ECG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C24 | sing | 1.55Å | 1.55Å | |
| C21 | C18 | sing | 1.54Å | 1.56Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | C26 | sing | 1.54Å | 1.59Å | |
| C24 | N12 | sing | 1.49Å | 1.49Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | C29 | sing | 1.53Å | 1.59Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C29 | O1 | sing | 1.43Å | 1.42Å | |
| C29 | C8 | sing | 1.53Å | 1.61Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C18 | C10 | sing | 1.57Å | 1.57Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C10 | N12 | sing | 1.49Å | 1.51Å | |
| C10 | C8 | sing | 1.54Å | 1.60Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C14 | sing | 1.47Å | 1.52Å | |
| C8 | C6 | sing | 1.51Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | O5 | sing | 1.34Å | 1.40Å | |
| C6 | O7 | doub | 1.21Å | 1.24Å | |
| O5 | C1 | sing | 1.45Å | 1.45Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C21 | C18 | 104.4° | 104.8° |
| C24 | C21 | H211 | 112.3° | 110.3° |
| C24 | C21 | H212 | 111.2° | 110.4° |
| C21 | C24 | C26 | 113.1° | 107.8° |
| C21 | C24 | N12 | 102.8° | 104.8° |
| C21 | C24 | H24 | 111.3° | 112.2° |
| C18 | C21 | H211 | 112.3° | 110.4° |
| C18 | C21 | H212 | 111.2° | 110.4° |
| C21 | C18 | C10 | 105.7° | 104.7° |
| C21 | C18 | H181 | 111.5° | 110.3° |
| C21 | C18 | H182 | 110.7° | 110.3° |
| H211 | C21 | H212 | 105.6° | 110.4° |
| C26 | C24 | N12 | 108.7° | 107.3° |
| C26 | C24 | H24 | 105.7° | 112.1° |
| C24 | C26 | C29 | 113.7° | 108.9° |
| C24 | C26 | H261 | 107.1° | 109.6° |
| C24 | C26 | H262 | 108.1° | 109.6° |
| N12 | C24 | H24 | 115.5° | 112.2° |
| C24 | N12 | C10 | 104.4° | 103.5° |
| C24 | N12 | C14 | 115.3° | 106.3° |
| C29 | C26 | H261 | 107.1° | 109.5° |
| C29 | C26 | H262 | 108.1° | 109.6° |
| C26 | C29 | O1 | 109.4° | 109.4° |
| C26 | C29 | C8 | 112.3° | 109.7° |
| C26 | C29 | H29 | 108.0° | 109.5° |
| H261 | C26 | H262 | 112.8° | 109.7° |
| O1 | C29 | C8 | 110.8° | 109.4° |
| O1 | C29 | H29 | 109.7° | 109.4° |
| C29 | O1 | HO1 | 109.5° | 106.8° |
| C8 | C29 | H29 | 106.6° | 109.4° |
| C29 | C8 | C10 | 112.4° | 109.0° |
| C29 | C8 | C6 | 113.8° | 109.6° |
| C29 | C8 | H8 | 103.7° | 109.6° |
| C10 | C18 | H181 | 111.6° | 110.7° |
| C10 | C18 | H182 | 110.7° | 110.2° |
| C18 | C10 | N12 | 100.8° | 103.8° |
| C18 | C10 | C8 | 114.9° | 107.6° |
| C18 | C10 | H10 | 111.0° | 112.2° |
| H181 | C18 | H182 | 106.6° | 110.4° |
| N12 | C10 | C8 | 107.1° | 107.1° |
| N12 | C10 | H10 | 118.3° | 112.8° |
| C10 | N12 | C14 | 113.9° | 106.7° |
| C8 | C10 | H10 | 105.1° | 112.8° |
| C10 | C8 | C6 | 107.3° | 109.6° |
| C10 | C8 | H8 | 110.6° | 109.5° |
| N12 | C14 | H141 | 109.5° | 109.5° |
| N12 | C14 | H142 | 109.5° | 109.4° |
| N12 | C14 | H143 | 109.5° | 109.4° |
| C6 | C8 | H8 | 109.1° | 109.6° |
| C8 | C6 | O5 | 112.8° | 120.0° |
| C8 | C6 | O7 | 121.5° | 120.0° |
| O5 | C6 | O7 | 125.8° | 120.0° |
| C6 | O5 | C1 | 119.4° | 120.0° |
| O5 | C1 | H11 | 109.4° | 109.4° |
| O5 | C1 | H12 | 109.4° | 109.5° |
| O5 | C1 | H13 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C21 | C18 | H211 | 121.9° | 118.8° |
| C24 | C21 | C18 | H212 | 120.0° | 118.8° |
| C24 | C21 | H211 | H212 | 121.4° | 122.3° |
| C21 | C24 | C26 | N12 | 113.5° | 112.4° |
| C21 | C24 | C26 | H24 | 122.0° | 124.0° |
| C21 | C24 | N12 | H24 | 121.4° | 122.0° |
| C21 | C24 | C26 | C29 | 59.4° | 48.2° |
| C21 | C24 | C26 | H261 | 58.7° | 71.5° |
| C21 | C24 | C26 | H262 | 179.4° | 168.1° |
| C24 | C21 | C18 | C10 | 0.4° | 0.3° |
| C24 | C21 | C18 | H181 | 121.9° | 118.9° |
| C24 | C21 | C18 | H182 | 119.6° | 118.9° |
| C21 | C24 | N12 | C10 | 46.0° | 41.9° |
| C21 | C24 | N12 | C14 | 79.7° | 70.4° |
| C18 | C21 | H211 | H212 | 121.4° | 122.3° |
| C18 | C21 | C24 | C26 | 89.5° | 88.6° |
| C18 | C21 | C24 | N12 | 27.6° | 25.5° |
| C18 | C21 | C24 | H24 | 151.8° | 147.4° |
| C21 | C18 | C10 | H181 | 121.4° | 118.9° |
| C21 | C18 | C10 | H182 | 120.0° | 118.6° |
| C21 | C18 | H181 | H182 | 121.0° | 122.2° |
| C21 | C18 | C10 | N12 | 26.2° | 24.8° |
| C21 | C18 | C10 | C8 | 88.6° | 88.5° |
| C21 | C18 | C10 | H10 | 152.3° | 146.9° |
| H211 | C21 | C24 | C26 | 148.6° | 30.3° |
| H211 | C21 | C24 | N12 | 94.4° | 144.3° |
| H211 | C21 | C24 | H24 | 29.9° | 93.7° |
| H211 | C21 | C18 | C10 | 121.5° | 119.1° |
| H211 | C21 | C18 | H181 | 0.1° | 0.0° |
| H211 | C21 | C18 | H182 | 118.5° | 122.3° |
| H212 | C21 | C24 | C26 | 30.5° | 152.6° |
| H212 | C21 | C24 | N12 | 147.6° | 93.4° |
| H212 | C21 | C24 | H24 | 88.2° | 28.6° |
| H212 | C21 | C18 | C10 | 120.4° | 118.5° |
| H212 | C21 | C18 | H181 | 118.1° | 122.3° |
| H212 | C21 | C18 | H182 | 0.4° | 0.1° |
| C26 | C24 | N12 | H24 | 118.5° | 123.6° |
| C24 | C26 | C29 | H261 | 118.1° | 119.8° |
| C24 | C26 | C29 | H262 | 120.0° | 119.8° |
| C24 | C26 | H261 | H262 | 118.9° | 120.3° |
| C24 | C26 | C29 | O1 | 158.3° | 174.1° |
| C24 | C26 | C29 | C8 | 34.9° | 54.0° |
| C24 | C26 | C29 | H29 | 82.4° | 66.0° |
| C26 | C24 | N12 | C10 | 74.0° | 72.6° |
| C26 | C24 | N12 | C14 | 160.2° | 175.2° |
| N12 | C24 | C26 | C29 | 54.0° | 64.1° |
| N12 | C24 | C26 | H261 | 172.2° | 176.1° |
| N12 | C24 | C26 | H262 | 66.0° | 55.8° |
| C24 | N12 | C10 | C18 | 44.8° | 41.2° |
| C24 | N12 | C10 | C14 | 126.6° | 111.9° |
| C24 | N12 | C10 | C8 | 75.6° | 72.4° |
| C24 | N12 | C10 | H10 | 166.0° | 162.9° |
| C24 | N12 | C14 | H141 | 69.1° | 50.0° |
| C24 | N12 | C14 | H142 | 170.9° | 70.0° |
| C24 | N12 | C14 | H143 | 50.8° | 170.0° |
| H24 | C24 | C26 | C29 | 178.6° | 172.3° |
| H24 | C24 | C26 | H261 | 63.3° | 52.5° |
| H24 | C24 | C26 | H262 | 58.6° | 67.9° |
| H24 | C24 | N12 | C10 | 167.4° | 163.9° |
| H24 | C24 | N12 | C14 | 41.7° | 51.6° |
| C29 | C26 | H261 | H262 | 118.8° | 120.4° |
| C26 | C29 | O1 | C8 | 124.4° | 120.2° |
| C26 | C29 | O1 | H29 | 118.3° | 119.9° |
| C26 | C29 | C8 | H29 | 118.1° | 120.1° |
| C26 | C29 | O1 | HO1 | 110.7° | 59.8° |
| C26 | C29 | C8 | C10 | 36.6° | 54.1° |
| C26 | C29 | C8 | C6 | 85.6° | 65.8° |
| C26 | C29 | C8 | H8 | 156.0° | 174.0° |
| H261 | C26 | C29 | O1 | 83.5° | 66.2° |
| H261 | C26 | C29 | C8 | 153.0° | 173.8° |
| H261 | C26 | C29 | H29 | 35.8° | 53.7° |
| H262 | C26 | C29 | O1 | 38.3° | 54.2° |
| H262 | C26 | C29 | C8 | 85.2° | 65.8° |
| H262 | C26 | C29 | H29 | 157.6° | 174.1° |
| O1 | C29 | C8 | H29 | 119.2° | 119.8° |
| O1 | C29 | C8 | C10 | 159.3° | 174.1° |
| O1 | C29 | C8 | C6 | 37.0° | 54.2° |
| O1 | C29 | C8 | H8 | 81.3° | 66.0° |
| C8 | C29 | O1 | HO1 | 13.7° | 180.0° |
| C29 | C8 | C10 | C18 | 54.1° | 47.1° |
| C29 | C8 | C10 | N12 | 56.9° | 64.0° |
| C29 | C8 | C10 | C6 | 125.9° | 119.9° |
| C29 | C8 | C10 | H8 | 115.3° | 119.9° |
| C29 | C8 | C10 | H10 | 176.4° | 171.3° |
| C29 | C8 | C6 | H8 | 115.2° | 120.3° |
| C29 | C8 | C6 | O5 | 95.8° | 60.2° |
| C29 | C8 | C6 | O7 | 83.7° | 119.7° |
| H29 | C29 | O1 | HO1 | 131.0° | 60.1° |
| H29 | C29 | C8 | C10 | 81.4° | 66.0° |
| H29 | C29 | C8 | C6 | 156.3° | 174.1° |
| H29 | C29 | C8 | H8 | 38.0° | 53.8° |
| C10 | C18 | H181 | H182 | 121.0° | 122.3° |
| C18 | C10 | N12 | C8 | 120.4° | 113.6° |
| C18 | C10 | N12 | H10 | 121.1° | 121.7° |
| C18 | C10 | C8 | H10 | 122.3° | 124.3° |
| C18 | C10 | N12 | C14 | 81.8° | 70.7° |
| C18 | C10 | C8 | C6 | 180.0° | 167.0° |
| C18 | C10 | C8 | H8 | 61.2° | 72.8° |
| H181 | C18 | C10 | N12 | 95.2° | 143.7° |
| H181 | C18 | C10 | C8 | 150.0° | 30.4° |
| H181 | C18 | C10 | H10 | 30.9° | 94.2° |
| H182 | C18 | C10 | N12 | 146.2° | 93.9° |
| H182 | C18 | C10 | C8 | 31.4° | 152.8° |
| H182 | C18 | C10 | H10 | 87.7° | 28.2° |
| N12 | C10 | C8 | H10 | 126.7° | 124.7° |
| N12 | C10 | C8 | C6 | 69.0° | 55.9° |
| N12 | C10 | C8 | H8 | 172.2° | 176.1° |
| C10 | N12 | C14 | H141 | 51.6° | 60.0° |
| C10 | N12 | C14 | H142 | 68.4° | 179.9° |
| C10 | N12 | C14 | H143 | 171.6° | 60.0° |
| C8 | C10 | N12 | C14 | 157.8° | 175.6° |
| C10 | C8 | C6 | H8 | 119.8° | 120.2° |
| C10 | C8 | C6 | O5 | 139.2° | 179.7° |
| C10 | C8 | C6 | O7 | 41.3° | 0.2° |
| H10 | C10 | N12 | C14 | 39.4° | 51.0° |
| H10 | C10 | C8 | C6 | 57.7° | 68.8° |
| H10 | C10 | C8 | H8 | 61.1° | 51.4° |
| N12 | C14 | H141 | H142 | 120.0° | 120.0° |
| N12 | C14 | H141 | H143 | 120.0° | 120.0° |
| N12 | C14 | H142 | H143 | 120.0° | 119.9° |
| C8 | C6 | O5 | O7 | 179.5° | 179.9° |
| C8 | C6 | O5 | C1 | 179.8° | 180.0° |
| H8 | C8 | C6 | O5 | 19.3° | 60.1° |
| H8 | C8 | C6 | O7 | 161.1° | 120.0° |
| C6 | O5 | C1 | H11 | 151.2° | 60.0° |
| C6 | O5 | C1 | H12 | 31.1° | 60.1° |
| C6 | O5 | C1 | H13 | 88.8° | 179.9° |
| O7 | C6 | O5 | C1 | 0.3° | 0.0° |
| O5 | C1 | H11 | H12 | 120.0° | 120.0° |
| O5 | C1 | H11 | H13 | 120.0° | 119.9° |
| O5 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.1° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
