GER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.31Å | 1.35Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.31Å | 1.35Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.51Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.31Å | 1.36Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.31Å | 1.35Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.51Å | 1.55Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C1 | C2 | C3 | 122.2° | 120.0° |
| C1 | C2 | H21 | 118.9° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.6° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| C3 | C2 | H21 | 118.9° | 120.0° |
| C2 | C3 | C4 | 116.4° | 120.0° |
| C2 | C3 | C5 | 120.3° | 120.0° |
| C4 | C3 | C5 | 123.2° | 120.0° |
| C3 | C4 | H41 | 109.5° | 109.4° |
| C3 | C4 | H42 | 109.5° | 109.5° |
| C3 | C4 | H43 | 109.5° | 109.5° |
| C3 | C5 | C6 | 124.3° | 109.5° |
| C3 | C5 | H51 | 104.8° | 109.4° |
| C3 | C5 | H52 | 101.3° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.4° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| C6 | C5 | H51 | 104.8° | 109.5° |
| C6 | C5 | H52 | 101.3° | 109.5° |
| C5 | C6 | C7 | 111.8° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.2° | 109.5° |
| H51 | C5 | H52 | 122.0° | 109.5° |
| C7 | C6 | H61 | 108.7° | 109.5° |
| C7 | C6 | H62 | 108.2° | 109.4° |
| C6 | C7 | C8 | 118.5° | 120.0° |
| C6 | C7 | H71 | 120.8° | 120.0° |
| H61 | C6 | H62 | 111.3° | 109.5° |
| C8 | C7 | H71 | 120.8° | 120.0° |
| C7 | C8 | C9 | 115.2° | 120.0° |
| C7 | C8 | C10 | 116.3° | 120.0° |
| C9 | C8 | C10 | 128.5° | 120.0° |
| C8 | C9 | H91 | 109.5° | 109.4° |
| C8 | C9 | H92 | 109.5° | 109.4° |
| C8 | C9 | H93 | 109.4° | 109.4° |
| C8 | C10 | C11 | 123.3° | 109.5° |
| C8 | C10 | H101 | 105.1° | 109.5° |
| C8 | C10 | H102 | 101.9° | 109.5° |
| H91 | C9 | H92 | 109.4° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| C11 | C10 | H101 | 105.1° | 109.5° |
| C11 | C10 | H102 | 101.9° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | H111 | 108.4° | 109.5° |
| C10 | C11 | H112 | 107.7° | 109.5° |
| H101 | C10 | H102 | 121.0° | 109.4° |
| C12 | C11 | H111 | 108.4° | 109.5° |
| C12 | C11 | H112 | 107.7° | 109.5° |
| C11 | C12 | C13 | 121.9° | 120.0° |
| C11 | C12 | H121 | 119.0° | 120.0° |
| H111 | C11 | H112 | 112.0° | 109.4° |
| C13 | C12 | H121 | 119.1° | 120.0° |
| C12 | C13 | C14 | 117.2° | 120.0° |
| C12 | C13 | C15 | 120.6° | 120.0° |
| C14 | C13 | C15 | 122.2° | 120.0° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.4° | 109.5° |
| C13 | C15 | C16 | 123.5° | 109.5° |
| C13 | C15 | H151 | 105.1° | 109.4° |
| C13 | C15 | H152 | 101.8° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C16 | C15 | H151 | 105.0° | 109.5° |
| C16 | C15 | H152 | 101.7° | 109.5° |
| C15 | C16 | C17 | 111.4° | 109.5° |
| C15 | C16 | H161 | 108.8° | 109.5° |
| C15 | C16 | H162 | 108.4° | 109.5° |
| H151 | C15 | H152 | 121.3° | 109.4° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C17 | C16 | H162 | 108.4° | 109.4° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C16 | C17 | H171 | 120.4° | 120.0° |
| H161 | C16 | H162 | 111.0° | 109.4° |
| C18 | C17 | H171 | 120.3° | 120.0° |
| C17 | C18 | C19 | 115.9° | 120.0° |
| C17 | C18 | C20 | 114.9° | 120.0° |
| C19 | C18 | C20 | 129.1° | 120.0° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C20 | H201 | 109.5° | 109.5° |
| C18 | C20 | H202 | 109.4° | 109.4° |
| C18 | C20 | H203 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 119.9° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | C5 | 179.9° | 180.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | C3 | 10.7° | 180.0° |
| H11 | C1 | C2 | H21 | 169.3° | 0.1° |
| H12 | C1 | C2 | C3 | 109.3° | 59.9° |
| H12 | C1 | C2 | H21 | 70.6° | 120.0° |
| H13 | C1 | C2 | C3 | 130.7° | 60.0° |
| H13 | C1 | C2 | H21 | 49.3° | 120.0° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | H41 | 178.2° | 90.0° |
| C2 | C3 | C4 | H42 | 58.2° | 150.0° |
| C2 | C3 | C4 | H43 | 61.8° | 29.9° |
| C2 | C3 | C5 | C6 | 9.7° | 95.0° |
| C2 | C3 | C5 | H51 | 110.3° | 145.1° |
| C2 | C3 | C5 | H52 | 122.0° | 25.1° |
| H21 | C2 | C3 | C4 | 180.0° | 180.0° |
| H21 | C2 | C3 | C5 | 0.1° | 0.1° |
| C3 | C4 | H41 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H43 | 120.0° | 120.0° |
| C3 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | C3 | C5 | C6 | 170.4° | 84.9° |
| C4 | C3 | C5 | H51 | 69.6° | 35.0° |
| C4 | C3 | C5 | H52 | 58.1° | 155.0° |
| C5 | C3 | C4 | H41 | 1.7° | 90.0° |
| C5 | C3 | C4 | H42 | 121.7° | 30.0° |
| C5 | C3 | C4 | H43 | 118.3° | 150.0° |
| C3 | C5 | C6 | H51 | 120.0° | 119.9° |
| C3 | C5 | C6 | H52 | 112.2° | 120.1° |
| C3 | C5 | H51 | H52 | 113.8° | 120.0° |
| C3 | C5 | C6 | C7 | 150.9° | 179.9° |
| C3 | C5 | C6 | H61 | 89.1° | 60.1° |
| C3 | C5 | C6 | H62 | 31.9° | 60.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| C6 | C5 | H51 | H52 | 113.9° | 120.0° |
| C5 | C6 | C7 | H61 | 120.0° | 120.0° |
| C5 | C6 | C7 | H62 | 119.0° | 120.0° |
| C5 | C6 | H61 | H62 | 119.0° | 120.0° |
| C5 | C6 | C7 | C8 | 141.0° | 120.8° |
| C5 | C6 | C7 | H71 | 39.0° | 59.2° |
| H51 | C5 | C6 | C7 | 31.0° | 60.0° |
| H51 | C5 | C6 | H61 | 151.0° | 180.0° |
| H51 | C5 | C6 | H62 | 88.1° | 59.9° |
| H52 | C5 | C6 | C7 | 96.8° | 60.0° |
| H52 | C5 | C6 | H61 | 23.2° | 60.0° |
| H52 | C5 | C6 | H62 | 144.1° | 180.0° |
| C7 | C6 | H61 | H62 | 119.1° | 120.0° |
| C6 | C7 | C8 | H71 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 5.9° |
| C6 | C7 | C8 | C10 | 179.6° | 174.2° |
| H61 | C6 | C7 | C8 | 99.0° | 0.8° |
| H61 | C6 | C7 | H71 | 81.0° | 179.2° |
| H62 | C6 | C7 | C8 | 21.9° | 119.2° |
| H62 | C6 | C7 | H71 | 158.0° | 60.8° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C7 | C8 | C9 | H91 | 18.7° | 84.9° |
| C7 | C8 | C9 | H92 | 138.7° | 155.1° |
| C7 | C8 | C9 | H93 | 101.3° | 35.1° |
| C7 | C8 | C10 | C11 | 169.4° | 95.0° |
| C7 | C8 | C10 | H101 | 70.5° | 145.0° |
| C7 | C8 | C10 | H102 | 56.5° | 25.0° |
| H71 | C7 | C8 | C9 | 179.9° | 174.1° |
| H71 | C7 | C8 | C10 | 0.4° | 5.8° |
| C8 | C9 | H91 | H92 | 120.0° | 119.9° |
| C8 | C9 | H91 | H93 | 120.0° | 119.9° |
| C8 | C9 | H92 | H93 | 120.0° | 119.9° |
| C9 | C8 | C10 | C11 | 10.2° | 85.0° |
| C9 | C8 | C10 | H101 | 109.8° | 35.0° |
| C9 | C8 | C10 | H102 | 123.2° | 155.0° |
| C10 | C8 | C9 | H91 | 161.6° | 95.1° |
| C10 | C8 | C9 | H92 | 41.7° | 24.8° |
| C10 | C8 | C9 | H93 | 78.4° | 144.9° |
| C8 | C10 | C11 | H101 | 120.0° | 120.0° |
| C8 | C10 | C11 | H102 | 112.9° | 120.1° |
| C8 | C10 | H101 | H102 | 114.3° | 120.0° |
| C8 | C10 | C11 | C12 | 165.7° | 180.0° |
| C8 | C10 | C11 | H111 | 45.7° | 60.0° |
| C8 | C10 | C11 | H112 | 75.6° | 59.9° |
| H91 | C9 | H92 | H93 | 120.0° | 120.1° |
| C11 | C10 | H101 | H102 | 114.3° | 120.0° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 118.6° | 120.0° |
| C10 | C11 | H111 | H112 | 118.7° | 120.0° |
| C10 | C11 | C12 | C13 | 179.6° | 120.8° |
| C10 | C11 | C12 | H121 | 0.4° | 59.2° |
| H101 | C10 | C11 | C12 | 74.2° | 60.0° |
| H101 | C10 | C11 | H111 | 165.8° | 180.0° |
| H101 | C10 | C11 | H112 | 44.4° | 60.1° |
| H102 | C10 | C11 | C12 | 52.8° | 60.0° |
| H102 | C10 | C11 | H111 | 67.2° | 60.1° |
| H102 | C10 | C11 | H112 | 171.4° | 180.0° |
| C12 | C11 | H111 | H112 | 118.7° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 5.9° |
| C11 | C12 | C13 | C15 | 179.6° | 174.2° |
| H111 | C11 | C12 | C13 | 60.4° | 0.8° |
| H111 | C11 | C12 | H121 | 119.6° | 179.2° |
| H112 | C11 | C12 | C13 | 61.0° | 119.1° |
| H112 | C11 | C12 | H121 | 119.0° | 60.8° |
| C12 | C13 | C14 | C15 | 179.5° | 180.0° |
| C12 | C13 | C14 | H141 | 8.0° | 84.9° |
| C12 | C13 | C14 | H142 | 127.9° | 155.1° |
| C12 | C13 | C14 | H143 | 112.0° | 35.1° |
| C12 | C13 | C15 | C16 | 139.4° | 95.0° |
| C12 | C13 | C15 | H151 | 19.5° | 145.0° |
| C12 | C13 | C15 | H152 | 107.8° | 25.1° |
| H121 | C12 | C13 | C14 | 179.9° | 174.2° |
| H121 | C12 | C13 | C15 | 0.4° | 5.8° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C13 | C15 | C16 | 40.1° | 85.0° |
| C14 | C13 | C15 | H151 | 160.0° | 35.0° |
| C14 | C13 | C15 | H152 | 72.7° | 155.0° |
| C15 | C13 | C14 | H141 | 171.5° | 95.2° |
| C15 | C13 | C14 | H142 | 51.6° | 24.9° |
| C15 | C13 | C14 | H143 | 68.5° | 144.9° |
| C13 | C15 | C16 | H151 | 120.0° | 120.0° |
| C13 | C15 | C16 | H152 | 112.8° | 120.0° |
| C13 | C15 | H151 | H152 | 114.2° | 119.9° |
| C13 | C15 | C16 | C17 | 163.7° | 180.0° |
| C13 | C15 | C16 | H161 | 76.3° | 60.0° |
| C13 | C15 | C16 | H162 | 44.5° | 60.0° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| C16 | C15 | H151 | H152 | 114.2° | 120.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 119.2° | 120.0° |
| C15 | C16 | H161 | H162 | 119.2° | 120.0° |
| C15 | C16 | C17 | C18 | 128.3° | 116.4° |
| C15 | C16 | C17 | H171 | 51.7° | 63.6° |
| H151 | C15 | C16 | C17 | 43.7° | 60.0° |
| H151 | C15 | C16 | H161 | 163.6° | 180.0° |
| H151 | C15 | C16 | H162 | 75.6° | 60.0° |
| H152 | C15 | C16 | C17 | 83.5° | 60.0° |
| H152 | C15 | C16 | H161 | 36.4° | 60.0° |
| H152 | C15 | C16 | H162 | 157.2° | NaN° |
| C17 | C16 | H161 | H162 | 119.2° | 120.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 5.6° |
| C16 | C17 | C18 | C20 | 180.0° | 174.3° |
| H161 | C16 | C17 | C18 | 8.4° | 3.6° |
| H161 | C16 | C17 | H171 | 171.7° | 176.4° |
| H162 | C16 | C17 | C18 | 112.4° | 123.6° |
| H162 | C16 | C17 | H171 | 67.5° | 56.5° |
| C17 | C18 | C19 | C20 | 179.8° | 179.9° |
| C17 | C18 | C19 | H191 | 87.4° | 84.7° |
| C17 | C18 | C19 | H192 | 32.6° | 155.2° |
| C17 | C18 | C19 | H193 | 152.6° | 35.3° |
| C17 | C18 | C20 | H201 | 169.4° | 0.0° |
| C17 | C18 | C20 | H202 | 49.4° | 120.0° |
| C17 | C18 | C20 | H203 | 70.6° | 120.0° |
| H171 | C17 | C18 | C19 | 179.9° | 174.3° |
| H171 | C17 | C18 | C20 | 0.1° | 5.7° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 119.9° |
| C19 | C18 | C20 | H201 | 10.8° | 180.0° |
| C19 | C18 | C20 | H202 | 130.8° | 60.1° |
| C19 | C18 | C20 | H203 | 109.2° | 60.0° |
| C20 | C18 | C19 | H191 | 92.4° | 95.2° |
| C20 | C18 | C19 | H192 | 147.6° | 24.8° |
| C20 | C18 | C19 | H193 | 27.6° | 144.7° |
| C18 | C20 | H201 | H202 | 120.0° | 120.0° |
| C18 | C20 | H201 | H203 | 120.0° | 120.0° |
| C18 | C20 | H202 | H203 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
