EDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | trip | 1.17Å | 1.21Å | |
| C28 | C25 | sing | 1.43Å | 1.43Å | |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C25 | C23 | sing | 1.47Å | 1.48Å | |
| C25 | C26 | doub | 1.37Å | 1.34Å | |
| C23 | N21 | sing | 1.35Å | 1.38Å | |
| C03 | O01 | sing | 1.43Å | 1.42Å | |
| C03 | C06 | sing | 1.53Å | 1.53Å | |
| C26 | N18 | sing | 1.37Å | 1.38Å | |
| O08 | C06 | sing | 1.44Å | 1.44Å | |
| O08 | C16 | sing | 1.44Å | 1.45Å | |
| N21 | C19 | sing | 1.34Å | 1.37Å | |
| C06 | C09 | sing | 1.55Å | 1.53Å | |
| N18 | C19 | sing | 1.34Å | 1.38Å | |
| N18 | C16 | sing | 1.46Å | 1.47Å | |
| C19 | O20 | doub | 1.22Å | 1.23Å | |
| C16 | C13 | sing | 1.55Å | 1.52Å | |
| C09 | C13 | sing | 1.55Å | 1.52Å | |
| C09 | O10 | sing | 1.43Å | 1.42Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C25 | 179.6° | 180.0° |
| C28 | C29 | H12 | 180.0° | 180.0° |
| C28 | C25 | C23 | 119.6° | 120.8° |
| C28 | C25 | C26 | 122.9° | 120.9° |
| O24 | C23 | C25 | 122.0° | 120.7° |
| O24 | C23 | N21 | 122.8° | 120.7° |
| C23 | C25 | C26 | 117.5° | 118.2° |
| C25 | C23 | N21 | 115.2° | 118.7° |
| C25 | C26 | N18 | 123.6° | 119.5° |
| C25 | C26 | H11 | 118.2° | 120.3° |
| C23 | N21 | C19 | 127.2° | 120.3° |
| C23 | N21 | H10 | 116.4° | 119.9° |
| O01 | C03 | C06 | 111.1° | 109.5° |
| C03 | O01 | H1 | 109.5° | 114.0° |
| O01 | C03 | H2 | 109.1° | 109.4° |
| O01 | C03 | H3 | 109.1° | 109.5° |
| C03 | C06 | O08 | 107.4° | 110.3° |
| C03 | C06 | C09 | 115.1° | 110.4° |
| C06 | C03 | H2 | 109.1° | 109.5° |
| C06 | C03 | H3 | 109.1° | 109.5° |
| C03 | C06 | H4 | 108.9° | 110.4° |
| C26 | N18 | C19 | 121.5° | 121.4° |
| C26 | N18 | C16 | 123.1° | 119.3° |
| N18 | C26 | H11 | 118.2° | 120.2° |
| C06 | O08 | C16 | 109.5° | 105.3° |
| O08 | C06 | C09 | 106.4° | 104.8° |
| O08 | C06 | H4 | 110.1° | 110.4° |
| O08 | C16 | N18 | 107.2° | 110.4° |
| O08 | C16 | C13 | 107.0° | 104.8° |
| O08 | C16 | H9 | 108.4° | 110.4° |
| N21 | C19 | N18 | 114.9° | 121.9° |
| N21 | C19 | O20 | 121.4° | 119.1° |
| C19 | N21 | H10 | 116.4° | 119.8° |
| C06 | C09 | C13 | 104.4° | 104.1° |
| C06 | C09 | O10 | 107.5° | 110.5° |
| C09 | C06 | H4 | 108.9° | 110.4° |
| C06 | C09 | H5 | 111.3° | 110.5° |
| C19 | N18 | C16 | 115.3° | 119.3° |
| N18 | C19 | O20 | 123.6° | 119.0° |
| N18 | C16 | C13 | 118.4° | 110.4° |
| N18 | C16 | H9 | 108.1° | 110.4° |
| C16 | C13 | C09 | 101.8° | 104.1° |
| C16 | C13 | H7 | 111.4° | 110.5° |
| C16 | C13 | H8 | 111.4° | 110.6° |
| C13 | C16 | H9 | 107.4° | 110.3° |
| C13 | C09 | O10 | 108.7° | 110.5° |
| C13 | C09 | H5 | 111.4° | 110.5° |
| C09 | C13 | H7 | 111.3° | 110.5° |
| C09 | C13 | H8 | 111.4° | 110.5° |
| O10 | C09 | H5 | 113.1° | 110.6° |
| C09 | O10 | H6 | 109.5° | 114.0° |
| H2 | C03 | H3 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C25 | C23 | 2.1° | 147.5° |
| C29 | C28 | C25 | C26 | 177.4° | 32.8° |
| C28 | C25 | C23 | O24 | 0.5° | 0.0° |
| C28 | C25 | C23 | C26 | 179.5° | 179.7° |
| C28 | C25 | C23 | N21 | 179.8° | 180.0° |
| C28 | C25 | C26 | N18 | 179.9° | 179.8° |
| C28 | C25 | C26 | H11 | 0.1° | 0.3° |
| C25 | C28 | C29 | H12 | 77.8° | 37.9° |
| O24 | C23 | C25 | N21 | 179.7° | 180.0° |
| O24 | C23 | C25 | C26 | 180.0° | 179.7° |
| O24 | C23 | N21 | C19 | 179.5° | 180.0° |
| O24 | C23 | N21 | H10 | 0.5° | 0.1° |
| C23 | C25 | C26 | N18 | 0.3° | 0.5° |
| C25 | C23 | N21 | C19 | 0.8° | 0.0° |
| C25 | C23 | N21 | H10 | 179.2° | 179.9° |
| C23 | C25 | C26 | H11 | 179.7° | 180.0° |
| C26 | C25 | C23 | N21 | 0.3° | 0.3° |
| C25 | C26 | N18 | H11 | 180.0° | 179.5° |
| C25 | C26 | N18 | C19 | 0.8° | 0.6° |
| C25 | C26 | N18 | C16 | 177.5° | 179.7° |
| C23 | N21 | C19 | H10 | 180.0° | 179.9° |
| C23 | N21 | C19 | N18 | 1.2° | 0.0° |
| C23 | N21 | C19 | O20 | 179.8° | 180.0° |
| O01 | C03 | C06 | H2 | 120.2° | 120.0° |
| O01 | C03 | C06 | H3 | 120.3° | 120.0° |
| O01 | C03 | C06 | O08 | 82.8° | 69.6° |
| O01 | C03 | C06 | C09 | 35.4° | 175.0° |
| O01 | C03 | H2 | H3 | 119.3° | 119.9° |
| O01 | C03 | C06 | H4 | 158.0° | 52.7° |
| C03 | C06 | O08 | C09 | 123.7° | 118.8° |
| C03 | C06 | O08 | H4 | 118.5° | 122.3° |
| C03 | C06 | O08 | C16 | 119.7° | 159.3° |
| C03 | C06 | C09 | H4 | 122.6° | 122.3° |
| C03 | C06 | C09 | C13 | 95.6° | 142.8° |
| C03 | C06 | C09 | O10 | 149.0° | 98.6° |
| C06 | C03 | O01 | H1 | 180.0° | 180.0° |
| C06 | C03 | H2 | H3 | 119.3° | 120.0° |
| C03 | C06 | C09 | H5 | 24.7° | 24.1° |
| C26 | N18 | C16 | O08 | 52.7° | 126.7° |
| C26 | N18 | C19 | N21 | 1.2° | 0.3° |
| C26 | N18 | C19 | C16 | 176.9° | 179.7° |
| C26 | N18 | C19 | O20 | 179.7° | 179.8° |
| C26 | N18 | C16 | C13 | 68.3° | 117.9° |
| C26 | N18 | C16 | H9 | 169.4° | 4.4° |
| O08 | C06 | C09 | H4 | 118.7° | 118.9° |
| C06 | O08 | C16 | N18 | 144.9° | 159.4° |
| C06 | O08 | C16 | C13 | 16.9° | 40.5° |
| O08 | C06 | C09 | C13 | 23.2° | 24.0° |
| O08 | C06 | C09 | O10 | 92.2° | 142.7° |
| O08 | C06 | C03 | H2 | 157.0° | 50.4° |
| O08 | C06 | C03 | H3 | 37.5° | 170.3° |
| O08 | C06 | C09 | H5 | 143.4° | 94.6° |
| C06 | O08 | C16 | H9 | 98.6° | 78.3° |
| C16 | O08 | C06 | C09 | 4.0° | 40.5° |
| O08 | C16 | N18 | C19 | 124.1° | 53.6° |
| O08 | C16 | N18 | C13 | 121.1° | 115.4° |
| O08 | C16 | N18 | H9 | 116.7° | 122.4° |
| O08 | C16 | C13 | H9 | 116.2° | 118.8° |
| O08 | C16 | C13 | C09 | 30.4° | 24.0° |
| C16 | O08 | C06 | H4 | 121.8° | 78.4° |
| O08 | C16 | C13 | H7 | 149.2° | 94.7° |
| O08 | C16 | C13 | H8 | 88.3° | 142.6° |
| N21 | C19 | N18 | O20 | 178.5° | 179.9° |
| N21 | C19 | N18 | C16 | 178.1° | 180.0° |
| C06 | C09 | C13 | C16 | 32.0° | 0.0° |
| C06 | C09 | C13 | O10 | 114.6° | 118.6° |
| C06 | C09 | C13 | H5 | 120.2° | 118.6° |
| C06 | C09 | O10 | H5 | 123.2° | 122.6° |
| C09 | C06 | C03 | H2 | 84.8° | 65.0° |
| C09 | C06 | C03 | H3 | 155.7° | 55.0° |
| C06 | C09 | O10 | H6 | 180.0° | 180.0° |
| C06 | C09 | C13 | H7 | 150.7° | 118.7° |
| C06 | C09 | C13 | H8 | 86.8° | 118.7° |
| C19 | N18 | C16 | C13 | 114.9° | 61.8° |
| C19 | N18 | C16 | H9 | 7.4° | 175.9° |
| N18 | C19 | N21 | H10 | 178.8° | 179.9° |
| C19 | N18 | C26 | H11 | 179.1° | 180.0° |
| C16 | N18 | C19 | O20 | 3.4° | 0.1° |
| N18 | C16 | C13 | H9 | 122.6° | 122.3° |
| N18 | C16 | C13 | C09 | 151.6° | 142.8° |
| N18 | C16 | C13 | H7 | 89.7° | 24.2° |
| N18 | C16 | C13 | H8 | 32.8° | 98.5° |
| C16 | N18 | C26 | H11 | 2.5° | 0.3° |
| O20 | C19 | N21 | H10 | 0.2° | 0.0° |
| C16 | C13 | C09 | H7 | 118.8° | 118.6° |
| C16 | C13 | C09 | H8 | 118.8° | 118.7° |
| C16 | C13 | C09 | O10 | 82.6° | 118.6° |
| C16 | C13 | C09 | H5 | 152.2° | 118.6° |
| C16 | C13 | H7 | H8 | 123.6° | 122.8° |
| C13 | C09 | O10 | H5 | 124.3° | 122.7° |
| C13 | C09 | C06 | H4 | 141.8° | 94.9° |
| C13 | C09 | O10 | H6 | 67.5° | 65.3° |
| C09 | C13 | H7 | H8 | 123.6° | 122.6° |
| C09 | C13 | C16 | H9 | 85.8° | 94.9° |
| O10 | C09 | C06 | H4 | 26.5° | 23.7° |
| O10 | C09 | C13 | H7 | 36.2° | 122.7° |
| O10 | C09 | C13 | H8 | 158.7° | 0.1° |
| H1 | O01 | C03 | H2 | 59.7° | 60.0° |
| H1 | O01 | C03 | H3 | 59.8° | 59.9° |
| H2 | C03 | C06 | H4 | 37.7° | 172.7° |
| H3 | C03 | C06 | H4 | 81.7° | 67.3° |
| H4 | C06 | C09 | H5 | 97.9° | 146.4° |
| H5 | C09 | O10 | H6 | 56.7° | 57.4° |
| H5 | C09 | C13 | H7 | 89.1° | 0.0° |
| H5 | C09 | C13 | H8 | 33.4° | 122.6° |
| H7 | C13 | C16 | H9 | 33.0° | 146.5° |
| H8 | C13 | C16 | H9 | 155.5° | 23.8° |
