A1ETP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.55Å | 1.32Å | |
| C23 | N19 | sing | 1.49Å | 1.58Å | |
| C22 | C21 | sing | 1.55Å | 1.46Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.47Å | 1.19Å | |
| N19 | C20 | sing | 1.48Å | 1.25Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.54Å | 1.56Å | |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| C14 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| O12 | C11 | sing | 1.36Å | 1.43Å | |
| C11 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C28 | C09 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.47Å | 1.49Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| N08 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.45Å | Aromatic |
| C02 | BR01 | sing | 1.89Å | 1.95Å | |
| C02 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | N19 | 107.7° | 103.3° |
| C23 | C22 | C21 | 105.9° | 102.9° |
| C23 | C22 | H221 | 110.4° | 110.7° |
| C23 | C22 | H222 | 110.4° | 110.9° |
| C22 | C23 | H232 | 109.9° | 110.6° |
| C22 | C23 | H231 | 109.9° | 110.7° |
| C23 | N19 | C18 | 114.0° | 111.0° |
| C23 | N19 | C20 | 109.4° | 105.7° |
| N19 | C23 | H232 | 109.9° | 110.5° |
| N19 | C23 | H231 | 109.9° | 110.7° |
| C22 | C21 | C20 | 104.8° | 105.1° |
| C22 | C21 | H211 | 110.6° | 110.3° |
| C22 | C21 | H212 | 110.7° | 110.4° |
| C21 | C22 | H221 | 110.4° | 110.8° |
| C21 | C22 | H222 | 110.4° | 110.7° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | C18 | 118.2° | 120.0° |
| C16 | C17 | C24 | 119.9° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C18 | N19 | C20 | 114.7° | 111.3° |
| N19 | C18 | C17 | 106.5° | 109.4° |
| N19 | C18 | H181 | 110.2° | 109.5° |
| N19 | C18 | H182 | 110.2° | 109.5° |
| N19 | C20 | C21 | 105.7° | 107.2° |
| N19 | C20 | H201 | 110.4° | 110.0° |
| N19 | C20 | H202 | 110.4° | 109.9° |
| C15 | C14 | C13 | 117.4° | 120.0° |
| C15 | C14 | C25 | 120.4° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C18 | C17 | C24 | 121.9° | 120.0° |
| C17 | C18 | H181 | 110.2° | 109.4° |
| C17 | C18 | H182 | 110.2° | 109.5° |
| C17 | C24 | C25 | 120.1° | 120.0° |
| C17 | C24 | H241 | 120.0° | 120.0° |
| C21 | C20 | H201 | 110.4° | 109.9° |
| C21 | C20 | H202 | 110.4° | 109.9° |
| C20 | C21 | H211 | 110.7° | 110.3° |
| C20 | C21 | H212 | 110.6° | 110.3° |
| C27 | C26 | C11 | 119.6° | 120.1° |
| C26 | C27 | C28 | 120.2° | 120.6° |
| C27 | C26 | H261 | 120.2° | 119.9° |
| C26 | C27 | H271 | 119.9° | 119.7° |
| C26 | C11 | O12 | 120.4° | 120.1° |
| C26 | C11 | C10 | 120.2° | 119.7° |
| C11 | C26 | H261 | 120.2° | 120.0° |
| C27 | C28 | C09 | 120.2° | 120.2° |
| C28 | C27 | H271 | 119.9° | 119.7° |
| C27 | C28 | H281 | 119.9° | 119.9° |
| C13 | C14 | C25 | 122.2° | 119.9° |
| C14 | C13 | O12 | 112.8° | 109.5° |
| C14 | C13 | H131 | 108.6° | 109.4° |
| C14 | C13 | H132 | 108.6° | 109.5° |
| C14 | C25 | C24 | 119.6° | 120.0° |
| C14 | C25 | H251 | 120.2° | 120.0° |
| C13 | O12 | C11 | 107.1° | 117.0° |
| O12 | C13 | H131 | 108.7° | 109.5° |
| O12 | C13 | H132 | 108.7° | 109.4° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 120.2° | 120.0° |
| O12 | C11 | C10 | 119.3° | 120.2° |
| C11 | C10 | C09 | 120.2° | 120.1° |
| C11 | C10 | C04 | 133.8° | 133.4° |
| C28 | C09 | C10 | 119.6° | 119.3° |
| C28 | C09 | N08 | 131.7° | 132.3° |
| C09 | C28 | H281 | 119.9° | 119.9° |
| C09 | C10 | C04 | 106.1° | 106.5° |
| C10 | C09 | N08 | 108.7° | 108.4° |
| C10 | C04 | C03 | 133.2° | 133.5° |
| C10 | C04 | C05 | 106.6° | 106.5° |
| C09 | N08 | C05 | 110.3° | 110.2° |
| C09 | N08 | H081 | 124.8° | 124.9° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C04 | C03 | C02 | 119.9° | 119.8° |
| C04 | C03 | H031 | 120.0° | 120.1° |
| C04 | C05 | N08 | 108.3° | 108.4° |
| C04 | C05 | C06 | 119.9° | 119.3° |
| N08 | C05 | C06 | 131.9° | 132.3° |
| C05 | N08 | H081 | 124.8° | 124.9° |
| C03 | C02 | BR01 | 120.0° | 119.9° |
| C03 | C02 | C07 | 120.0° | 120.2° |
| C02 | C03 | H031 | 120.0° | 120.1° |
| C05 | C06 | C07 | 120.0° | 120.1° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| BR01 | C02 | C07 | 120.0° | 119.9° |
| C02 | C07 | C06 | 120.1° | 120.6° |
| C02 | C07 | H071 | 120.0° | 119.7° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | H071 | 119.9° | 119.7° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.9° |
| H211 | C21 | H212 | 109.5° | 110.3° |
| H221 | C22 | H222 | 109.4° | 110.6° |
| H232 | C23 | H231 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | N19 | H232 | 119.7° | 118.4° |
| C22 | C23 | N19 | H231 | 119.7° | 118.5° |
| C23 | C22 | C21 | H221 | 119.5° | 118.4° |
| C23 | C22 | C21 | H222 | 119.5° | 118.5° |
| C22 | C23 | N19 | C18 | 126.2° | 159.7° |
| C22 | C23 | N19 | C20 | 3.9° | 39.0° |
| C23 | C22 | C21 | C20 | 25.4° | 21.9° |
| C23 | C22 | C21 | H211 | 93.9° | 97.0° |
| C23 | C22 | C21 | H212 | 144.7° | 140.9° |
| C23 | C22 | H221 | H222 | 121.6° | 123.3° |
| C22 | C23 | H232 | H231 | 120.8° | 123.1° |
| N19 | C23 | C22 | C21 | 18.7° | 37.3° |
| C23 | N19 | C18 | C20 | 127.3° | 117.4° |
| C23 | N19 | C18 | C17 | 137.9° | 170.0° |
| C23 | N19 | C20 | C21 | 12.0° | 25.1° |
| C23 | N19 | C18 | H181 | 102.6° | 50.0° |
| C23 | N19 | C18 | H182 | 18.3° | 70.0° |
| C23 | N19 | C20 | H201 | 107.4° | 144.5° |
| C23 | N19 | C20 | H202 | 131.4° | 94.3° |
| N19 | C23 | C22 | H221 | 138.2° | 155.7° |
| N19 | C23 | C22 | H222 | 100.8° | 81.1° |
| N19 | C23 | H232 | H231 | 120.8° | 123.1° |
| C22 | C21 | C20 | N19 | 23.2° | 1.1° |
| C22 | C21 | C20 | H211 | 119.2° | 118.9° |
| C22 | C21 | C20 | H212 | 119.3° | 119.0° |
| C22 | C21 | C20 | H201 | 96.3° | 120.6° |
| C22 | C21 | C20 | H202 | 142.6° | 118.3° |
| C22 | C21 | H211 | H212 | 122.2° | 122.2° |
| C21 | C22 | H221 | H222 | 121.6° | 123.1° |
| C21 | C22 | C23 | H232 | 138.4° | 81.0° |
| C21 | C22 | C23 | H231 | 101.0° | 155.8° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C15 | C16 | C17 | C24 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C25 | 0.4° | 0.3° |
| C16 | C17 | C18 | N19 | 25.4° | 90.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C17 | C18 | C24 | 179.1° | 180.0° |
| C16 | C17 | C24 | C25 | 0.1° | 0.2° |
| C17 | C16 | C15 | H151 | 179.8° | 180.0° |
| C16 | C17 | C18 | H181 | 144.9° | 150.0° |
| C16 | C17 | C18 | H182 | 94.2° | 30.0° |
| C16 | C17 | C24 | H241 | 179.9° | 180.0° |
| N19 | C18 | C17 | H181 | 119.5° | 119.9° |
| N19 | C18 | C17 | H182 | 119.6° | 120.0° |
| N19 | C18 | C17 | C24 | 153.7° | 90.0° |
| C18 | N19 | C20 | C21 | 141.6° | 145.6° |
| N19 | C18 | H181 | H182 | 121.3° | 120.1° |
| C18 | N19 | C20 | H201 | 22.2° | 94.9° |
| C18 | N19 | C20 | H202 | 99.0° | 26.2° |
| C18 | N19 | C23 | H232 | 6.4° | 41.3° |
| C18 | N19 | C23 | H231 | 114.1° | 81.8° |
| C20 | N19 | C18 | C17 | 94.8° | 72.7° |
| N19 | C20 | C21 | H201 | 119.4° | 119.5° |
| N19 | C20 | C21 | H202 | 119.4° | 119.4° |
| C20 | N19 | C18 | H181 | 24.8° | 167.4° |
| C20 | N19 | C18 | H182 | 145.6° | 47.4° |
| N19 | C20 | H201 | H202 | 121.7° | 121.1° |
| N19 | C20 | C21 | H211 | 96.1° | 120.0° |
| N19 | C20 | C21 | H212 | 142.4° | 117.9° |
| C20 | N19 | C23 | H232 | 123.6° | 79.4° |
| C20 | N19 | C23 | H231 | 115.9° | 157.5° |
| C15 | C14 | C13 | C25 | 179.6° | 179.8° |
| C15 | C14 | C13 | O12 | 167.9° | 89.7° |
| C15 | C14 | C25 | C24 | 0.4° | 0.5° |
| C15 | C14 | C13 | H131 | 47.4° | 30.3° |
| C15 | C14 | C13 | H132 | 71.6° | 150.3° |
| C14 | C15 | C16 | H161 | 179.8° | 179.9° |
| C15 | C14 | C25 | H251 | 179.6° | 179.7° |
| C18 | C17 | C24 | C25 | 179.2° | 179.8° |
| C18 | C17 | C16 | H161 | 0.8° | 0.0° |
| C17 | C18 | H181 | H182 | 121.4° | 120.0° |
| C18 | C17 | C24 | H241 | 0.8° | 0.0° |
| C17 | C24 | C25 | C14 | 0.1° | 0.5° |
| C17 | C24 | C25 | H241 | 180.0° | 179.8° |
| C24 | C17 | C16 | H161 | 179.9° | 180.0° |
| C24 | C17 | C18 | H181 | 34.2° | 30.0° |
| C24 | C17 | C18 | H182 | 86.8° | 150.0° |
| C17 | C24 | C25 | H251 | 179.9° | 179.8° |
| C21 | C20 | H201 | H202 | 121.8° | 121.1° |
| C20 | C21 | H211 | H212 | 122.2° | 122.1° |
| C20 | C21 | C22 | H221 | 144.9° | 140.3° |
| C20 | C21 | C22 | H222 | 94.1° | 96.6° |
| C27 | C26 | C11 | H261 | 180.0° | 179.8° |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C27 | C26 | C11 | O12 | 179.0° | 180.0° |
| C27 | C26 | C11 | C10 | 1.3° | 0.1° |
| C26 | C27 | C28 | C09 | 0.1° | 0.5° |
| C26 | C27 | C28 | H281 | 179.9° | 180.0° |
| C11 | C26 | C27 | C28 | 0.7° | 0.2° |
| C26 | C11 | O12 | C13 | 94.3° | 0.0° |
| C26 | C11 | O12 | C10 | 177.8° | 179.9° |
| C26 | C11 | C10 | C09 | 1.2° | 0.1° |
| C26 | C11 | C10 | C04 | 179.5° | 179.7° |
| C11 | C26 | C27 | H271 | 179.3° | 180.0° |
| C27 | C28 | C09 | H281 | 180.0° | 179.5° |
| C27 | C28 | C09 | C10 | 0.0° | 0.5° |
| C27 | C28 | C09 | N08 | 179.9° | 179.6° |
| C28 | C27 | C26 | H261 | 179.2° | 180.0° |
| C14 | C13 | O12 | H131 | 120.5° | 120.0° |
| C14 | C13 | O12 | H132 | 120.5° | 120.1° |
| C13 | C14 | C25 | C24 | 180.0° | 179.7° |
| C14 | C13 | O12 | C11 | 179.4° | 180.0° |
| C14 | C13 | H131 | H132 | 118.5° | 120.1° |
| C13 | C14 | C15 | H151 | 0.0° | 0.0° |
| C13 | C14 | C25 | H251 | 0.0° | 0.0° |
| C25 | C14 | C13 | O12 | 12.4° | 90.0° |
| C14 | C25 | C24 | H251 | 180.0° | 179.7° |
| C25 | C14 | C13 | H131 | 132.9° | 150.0° |
| C25 | C14 | C13 | H132 | 108.1° | 30.0° |
| C25 | C14 | C15 | H151 | 179.6° | 179.7° |
| C14 | C25 | C24 | H241 | 179.9° | 179.7° |
| C13 | O12 | C11 | C10 | 83.5° | 180.0° |
| O12 | C13 | H131 | H132 | 118.5° | 120.0° |
| O12 | C11 | C10 | C09 | 179.0° | 180.0° |
| O12 | C11 | C10 | C04 | 1.7° | 0.3° |
| C11 | O12 | C13 | H131 | 60.2° | 60.0° |
| C11 | O12 | C13 | H132 | 58.9° | 60.0° |
| O12 | C11 | C26 | H261 | 1.0° | 0.2° |
| C11 | C10 | C09 | C28 | 0.5° | 0.2° |
| C11 | C10 | C09 | C04 | 179.5° | 179.8° |
| C11 | C10 | C09 | N08 | 179.4° | 179.8° |
| C11 | C10 | C04 | C03 | 0.7° | 0.2° |
| C11 | C10 | C04 | C05 | 179.3° | 179.8° |
| C10 | C11 | C26 | H261 | 178.7° | 179.8° |
| C28 | C09 | C10 | N08 | 180.0° | 180.0° |
| C28 | C09 | C10 | C04 | 180.0° | 180.0° |
| C28 | C09 | N08 | C05 | 180.0° | 180.0° |
| C09 | C28 | C27 | H271 | 179.9° | 179.7° |
| C28 | C09 | N08 | H081 | 0.0° | 0.0° |
| C09 | C10 | C04 | C03 | 179.9° | 180.0° |
| C09 | C10 | C04 | C05 | 0.0° | 0.0° |
| C10 | C09 | N08 | C05 | 0.1° | 0.0° |
| C10 | C09 | C28 | H281 | 180.0° | 180.0° |
| C10 | C09 | N08 | H081 | 179.9° | 180.0° |
| C04 | C10 | C09 | N08 | 0.1° | 0.0° |
| C10 | C04 | C03 | C05 | 180.0° | 180.0° |
| C10 | C04 | C05 | N08 | 0.0° | 0.0° |
| C10 | C04 | C03 | C02 | 180.0° | 179.9° |
| C10 | C04 | C05 | C06 | 180.0° | 179.9° |
| C10 | C04 | C03 | H031 | 0.0° | 0.1° |
| C09 | N08 | C05 | C04 | 0.0° | 0.0° |
| C09 | N08 | C05 | H081 | 180.0° | 180.0° |
| C09 | N08 | C05 | C06 | 180.0° | 179.9° |
| N08 | C09 | C28 | H281 | 0.1° | 0.0° |
| C03 | C04 | C05 | N08 | 180.0° | 180.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C04 | C03 | C02 | BR01 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.0° | 0.1° |
| C04 | C05 | N08 | C06 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 180.0° | 179.9° |
| C04 | C05 | N08 | H081 | 180.0° | 180.0° |
| N08 | C05 | C06 | C07 | 180.0° | 179.9° |
| N08 | C05 | C06 | H061 | 0.1° | 0.1° |
| C03 | C02 | BR01 | C07 | 180.0° | 180.0° |
| C03 | C02 | C07 | C06 | 0.0° | 0.0° |
| C03 | C02 | C07 | H071 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.1° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C05 | N08 | H081 | 0.0° | 0.1° |
| BR01 | C02 | C07 | C06 | 179.9° | 180.0° |
| BR01 | C02 | C03 | H031 | 0.0° | 0.0° |
| BR01 | C02 | C07 | H071 | 0.1° | 0.0° |
| C02 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C02 | C03 | H031 | 180.0° | 179.9° |
| C02 | C07 | C06 | H061 | 179.9° | 180.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.2° | 0.0° |
| H201 | C20 | C21 | H211 | 144.5° | 120.5° |
| H201 | C20 | C21 | H212 | 23.0° | 1.6° |
| H202 | C20 | C21 | H211 | 23.3° | 0.6° |
| H202 | C20 | C21 | H212 | 98.1° | 122.6° |
| H211 | C21 | C22 | H221 | 25.6° | 21.4° |
| H211 | C21 | C22 | H222 | 146.7° | 144.5° |
| H212 | C21 | C22 | H221 | 95.9° | 100.7° |
| H212 | C21 | C22 | H222 | 25.2° | 22.4° |
| H221 | C22 | C23 | H232 | 102.1° | 37.4° |
| H221 | C22 | C23 | H231 | 18.4° | 85.8° |
| H222 | C22 | C23 | H232 | 19.0° | 160.6° |
| H222 | C22 | C23 | H231 | 139.5° | 37.5° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H261 | C26 | C27 | H271 | 0.8° | 0.1° |
| H271 | C27 | C28 | H281 | 0.1° | 0.2° |






