A1L3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.56Å | |
| C02 | C03 | doub | 1.37Å | 1.42Å | Aromatic |
| C03 | O04 | sing | 1.36Å | 1.43Å | |
| O04 | C05 | sing | 1.35Å | 1.39Å | |
| C05 | C06 | doub | 1.35Å | 1.49Å | |
| C06 | C01 | sing | 1.51Å | 1.50Å | |
| C02 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C07 | N08 | doub | 1.31Å | 1.33Å | Aromatic |
| N08 | N09 | sing | 1.40Å | 1.33Å | Aromatic |
| N09 | C03 | sing | 1.34Å | 1.33Å | Aromatic |
| C06 | C10 | sing | 1.43Å | 1.52Å | |
| C10 | N11 | trip | 1.14Å | 1.13Å | |
| C05 | N12 | sing | 1.37Å | 1.44Å | |
| C01 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C07 | C21 | sing | 1.51Å | 1.53Å | |
| C15 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | O23 | sing | 1.43Å | 1.39Å | |
| C17 | C24 | sing | 1.43Å | 1.52Å | |
| C24 | C25 | trip | 1.17Å | 1.18Å | |
| C25 | C26 | sing | 1.47Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | O29 | sing | 1.43Å | 1.41Å | |
| C19 | C30 | sing | 1.53Å | 1.53Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å | |
| N09 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 122.7° |
| C02 | C01 | C06 | 112.1° | 108.2° |
| C01 | C02 | C07 | 136.6° | 129.3° |
| C02 | C01 | C13 | 110.9° | 109.7° |
| C02 | C01 | C19 | 113.1° | 109.7° |
| C02 | C03 | O04 | 122.4° | 122.7° |
| C03 | C02 | C07 | 103.6° | 108.0° |
| C02 | C03 | N09 | 108.8° | 107.6° |
| C03 | O04 | C05 | 117.0° | 117.6° |
| O04 | C03 | N09 | 128.8° | 129.7° |
| O04 | C05 | C06 | 119.5° | 123.8° |
| O04 | C05 | N12 | 117.4° | 118.1° |
| C05 | C06 | C01 | 120.9° | 122.4° |
| C05 | C06 | C10 | 118.5° | 118.8° |
| C06 | C05 | N12 | 116.5° | 118.1° |
| C01 | C06 | C10 | 120.2° | 118.8° |
| C06 | C01 | C13 | 103.3° | 109.7° |
| C06 | C01 | C19 | 105.5° | 109.8° |
| C02 | C07 | N08 | 107.2° | 108.1° |
| C02 | C07 | C21 | 127.3° | 126.0° |
| C07 | N08 | N09 | 111.0° | 108.4° |
| N08 | C07 | C21 | 125.4° | 126.0° |
| N08 | N09 | C03 | 109.4° | 107.8° |
| N08 | N09 | H1 | 125.3° | 126.0° |
| C03 | N09 | H1 | 125.3° | 126.1° |
| C06 | C10 | N11 | 178.1° | 179.9° |
| C05 | N12 | H121 | 109.5° | 120.0° |
| C05 | N12 | H122 | 109.4° | 120.0° |
| C01 | C13 | C14 | 120.7° | 119.9° |
| C01 | C13 | C18 | 120.4° | 119.9° |
| C13 | C01 | C19 | 111.4° | 109.7° |
| C13 | C14 | C15 | 121.8° | 120.3° |
| C14 | C13 | C18 | 118.8° | 120.2° |
| C13 | C14 | H141 | 119.1° | 119.9° |
| C14 | C15 | C16 | 119.6° | 120.2° |
| C14 | C15 | C22 | 116.2° | 119.9° |
| C15 | C14 | H141 | 119.1° | 119.8° |
| C15 | C16 | C17 | 118.9° | 119.9° |
| C16 | C15 | C22 | 124.2° | 119.9° |
| C15 | C16 | H161 | 120.6° | 120.1° |
| C16 | C17 | C18 | 121.1° | 119.7° |
| C16 | C17 | C24 | 121.1° | 120.2° |
| C17 | C16 | H161 | 120.6° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C18 | C17 | C24 | 117.9° | 120.2° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C13 | C18 | H181 | 120.1° | 120.1° |
| C01 | C19 | C20 | 110.2° | 109.5° |
| C01 | C19 | C30 | 115.5° | 109.5° |
| C01 | C19 | H191 | 106.9° | 109.5° |
| C20 | C19 | C30 | 109.9° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.4° |
| C20 | C19 | H191 | 106.9° | 109.5° |
| C07 | C21 | H212 | 109.5° | 109.5° |
| C07 | C21 | H213 | 109.4° | 109.5° |
| C07 | C21 | H211 | 109.5° | 109.5° |
| C15 | C22 | O23 | 111.2° | 109.5° |
| C15 | C22 | H222 | 109.0° | 109.5° |
| C15 | C22 | H221 | 109.1° | 109.5° |
| O23 | C22 | H222 | 109.0° | 109.4° |
| O23 | C22 | H221 | 109.0° | 109.5° |
| C22 | O23 | H231 | 109.5° | 114.1° |
| C17 | C24 | C25 | 178.2° | 180.0° |
| C24 | C25 | C26 | 171.9° | 179.9° |
| C25 | C26 | C27 | 107.2° | 109.4° |
| C25 | C26 | H262 | 110.0° | 109.5° |
| C25 | C26 | H261 | 110.0° | 109.4° |
| C26 | C27 | C28 | 116.7° | 109.4° |
| C27 | C26 | H262 | 110.0° | 109.5° |
| C27 | C26 | H261 | 110.0° | 109.4° |
| C26 | C27 | H271 | 107.6° | 109.5° |
| C26 | C27 | H272 | 107.7° | 109.4° |
| C27 | C28 | O29 | 109.0° | 109.5° |
| C27 | C28 | H282 | 109.6° | 109.4° |
| C27 | C28 | H281 | 109.6° | 109.5° |
| C28 | C27 | H271 | 107.6° | 109.5° |
| C28 | C27 | H272 | 107.6° | 109.5° |
| O29 | C28 | H282 | 109.6° | 109.5° |
| O29 | C28 | H281 | 109.6° | 109.5° |
| C28 | O29 | H291 | 109.5° | 114.0° |
| C30 | C19 | H191 | 107.0° | 109.5° |
| C19 | C30 | H302 | 109.5° | 109.5° |
| C19 | C30 | H301 | 109.5° | 109.5° |
| C19 | C30 | H303 | 109.5° | 109.5° |
| H121 | N12 | H122 | 109.5° | 120.0° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.4° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.4° |
| H301 | C30 | H303 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 178.3° | 179.9° |
| C01 | C02 | C03 | O04 | 2.2° | 0.1° |
| C02 | C01 | C06 | C05 | 14.4° | 12.2° |
| C02 | C01 | C06 | C13 | 119.5° | 119.7° |
| C02 | C01 | C06 | C19 | 123.5° | 119.7° |
| C01 | C02 | C07 | N08 | 178.3° | 179.9° |
| C01 | C02 | C03 | N09 | 179.2° | 179.8° |
| C02 | C01 | C06 | C10 | 158.5° | 167.8° |
| C02 | C01 | C13 | C19 | 126.9° | 120.6° |
| C02 | C01 | C13 | C14 | 144.1° | 67.2° |
| C02 | C01 | C13 | C18 | 38.8° | 113.1° |
| C02 | C01 | C19 | C20 | 67.6° | 59.3° |
| C01 | C02 | C07 | C21 | 1.6° | 0.2° |
| C02 | C01 | C19 | C30 | 57.8° | 179.3° |
| C02 | C01 | C19 | H191 | 176.6° | 60.7° |
| C02 | C03 | O04 | N09 | 178.2° | 180.0° |
| C02 | C03 | O04 | C05 | 26.8° | 13.4° |
| C03 | C02 | C01 | C06 | 17.5° | 12.1° |
| C03 | C02 | C07 | N08 | 0.4° | 0.0° |
| C02 | C03 | N09 | N08 | 1.1° | 0.1° |
| C03 | C02 | C01 | C13 | 132.4° | 107.6° |
| C03 | C02 | C01 | C19 | 101.6° | 131.8° |
| C03 | C02 | C07 | C21 | 179.5° | 179.9° |
| C02 | C03 | N09 | H1 | 178.8° | 179.9° |
| C03 | O04 | C05 | C06 | 29.5° | 13.4° |
| O04 | C03 | C02 | C07 | 179.5° | 180.0° |
| O04 | C03 | N09 | N08 | 179.6° | 179.9° |
| C03 | O04 | C05 | N12 | 179.9° | 166.6° |
| O04 | C03 | N09 | H1 | 0.4° | 0.1° |
| O04 | C05 | C06 | N12 | 150.9° | 180.0° |
| O04 | C05 | C06 | C01 | 8.6° | 0.3° |
| C05 | O04 | C03 | N09 | 155.0° | 166.7° |
| O04 | C05 | C06 | C10 | 178.3° | 179.8° |
| O04 | C05 | N12 | H121 | 0.0° | 180.0° |
| O04 | C05 | N12 | H122 | 120.0° | 0.3° |
| C05 | C06 | C01 | C10 | 172.9° | 180.0° |
| C05 | C06 | C10 | N11 | 117.9° | 8.6° |
| C05 | C06 | C01 | C13 | 133.9° | 107.5° |
| C05 | C06 | C01 | C19 | 109.1° | 131.9° |
| C06 | C05 | N12 | H121 | 151.5° | 0.0° |
| C06 | C05 | N12 | H122 | 31.5° | 179.8° |
| C06 | C01 | C02 | C07 | 160.2° | 168.0° |
| C01 | C06 | C10 | N11 | 55.2° | 171.3° |
| C01 | C06 | C05 | N12 | 159.5° | 179.8° |
| C06 | C01 | C13 | C19 | 112.8° | 120.6° |
| C06 | C01 | C13 | C14 | 95.6° | 51.6° |
| C06 | C01 | C13 | C18 | 81.5° | 128.1° |
| C06 | C01 | C19 | C20 | 55.3° | 59.5° |
| C06 | C01 | C19 | C30 | 179.4° | 60.5° |
| C06 | C01 | C19 | H191 | 60.5° | 179.5° |
| C02 | C07 | N08 | C21 | 179.9° | 179.9° |
| C02 | C07 | N08 | N09 | 0.3° | 0.1° |
| C07 | C02 | C03 | N09 | 0.9° | 0.1° |
| C07 | C02 | C01 | C13 | 45.2° | 72.3° |
| C07 | C02 | C01 | C19 | 80.7° | 48.3° |
| C02 | C07 | C21 | H212 | 179.9° | 94.1° |
| C02 | C07 | C21 | H213 | 59.8° | 145.9° |
| C02 | C07 | C21 | H211 | 60.2° | 26.0° |
| C07 | N08 | N09 | C03 | 0.9° | 0.1° |
| N08 | C07 | C21 | H212 | 0.0° | 85.8° |
| N08 | C07 | C21 | H213 | 120.0° | 34.2° |
| N08 | C07 | C21 | H211 | 120.0° | 154.1° |
| C07 | N08 | N09 | H1 | 179.1° | 180.0° |
| N08 | N09 | C03 | H1 | 180.0° | 179.8° |
| N09 | N08 | C07 | C21 | 179.8° | 180.0° |
| C10 | C06 | C05 | N12 | 27.4° | 0.2° |
| C10 | C06 | C01 | C13 | 39.0° | 72.4° |
| C10 | C06 | C01 | C19 | 78.0° | 48.1° |
| C05 | N12 | H121 | H122 | 120.0° | 179.7° |
| C01 | C13 | C14 | C18 | 177.1° | 179.8° |
| C01 | C13 | C14 | C15 | 179.7° | 179.9° |
| C01 | C13 | C18 | C17 | 179.5° | 179.7° |
| C13 | C01 | C19 | C20 | 166.7° | 179.9° |
| C13 | C01 | C19 | C30 | 68.0° | 60.1° |
| C01 | C13 | C14 | H141 | 0.2° | 0.1° |
| C01 | C13 | C18 | H181 | 0.5° | 0.2° |
| C13 | C01 | C19 | H191 | 50.9° | 59.9° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.8° | 0.0° |
| C14 | C13 | C18 | C17 | 2.4° | 0.0° |
| C14 | C13 | C01 | C19 | 17.2° | 172.2° |
| C13 | C14 | C15 | C22 | 178.1° | 179.5° |
| C14 | C13 | C18 | H181 | 177.6° | 180.0° |
| C14 | C15 | C16 | C22 | 179.9° | 179.5° |
| C14 | C15 | C16 | C17 | 0.8° | 0.5° |
| C15 | C14 | C13 | C18 | 2.6° | 0.3° |
| C14 | C15 | C22 | O23 | 166.1° | 89.5° |
| C14 | C15 | C22 | H222 | 73.6° | 30.5° |
| C14 | C15 | C22 | H221 | 45.9° | 150.5° |
| C14 | C15 | C16 | H161 | 179.2° | 179.5° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.8° |
| C16 | C15 | C22 | O23 | 13.8° | 90.0° |
| C15 | C16 | C17 | C24 | 179.7° | 179.7° |
| C16 | C15 | C22 | H222 | 106.4° | 150.0° |
| C16 | C15 | C22 | H221 | 134.1° | 30.0° |
| C16 | C15 | C14 | H141 | 178.2° | 179.9° |
| C16 | C17 | C18 | C24 | 179.7° | 179.4° |
| C16 | C17 | C18 | C13 | 1.4° | 0.6° |
| C17 | C16 | C15 | C22 | 179.2° | 180.0° |
| C16 | C17 | C24 | C25 | 96.5° | 73.5° |
| C16 | C17 | C18 | H181 | 178.6° | 179.4° |
| C17 | C18 | C13 | H181 | 180.0° | 180.0° |
| C18 | C17 | C24 | C25 | 83.2° | 105.9° |
| C18 | C17 | C16 | H161 | 179.4° | 179.2° |
| C18 | C13 | C01 | C19 | 165.7° | 7.5° |
| C13 | C18 | C17 | C24 | 178.9° | 180.0° |
| C18 | C13 | C14 | H141 | 177.4° | 179.8° |
| C01 | C19 | C20 | C30 | 128.4° | 120.0° |
| C01 | C19 | C20 | H191 | 115.8° | 120.0° |
| C01 | C19 | C30 | H191 | 118.8° | 120.0° |
| C01 | C19 | C20 | H201 | 180.0° | 65.0° |
| C01 | C19 | C20 | H203 | 60.0° | 175.1° |
| C01 | C19 | C20 | H202 | 60.0° | 55.0° |
| C01 | C19 | C30 | H302 | 180.0° | 38.9° |
| C01 | C19 | C30 | H301 | 60.0° | 81.2° |
| C01 | C19 | C30 | H303 | 60.0° | 158.8° |
| C20 | C19 | C30 | H191 | 115.7° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C20 | C19 | C30 | H302 | 54.5° | 158.9° |
| C20 | C19 | C30 | H301 | 65.5° | 38.8° |
| C20 | C19 | C30 | H303 | 174.6° | 81.2° |
| C07 | C21 | H212 | H213 | 120.0° | 120.0° |
| C07 | C21 | H212 | H211 | 120.0° | 120.1° |
| C07 | C21 | H213 | H211 | 120.0° | 120.0° |
| C15 | C22 | O23 | H222 | 120.3° | 120.0° |
| C15 | C22 | O23 | H221 | 120.3° | 120.1° |
| C15 | C22 | H222 | H221 | 119.2° | 120.1° |
| C22 | C15 | C14 | H141 | 1.9° | 0.4° |
| C22 | C15 | C16 | H161 | 0.9° | 0.0° |
| C15 | C22 | O23 | H231 | 180.0° | 180.0° |
| O23 | C22 | H222 | H221 | 119.2° | 120.0° |
| C17 | C24 | C25 | C26 | 15.9° | 174.2° |
| C24 | C17 | C16 | H161 | 0.3° | 0.2° |
| C24 | C17 | C18 | H181 | 1.1° | 0.0° |
| C24 | C25 | C26 | C27 | 20.2° | 111.7° |
| C24 | C25 | C26 | H262 | 99.5° | 8.3° |
| C24 | C25 | C26 | H261 | 139.8° | 128.3° |
| C25 | C26 | C27 | H262 | 119.7° | 120.0° |
| C25 | C26 | C27 | H261 | 119.6° | 119.9° |
| C25 | C26 | C27 | C28 | 177.3° | 180.0° |
| C25 | C26 | H262 | H261 | 121.0° | 120.0° |
| C25 | C26 | C27 | H271 | 56.2° | 60.0° |
| C25 | C26 | C27 | H272 | 61.7° | 60.1° |
| C26 | C27 | C28 | H271 | 121.0° | 120.0° |
| C26 | C27 | C28 | H272 | 121.1° | 120.0° |
| C26 | C27 | C28 | O29 | 85.1° | 180.0° |
| C27 | C26 | H262 | H261 | 121.0° | 120.0° |
| C26 | C27 | C28 | H282 | 34.8° | 60.0° |
| C26 | C27 | C28 | H281 | 155.0° | 60.0° |
| C26 | C27 | H271 | H272 | 116.7° | 120.0° |
| C27 | C28 | O29 | H282 | 119.9° | 119.9° |
| C27 | C28 | O29 | H281 | 119.9° | 120.0° |
| C28 | C27 | C26 | H262 | 63.1° | 60.0° |
| C28 | C27 | C26 | H261 | 57.6° | 60.0° |
| C27 | C28 | H282 | H281 | 120.2° | 120.0° |
| C28 | C27 | H271 | H272 | 116.7° | 120.0° |
| C27 | C28 | O29 | H291 | 180.0° | 180.0° |
| O29 | C28 | H282 | H281 | 120.2° | 120.0° |
| O29 | C28 | C27 | H271 | 153.9° | 60.0° |
| O29 | C28 | C27 | H272 | 36.0° | 60.0° |
| C30 | C19 | C20 | H201 | 51.6° | 175.0° |
| C30 | C19 | C20 | H203 | 171.6° | 55.1° |
| C30 | C19 | C20 | H202 | 68.4° | 65.0° |
| C19 | C30 | H302 | H301 | 120.0° | 120.1° |
| C19 | C30 | H302 | H303 | 120.0° | 120.0° |
| C19 | C30 | H301 | H303 | 120.0° | 120.0° |
| H201 | C20 | H203 | H202 | 120.0° | 120.1° |
| H201 | C20 | C19 | H191 | 64.2° | 55.0° |
| H203 | C20 | C19 | H191 | 55.8° | 64.9° |
| H202 | C20 | C19 | H191 | 175.8° | 175.1° |
| H212 | C21 | H213 | H211 | 120.0° | 119.9° |
| H222 | C22 | O23 | H231 | 59.7° | 60.0° |
| H221 | C22 | O23 | H231 | 59.7° | 60.0° |
| H262 | C26 | C27 | H271 | 175.9° | 180.0° |
| H262 | C26 | C27 | H272 | 58.0° | 60.0° |
| H261 | C26 | C27 | H271 | 63.4° | 60.0° |
| H261 | C26 | C27 | H272 | 178.7° | NaN° |
| H282 | C28 | C27 | H271 | 86.2° | 180.0° |
| H282 | C28 | C27 | H272 | 155.9° | 60.0° |
| H282 | C28 | O29 | H291 | 60.1° | 60.1° |
| H281 | C28 | C27 | H271 | 34.0° | 60.0° |
| H281 | C28 | C27 | H272 | 83.9° | 180.0° |
| H281 | C28 | O29 | H291 | 60.1° | 59.9° |
| H191 | C19 | C30 | H302 | 61.2° | 81.2° |
| H191 | C19 | C30 | H301 | 178.8° | 158.8° |
| H191 | C19 | C30 | H303 | 58.8° | 38.8° |
| H302 | C30 | H301 | H303 | 120.0° | 119.9° |
