QEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C25 | N15 | sing | 1.47Å | 1.44Å | |
| C24 | N18 | sing | 1.47Å | 1.39Å | |
| O05 | C06 | sing | 1.43Å | 1.41Å | |
| O05 | C04 | sing | 1.36Å | 1.36Å | |
| C04 | C07 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.37Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C07 | C08 | sing | 1.40Å | 1.45Å | Aromatic |
| C03 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.38Å | 1.50Å | |
| N15 | C16 | sing | 1.47Å | 1.44Å | |
| C08 | C09 | doub | 1.42Å | 1.38Å | Aromatic |
| C08 | C14 | sing | 1.42Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.44Å | Aromatic |
| C09 | N11 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.32Å | |
| N18 | C17 | sing | 1.47Å | 1.38Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.57Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| O23 | C22 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | N15 | 114.5° | 109.4° |
| C25 | C24 | N18 | 119.8° | 109.3° |
| C25 | C24 | H241 | 106.8° | 109.5° |
| C25 | C24 | H242 | 106.8° | 109.5° |
| C24 | C25 | H251 | 108.2° | 109.5° |
| C24 | C25 | H252 | 108.2° | 109.5° |
| C25 | N15 | C14 | 123.8° | 111.0° |
| C25 | N15 | C16 | 108.4° | 110.8° |
| N15 | C25 | H251 | 108.2° | 109.5° |
| N15 | C25 | H252 | 108.2° | 109.5° |
| C24 | N18 | C19 | 109.5° | 111.0° |
| C24 | N18 | C17 | 117.9° | 110.9° |
| N18 | C24 | H241 | 106.8° | 109.5° |
| N18 | C24 | H242 | 106.8° | 109.5° |
| C06 | O05 | C04 | 121.6° | 117.0° |
| O05 | C06 | H063 | 109.5° | 109.5° |
| O05 | C06 | H061 | 109.5° | 109.5° |
| O05 | C06 | H062 | 109.5° | 109.5° |
| O05 | C04 | C07 | 118.8° | 119.6° |
| O05 | C04 | C03 | 117.1° | 119.6° |
| C07 | C04 | C03 | 124.1° | 120.7° |
| C04 | C07 | C08 | 117.1° | 119.7° |
| C04 | C07 | H071 | 121.4° | 120.1° |
| C04 | C03 | O02 | 121.9° | 119.7° |
| C04 | C03 | C10 | 117.9° | 120.7° |
| C03 | O02 | C01 | 115.7° | 117.0° |
| O02 | C03 | C10 | 120.2° | 119.7° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| C07 | C08 | C09 | 119.3° | 120.0° |
| C07 | C08 | C14 | 126.0° | 121.9° |
| C08 | C07 | H071 | 121.5° | 120.2° |
| C03 | C10 | C09 | 121.3° | 119.6° |
| C03 | C10 | H101 | 119.3° | 120.2° |
| C14 | N15 | C16 | 127.8° | 111.0° |
| N15 | C14 | C08 | 123.9° | 120.9° |
| N15 | C14 | N13 | 115.0° | 120.9° |
| N15 | C16 | C17 | 106.8° | 109.4° |
| N15 | C16 | H161 | 110.2° | 109.5° |
| N15 | C16 | H162 | 110.2° | 109.5° |
| C09 | C08 | C14 | 114.7° | 118.1° |
| C08 | C09 | C10 | 120.3° | 119.4° |
| C08 | C09 | N11 | 120.8° | 118.7° |
| C08 | C14 | N13 | 121.0° | 118.2° |
| C10 | C09 | N11 | 118.8° | 121.9° |
| C09 | C10 | H101 | 119.3° | 120.2° |
| C09 | N11 | C12 | 122.6° | 120.5° |
| C14 | N13 | C12 | 122.6° | 121.5° |
| N13 | C12 | N11 | 118.3° | 122.9° |
| N13 | C12 | H121 | 120.8° | 118.6° |
| N11 | C12 | H121 | 120.8° | 118.5° |
| C19 | N18 | C17 | 109.9° | 111.0° |
| N18 | C19 | C20 | 114.6° | 109.5° |
| N18 | C19 | H192 | 108.2° | 109.5° |
| N18 | C19 | H191 | 108.2° | 109.5° |
| N18 | C17 | C16 | 117.1° | 109.3° |
| N18 | C17 | H171 | 107.5° | 109.5° |
| N18 | C17 | H172 | 107.5° | 109.5° |
| C16 | C17 | H171 | 107.5° | 109.5° |
| C16 | C17 | H172 | 107.5° | 109.5° |
| C17 | C16 | H161 | 110.2° | 109.5° |
| C17 | C16 | H162 | 110.2° | 109.5° |
| C19 | C20 | C21 | 112.6° | 109.5° |
| C19 | C20 | H201 | 108.7° | 109.4° |
| C19 | C20 | H202 | 108.7° | 109.4° |
| C20 | C19 | H192 | 108.2° | 109.4° |
| C20 | C19 | H191 | 108.2° | 109.4° |
| C20 | C21 | C22 | 111.0° | 109.5° |
| C21 | C20 | H201 | 108.7° | 109.5° |
| C21 | C20 | H202 | 108.7° | 109.5° |
| C20 | C21 | H212 | 109.1° | 109.5° |
| C20 | C21 | H211 | 109.1° | 109.5° |
| O23 | C22 | C21 | 110.0° | 109.5° |
| O23 | C22 | H221 | 109.3° | 109.5° |
| O23 | C22 | H222 | 109.4° | 109.5° |
| C22 | O23 | H231 | 109.5° | 114.0° |
| C22 | C21 | H212 | 109.1° | 109.4° |
| C22 | C21 | H211 | 109.1° | 109.5° |
| C21 | C22 | H221 | 109.4° | 109.4° |
| C21 | C22 | H222 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H192 | C19 | H191 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | N15 | H251 | 120.7° | 120.0° |
| C24 | C25 | N15 | H252 | 120.8° | 120.0° |
| C25 | C24 | N18 | H241 | 121.5° | 119.9° |
| C25 | C24 | N18 | H242 | 121.5° | 119.9° |
| C24 | C25 | N15 | C14 | 134.1° | 176.8° |
| C24 | C25 | N15 | C16 | 45.6° | 59.3° |
| C25 | C24 | N18 | C19 | 117.5° | 176.8° |
| C25 | C24 | N18 | C17 | 9.0° | 59.3° |
| C25 | C24 | H241 | H242 | 115.3° | 120.1° |
| C24 | C25 | H251 | H252 | 117.7° | 120.1° |
| N15 | C25 | C24 | N18 | 6.5° | 58.4° |
| C25 | N15 | C14 | C16 | 179.6° | 123.8° |
| C25 | N15 | C14 | C08 | 110.3° | 118.1° |
| C25 | N15 | C14 | N13 | 67.3° | 61.9° |
| C25 | N15 | C16 | C17 | 67.1° | 59.4° |
| N15 | C25 | C24 | H241 | 128.0° | 178.3° |
| N15 | C25 | C24 | H242 | 114.9° | 61.6° |
| C25 | N15 | C16 | H161 | 173.3° | 60.7° |
| C25 | N15 | C16 | H162 | 52.5° | 179.3° |
| N15 | C25 | H251 | H252 | 117.7° | 120.0° |
| C24 | N18 | C19 | C17 | 130.9° | 123.8° |
| C24 | N18 | C17 | C16 | 14.8° | 59.4° |
| C24 | N18 | C19 | C20 | 56.3° | 170.0° |
| C24 | N18 | C17 | H171 | 135.9° | 60.6° |
| C24 | N18 | C17 | H172 | 106.3° | 179.3° |
| N18 | C24 | H241 | H242 | 115.3° | 120.1° |
| C24 | N18 | C19 | H192 | 177.1° | 70.0° |
| C24 | N18 | C19 | H191 | 64.4° | 50.0° |
| N18 | C24 | C25 | H251 | 127.2° | 178.4° |
| N18 | C24 | C25 | H252 | 114.2° | 61.6° |
| C06 | O05 | C04 | C07 | 166.6° | 0.1° |
| C06 | O05 | C04 | C03 | 15.0° | 180.0° |
| O05 | C06 | H063 | H061 | 120.0° | 120.0° |
| O05 | C06 | H063 | H062 | 120.0° | 120.0° |
| O05 | C06 | H061 | H062 | 120.0° | 120.1° |
| O05 | C04 | C07 | C03 | 178.3° | 179.9° |
| O05 | C04 | C03 | O02 | 1.1° | 0.1° |
| O05 | C04 | C07 | C08 | 179.2° | 180.0° |
| O05 | C04 | C03 | C10 | 179.0° | 180.0° |
| C04 | O05 | C06 | H063 | 180.0° | 60.0° |
| C04 | O05 | C06 | H061 | 60.0° | 60.0° |
| C04 | O05 | C06 | H062 | 60.0° | 180.0° |
| O05 | C04 | C07 | H071 | 0.8° | 0.1° |
| C07 | C04 | C03 | O02 | 177.3° | 180.0° |
| C04 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C04 | C03 | C10 | 0.6° | 0.0° |
| C04 | C07 | C08 | C09 | 2.0° | 0.0° |
| C04 | C07 | C08 | C14 | 178.7° | 180.0° |
| C04 | C03 | O02 | C10 | 177.8° | 179.9° |
| C04 | C03 | O02 | C01 | 159.2° | 179.9° |
| C03 | C04 | C07 | C08 | 0.9° | 0.0° |
| C04 | C03 | C10 | C09 | 1.4° | 0.0° |
| C04 | C03 | C10 | H101 | 178.6° | 179.7° |
| C03 | C04 | C07 | H071 | 179.1° | 179.9° |
| O02 | C03 | C10 | C09 | 176.5° | 180.0° |
| O02 | C03 | C10 | H101 | 3.5° | 0.3° |
| C03 | O02 | C01 | H011 | 180.0° | 179.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.1° |
| C01 | O02 | C03 | C10 | 22.9° | 0.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 119.9° |
| O02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C07 | C08 | C14 | N15 | 2.4° | 0.0° |
| C07 | C08 | C09 | C14 | 179.4° | 180.0° |
| C07 | C08 | C09 | C10 | 2.8° | 0.0° |
| C07 | C08 | C09 | N11 | 178.2° | 179.7° |
| C07 | C08 | C14 | N13 | 179.9° | 180.0° |
| C03 | C10 | C09 | C08 | 2.6° | 0.0° |
| C03 | C10 | C09 | H101 | 180.0° | 179.7° |
| C03 | C10 | C09 | N11 | 178.1° | 179.7° |
| N15 | C14 | C08 | C09 | 177.0° | 180.0° |
| N15 | C14 | C08 | N13 | 177.5° | 180.0° |
| N15 | C14 | N13 | C12 | 179.4° | 179.7° |
| C14 | N15 | C16 | C17 | 112.6° | 176.8° |
| C14 | N15 | C16 | H161 | 7.0° | 63.2° |
| C14 | N15 | C16 | H162 | 127.8° | 56.9° |
| C14 | N15 | C25 | H251 | 13.3° | 56.8° |
| C14 | N15 | C25 | H252 | 105.2° | 63.2° |
| C16 | N15 | C14 | C08 | 70.0° | 118.1° |
| C16 | N15 | C14 | N13 | 112.3° | 61.9° |
| N15 | C16 | C17 | N18 | 53.9° | 58.4° |
| N15 | C16 | C17 | H161 | 119.6° | 120.0° |
| N15 | C16 | C17 | H162 | 119.6° | 119.9° |
| N15 | C16 | C17 | H171 | 175.0° | 61.5° |
| N15 | C16 | C17 | H172 | 67.1° | 178.4° |
| N15 | C16 | H161 | H162 | 121.2° | 120.0° |
| C16 | N15 | C25 | H251 | 166.4° | 179.3° |
| C16 | N15 | C25 | H252 | 75.1° | 60.7° |
| C08 | C09 | C10 | N11 | 175.5° | 179.8° |
| C09 | C08 | C14 | N13 | 0.5° | 0.0° |
| C08 | C09 | N11 | C12 | 2.2° | 0.2° |
| C08 | C09 | C10 | H101 | 177.4° | 179.7° |
| C09 | C08 | C07 | H071 | 178.0° | 179.9° |
| C14 | C08 | C09 | C10 | 177.8° | 180.0° |
| C14 | C08 | C09 | N11 | 2.3° | 0.3° |
| C08 | C14 | N13 | C12 | 1.7° | 0.3° |
| C14 | C08 | C07 | H071 | 1.3° | 0.1° |
| C10 | C09 | N11 | C12 | 177.7° | 180.0° |
| C09 | N11 | C12 | N13 | 0.0° | 0.1° |
| N11 | C09 | C10 | H101 | 1.9° | 0.0° |
| C09 | N11 | C12 | H121 | 179.9° | 180.0° |
| C14 | N13 | C12 | N11 | 2.0° | 0.4° |
| C14 | N13 | C12 | H121 | 178.0° | 179.7° |
| N13 | C12 | N11 | H121 | 180.0° | 179.9° |
| C19 | N18 | C17 | C16 | 141.1° | 176.8° |
| N18 | C19 | C20 | H192 | 120.8° | 120.0° |
| N18 | C19 | C20 | H191 | 120.8° | 120.0° |
| N18 | C19 | C20 | C21 | 127.6° | 180.0° |
| C19 | N18 | C17 | H171 | 97.8° | 63.3° |
| C19 | N18 | C17 | H172 | 20.0° | 56.9° |
| N18 | C19 | C20 | H201 | 112.0° | 60.0° |
| N18 | C19 | C20 | H202 | 7.1° | 60.0° |
| C19 | N18 | C24 | H241 | 121.0° | 56.9° |
| C19 | N18 | C24 | H242 | 3.9° | 63.3° |
| N18 | C19 | H192 | H191 | 117.7° | 120.1° |
| N18 | C17 | C16 | H171 | 121.1° | 120.0° |
| N18 | C17 | C16 | H172 | 121.1° | 120.0° |
| C17 | N18 | C19 | C20 | 74.6° | 66.2° |
| N18 | C17 | H171 | H172 | 116.5° | 120.1° |
| C17 | N18 | C24 | H241 | 112.5° | 179.2° |
| C17 | N18 | C24 | H242 | 130.5° | 60.6° |
| N18 | C17 | C16 | H161 | 173.5° | 61.6° |
| N18 | C17 | C16 | H162 | 65.7° | 178.4° |
| C17 | N18 | C19 | H192 | 46.2° | 53.8° |
| C17 | N18 | C19 | H191 | 164.6° | 173.8° |
| C16 | C17 | H171 | H172 | 116.6° | 120.0° |
| C17 | C16 | H161 | H162 | 121.2° | 120.0° |
| C19 | C20 | C21 | H201 | 120.5° | 120.0° |
| C19 | C20 | C21 | H202 | 120.5° | 120.0° |
| C19 | C20 | C21 | C22 | 149.7° | 180.0° |
| C19 | C20 | H201 | H202 | 118.6° | 119.9° |
| C19 | C20 | C21 | H212 | 29.5° | 60.0° |
| C19 | C20 | C21 | H211 | 90.1° | 60.0° |
| C20 | C19 | H192 | H191 | 117.7° | 119.9° |
| C20 | C21 | C22 | O23 | 31.1° | 180.0° |
| C20 | C21 | C22 | H212 | 120.2° | 120.0° |
| C20 | C21 | C22 | H211 | 120.2° | 120.0° |
| C21 | C20 | H201 | H202 | 118.6° | 120.0° |
| C20 | C21 | H212 | H211 | 119.3° | 120.0° |
| C20 | C21 | C22 | H221 | 151.2° | 60.0° |
| C20 | C21 | C22 | H222 | 89.0° | 60.0° |
| C21 | C20 | C19 | H192 | 6.8° | 60.0° |
| C21 | C20 | C19 | H191 | 111.7° | 60.0° |
| O23 | C22 | C21 | H221 | 120.1° | 120.0° |
| O23 | C22 | C21 | H222 | 120.1° | 120.1° |
| O23 | C22 | C21 | H212 | 151.3° | 60.0° |
| O23 | C22 | C21 | H211 | 89.1° | 59.9° |
| O23 | C22 | H221 | H222 | 119.8° | 120.1° |
| C22 | C21 | C20 | H201 | 89.8° | 60.0° |
| C22 | C21 | C20 | H202 | 29.2° | 60.0° |
| C22 | C21 | H212 | H211 | 119.3° | 119.9° |
| C21 | C22 | H221 | H222 | 119.8° | 119.9° |
| C21 | C22 | O23 | H231 | 180.0° | 180.0° |
| H171 | C17 | C16 | H161 | 65.4° | 178.5° |
| H171 | C17 | C16 | H162 | 55.4° | 58.4° |
| H172 | C17 | C16 | H161 | 52.5° | 58.4° |
| H172 | C17 | C16 | H162 | 173.3° | 61.7° |
| H201 | C20 | C21 | H212 | 150.0° | 60.0° |
| H201 | C20 | C21 | H211 | 30.4° | NaN° |
| H201 | C20 | C19 | H192 | 127.3° | 180.0° |
| H201 | C20 | C19 | H191 | 8.8° | 60.1° |
| H202 | C20 | C21 | H212 | 91.0° | 180.0° |
| H202 | C20 | C21 | H211 | 149.5° | 60.0° |
| H202 | C20 | C19 | H192 | 113.7° | 60.1° |
| H202 | C20 | C19 | H191 | 127.8° | NaN° |
| H212 | C21 | C22 | H221 | 88.6° | NaN° |
| H212 | C21 | C22 | H222 | 31.2° | 60.1° |
| H211 | C21 | C22 | H221 | 30.9° | 60.1° |
| H211 | C21 | C22 | H222 | 150.8° | 180.0° |
| H221 | C22 | O23 | H231 | 59.9° | 60.0° |
| H222 | C22 | O23 | H231 | 59.9° | 60.0° |
| H241 | C24 | C25 | H251 | 111.3° | 61.7° |
| H241 | C24 | C25 | H252 | 7.2° | 58.3° |
| H242 | C24 | C25 | H251 | 5.8° | 58.4° |
| H242 | C24 | C25 | H252 | 124.3° | 178.5° |
| H011 | C01 | H013 | H012 | 120.0° | 119.9° |
| H063 | C06 | H061 | H062 | 120.0° | 119.9° |
