OHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.52Å | 1.56Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.58Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.59Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 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 | 1.55Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C13 | C11 | sing | 1.52Å | 1.55Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | O12 | doub | 1.23Å | 1.22Å | |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C8 | O9 | doub | 1.23Å | 1.22Å | |
| C8 | N7 | sing | 1.39Å | 1.31Å | |
| N7 | C1 | sing | 1.43Å | 1.46Å | |
| N7 | HN7 | sing | 1.02Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C5 | C4 | sing | 1.52Å | 1.54Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | N3 | sing | 1.44Å | 1.47Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | sing | 1.39Å | 1.33Å | |
| N3 | HN3 | sing | 1.02Å | 1.00Å | |
| C2 | O6 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | H211 | 109.5° | 111.0° |
| C20 | C21 | H212 | 109.4° | 111.0° |
| C20 | C21 | H213 | 109.5° | 110.3° |
| C21 | C20 | C19 | 113.5° | 111.4° |
| C21 | C20 | H201 | 108.1° | 109.2° |
| C21 | C20 | H202 | 107.2° | 108.6° |
| H211 | C21 | H212 | 109.4° | 108.3° |
| H211 | C21 | H213 | 109.5° | 108.1° |
| H212 | C21 | H213 | 109.5° | 108.1° |
| C19 | C20 | H201 | 108.2° | 109.9° |
| C19 | C20 | H202 | 107.2° | 110.3° |
| C20 | C19 | C18 | 114.7° | 113.5° |
| C20 | C19 | H191 | 107.8° | 109.9° |
| C20 | C19 | H192 | 106.6° | 109.0° |
| H201 | C20 | H202 | 112.7° | 107.4° |
| C18 | C19 | H191 | 107.8° | 110.1° |
| C18 | C19 | H192 | 106.6° | 107.9° |
| C19 | C18 | C17 | 114.2° | 115.9° |
| C19 | C18 | H181 | 107.9° | 108.3° |
| C19 | C18 | H182 | 106.8° | 108.9° |
| H191 | C19 | H192 | 113.7° | 106.1° |
| C17 | C18 | H181 | 107.9° | 108.7° |
| C17 | C18 | H182 | 106.8° | 108.4° |
| C18 | C17 | C16 | 114.8° | 113.4° |
| C18 | C17 | H171 | 107.7° | 107.8° |
| C18 | C17 | H172 | 106.5° | 110.2° |
| H181 | C18 | H182 | 113.3° | 106.2° |
| C16 | C17 | H171 | 107.7° | 109.1° |
| C16 | C17 | H172 | 106.5° | 109.8° |
| C17 | C16 | C15 | 115.1° | 111.2° |
| C17 | C16 | H161 | 107.6° | 109.6° |
| C17 | C16 | H162 | 106.3° | 109.3° |
| H171 | C17 | H172 | 113.7° | 106.2° |
| C15 | C16 | H161 | 107.6° | 109.5° |
| C15 | C16 | H162 | 106.4° | 109.6° |
| C16 | C15 | C14 | 113.1° | 113.4° |
| C16 | C15 | H151 | 108.3° | 109.8° |
| C16 | C15 | H152 | 107.5° | 108.8° |
| H161 | C16 | H162 | 114.0° | 107.5° |
| C14 | C15 | H151 | 108.3° | 110.2° |
| C14 | C15 | H152 | 107.4° | 107.9° |
| C15 | C14 | C13 | 116.7° | 114.6° |
| C15 | C14 | H141 | 107.1° | 108.4° |
| C15 | C14 | H142 | 105.5° | 108.9° |
| H151 | C15 | H152 | 112.3° | 106.5° |
| C13 | C14 | H141 | 107.1° | 109.5° |
| C13 | C14 | H142 | 105.5° | 108.7° |
| C14 | C13 | C11 | 112.6° | 113.3° |
| C14 | C13 | H131 | 108.4° | 109.5° |
| C14 | C13 | H132 | 107.7° | 110.5° |
| H141 | C14 | H142 | 115.3° | 106.4° |
| C11 | C13 | H131 | 108.4° | 106.8° |
| C11 | C13 | H132 | 107.7° | 109.3° |
| C13 | C11 | C10 | 117.2° | 116.6° |
| C13 | C11 | O12 | 121.9° | 122.5° |
| H131 | C13 | H132 | 112.0° | 107.3° |
| C10 | C11 | O12 | 120.9° | 120.9° |
| C11 | C10 | C8 | 114.5° | 113.8° |
| C11 | C10 | H101 | 107.8° | 108.4° |
| C11 | C10 | H102 | 106.7° | 108.5° |
| C8 | C10 | H101 | 107.9° | 108.4° |
| C8 | C10 | H102 | 106.7° | 110.4° |
| C10 | C8 | O9 | 121.8° | 122.6° |
| C10 | C8 | N7 | 114.6° | 112.0° |
| H101 | C10 | H102 | 113.4° | 107.2° |
| O9 | C8 | N7 | 123.6° | 125.4° |
| C8 | N7 | C1 | 120.0° | 123.2° |
| C8 | N7 | HN7 | 120.0° | 118.4° |
| C1 | N7 | HN7 | 120.0° | 118.4° |
| N7 | C1 | C2 | 106.1° | 110.0° |
| N7 | C1 | C5 | 113.6° | 113.7° |
| N7 | C1 | H1 | 106.9° | 108.9° |
| C2 | C1 | C5 | 102.0° | 103.0° |
| C2 | C1 | H1 | 117.7° | 109.1° |
| C1 | C2 | N3 | 111.6° | 106.7° |
| C1 | C2 | O6 | 123.3° | 126.3° |
| C5 | C1 | H1 | 110.7° | 111.8° |
| C1 | C5 | C4 | 101.7° | 103.2° |
| C1 | C5 | H51 | 112.1° | 110.6° |
| C1 | C5 | H52 | 113.8° | 112.9° |
| C4 | C5 | H51 | 112.2° | 109.8° |
| C4 | C5 | H52 | 113.8° | 112.8° |
| C5 | C4 | N3 | 104.5° | 103.4° |
| C5 | C4 | H41 | 111.1° | 112.0° |
| C5 | C4 | H42 | 112.2° | 113.0° |
| H51 | C5 | H52 | 103.7° | 107.5° |
| N3 | C4 | H41 | 111.2° | 108.1° |
| N3 | C4 | H42 | 112.2° | 110.1° |
| C4 | N3 | C2 | 108.9° | 112.7° |
| C4 | N3 | HN3 | 125.6° | 123.9° |
| H41 | C4 | H42 | 105.7° | 109.9° |
| C2 | N3 | HN3 | 125.6° | 123.4° |
| N3 | C2 | O6 | 125.0° | 127.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | H211 | H212 | 120.0° | 122.1° |
| C20 | C21 | H211 | H213 | 120.0° | 121.1° |
| C20 | C21 | H212 | H213 | 120.0° | 121.0° |
| C21 | C20 | C19 | H201 | 120.0° | 121.1° |
| C21 | C20 | C19 | H202 | 118.2° | 120.7° |
| C21 | C20 | H201 | H202 | 118.3° | 117.6° |
| C21 | C20 | C19 | C18 | 174.4° | 176.2° |
| C21 | C20 | C19 | H191 | 54.4° | 60.0° |
| C21 | C20 | C19 | H192 | 67.9° | 55.9° |
| H211 | C21 | H212 | H213 | 120.0° | 116.9° |
| H211 | C21 | C20 | C19 | 84.6° | 60.3° |
| H211 | C21 | C20 | H201 | 155.4° | 61.2° |
| H211 | C21 | C20 | H202 | 33.6° | 178.0° |
| H212 | C21 | C20 | C19 | 155.5° | 60.2° |
| H212 | C21 | C20 | H201 | 35.5° | 178.3° |
| H212 | C21 | C20 | H202 | 86.3° | 61.5° |
| H213 | C21 | C20 | C19 | 35.4° | 180.0° |
| H213 | C21 | C20 | H201 | 84.6° | 58.5° |
| H213 | C21 | C20 | H202 | 153.6° | 58.3° |
| C19 | C20 | H201 | H202 | 118.3° | 120.0° |
| C20 | C19 | C18 | H191 | 120.0° | 123.7° |
| C20 | C19 | C18 | H192 | 117.7° | 120.9° |
| C20 | C19 | H191 | H192 | 117.9° | 117.7° |
| C20 | C19 | C18 | C17 | 149.9° | 177.6° |
| C20 | C19 | C18 | H181 | 90.2° | 60.0° |
| C20 | C19 | C18 | H182 | 32.0° | 55.1° |
| H201 | C20 | C19 | C18 | 54.4° | 55.1° |
| H201 | C20 | C19 | H191 | 65.5° | 178.9° |
| H201 | C20 | C19 | H192 | 172.1° | 65.2° |
| H202 | C20 | C19 | C18 | 67.3° | 63.1° |
| H202 | C20 | C19 | H191 | 172.7° | 60.7° |
| H202 | C20 | C19 | H192 | 50.3° | 176.7° |
| C18 | C19 | H191 | H192 | 117.9° | 116.6° |
| C19 | C18 | C17 | H181 | 120.0° | 122.2° |
| C19 | C18 | C17 | H182 | 117.9° | 122.7° |
| C19 | C18 | H181 | H182 | 118.0° | 116.8° |
| C19 | C18 | C17 | C16 | 179.6° | 179.0° |
| C19 | C18 | C17 | H171 | 60.4° | 60.0° |
| C19 | C18 | C17 | H172 | 62.0° | 55.5° |
| H191 | C19 | C18 | C17 | 29.9° | 53.9° |
| H191 | C19 | C18 | H181 | 149.9° | 176.3° |
| H191 | C19 | C18 | H182 | 88.0° | 68.6° |
| H192 | C19 | C18 | C17 | 92.5° | 61.6° |
| H192 | C19 | C18 | H181 | 27.5° | 60.9° |
| H192 | C19 | C18 | H182 | 149.6° | 175.9° |
| C17 | C18 | H181 | H182 | 118.1° | 116.4° |
| C18 | C17 | C16 | H171 | 120.0° | 120.2° |
| C18 | C17 | C16 | H172 | 117.6° | 123.8° |
| C18 | C17 | H171 | H172 | 117.8° | 118.1° |
| C18 | C17 | C16 | C15 | 173.2° | 179.8° |
| C18 | C17 | C16 | H161 | 66.8° | 59.0° |
| C18 | C17 | C16 | H162 | 55.8° | 58.6° |
| H181 | C18 | C17 | C16 | 59.6° | 56.8° |
| H181 | C18 | C17 | H171 | 179.6° | 177.7° |
| H181 | C18 | C17 | H172 | 58.0° | 66.8° |
| H182 | C18 | C17 | C16 | 62.6° | 58.2° |
| H182 | C18 | C17 | H171 | 57.5° | 62.7° |
| H182 | C18 | C17 | H172 | 179.8° | 178.2° |
| C16 | C17 | H171 | H172 | 117.8° | 118.3° |
| C17 | C16 | C15 | H161 | 120.0° | 121.3° |
| C17 | C16 | C15 | H162 | 117.5° | 121.0° |
| C17 | C16 | H161 | H162 | 117.7° | 118.7° |
| C17 | C16 | C15 | C14 | 92.3° | 178.7° |
| C17 | C16 | C15 | H151 | 27.7° | 55.0° |
| C17 | C16 | C15 | H152 | 149.3° | 61.2° |
| H171 | C17 | C16 | C15 | 53.2° | 60.0° |
| H171 | C17 | C16 | H161 | 173.2° | 61.2° |
| H171 | C17 | C16 | H162 | 64.2° | 178.8° |
| H172 | C17 | C16 | C15 | 69.2° | 56.0° |
| H172 | C17 | C16 | H161 | 50.8° | 177.2° |
| H172 | C17 | C16 | H162 | 173.4° | 65.2° |
| C15 | C16 | H161 | H162 | 117.7° | 119.0° |
| C16 | C15 | C14 | H151 | 120.0° | 123.5° |
| C16 | C15 | C14 | H152 | 118.4° | 120.6° |
| C16 | C15 | H151 | H152 | 118.6° | 117.6° |
| C16 | C15 | C14 | C13 | 150.8° | 176.6° |
| C16 | C15 | C14 | H141 | 30.8° | 53.9° |
| C16 | C15 | C14 | H142 | 92.5° | 61.4° |
| H161 | C16 | C15 | C14 | 27.7° | 60.0° |
| H161 | C16 | C15 | H151 | 147.7° | 176.2° |
| H161 | C16 | C15 | H152 | 90.7° | 60.1° |
| H162 | C16 | C15 | C14 | 150.2° | 57.7° |
| H162 | C16 | C15 | H151 | 89.8° | 66.1° |
| H162 | C16 | C15 | H152 | 31.8° | 177.8° |
| C14 | C15 | H151 | H152 | 118.5° | 116.8° |
| C15 | C14 | C13 | H141 | 120.0° | 122.0° |
| C15 | C14 | C13 | H142 | 116.7° | 122.1° |
| C15 | C14 | H141 | H142 | 117.0° | 117.0° |
| C15 | C14 | C13 | C11 | 104.5° | 178.0° |
| C15 | C14 | C13 | H131 | 135.5° | 58.9° |
| C15 | C14 | C13 | H132 | 14.1° | 59.0° |
| H151 | C15 | C14 | C13 | 89.2° | 60.0° |
| H151 | C15 | C14 | H141 | 150.8° | 177.4° |
| H151 | C15 | C14 | H142 | 27.4° | 62.0° |
| H152 | C15 | C14 | C13 | 32.3° | 55.9° |
| H152 | C15 | C14 | H141 | 87.6° | 66.7° |
| H152 | C15 | C14 | H142 | 149.0° | 177.9° |
| C13 | C14 | H141 | H142 | 117.0° | 117.3° |
| C14 | C13 | C11 | H131 | 120.0° | 120.6° |
| C14 | C13 | C11 | H132 | 118.6° | 123.7° |
| C14 | C13 | H131 | H132 | 118.7° | 119.9° |
| C14 | C13 | C11 | C10 | 94.9° | 179.4° |
| C14 | C13 | C11 | O12 | 84.3° | 0.9° |
| H141 | C14 | C13 | C11 | 135.5° | 59.9° |
| H141 | C14 | C13 | H131 | 15.5° | 179.0° |
| H141 | C14 | C13 | H132 | 105.9° | 63.1° |
| H142 | C14 | C13 | C11 | 12.1° | 55.9° |
| H142 | C14 | C13 | H131 | 107.9° | 63.2° |
| H142 | C14 | C13 | H132 | 130.7° | 178.9° |
| C11 | C13 | H131 | H132 | 118.7° | 117.1° |
| C13 | C11 | C10 | O12 | 179.3° | 179.7° |
| C13 | C11 | C10 | C8 | 167.1° | 150.7° |
| C13 | C11 | C10 | H101 | 47.1° | 30.0° |
| C13 | C11 | C10 | H102 | 75.1° | 86.1° |
| H131 | C13 | C11 | C10 | 145.1° | 60.0° |
| H131 | C13 | C11 | O12 | 35.7° | 119.7° |
| H132 | C13 | C11 | C10 | 23.7° | 55.7° |
| H132 | C13 | C11 | O12 | 157.1° | 124.6° |
| C11 | C10 | C8 | H101 | 120.0° | 120.7° |
| C11 | C10 | C8 | H102 | 117.8° | 122.2° |
| C11 | C10 | H101 | H102 | 117.9° | 116.9° |
| C11 | C10 | C8 | O9 | 86.0° | 31.6° |
| C11 | C10 | C8 | N7 | 95.3° | 149.3° |
| O12 | C11 | C10 | C8 | 13.6° | 29.0° |
| O12 | C11 | C10 | H101 | 133.6° | 149.7° |
| O12 | C11 | C10 | H102 | 104.2° | 94.3° |
| C8 | C10 | H101 | H102 | 118.0° | 119.1° |
| C10 | C8 | O9 | N7 | 178.5° | 179.0° |
| C10 | C8 | N7 | C1 | 177.2° | 179.0° |
| C10 | C8 | N7 | HN7 | 2.8° | 0.9° |
| H101 | C10 | C8 | O9 | 34.0° | 89.1° |
| H101 | C10 | C8 | N7 | 144.7° | 90.0° |
| H102 | C10 | C8 | O9 | 156.2° | 153.8° |
| H102 | C10 | C8 | N7 | 22.4° | 27.1° |
| O9 | C8 | N7 | C1 | 1.4° | 0.0° |
| O9 | C8 | N7 | HN7 | 178.6° | 180.0° |
| C8 | N7 | C1 | HN7 | 180.0° | 179.9° |
| C8 | N7 | C1 | C2 | 158.3° | 179.5° |
| C8 | N7 | C1 | C5 | 90.5° | 65.5° |
| C8 | N7 | C1 | H1 | 31.9° | 60.0° |
| N7 | C1 | C2 | C5 | 119.2° | 121.6° |
| N7 | C1 | C2 | H1 | 119.6° | 119.5° |
| N7 | C1 | C5 | H1 | 120.3° | 123.9° |
| N7 | C1 | C5 | C4 | 144.8° | 150.7° |
| N7 | C1 | C5 | H51 | 95.3° | 33.3° |
| N7 | C1 | C5 | H52 | 22.0° | 87.2° |
| N7 | C1 | C2 | N3 | 140.0° | 142.2° |
| N7 | C1 | C2 | O6 | 38.9° | 40.2° |
| HN7 | N7 | C1 | C2 | 21.7° | 0.6° |
| HN7 | N7 | C1 | C5 | 89.5° | 114.5° |
| HN7 | N7 | C1 | H1 | 148.1° | 120.1° |
| C2 | C1 | C5 | H1 | 126.0° | 117.0° |
| C2 | C1 | C5 | C4 | 31.0° | 31.6° |
| C2 | C1 | C5 | H51 | 151.0° | 85.8° |
| C2 | C1 | C5 | H52 | 91.7° | 153.7° |
| C1 | C2 | N3 | C4 | 0.2° | 0.7° |
| C1 | C2 | N3 | O6 | 178.9° | 177.6° |
| C1 | C2 | N3 | HN3 | 179.8° | 177.1° |
| C1 | C5 | C4 | H51 | 120.0° | 117.9° |
| C1 | C5 | C4 | H52 | 122.8° | 122.2° |
| C1 | C5 | H51 | H52 | 123.2° | 123.7° |
| C1 | C5 | C4 | N3 | 32.1° | 31.3° |
| C1 | C5 | C4 | H41 | 152.1° | 84.9° |
| C1 | C5 | C4 | H42 | 89.8° | 150.3° |
| C5 | C1 | C2 | N3 | 20.9° | 20.6° |
| C5 | C1 | C2 | O6 | 158.1° | 161.8° |
| H1 | C1 | C5 | C4 | 95.0° | 85.4° |
| H1 | C1 | C5 | H51 | 25.0° | 157.2° |
| H1 | C1 | C5 | H52 | 142.3° | 36.7° |
| H1 | C1 | C2 | N3 | 100.4° | 98.3° |
| H1 | C1 | C2 | O6 | 80.6° | 79.3° |
| C4 | C5 | H51 | H52 | 123.1° | 123.1° |
| C5 | C4 | N3 | H41 | 120.0° | 118.9° |
| C5 | C4 | N3 | H42 | 121.9° | 121.0° |
| C5 | C4 | H41 | H42 | 122.0° | 126.5° |
| C5 | C4 | N3 | C2 | 20.4° | 19.6° |
| C5 | C4 | N3 | HN3 | 159.6° | 162.6° |
| H51 | C5 | C4 | N3 | 152.1° | 86.7° |
| H51 | C5 | C4 | H41 | 88.0° | 157.1° |
| H51 | C5 | C4 | H42 | 30.2° | 32.4° |
| H52 | C5 | C4 | N3 | 90.7° | 153.4° |
| H52 | C5 | C4 | H41 | 29.3° | 37.2° |
| H52 | C5 | C4 | H42 | 147.4° | 87.5° |
| N3 | C4 | H41 | H42 | 122.0° | 120.2° |
| C4 | N3 | C2 | HN3 | 180.0° | 177.8° |
| C4 | N3 | C2 | O6 | 178.8° | 178.3° |
| H41 | C4 | N3 | C2 | 140.4° | 99.3° |
| H41 | C4 | N3 | HN3 | 39.7° | 78.5° |
| H42 | C4 | N3 | C2 | 101.5° | 140.6° |
| H42 | C4 | N3 | HN3 | 78.5° | 41.6° |
| HN3 | N3 | C2 | O6 | 1.3° | 0.5° |
