151 | 111.2° | 109.5° |
| C16 | C15 | H152 | 111.2° | 109.5° |
| C15 | C16 | C17 | 109.6° | 109.5° |
| C15 | C16 | H161 | 112.2° | 109.5° |
| C15 | C16 | H162 | 112.2° | 109.5° |
| H151 | C15 | H152 | 99.1° | 109.4° |
| C17 | C16 | H161 | 112.1° | 109.5° |
| C17 | C16 | H162 | 112.1° | 109.4° |
| C16 | C17 | C18 | 111.9° | 109.6° |
| C16 | C17 | H171 | 111.4° | 109.5° |
| C16 | C17 | H172 | 111.4° | 109.4° |
| H161 | C16 | H162 | 98.3° | 109.5° |
| C18 | C17 | H171 | 111.3° | 109.5° |
| C18 | C17 | H172 | 111.3° | 109.4° |
| C17 | C18 | H181 | 111.9° | 109.6° |
| C17 | C18 | H182 | 111.3° | 109.4° |
| C17 | C18 | H183 | 111.3° | 109.4° |
| H171 | C17 | H172 | 99.0° | 109.4° |
| H181 | C18 | H182 | 111.3° | 109.4° |
| H181 | C18 | H183 | 111.3° | 109.5° |
| H182 | C18 | H183 | 99.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 179.6° | 179.9° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.2° | 120.1° |
| C1 | C2 | C3 | C4 | 152.3° | 180.0° |
| C1 | C2 | C3 | H31 | 27.1° | 60.0° |
| C1 | C2 | C3 | H32 | 82.4° | 59.9° |
| C2 | C1 | O2 | HO2 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 48.1° | 0.0° |
| O1 | C1 | C2 | H21 | 77.2° | 120.0° |
| O1 | C1 | C2 | H22 | 173.4° | 119.9° |
| O1 | C1 | O2 | HO2 | 0.3° | 0.0° |
| O2 | C1 | C2 | C3 | 131.5° | 180.0° |
| O2 | C1 | C2 | H21 | 103.2° | 60.0° |
| O2 | C1 | C2 | H22 | 6.3° | 60.0° |
| C3 | C2 | H21 | H22 | 117.1° | 119.9° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.2° | 119.9° |
| C2 | C3 | C4 | C5 | 170.7° | 180.0° |
| C2 | C3 | C4 | H41 | 64.0° | 60.0° |
| C2 | C3 | C4 | H42 | 45.4° | 60.0° |
| H21 | C2 | C3 | C4 | 82.4° | 60.0° |
| H21 | C2 | C3 | H31 | 152.4° | 180.0° |
| H21 | C2 | C3 | H32 | 42.9° | 60.1° |
| H22 | C2 | C3 | C4 | 27.1° | 60.0° |
| H22 | C2 | C3 | H31 | 98.2° | 60.0° |
| H22 | C2 | C3 | H32 | 152.3° | 180.0° |
| C4 | C3 | H31 | H32 | 117.1° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H42 | 117.7° | 120.0° |
| C3 | C4 | C5 | C6 | 155.2° | 180.0° |
| C3 | C4 | C5 | H51 | 30.0° | 60.1° |
| C3 | C4 | C5 | H52 | 79.6° | 59.9° |
| H31 | C3 | C4 | C5 | 45.5° | 60.0° |
| H31 | C3 | C4 | H41 | 170.8° | 180.0° |
| H31 | C3 | C4 | H42 | 79.8° | 60.1° |
| H32 | C3 | C4 | C5 | 64.0° | 59.9° |
| H32 | C3 | C4 | H41 | 61.3° | 60.0° |
| H32 | C3 | C4 | H42 | 170.7° | 180.0° |
| C5 | C4 | H41 | H42 | 117.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.1° |
| C4 | C5 | H51 | H52 | 117.8° | 120.0° |
| C4 | C5 | C6 | C7 | 63.5° | 180.0° |
| C4 | C5 | C6 | H61 | 171.3° | 60.0° |
| C4 | C5 | C6 | H62 | 61.8° | 59.9° |
| H41 | C4 | C5 | C6 | 79.5° | 60.0° |
| H41 | C4 | C5 | H51 | 155.2° | 180.0° |
| H41 | C4 | C5 | H52 | 45.7° | 60.0° |
| H42 | C4 | C5 | C6 | 29.9° | 59.9° |
| H42 | C4 | C5 | H51 | 95.3° | 60.0° |
| H42 | C4 | C5 | H52 | 155.1° | 180.0° |
| C6 | C5 | H51 | H52 | 117.7° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.2° | 120.0° |
| C5 | C6 | C7 | C8 | 142.4° | 180.0° |
| C5 | C6 | C7 | H71 | 17.2° | 60.0° |
| C5 | C6 | C7 | H72 | 92.3° | 60.0° |
| H51 | C5 | C6 | C7 | 61.8° | 60.0° |
| H51 | C5 | C6 | H61 | 63.5° | 180.0° |
| H51 | C5 | C6 | H62 | 173.0° | 60.0° |
| H52 | C5 | C6 | C7 | 171.3° | 60.0° |
| H52 | C5 | C6 | H61 | 46.0° | 60.1° |
| H52 | C5 | C6 | H62 | 63.5° | 180.0° |
| C7 | C6 | H61 | H62 | 117.1° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 118.3° | 120.0° |
| C6 | C7 | C8 | C9 | 40.3° | 180.0° |
| C6 | C7 | C8 | H81 | 85.0° | 60.0° |
| C6 | C7 | C8 | H82 | 165.5° | 60.0° |
| H61 | C6 | C7 | C8 | 92.3° | 60.0° |
| H61 | C6 | C7 | H71 | 142.5° | 180.0° |
| H61 | C6 | C7 | H72 | 33.0° | 60.0° |
| H62 | C6 | C7 | C8 | 17.1° | 60.0° |
| H62 | C6 | C7 | H71 | 108.1° | 60.0° |
| H62 | C6 | C7 | H72 | 142.4° | 180.0° |
| C8 | C7 | H71 | H72 | 118.2° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 114.4° | 120.0° |
| C7 | C8 | C9 | C10 | 173.7° | 127.0° |
| C7 | C8 | C9 | H91 | 6.2° | 52.9° |
| H71 | C7 | C8 | C9 | 165.5° | 60.0° |
| H71 | C7 | C8 | H81 | 40.3° | 180.0° |
| H71 | C7 | C8 | H82 | 69.2° | 60.0° |
| H72 | C7 | C8 | C9 | 85.0° | 60.0° |
| H72 | C7 | C8 | H81 | 149.7° | 60.0° |
| H72 | C7 | C8 | H82 | 40.2° | 180.0° |
| C9 | C8 | H81 | H82 | 114.4° | 120.0° |
| C8 | C9 | C10 | H91 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 7.0° |
| C8 | C9 | C10 | H1O1 | 180.0° | 173.0° |
| H81 | C8 | C9 | C10 | 61.0° | 113.0° |
| H81 | C8 | C9 | H91 | 119.1° | 67.0° |
| H82 | C8 | C9 | C10 | 48.5° | 7.0° |
| H82 | C8 | C9 | H91 | 131.5° | 173.0° |
| C9 | C10 | C11 | H1O1 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 135.1° | 127.2° |
| C9 | C10 | C11 | H111 | 9.8° | 7.2° |
| C9 | C10 | C11 | H112 | 99.7° | 112.8° |
| H91 | C9 | C10 | C11 | 180.0° | 173.1° |
| H91 | C9 | C10 | H1O1 | 0.0° | 6.9° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 114.7° | 120.0° |
| C10 | C11 | C12 | C13 | 165.3° | 127.0° |
| C10 | C11 | C12 | H121 | 14.6° | 53.0° |
| H1O1 | C10 | C11 | C12 | 45.0° | 52.8° |
| H1O1 | C10 | C11 | H111 | 170.2° | 172.8° |
| H1O1 | C10 | C11 | H112 | 80.3° | 67.2° |
| C12 | C11 | H111 | H112 | 114.6° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 7.0° |
| C11 | C12 | C13 | H131 | 179.9° | 173.1° |
| H111 | C11 | C12 | C13 | 69.4° | 113.0° |
| H111 | C11 | C12 | H121 | 110.7° | 67.0° |
| H112 | C11 | C12 | C13 | 40.1° | 7.0° |
| H112 | C11 | C12 | H121 | 139.9° | 173.0° |
| C12 | C13 | C14 | H131 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 157.2° | 127.2° |
| C12 | C13 | C14 | H141 | 77.6° | 7.1° |
| C12 | C13 | C14 | H142 | 31.9° | 112.8° |
| H121 | C12 | C13 | C14 | 180.0° | 173.0° |
| H121 | C12 | C13 | H131 | 0.1° | 6.9° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 113.7° | 119.9° |
| C13 | C14 | C15 | C16 | 69.2° | 180.0° |
| C13 | C14 | C15 | H151 | 165.6° | 60.0° |
| C13 | C14 | C15 | H152 | 56.1° | 60.0° |
| H131 | C13 | C14 | C15 | 22.7° | 52.8° |
| H131 | C13 | C14 | H141 | 102.5° | 172.8° |
| H131 | C13 | C14 | H142 | 148.0° | 67.2° |
| C15 | C14 | H141 | H142 | 113.7° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 117.1° | 120.0° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C16 | H161 | 55.8° | 60.0° |
| C14 | C15 | C16 | H162 | 53.8° | 60.0° |
| H141 | C14 | C15 | C16 | 56.1° | 60.0° |
| H141 | C14 | C15 | H151 | 69.2° | 180.0° |
| H141 | C14 | C15 | H152 | 178.6° | 60.0° |
| H142 | C14 | C15 | C16 | 165.6° | 60.0° |
| H142 | C14 | C15 | H151 | 40.3° | 60.0° |
| H142 | C14 | C15 | H152 | 69.2° | 179.9° |
| C16 | C15 | H151 | H152 | 117.0° | 120.0° |
| C15 | C16 | C17 | H161 | 125.2° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 118.2° | 120.0° |
| C15 | C16 | C17 | C18 | 52.1° | 180.0° |
| C15 | C16 | C17 | H171 | 73.2° | 59.9° |
| C15 | C16 | C17 | H172 | 177.4° | 60.0° |
| H151 | C15 | C16 | C17 | 53.7° | 60.0° |
| H151 | C15 | C16 | H161 | 178.9° | 180.0° |
| H151 | C15 | C16 | H162 | 71.6° | 60.0° |
| H152 | C15 | C16 | C17 | 55.7° | 60.0° |
| H152 | C15 | C16 | H161 | 69.5° | 60.0° |
| H152 | C15 | C16 | H162 | 179.0° | 180.0° |
| C17 | C16 | H161 | H162 | 118.0° | 119.9° |
| C16 | C17 | C18 | H171 | 125.3° | 120.1° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.2° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H182 | 54.7° | 60.0° |
| C16 | C17 | C18 | H183 | 54.8° | 59.9° |
| H161 | C16 | C17 | C18 | 177.3° | 59.9° |
| H161 | C16 | C17 | H171 | 52.1° | 180.0° |
| H161 | C16 | C17 | H172 | 57.4° | 60.0° |
| H162 | C16 | C17 | C18 | 73.2° | 60.0° |
| H162 | C16 | C17 | H171 | 161.5° | 60.1° |
| H162 | C16 | C17 | H172 | 52.1° | 180.0° |
| C18 | C17 | H171 | H172 | 117.2° | 119.9° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 117.3° | 119.9° |
| H171 | C17 | C18 | H181 | 54.7° | 59.9° |
| H171 | C17 | C18 | H182 | 179.9° | 60.1° |
| H171 | C17 | C18 | H183 | 70.5° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.5° | 180.0° |
| H172 | C17 | C18 | H183 | 179.9° | 60.0° |
| H181 | C18 | H182 | H183 | 117.2° | 120.0° |
