ECD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.34Å | 1.25Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C04 | C02 | sing | 1.51Å | 1.49Å | |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C04 | C06 | sing | 1.53Å | 1.51Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C07 | N12 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.54Å | 1.58Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C10 | N09 | sing | 1.37Å | 1.37Å | |
| N12 | C10 | sing | 1.37Å | 1.37Å | |
| C10 | N11 | doub | 1.30Å | 1.32Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | O01 | HO01 | 109.5° | 117.0° |
| O01 | C02 | C04 | 118.7° | 120.0° |
| O01 | C02 | O03 | 120.5° | 120.0° |
| C04 | C02 | O03 | 120.8° | 120.0° |
| C02 | C04 | C06 | 117.9° | 109.5° |
| C02 | C04 | H04 | 107.3° | 109.4° |
| C02 | C04 | H04A | 107.3° | 109.5° |
| C06 | C04 | H04 | 107.4° | 109.5° |
| C06 | C04 | H04A | 107.3° | 109.5° |
| C04 | C06 | C07 | 117.6° | 109.5° |
| C04 | C06 | H06 | 107.4° | 109.5° |
| C04 | C06 | H06A | 107.4° | 109.5° |
| H04 | C04 | H04A | 109.5° | 109.4° |
| C07 | C06 | H06 | 107.4° | 109.5° |
| C07 | C06 | H06A | 107.4° | 109.4° |
| C06 | C07 | N12 | 109.7° | 110.4° |
| C06 | C07 | C08 | 106.7° | 110.4° |
| C06 | C07 | H07 | 112.6° | 110.4° |
| H06 | C06 | H06A | 109.5° | 109.5° |
| N12 | C07 | C08 | 102.1° | 104.5° |
| N12 | C07 | H07 | 113.5° | 110.4° |
| C07 | N12 | C10 | 113.2° | 109.0° |
| C07 | N12 | HN12 | 123.4° | 125.5° |
| C08 | C07 | H07 | 111.6° | 110.5° |
| C07 | C08 | N09 | 103.7° | 104.6° |
| C07 | C08 | H08 | 110.9° | 110.4° |
| C07 | C08 | H08A | 110.9° | 110.4° |
| N09 | C08 | H08 | 110.9° | 110.5° |
| C08 | N09 | C10 | 112.0° | 109.1° |
| N09 | C08 | H08A | 110.9° | 110.4° |
| C08 | N09 | HN09 | 124.0° | 125.5° |
| H08 | C08 | H08A | 109.4° | 110.5° |
| N09 | C10 | N12 | 108.9° | 112.8° |
| N09 | C10 | N11 | 125.5° | 123.6° |
| C10 | N09 | HN09 | 124.0° | 125.5° |
| N12 | C10 | N11 | 125.6° | 123.6° |
| C10 | N12 | HN12 | 123.4° | 125.5° |
| C10 | N11 | HN11 | 120.0° | 120.0° |
| C10 | N11 | HN1A | 120.0° | 120.0° |
| HN11 | N11 | HN1A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | O03 | 179.1° | 179.9° |
| O01 | C02 | C04 | C06 | 62.5° | 179.9° |
| O01 | C02 | C04 | H04 | 176.3° | 60.0° |
| O01 | C02 | C04 | H04A | 58.7° | 59.9° |
| HO01 | O01 | C02 | C04 | 179.1° | 180.0° |
| HO01 | O01 | C02 | O03 | 0.0° | 0.1° |
| C02 | C04 | C06 | H04 | 121.2° | 120.0° |
| C02 | C04 | C06 | H04A | 121.2° | 120.0° |
| C02 | C04 | H04 | H04A | 116.2° | 119.9° |
| C02 | C04 | C06 | C07 | 47.8° | 180.0° |
| C02 | C04 | C06 | H06 | 169.0° | 60.0° |
| C02 | C04 | C06 | H06A | 73.3° | 60.0° |
| O03 | C02 | C04 | C06 | 118.4° | 0.0° |
| O03 | C02 | C04 | H04 | 2.8° | 120.1° |
| O03 | C02 | C04 | H04A | 120.4° | 120.0° |
| C06 | C04 | H04 | H04A | 116.2° | 120.1° |
| C04 | C06 | C07 | H06 | 121.2° | 120.0° |
| C04 | C06 | C07 | H06A | 121.1° | 120.0° |
| C04 | C06 | H06 | H06A | 116.3° | 120.0° |
| C04 | C06 | C07 | N12 | 111.4° | 66.5° |
| C04 | C06 | C07 | C08 | 138.7° | 178.4° |
| C04 | C06 | C07 | H07 | 15.9° | 55.9° |
| H04 | C04 | C06 | C07 | 73.4° | 60.0° |
| H04 | C04 | C06 | H06 | 47.8° | 180.0° |
| H04 | C04 | C06 | H06A | 165.5° | 59.9° |
| H04A | C04 | C06 | C07 | 169.1° | 60.0° |
| H04A | C04 | C06 | H06 | 69.7° | 60.0° |
| H04A | C04 | C06 | H06A | 47.9° | 180.0° |
| C07 | C06 | H06 | H06A | 116.4° | 120.0° |
| C06 | C07 | N12 | C08 | 112.9° | 118.8° |
| C06 | C07 | N12 | H07 | 126.9° | 122.3° |
| C06 | C07 | C08 | H07 | 123.4° | 122.5° |
| C06 | C07 | C08 | N09 | 113.0° | 118.8° |
| C06 | C07 | C08 | H08 | 6.1° | 0.0° |
| C06 | C07 | N12 | C10 | 111.1° | 118.8° |
| C06 | C07 | C08 | H08A | 128.0° | 122.5° |
| C06 | C07 | N12 | HN12 | 68.8° | 61.3° |
| H06 | C06 | C07 | N12 | 9.8° | 53.5° |
| H06 | C06 | C07 | C08 | 100.1° | 61.6° |
| H06 | C06 | C07 | H07 | 137.1° | 175.9° |
| H06A | C06 | C07 | N12 | 127.4° | 173.6° |
| H06A | C06 | C07 | C08 | 17.5° | 58.4° |
| H06A | C06 | C07 | H07 | 105.2° | 64.1° |
| N12 | C07 | C08 | H07 | 121.5° | 118.8° |
| N12 | C07 | C08 | N09 | 2.1° | 0.0° |
| N12 | C07 | C08 | H08 | 121.2° | 118.8° |
| C07 | N12 | C10 | N09 | 0.7° | 0.0° |
| C07 | N12 | C10 | HN12 | 180.0° | 180.0° |
| C07 | N12 | C10 | N11 | 179.2° | 180.0° |
| N12 | C07 | C08 | H08A | 117.0° | 118.8° |
| C07 | C08 | N09 | H08 | 119.1° | 118.8° |
| C07 | C08 | N09 | H08A | 119.1° | 118.7° |
| C07 | C08 | H08 | H08A | 122.7° | 122.3° |
| C07 | C08 | N09 | C10 | 1.9° | 0.0° |
| C08 | C07 | N12 | C10 | 1.8° | 0.0° |
| C07 | C08 | N09 | HN09 | 178.0° | 179.9° |
| C08 | C07 | N12 | HN12 | 178.2° | 180.0° |
| H07 | C07 | C08 | N09 | 123.6° | 118.8° |
| H07 | C07 | C08 | H08 | 117.3° | 122.4° |
| H07 | C07 | N12 | C10 | 122.0° | 118.9° |
| H07 | C07 | C08 | H08A | 4.6° | 0.0° |
| H07 | C07 | N12 | HN12 | 58.0° | 61.1° |
| N09 | C08 | H08 | H08A | 122.7° | 122.5° |
| C08 | N09 | C10 | HN09 | 180.0° | 179.9° |
| C08 | N09 | C10 | N12 | 0.9° | 0.0° |
| C08 | N09 | C10 | N11 | 179.2° | 180.0° |
| H08 | C08 | N09 | C10 | 121.0° | 118.7° |
| H08 | C08 | N09 | HN09 | 58.9° | 61.2° |
| N09 | C10 | N12 | N11 | 179.9° | 180.0° |
| N09 | C10 | N11 | HN11 | 179.9° | 0.0° |
| N09 | C10 | N11 | HN1A | 0.1° | 180.0° |
| C10 | N09 | C08 | H08A | 117.2° | 118.7° |
| N09 | C10 | N12 | HN12 | 179.3° | 180.0° |
| N12 | C10 | N11 | HN11 | 0.0° | 180.0° |
| N12 | C10 | N11 | HN1A | 180.0° | 0.0° |
| N12 | C10 | N09 | HN09 | 179.1° | 179.9° |
| C10 | N11 | HN11 | HN1A | 180.0° | 180.0° |
| N11 | C10 | N09 | HN09 | 0.8° | 0.1° |
| N11 | C10 | N12 | HN12 | 0.8° | 0.1° |
| H08A | C08 | N09 | HN09 | 62.9° | 61.3° |






