IHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.52Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C2 | I1 | sing | 2.14Å | 2.19Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | H171 | 109.5° | 111.1° |
| C16 | C17 | H172 | 109.5° | 110.1° |
| C16 | C17 | H173 | 109.5° | 111.4° |
| C17 | C16 | C15 | 119.1° | 113.5° |
| C17 | C16 | H161 | 106.4° | 109.5° |
| C17 | C16 | H162 | 104.1° | 108.5° |
| H171 | C17 | H172 | 109.4° | 108.0° |
| H171 | C17 | H173 | 109.5° | 108.6° |
| H172 | C17 | H173 | 109.5° | 107.5° |
| C15 | C16 | H161 | 106.4° | 110.5° |
| C15 | C16 | H162 | 104.1° | 108.3° |
| C16 | C15 | C14 | 102.5° | 115.7° |
| C16 | C15 | H151 | 111.9° | 108.8° |
| C16 | C15 | H152 | 113.3° | 108.5° |
| H161 | C16 | H162 | 117.4° | 106.3° |
| C14 | C15 | H151 | 111.9° | 108.3° |
| C14 | C15 | H152 | 113.4° | 109.0° |
| C15 | C14 | C13 | 125.4° | 113.4° |
| C15 | C14 | H141 | 104.5° | 110.0° |
| C15 | C14 | H142 | 100.7° | 108.0° |
| H151 | C15 | H152 | 104.2° | 106.2° |
| C13 | C14 | H141 | 104.5° | 109.9° |
| C13 | C14 | H142 | 100.7° | 108.9° |
| C14 | C13 | C12 | 121.7° | 111.1° |
| C14 | C13 | H131 | 105.6° | 109.5° |
| C14 | C13 | H132 | 102.7° | 109.6° |
| H141 | C14 | H142 | 123.1° | 106.3° |
| C12 | C13 | H131 | 105.6° | 109.5° |
| C12 | C13 | H132 | 102.7° | 109.7° |
| C13 | C12 | C11 | 114.7° | 113.6° |
| C13 | C12 | H121 | 107.8° | 109.2° |
| C13 | C12 | H122 | 106.6° | 109.7° |
| H131 | C13 | H132 | 119.7° | 107.4° |
| C11 | C12 | H121 | 107.8° | 107.9° |
| C11 | C12 | H122 | 106.6° | 109.9° |
| C12 | C11 | C10 | 120.3° | 115.9° |
| C12 | C11 | H111 | 106.0° | 108.8° |
| C12 | C11 | H112 | 103.4° | 108.3° |
| H121 | C12 | H122 | 113.7° | 106.2° |
| C10 | C11 | H111 | 106.0° | 108.3° |
| C10 | C11 | H112 | 103.5° | 108.9° |
| C11 | C10 | C9 | 112.0° | 113.4° |
| C11 | C10 | H101 | 108.6° | 109.4° |
| C11 | C10 | H102 | 108.0° | 108.1° |
| H111 | C11 | H112 | 118.5° | 106.2° |
| C9 | C10 | H101 | 108.6° | 110.3° |
| C9 | C10 | H102 | 108.0° | 109.1° |
| C10 | C9 | C8 | 109.9° | 113.4° |
| C10 | C9 | H91 | 109.3° | 109.1° |
| C10 | C9 | H92 | 109.3° | 110.3° |
| H101 | C10 | H102 | 111.5° | 106.3° |
| C8 | C9 | H91 | 109.3° | 108.0° |
| C8 | C9 | H92 | 109.2° | 109.5° |
| C9 | C8 | C7 | 116.5° | 115.8° |
| C9 | C8 | H81 | 107.2° | 108.4° |
| C9 | C8 | H82 | 105.6° | 108.8° |
| H91 | C9 | H92 | 109.8° | 106.3° |
| C7 | C8 | H81 | 107.2° | 108.8° |
| C7 | C8 | H82 | 105.5° | 108.3° |
| C8 | C7 | C6 | 109.7° | 113.6° |
| C8 | C7 | H71 | 109.4° | 110.0° |
| C8 | C7 | H72 | 109.3° | 108.0° |
| H81 | C8 | H82 | 115.2° | 106.2° |
| C6 | C7 | H71 | 109.4° | 109.8° |
| C6 | C7 | H72 | 109.3° | 109.0° |
| C7 | C6 | C5 | 107.2° | 111.2° |
| C7 | C6 | H61 | 110.2° | 109.6° |
| C7 | C6 | H62 | 110.7° | 110.2° |
| H71 | C7 | H72 | 109.7° | 106.2° |
| C5 | C6 | H61 | 110.2° | 109.6° |
| C5 | C6 | H62 | 110.7° | 108.9° |
| C6 | C5 | C4 | 120.9° | 111.2° |
| C6 | C5 | H51 | 105.8° | 109.5° |
| C6 | C5 | H52 | 103.2° | 109.0° |
| H61 | C6 | H62 | 107.7° | 107.2° |
| C4 | C5 | H51 | 105.8° | 109.6° |
| C4 | C5 | H52 | 103.2° | 110.1° |
| C5 | C4 | C3 | 115.8° | 113.5° |
| C5 | C4 | H41 | 107.4° | 109.1° |
| C5 | C4 | H42 | 106.0° | 109.6° |
| H51 | C5 | H52 | 118.9° | 107.3° |
| C3 | C4 | H41 | 107.4° | 108.2° |
| C3 | C4 | H42 | 106.0° | 109.5° |
| C4 | C3 | C2 | 110.9° | 113.1° |
| C4 | C3 | H31 | 109.0° | 107.9° |
| C4 | C3 | H32 | 108.6° | 109.4° |
| H41 | C4 | H42 | 114.6° | 106.8° |
| C2 | C3 | H31 | 109.0° | 109.5° |
| C2 | C3 | H32 | 108.7° | 110.1° |
| C3 | C2 | I1 | 104.5° | 110.5° |
| C3 | C2 | H21 | 111.1° | 110.7° |
| C3 | C2 | H22 | 112.2° | 110.1° |
| H31 | C3 | H32 | 110.6° | 106.5° |
| I1 | C2 | H21 | 111.2° | 108.6° |
| I1 | C2 | H22 | 112.2° | 109.3° |
| H21 | C2 | H22 | 105.7° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | H171 | H172 | 120.0° | 120.8° |
| C16 | C17 | H171 | H173 | 120.0° | 122.8° |
| C16 | C17 | H172 | H173 | 120.0° | 121.6° |
| C17 | C16 | C15 | H161 | 120.0° | 123.5° |
| C17 | C16 | C15 | H162 | 115.4° | 120.5° |
| C17 | C16 | H161 | H162 | 116.0° | 117.0° |
| C17 | C16 | C15 | C14 | 171.1° | 177.9° |
| C17 | C16 | C15 | H151 | 68.9° | 60.0° |
| C17 | C16 | C15 | H152 | 48.6° | 55.2° |
| H171 | C17 | H172 | H173 | 120.0° | 117.0° |
| H171 | C17 | C16 | C15 | 85.8° | 53.0° |
| H171 | C17 | C16 | H161 | 154.2° | 177.0° |
| H171 | C17 | C16 | H162 | 29.6° | 67.4° |
| H172 | C17 | C16 | C15 | 154.2° | 172.6° |
| H172 | C17 | C16 | H161 | 34.2° | 63.4° |
| H172 | C17 | C16 | H162 | 90.4° | 52.2° |
| H173 | C17 | C16 | C15 | 34.2° | 68.2° |
| H173 | C17 | C16 | H161 | 85.8° | 55.8° |
| H173 | C17 | C16 | H162 | 149.6° | 171.4° |
| C15 | C16 | H161 | H162 | 116.0° | 117.2° |
| C16 | C15 | C14 | H151 | 120.0° | 122.3° |
| C16 | C15 | C14 | H152 | 122.5° | 122.5° |
| C16 | C15 | H151 | H152 | 122.8° | 116.6° |
| C16 | C15 | C14 | C13 | 171.9° | 176.4° |
| C16 | C15 | C14 | H141 | 68.1° | 60.0° |
| C16 | C15 | C14 | H142 | 60.4° | 55.6° |
| H161 | C16 | C15 | C14 | 51.1° | 58.5° |
| H161 | C16 | C15 | H151 | 171.1° | 63.5° |
| H161 | C16 | C15 | H152 | 71.5° | 178.7° |
| H162 | C16 | C15 | C14 | 73.6° | 57.4° |
| H162 | C16 | C15 | H151 | 46.4° | 179.5° |
| H162 | C16 | C15 | H152 | 163.9° | 65.4° |
| C14 | C15 | H151 | H152 | 122.8° | 116.9° |
| C15 | C14 | C13 | H141 | 120.0° | 123.7° |
| C15 | C14 | C13 | H142 | 111.5° | 120.3° |
| C15 | C14 | H141 | H142 | 113.4° | 116.6° |
| C15 | C14 | C13 | C12 | 22.9° | 178.9° |
| C15 | C14 | C13 | H131 | 142.8° | 60.0° |
| C15 | C14 | C13 | H132 | 91.0° | 57.6° |
| H151 | C15 | C14 | C13 | 51.9° | 54.1° |
| H151 | C15 | C14 | H141 | 171.8° | 177.7° |
| H151 | C15 | C14 | H142 | 59.7° | 66.7° |
| H152 | C15 | C14 | C13 | 65.6° | 61.0° |
| H152 | C15 | C14 | H141 | 54.4° | 62.6° |
| H152 | C15 | C14 | H142 | 177.1° | 178.2° |
| C13 | C14 | H141 | H142 | 113.4° | 117.7° |
| C14 | C13 | C12 | H131 | 120.0° | 121.1° |
| C14 | C13 | C12 | H132 | 113.9° | 121.3° |
| C14 | C13 | H131 | H132 | 115.0° | 118.9° |
| C14 | C13 | C12 | C11 | 163.9° | 179.5° |
| C14 | C13 | C12 | H121 | 43.9° | 60.0° |
| C14 | C13 | C12 | H122 | 78.5° | 56.0° |
| H141 | C14 | C13 | C12 | 97.1° | 57.4° |
| H141 | C14 | C13 | H131 | 22.8° | 63.7° |
| H141 | C14 | C13 | H132 | 149.0° | 178.7° |
| H142 | C14 | C13 | C12 | 134.4° | 58.7° |
| H142 | C14 | C13 | H131 | 105.6° | 179.7° |
| H142 | C14 | C13 | H132 | 20.5° | 62.7° |
| C12 | C13 | H131 | H132 | 115.0° | 119.0° |
| C13 | C12 | C11 | H121 | 120.0° | 121.2° |
| C13 | C12 | C11 | H122 | 117.7° | 123.4° |
| C13 | C12 | H121 | H122 | 117.8° | 118.3° |
| C13 | C12 | C11 | C10 | 127.4° | 177.7° |
| C13 | C12 | C11 | H111 | 112.6° | 60.0° |
| C13 | C12 | C11 | H112 | 12.8° | 55.1° |
| H131 | C13 | C12 | C11 | 76.1° | 58.4° |
| H131 | C13 | C12 | H121 | 163.9° | 178.9° |
| H131 | C13 | C12 | H122 | 41.5° | 65.1° |
| H132 | C13 | C12 | C11 | 50.0° | 59.2° |
| H132 | C13 | C12 | H121 | 70.0° | 61.3° |
| H132 | C13 | C12 | H122 | 167.7° | 177.3° |
| C11 | C12 | H121 | H122 | 117.9° | 117.8° |
| C12 | C11 | C10 | H111 | 120.0° | 122.5° |
| C12 | C11 | C10 | H112 | 114.7° | 122.4° |
| C12 | C11 | H111 | H112 | 115.5° | 116.5° |
| C12 | C11 | C10 | C9 | 50.3° | 176.4° |
| C12 | C11 | C10 | H101 | 69.7° | 60.0° |
| C12 | C11 | C10 | H102 | 169.2° | 55.3° |
| H121 | C12 | C11 | C10 | 7.4° | 56.5° |
| H121 | C12 | C11 | H111 | 127.4° | 178.8° |
| H121 | C12 | C11 | H112 | 107.2° | 66.1° |
| H122 | C12 | C11 | C10 | 114.9° | 58.9° |
| H122 | C12 | C11 | H111 | 5.1° | 63.4° |
| H122 | C12 | C11 | H112 | 130.4° | 178.5° |
| C10 | C11 | H111 | H112 | 115.5° | 116.8° |
| C11 | C10 | C9 | H101 | 120.0° | 123.0° |
| C11 | C10 | C9 | H102 | 118.9° | 120.5° |
| C11 | C10 | H101 | H102 | 118.9° | 116.5° |
| C11 | C10 | C9 | C8 | 82.7° | 179.5° |
| C11 | C10 | C9 | H91 | 157.3° | 60.0° |
| C11 | C10 | C9 | H92 | 37.1° | 56.4° |
| H111 | C11 | C10 | C9 | 170.3° | 53.9° |
| H111 | C11 | C10 | H101 | 50.3° | 177.4° |
| H111 | C11 | C10 | H102 | 70.8° | 67.2° |
| H112 | C11 | C10 | C9 | 64.3° | 61.2° |
| H112 | C11 | C10 | H101 | 175.7° | 62.3° |
| H112 | C11 | C10 | H102 | 54.6° | 177.7° |
| C9 | C10 | H101 | H102 | 119.0° | 118.2° |
| C10 | C9 | C8 | H91 | 120.0° | 121.0° |
| C10 | C9 | C8 | H92 | 119.8° | 123.6° |
| C10 | C9 | H91 | H92 | 119.9° | 119.0° |
| C10 | C9 | C8 | C7 | 108.0° | 177.4° |
| C10 | C9 | C8 | H81 | 132.0° | 60.0° |
| C10 | C9 | C8 | H82 | 8.7° | 55.1° |
| H101 | C10 | C9 | C8 | 37.3° | 56.5° |
| H101 | C10 | C9 | H91 | 82.7° | 176.9° |
| H101 | C10 | C9 | H92 | 157.1° | 66.6° |
| H102 | C10 | C9 | C8 | 158.4° | 59.9° |
| H102 | C10 | C9 | H91 | 38.4° | 60.5° |
| H102 | C10 | C9 | H92 | 81.8° | 176.9° |
| C8 | C9 | H91 | H92 | 119.8° | 117.4° |
| C9 | C8 | C7 | H81 | 120.0° | 122.4° |
| C9 | C8 | C7 | H82 | 116.8° | 122.6° |
| C9 | C8 | H81 | H82 | 117.1° | 116.8° |
| C9 | C8 | C7 | C6 | 106.9° | 176.4° |
| C9 | C8 | C7 | H71 | 133.1° | 60.0° |
| C9 | C8 | C7 | H72 | 13.0° | 55.5° |
| H91 | C9 | C8 | C7 | 12.0° | 61.6° |
| H91 | C9 | C8 | H81 | 108.1° | 61.0° |
| H91 | C9 | C8 | H82 | 128.7° | 176.1° |
| H92 | C9 | C8 | C7 | 132.2° | 53.8° |
| H92 | C9 | C8 | H81 | 12.1° | 176.4° |
| H92 | C9 | C8 | H82 | 111.1° | 68.5° |
| C7 | C8 | H81 | H82 | 117.1° | 116.4° |
| C8 | C7 | C6 | H71 | 120.0° | 123.7° |
| C8 | C7 | C6 | H72 | 119.9° | 120.4° |
| C8 | C7 | H71 | H72 | 119.9° | 116.6° |
| C8 | C7 | C6 | C5 | 150.6° | 178.7° |
| C8 | C7 | C6 | H61 | 30.6° | 59.9° |
| C8 | C7 | C6 | H62 | 88.5° | 57.8° |
| H81 | C8 | C7 | C6 | 13.1° | 61.2° |
| H81 | C8 | C7 | H71 | 106.9° | 62.4° |
| H81 | C8 | C7 | H72 | 133.0° | 177.8° |
| H82 | C8 | C7 | C6 | 136.3° | 53.9° |
| H82 | C8 | C7 | H71 | 16.4° | 177.5° |
| H82 | C8 | C7 | H72 | 103.7° | 67.1° |
| C6 | C7 | H71 | H72 | 119.9° | 117.7° |
| C7 | C6 | C5 | H61 | 120.0° | 121.4° |
| C7 | C6 | C5 | H62 | 120.9° | 121.6° |
| C7 | C6 | H61 | H62 | 121.0° | 119.6° |
| C7 | C6 | C5 | C4 | 169.7° | 178.7° |
| C7 | C6 | C5 | H51 | 70.3° | 60.0° |
| C7 | C6 | C5 | H52 | 55.4° | 57.1° |
| H71 | C7 | C6 | C5 | 89.4° | 55.0° |
| H71 | C7 | C6 | H61 | 150.6° | 176.4° |
| H71 | C7 | C6 | H62 | 31.5° | 65.8° |
| H72 | C7 | C6 | C5 | 30.7° | 60.9° |
| H72 | C7 | C6 | H61 | 89.3° | 60.5° |
| H72 | C7 | C6 | H62 | 151.6° | 178.3° |
| C5 | C6 | H61 | H62 | 120.9° | 118.1° |
| C6 | C5 | C4 | H51 | 120.0° | 121.3° |
| C6 | C5 | C4 | H52 | 114.4° | 120.9° |
| C6 | C5 | H51 | H52 | 115.3° | 118.2° |
| C6 | C5 | C4 | C3 | 22.0° | 179.4° |
| C6 | C5 | C4 | H41 | 141.9° | 60.0° |
| C6 | C5 | C4 | H42 | 95.2° | 56.6° |
| H61 | C6 | C5 | C4 | 49.7° | 60.0° |
| H61 | C6 | C5 | H51 | 169.7° | 61.3° |
| H61 | C6 | C5 | H52 | 64.6° | 178.5° |
| H62 | C6 | C5 | C4 | 69.4° | 57.1° |
| H62 | C6 | C5 | H51 | 50.6° | 178.4° |
| H62 | C6 | C5 | H52 | 176.3° | 64.5° |
| C4 | C5 | H51 | H52 | 115.3° | 119.6° |
| C5 | C4 | C3 | H41 | 120.0° | 121.2° |
| C5 | C4 | C3 | H42 | 117.1° | 122.8° |
| C5 | C4 | H41 | H42 | 117.4° | 118.4° |
| C5 | C4 | C3 | C2 | 99.1° | 178.7° |
| C5 | C4 | C3 | H31 | 20.9° | 60.0° |
| C5 | C4 | C3 | H32 | 141.5° | 55.5° |
| H51 | C5 | C4 | C3 | 98.0° | 59.4° |
| H51 | C5 | C4 | H41 | 22.0° | 61.3° |
| H51 | C5 | C4 | H42 | 144.9° | 177.9° |
| H52 | C5 | C4 | C3 | 136.3° | 58.4° |
| H52 | C5 | C4 | H41 | 103.7° | 179.1° |
| H52 | C5 | C4 | H42 | 19.2° | 64.3° |
| C3 | C4 | H41 | H42 | 117.4° | 117.7° |
| C4 | C3 | C2 | H31 | 120.0° | 120.4° |
| C4 | C3 | C2 | H32 | 119.4° | 122.8° |
| C4 | C3 | H31 | H32 | 119.4° | 117.4° |
| C4 | C3 | C2 | I1 | 117.0° | 179.7° |
| C4 | C3 | C2 | H21 | 123.0° | 60.0° |
| C4 | C3 | C2 | H22 | 4.8° | 58.8° |
| H41 | C4 | C3 | C2 | 140.9° | 60.1° |
| H41 | C4 | C3 | H31 | 99.1° | 61.2° |
| H41 | C4 | C3 | H32 | 21.5° | 176.7° |
| H42 | C4 | C3 | C2 | 18.0° | 55.9° |
| H42 | C4 | C3 | H31 | 138.0° | 177.2° |
| H42 | C4 | C3 | H32 | 101.4° | 67.3° |
| C2 | C3 | H31 | H32 | 119.4° | 119.1° |
| C3 | C2 | I1 | H21 | 120.0° | 121.6° |
| C3 | C2 | I1 | H22 | 121.9° | 121.3° |
| C3 | C2 | H21 | H22 | 122.0° | 120.3° |
| H31 | C3 | C2 | I1 | 3.0° | 59.3° |
| H31 | C3 | C2 | H21 | 117.0° | 179.7° |
| H31 | C3 | C2 | H22 | 124.8° | 61.5° |
| H32 | C3 | C2 | I1 | 123.6° | 57.5° |
| H32 | C3 | C2 | H21 | 3.6° | 62.9° |
| H32 | C3 | C2 | H22 | 114.5° | 178.3° |
| I1 | C2 | H21 | H22 | 122.0° | 118.1° |
