OHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.52Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.52Å | 1.53Å | |
| C11 | O12 | doub | 1.23Å | 1.23Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O9 | doub | 1.23Å | 1.23Å | |
| C8 | N7 | sing | 1.39Å | 1.33Å | |
| N7 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | O6 | doub | 1.22Å | 1.23Å | |
| C4 | OAP | sing | 1.43Å | 1.46Å | |
| C2 | OAP | sing | 1.37Å | 1.36Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| N7 | H7 | sing | 1.02Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 110.0° | 111.3° |
| C20 | C21 | H211 | 109.5° | 111.1° |
| C20 | C21 | H212 | 109.5° | 110.9° |
| C20 | C21 | H213 | 109.4° | 110.3° |
| C21 | C20 | H201 | 109.3° | 109.2° |
| C21 | C20 | H202 | 109.2° | 108.7° |
| C20 | C19 | C18 | 112.7° | 113.5° |
| C19 | C20 | H201 | 109.3° | 109.8° |
| C19 | C20 | H202 | 109.2° | 110.4° |
| C20 | C19 | H191 | 108.4° | 109.9° |
| C20 | C19 | H192 | 107.7° | 109.0° |
| C19 | C18 | C17 | 110.7° | 115.9° |
| C18 | C19 | H191 | 108.4° | 110.2° |
| C18 | C19 | H192 | 107.7° | 107.9° |
| C19 | C18 | H181 | 109.1° | 108.3° |
| C19 | C18 | H182 | 108.8° | 108.8° |
| C18 | C17 | C16 | 111.2° | 113.4° |
| C17 | C18 | H181 | 109.1° | 108.8° |
| C17 | C18 | H182 | 108.8° | 108.5° |
| C18 | C17 | H171 | 108.9° | 107.8° |
| C18 | C17 | H172 | 108.5° | 110.2° |
| C17 | C16 | C15 | 110.1° | 111.2° |
| C16 | C17 | H171 | 108.9° | 109.1° |
| C16 | C17 | H172 | 108.5° | 109.8° |
| C17 | C16 | H161 | 109.3° | 109.7° |
| C17 | C16 | H162 | 109.1° | 109.3° |
| C16 | C15 | C14 | 109.8° | 113.3° |
| C15 | C16 | H161 | 109.2° | 109.5° |
| C15 | C16 | H162 | 109.1° | 109.7° |
| C16 | C15 | H151 | 109.4° | 109.8° |
| C16 | C15 | H152 | 109.3° | 108.8° |
| C15 | C14 | C13 | 110.4° | 114.6° |
| C14 | C15 | H151 | 109.3° | 110.3° |
| C14 | C15 | H152 | 109.3° | 107.9° |
| C15 | C14 | H141 | 109.1° | 108.4° |
| C15 | C14 | H142 | 108.9° | 109.0° |
| C14 | C13 | C11 | 112.2° | 113.3° |
| C13 | C14 | H141 | 109.2° | 109.4° |
| C13 | C14 | H142 | 108.9° | 108.7° |
| C14 | C13 | H131 | 108.5° | 109.4° |
| C14 | C13 | H132 | 107.9° | 110.5° |
| C13 | C11 | O12 | 121.6° | 122.4° |
| C13 | C11 | C10 | 117.5° | 116.7° |
| C11 | C13 | H131 | 108.6° | 106.8° |
| C11 | C13 | H132 | 107.9° | 109.3° |
| O12 | C11 | C10 | 120.9° | 120.9° |
| C11 | C10 | C8 | 109.2° | 113.8° |
| C11 | C10 | H101 | 109.5° | 108.4° |
| C11 | C10 | H102 | 109.6° | 108.5° |
| C10 | C8 | O9 | 121.3° | 122.6° |
| C10 | C8 | N7 | 115.0° | 112.0° |
| C8 | C10 | H101 | 109.6° | 108.4° |
| C8 | C10 | H102 | 109.6° | 110.4° |
| O9 | C8 | N7 | 123.7° | 125.5° |
| C8 | N7 | C1 | 122.5° | 123.2° |
| C8 | N7 | H7 | 118.8° | 118.4° |
| N7 | C1 | C5 | 110.3° | 113.2° |
| N7 | C1 | C2 | 110.5° | 110.3° |
| C1 | N7 | H7 | 118.8° | 118.4° |
| N7 | C1 | H1 | 105.9° | 109.5° |
| C1 | C5 | C4 | 100.5° | 102.2° |
| C5 | C1 | C2 | 101.3° | 101.9° |
| C5 | C1 | H1 | 114.5° | 112.3° |
| C1 | C5 | H5C1 | 112.6° | 110.7° |
| C1 | C5 | H5C2 | 114.5° | 113.4° |
| C5 | C4 | OAP | 107.2° | 104.9° |
| C4 | C5 | H5C1 | 112.6° | 109.7° |
| C4 | C5 | H5C2 | 114.5° | 113.1° |
| C5 | C4 | H4C1 | 110.2° | 112.4° |
| C5 | C4 | H4C2 | 110.7° | 112.0° |
| C1 | C2 | O6 | 124.3° | 126.3° |
| C1 | C2 | OAP | 111.2° | 109.2° |
| C2 | C1 | H1 | 114.3° | 109.3° |
| O6 | C2 | OAP | 124.6° | 124.4° |
| C4 | OAP | C2 | 107.1° | 109.7° |
| OAP | C4 | H4C1 | 110.2° | 108.6° |
| OAP | C4 | H4C2 | 110.7° | 109.7° |
| H211 | C21 | H212 | 109.5° | 108.3° |
| H211 | C21 | H213 | 109.5° | 108.1° |
| H212 | C21 | H213 | 109.5° | 108.1° |
| H201 | C20 | H202 | 109.9° | 107.3° |
| H191 | C19 | H192 | 112.0° | 106.1° |
| H181 | C18 | H182 | 110.5° | 106.2° |
| H171 | C17 | H172 | 110.8° | 106.2° |
| H161 | C16 | H162 | 110.0° | 107.4° |
| H151 | C15 | H152 | 109.7° | 106.5° |
| H141 | C14 | H142 | 110.2° | 106.4° |
| H131 | C13 | H132 | 111.7° | 107.3° |
| H101 | C10 | H102 | 109.3° | 107.1° |
| H5C1 | C5 | H5C2 | 102.7° | 107.7° |
| H4C1 | C4 | H4C2 | 107.7° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H201 | 120.0° | 121.0° |
| C21 | C20 | C19 | H202 | 119.8° | 120.8° |
| C21 | C20 | C19 | C18 | 175.8° | 176.1° |
| 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 | H201 | H202 | 119.8° | 117.6° |
| C21 | C20 | C19 | H191 | 64.2° | 60.0° |
| C21 | C20 | C19 | H192 | 57.2° | 55.9° |
| C20 | C19 | C18 | H191 | 120.0° | 123.7° |
| C20 | C19 | C18 | H192 | 118.6° | 120.8° |
| C20 | C19 | C18 | C17 | 84.2° | 177.6° |
| C19 | C20 | C21 | H211 | 85.0° | 60.2° |
| C19 | C20 | C21 | H212 | 155.0° | 60.3° |
| C19 | C20 | C21 | H213 | 35.0° | 180.0° |
| C19 | C20 | H201 | H202 | 119.8° | 120.1° |
| C20 | C19 | H191 | H192 | 118.7° | 117.7° |
| C20 | C19 | C18 | H181 | 35.8° | 60.0° |
| C20 | C19 | C18 | H182 | 156.3° | 55.1° |
| C19 | C18 | C17 | H181 | 120.0° | 122.2° |
| C19 | C18 | C17 | H182 | 119.5° | 122.7° |
| C19 | C18 | C17 | C16 | 68.9° | 179.1° |
| C18 | C19 | C20 | H201 | 55.8° | 55.1° |
| C18 | C19 | C20 | H202 | 64.4° | 63.0° |
| C18 | C19 | H191 | H192 | 118.7° | 116.6° |
| C19 | C18 | H181 | H182 | 119.5° | 116.7° |
| C19 | C18 | C17 | H171 | 51.1° | 60.0° |
| C19 | C18 | C17 | H172 | 171.8° | 55.5° |
| C18 | C17 | C16 | H171 | 120.0° | 120.2° |
| C18 | C17 | C16 | H172 | 119.3° | 123.7° |
| C18 | C17 | C16 | C15 | 168.3° | 179.8° |
| C17 | C18 | C19 | H191 | 155.7° | 53.9° |
| C17 | C18 | C19 | H192 | 34.3° | 61.6° |
| C17 | C18 | H181 | H182 | 119.5° | 116.6° |
| C18 | C17 | H171 | H172 | 119.3° | 118.1° |
| C18 | C17 | C16 | H161 | 71.7° | 59.0° |
| C18 | C17 | C16 | H162 | 48.6° | 58.5° |
| C17 | C16 | C15 | H161 | 120.0° | 121.3° |
| C17 | C16 | C15 | H162 | 119.7° | 121.0° |
| C17 | C16 | C15 | C14 | 166.1° | 178.7° |
| C16 | C17 | C18 | H181 | 171.1° | 56.9° |
| C16 | C17 | C18 | H182 | 50.6° | 58.3° |
| C16 | C17 | H171 | H172 | 119.3° | 118.3° |
| C17 | C16 | H161 | H162 | 119.7° | 118.7° |
| C17 | C16 | C15 | H151 | 46.1° | 54.9° |
| C17 | C16 | C15 | H152 | 74.0° | 61.3° |
| C16 | C15 | C14 | H151 | 120.0° | 123.5° |
| C16 | C15 | C14 | H152 | 119.9° | 120.6° |
| C16 | C15 | C14 | C13 | 69.1° | 176.5° |
| C15 | C16 | C17 | H171 | 48.3° | 60.0° |
| C15 | C16 | C17 | H172 | 72.4° | 56.0° |
| C15 | C16 | H161 | H162 | 119.7° | 119.0° |
| C16 | C15 | H151 | H152 | 119.9° | 117.6° |
| C16 | C15 | C14 | H141 | 170.9° | 54.0° |
| C16 | C15 | C14 | H142 | 50.5° | 61.5° |
| C15 | C14 | C13 | H141 | 120.0° | 122.0° |
| C15 | C14 | C13 | H142 | 119.6° | 122.1° |
| C15 | C14 | C13 | C11 | 160.1° | 178.0° |
| C14 | C15 | C16 | H161 | 73.9° | 60.0° |
| C14 | C15 | C16 | H162 | 46.4° | 57.7° |
| C14 | C15 | H151 | H152 | 119.8° | 116.8° |
| C15 | C14 | H141 | H142 | 119.6° | 117.1° |
| C15 | C14 | C13 | H131 | 79.9° | 58.9° |
| C15 | C14 | C13 | H132 | 41.3° | 59.0° |
| C14 | C13 | C11 | H131 | 120.0° | 120.6° |
| C14 | C13 | C11 | H132 | 118.8° | 123.7° |
| C14 | C13 | C11 | O12 | 3.3° | 1.0° |
| C14 | C13 | C11 | C10 | 176.9° | 179.4° |
| C13 | C14 | C15 | H151 | 50.9° | 60.0° |
| C13 | C14 | C15 | H152 | 171.0° | 56.0° |
| C13 | C14 | H141 | H142 | 119.6° | 117.2° |
| C14 | C13 | H131 | H132 | 118.9° | 119.9° |
| C13 | C11 | O12 | C10 | 179.8° | 179.5° |
| C13 | C11 | C10 | C8 | 167.1° | 150.7° |
| C11 | C13 | C14 | H141 | 40.1° | 59.9° |
| C11 | C13 | C14 | H142 | 80.3° | 55.9° |
| C11 | C13 | H131 | H132 | 118.9° | 117.0° |
| C13 | C11 | C10 | H101 | 47.1° | 30.0° |
| C13 | C11 | C10 | H102 | 72.8° | 86.0° |
| O12 | C11 | C10 | C8 | 12.8° | 28.9° |
| O12 | C11 | C13 | H131 | 116.7° | 119.6° |
| O12 | C11 | C13 | H132 | 122.1° | 124.7° |
| O12 | C11 | C10 | H101 | 132.8° | 149.6° |
| O12 | C11 | C10 | H102 | 107.3° | 94.4° |
| C11 | C10 | C8 | H101 | 120.0° | 120.7° |
| C11 | C10 | C8 | H102 | 120.1° | 122.3° |
| C11 | C10 | C8 | O9 | 81.7° | 31.6° |
| C11 | C10 | C8 | N7 | 98.3° | 149.3° |
| C10 | C11 | C13 | H131 | 63.1° | 60.0° |
| C10 | C11 | C13 | H132 | 58.1° | 55.7° |
| C11 | C10 | H101 | H102 | 120.1° | 116.9° |
| C10 | C8 | O9 | N7 | 180.0° | 179.0° |
| C10 | C8 | N7 | C1 | 179.9° | 179.1° |
| C8 | C10 | H101 | H102 | 120.1° | 119.1° |
| C10 | C8 | N7 | H7 | 0.1° | 0.9° |
| O9 | C8 | N7 | C1 | 0.1° | 0.0° |
| O9 | C8 | C10 | H101 | 38.3° | 89.1° |
| O9 | C8 | C10 | H102 | 158.3° | 153.9° |
| O9 | C8 | N7 | H7 | 179.9° | 180.0° |
| C8 | N7 | C1 | H7 | 180.0° | 180.0° |
| C8 | N7 | C1 | C5 | 136.3° | 96.2° |
| C8 | N7 | C1 | C2 | 112.4° | 150.3° |
| N7 | C8 | C10 | H101 | 141.7° | 90.0° |
| N7 | C8 | C10 | H102 | 21.8° | 27.0° |
| C8 | N7 | C1 | H1 | 11.9° | 30.0° |
| N7 | C1 | C5 | C2 | 117.1° | 118.4° |
| N7 | C1 | C5 | H1 | 119.3° | 124.7° |
| N7 | C1 | C5 | C4 | 150.9° | 150.7° |
| N7 | C1 | C2 | H1 | 119.3° | 120.5° |
| N7 | C1 | C2 | O6 | 35.1° | 40.5° |
| N7 | C1 | C2 | OAP | 144.7° | 141.6° |
| N7 | C1 | C5 | H5C1 | 89.1° | 33.9° |
| N7 | C1 | C5 | H5C2 | 27.8° | 87.2° |
| C1 | C5 | C4 | H5C1 | 120.0° | 117.5° |
| C1 | C5 | C4 | H5C2 | 123.2° | 122.3° |
| C5 | C1 | C2 | H1 | 123.7° | 119.0° |
| C5 | C1 | C2 | O6 | 152.1° | 161.0° |
| C1 | C5 | C4 | OAP | 31.4° | 33.4° |
| C5 | C1 | C2 | OAP | 27.7° | 21.1° |
| C5 | C1 | N7 | H7 | 43.7° | 83.8° |
| C1 | C5 | H5C1 | H5C2 | 123.7° | 124.5° |
| C1 | C5 | C4 | H4C1 | 88.6° | 84.4° |
| C1 | C5 | C4 | H4C2 | 152.3° | 152.4° |
| C4 | C5 | C1 | C2 | 33.8° | 32.3° |
| C5 | C4 | OAP | H4C1 | 120.0° | 120.3° |
| C5 | C4 | OAP | H4C2 | 120.9° | 120.5° |
| C5 | C4 | OAP | C2 | 15.3° | 21.3° |
| C4 | C5 | C1 | H1 | 89.8° | 84.6° |
| C4 | C5 | H5C1 | H5C2 | 123.6° | 123.5° |
| C5 | C4 | H4C1 | H4C2 | 120.9° | 124.8° |
| C1 | C2 | O6 | OAP | 179.8° | 177.6° |
| C1 | C2 | OAP | C4 | 8.0° | 0.1° |
| C2 | C1 | N7 | H7 | 67.6° | 29.7° |
| C2 | C1 | C5 | H5C1 | 153.8° | 84.5° |
| C2 | C1 | C5 | H5C2 | 89.3° | 154.4° |
| O6 | C2 | OAP | C4 | 171.8° | 178.1° |
| O6 | C2 | C1 | H1 | 84.2° | 80.0° |
| OAP | C4 | C5 | H5C1 | 151.4° | 84.1° |
| OAP | C4 | C5 | H5C2 | 91.8° | 155.7° |
| OAP | C4 | H4C1 | H4C2 | 120.9° | 119.5° |
| OAP | C2 | C1 | H1 | 96.0° | 97.9° |
| C2 | OAP | C4 | H4C1 | 104.7° | 99.1° |
| C2 | OAP | C4 | H4C2 | 136.2° | 141.8° |
| H211 | C21 | H212 | H213 | 120.0° | 116.9° |
| H211 | C21 | C20 | H201 | 155.0° | 61.2° |
| H211 | C21 | C20 | H202 | 34.8° | 177.9° |
| H212 | C21 | C20 | H201 | 35.0° | 178.3° |
| H212 | C21 | C20 | H202 | 85.2° | 61.5° |
| H213 | C21 | C20 | H201 | 85.0° | 58.6° |
| H213 | C21 | C20 | H202 | 154.8° | 58.1° |
| H201 | C20 | C19 | H191 | 175.8° | 179.0° |
| H201 | C20 | C19 | H192 | 62.9° | 65.1° |
| H202 | C20 | C19 | H191 | 55.6° | 60.8° |
| H202 | C20 | C19 | H192 | 177.0° | 176.7° |
| H191 | C19 | C18 | H181 | 84.3° | 176.3° |
| H191 | C19 | C18 | H182 | 36.3° | 68.6° |
| H192 | C19 | C18 | H181 | 154.4° | 60.9° |
| H192 | C19 | C18 | H182 | 85.1° | 175.9° |
| H181 | C18 | C17 | H171 | 68.9° | 177.8° |
| H181 | C18 | C17 | H172 | 51.8° | 66.7° |
| H182 | C18 | C17 | H171 | 170.6° | 62.7° |
| H182 | C18 | C17 | H172 | 68.7° | 178.2° |
| H171 | C17 | C16 | H161 | 168.3° | 61.2° |
| H171 | C17 | C16 | H162 | 71.4° | 178.7° |
| H172 | C17 | C16 | H161 | 47.6° | 177.3° |
| H172 | C17 | C16 | H162 | 167.9° | 65.2° |
| H161 | C16 | C15 | H151 | 166.1° | 176.3° |
| H161 | C16 | C15 | H152 | 46.0° | 60.1° |
| H162 | C16 | C15 | H151 | 73.6° | 66.1° |
| H162 | C16 | C15 | H152 | 166.2° | 177.7° |
| H151 | C15 | C14 | H141 | 69.1° | 177.5° |
| H151 | C15 | C14 | H142 | 170.5° | 62.0° |
| H152 | C15 | C14 | H141 | 51.0° | 66.6° |
| H152 | C15 | C14 | H142 | 69.4° | 177.9° |
| H141 | C14 | C13 | H131 | 160.1° | 179.0° |
| H141 | C14 | C13 | H132 | 78.7° | 63.1° |
| H142 | C14 | C13 | H131 | 39.7° | 63.2° |
| H142 | C14 | C13 | H132 | 160.9° | 178.9° |
| H7 | N7 | C1 | H1 | 168.1° | 150.0° |
| H1 | C1 | C5 | H5C1 | 30.2° | 158.6° |
| H1 | C1 | C5 | H5C2 | 147.1° | 37.5° |
| H5C1 | C5 | C4 | H4C1 | 31.4° | 158.2° |
| H5C1 | C5 | C4 | H4C2 | 87.7° | 34.9° |
| H5C2 | C5 | C4 | H4C1 | 148.2° | 37.9° |
| H5C2 | C5 | C4 | H4C2 | 29.1° | 85.3° |
