LAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C5 | sing | 1.55Å | 1.46Å | |
| C1 | N11 | sing | 1.46Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C2 | O3 | sing | 1.35Å | 1.30Å | |
| C2 | O10 | doub | 1.21Å | 1.17Å | |
| O3 | C4 | sing | 1.46Å | 1.59Å | |
| C4 | C5 | sing | 1.54Å | 1.60Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| N11 | C13 | sing | 1.35Å | 1.39Å | |
| N11 | H111 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | O35 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C18 | sing | 1.51Å | 1.55Å | |
| C15 | O36 | doub | 1.21Å | 1.19Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C25 | C28 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C28 | H283 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 107.2° | 104.7° |
| C2 | C1 | N11 | 107.6° | 110.5° |
| C2 | C1 | H11 | 115.4° | 110.4° |
| C1 | C2 | O3 | 108.3° | 108.0° |
| C1 | C2 | O10 | 126.7° | 126.0° |
| C5 | C1 | N11 | 117.6° | 110.4° |
| C5 | C1 | H11 | 104.9° | 110.4° |
| C1 | C5 | C4 | 111.1° | 103.1° |
| C1 | C5 | H51 | 111.6° | 110.7° |
| C1 | C5 | H52 | 111.6° | 110.7° |
| N11 | C1 | H11 | 104.4° | 110.3° |
| C1 | N11 | C13 | 106.9° | 120.1° |
| C1 | N11 | H111 | 129.1° | 120.0° |
| O3 | C2 | O10 | 125.0° | 126.0° |
| C2 | O3 | C4 | 118.1° | 108.5° |
| O3 | C4 | C5 | 95.4° | 105.1° |
| O3 | C4 | H41 | 117.7° | 110.3° |
| O3 | C4 | H42 | 117.7° | 110.3° |
| C5 | C4 | H41 | 117.7° | 110.4° |
| C5 | C4 | H42 | 117.7° | 110.3° |
| C4 | C5 | H51 | 111.6° | 110.7° |
| C4 | C5 | H52 | 111.6° | 110.8° |
| H41 | C4 | H42 | 92.6° | 110.4° |
| H51 | C5 | H52 | 98.8° | 110.7° |
| C13 | N11 | H111 | 124.0° | 119.9° |
| N11 | C13 | C14 | 116.4° | 120.1° |
| N11 | C13 | O35 | 129.9° | 119.9° |
| C14 | C13 | O35 | 113.6° | 120.0° |
| C13 | C14 | C15 | 119.8° | 109.5° |
| C13 | C14 | H141 | 108.5° | 109.4° |
| C13 | C14 | H142 | 108.5° | 109.5° |
| C15 | C14 | H141 | 108.5° | 109.5° |
| C15 | C14 | H142 | 108.5° | 109.5° |
| C14 | C15 | C18 | 117.1° | 120.0° |
| C14 | C15 | O36 | 120.6° | 120.0° |
| H141 | C14 | H142 | 101.4° | 109.5° |
| C18 | C15 | O36 | 122.4° | 120.0° |
| C15 | C18 | C19 | 113.0° | 109.6° |
| C15 | C18 | H181 | 110.9° | 109.4° |
| C15 | C18 | H182 | 110.9° | 109.5° |
| C19 | C18 | H181 | 110.9° | 109.5° |
| C19 | C18 | H182 | 110.9° | 109.5° |
| C18 | C19 | C22 | 111.1° | 109.6° |
| C18 | C19 | H191 | 111.6° | 109.4° |
| C18 | C19 | H192 | 111.6° | 109.5° |
| H181 | C18 | H182 | 99.4° | 109.4° |
| C22 | C19 | H191 | 111.6° | 109.5° |
| C22 | C19 | H192 | 111.6° | 109.5° |
| C19 | C22 | C25 | 114.4° | 109.6° |
| C19 | C22 | H221 | 110.4° | 109.4° |
| C19 | C22 | H222 | 110.4° | 109.5° |
| H191 | C19 | H192 | 98.8° | 109.4° |
| C25 | C22 | H221 | 110.4° | 109.5° |
| C25 | C22 | H222 | 110.4° | 109.5° |
| C22 | C25 | C28 | 112.4° | 109.5° |
| C22 | C25 | H251 | 111.1° | 109.5° |
| C22 | C25 | H252 | 111.1° | 109.5° |
| H221 | C22 | H222 | 99.9° | 109.4° |
| C28 | C25 | H251 | 111.1° | 109.5° |
| C28 | C25 | H252 | 111.1° | 109.5° |
| C25 | C28 | H281 | 111.1° | 109.5° |
| C25 | C28 | H282 | 112.4° | 109.5° |
| C25 | C28 | H283 | 111.1° | 109.5° |
| H251 | C25 | H252 | 99.2° | 109.4° |
| H281 | C28 | H282 | 111.1° | 109.4° |
| H281 | C28 | H283 | 99.2° | 109.5° |
| H282 | C28 | H283 | 111.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | N11 | 121.3° | 118.9° |
| C2 | C1 | C5 | H11 | 123.2° | 118.9° |
| C2 | C1 | N11 | H11 | 123.2° | 122.4° |
| C1 | C2 | O3 | O10 | 180.0° | 179.8° |
| C1 | C2 | O3 | C4 | 0.0° | 33.2° |
| C2 | C1 | C5 | C4 | 0.4° | 0.3° |
| C2 | C1 | C5 | H51 | 124.9° | 118.7° |
| C2 | C1 | C5 | H52 | 125.6° | 118.2° |
| C2 | C1 | N11 | C13 | 110.7° | 93.0° |
| C2 | C1 | N11 | H111 | 69.3° | 86.9° |
| C5 | C1 | N11 | H11 | 115.8° | 122.3° |
| C5 | C1 | C2 | O3 | 0.2° | 20.2° |
| C5 | C1 | C2 | O10 | 179.8° | 159.6° |
| C1 | C5 | C4 | O3 | 0.3° | 17.8° |
| C1 | C5 | C4 | H51 | 125.3° | 118.4° |
| C1 | C5 | C4 | H52 | 125.2° | 118.5° |
| C1 | C5 | C4 | H41 | 124.9° | 136.7° |
| C1 | C5 | C4 | H42 | 125.6° | 101.0° |
| C1 | C5 | H51 | H52 | 117.5° | 123.1° |
| C5 | C1 | N11 | C13 | 128.3° | 151.7° |
| C5 | C1 | N11 | H111 | 51.7° | 28.4° |
| N11 | C1 | C2 | O3 | 127.6° | 139.1° |
| N11 | C1 | C2 | O10 | 52.4° | 40.7° |
| N11 | C1 | C5 | C4 | 121.6° | 119.2° |
| N11 | C1 | C5 | H51 | 3.6° | 122.4° |
| N11 | C1 | C5 | H52 | 113.1° | 0.7° |
| C1 | N11 | C13 | H111 | 180.0° | 179.9° |
| C1 | N11 | C13 | C14 | 175.5° | 180.0° |
| C1 | N11 | C13 | O35 | 0.8° | 0.1° |
| H11 | C1 | C2 | O3 | 116.2° | 98.6° |
| H11 | C1 | C2 | O10 | 63.8° | 81.6° |
| H11 | C1 | C5 | C4 | 122.8° | 118.5° |
| H11 | C1 | C5 | H51 | 111.9° | 0.1° |
| H11 | C1 | C5 | H52 | 2.4° | 123.0° |
| H11 | C1 | N11 | C13 | 12.5° | 29.4° |
| H11 | C1 | N11 | H111 | 167.5° | 150.7° |
| C2 | O3 | C4 | C5 | 0.2° | 32.3° |
| C2 | O3 | C4 | H41 | 125.1° | 151.3° |
| C2 | O3 | C4 | H42 | 125.5° | 86.5° |
| O10 | C2 | O3 | C4 | 180.0° | 146.6° |
| O3 | C4 | C5 | H41 | 125.3° | 119.0° |
| O3 | C4 | C5 | H42 | 125.3° | 118.8° |
| O3 | C4 | H41 | H42 | 123.4° | 122.1° |
| O3 | C4 | C5 | H51 | 124.9° | 100.6° |
| O3 | C4 | C5 | H52 | 125.6° | 136.3° |
| C5 | C4 | H41 | H42 | 123.3° | 122.2° |
| C4 | C5 | H51 | H52 | 117.5° | 123.2° |
| H41 | C4 | C5 | H51 | 109.8° | 18.3° |
| H41 | C4 | C5 | H52 | 0.3° | 104.8° |
| H42 | C4 | C5 | H51 | 0.4° | 140.6° |
| H42 | C4 | C5 | H52 | 109.1° | 17.4° |
| N11 | C13 | C14 | O35 | 176.9° | 179.9° |
| N11 | C13 | C14 | C15 | 98.0° | 179.9° |
| N11 | C13 | C14 | H141 | 136.7° | 60.0° |
| N11 | C13 | C14 | H142 | 27.3° | 60.0° |
| H111 | N11 | C13 | C14 | 4.5° | 0.0° |
| H111 | N11 | C13 | O35 | 179.2° | 180.0° |
| C13 | C14 | C15 | H141 | 125.3° | 119.9° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 114.2° | 120.0° |
| C13 | C14 | C15 | C18 | 54.1° | 180.0° |
| C13 | C14 | C15 | O36 | 126.1° | 0.0° |
| O35 | C13 | C14 | C15 | 78.9° | 0.0° |
| O35 | C13 | C14 | H141 | 46.3° | 119.9° |
| O35 | C13 | C14 | H142 | 155.8° | 120.1° |
| C15 | C14 | H141 | H142 | 114.2° | 120.0° |
| C14 | C15 | C18 | O36 | 179.9° | 179.9° |
| C14 | C15 | C18 | C19 | 140.3° | 180.0° |
| C14 | C15 | C18 | H181 | 94.4° | 60.0° |
| C14 | C15 | C18 | H182 | 15.1° | 59.9° |
| H141 | C14 | C15 | C18 | 179.3° | 60.1° |
| H141 | C14 | C15 | O36 | 0.8° | 120.0° |
| H142 | C14 | C15 | C18 | 71.2° | 59.9° |
| H142 | C14 | C15 | O36 | 108.7° | 120.0° |
| C15 | C18 | C19 | H181 | 125.3° | 120.0° |
| C15 | C18 | C19 | H182 | 125.2° | 120.1° |
| C15 | C18 | H181 | H182 | 116.8° | 120.0° |
| C15 | C18 | C19 | C22 | 179.7° | 180.0° |
| C15 | C18 | C19 | H191 | 54.4° | 60.0° |
| C15 | C18 | C19 | H192 | 55.0° | 59.9° |
| O36 | C15 | C18 | C19 | 39.8° | 0.0° |
| O36 | C15 | C18 | H181 | 85.5° | 120.1° |
| O36 | C15 | C18 | H182 | 165.0° | 120.0° |
| C19 | C18 | H181 | H182 | 116.8° | 120.0° |
| C18 | C19 | C22 | H191 | 125.3° | 119.9° |
| C18 | C19 | C22 | H192 | 125.3° | 120.1° |
| C18 | C19 | H191 | H192 | 117.5° | 120.0° |
| C18 | C19 | C22 | C25 | 179.8° | 180.0° |
| C18 | C19 | C22 | H221 | 55.0° | 60.0° |
| C18 | C19 | C22 | H222 | 54.5° | 59.9° |
| H181 | C18 | C19 | C22 | 55.0° | 60.0° |
| H181 | C18 | C19 | H191 | 179.7° | 180.0° |
| H181 | C18 | C19 | H192 | 70.2° | 60.1° |
| H182 | C18 | C19 | C22 | 54.5° | 59.9° |
| H182 | C18 | C19 | H191 | 70.8° | 60.1° |
| H182 | C18 | C19 | H192 | 179.7° | 180.0° |
| C22 | C19 | H191 | H192 | 117.5° | 120.0° |
| C19 | C22 | C25 | H221 | 125.3° | 120.0° |
| C19 | C22 | C25 | H222 | 125.3° | 120.0° |
| C19 | C22 | H221 | H222 | 116.3° | 119.9° |
| C19 | C22 | C25 | C28 | 102.3° | 180.0° |
| C19 | C22 | C25 | H251 | 132.4° | 60.0° |
| C19 | C22 | C25 | H252 | 22.9° | 60.0° |
| H191 | C19 | C22 | C25 | 54.5° | 60.0° |
| H191 | C19 | C22 | H221 | 179.8° | 179.9° |
| H191 | C19 | C22 | H222 | 70.7° | 60.0° |
| H192 | C19 | C22 | C25 | 55.0° | 59.9° |
| H192 | C19 | C22 | H221 | 70.3° | 60.1° |
| H192 | C19 | C22 | H222 | 179.8° | 180.0° |
| C25 | C22 | H221 | H222 | 116.2° | 120.0° |
| C22 | C25 | C28 | H251 | 125.3° | 120.1° |
| C22 | C25 | C28 | H252 | 125.2° | 120.0° |
| C22 | C25 | H251 | H252 | 117.0° | 120.0° |
| C22 | C25 | C28 | H281 | 54.7° | 180.0° |
| C22 | C25 | C28 | H282 | 180.0° | 60.0° |
| C22 | C25 | C28 | H283 | 54.8° | 60.0° |
| H221 | C22 | C25 | C28 | 23.0° | 60.0° |
| H221 | C22 | C25 | H251 | 102.3° | 180.0° |
| H221 | C22 | C25 | H252 | 148.2° | 60.1° |
| H222 | C22 | C25 | C28 | 132.4° | 60.0° |
| H222 | C22 | C25 | H251 | 7.1° | 60.1° |
| H222 | C22 | C25 | H252 | 102.4° | 180.0° |
| C28 | C25 | H251 | H252 | 117.0° | 119.9° |
| C25 | C28 | H281 | H282 | 126.0° | 120.0° |
| C25 | C28 | H281 | H283 | 117.0° | 120.0° |
| C25 | C28 | H282 | H283 | 125.2° | 120.0° |
| H251 | C25 | C28 | H281 | 180.0° | 59.9° |
| H251 | C25 | C28 | H282 | 54.7° | 60.1° |
| H251 | C25 | C28 | H283 | 70.5° | 179.9° |
| H252 | C25 | C28 | H281 | 70.5° | 60.0° |
| H252 | C25 | C28 | H282 | 54.8° | 180.0° |
| H252 | C25 | C28 | H283 | 180.0° | 60.0° |
| H281 | C28 | H282 | H283 | 109.5° | 120.0° |
