0NL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | O5 | sing | 1.45Å | 1.44Å | |
| O5 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | N8 | sing | 1.35Å | 1.34Å | |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C11 | sing | 1.54Å | 1.53Å | |
| C9 | C15 | sing | 1.54Å | 1.55Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C12 | C13 | sing | 1.55Å | 1.57Å | |
| C13 | C15 | sing | 1.55Å | 1.54Å | |
| C13 | N16 | sing | 1.46Å | 1.48Å | |
| N16 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| N16 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | N18 | doub | 1.30Å | 1.32Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.46Å | 1.48Å | Aromatic |
| C21 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
| N24 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | N27 | sing | 1.33Å | 1.36Å | Aromatic |
| N27 | C28 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.2° | 109.5° |
| C1 | C2 | C4 | 111.2° | 109.4° |
| C1 | C2 | O5 | 107.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C3 | C2 | C4 | 110.4° | 109.5° |
| C3 | C2 | O5 | 105.9° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.4° |
| C4 | C2 | O5 | 112.2° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H4A | 109.5° | 109.5° |
| C2 | C4 | H4B | 109.4° | 109.5° |
| C2 | O5 | C6 | 123.0° | 117.0° |
| O5 | C6 | O7 | 123.1° | 120.0° |
| O5 | C6 | N8 | 115.6° | 120.0° |
| O7 | C6 | N8 | 121.3° | 120.0° |
| C6 | N8 | C9 | 121.6° | 120.0° |
| C6 | N8 | HN8 | 119.2° | 120.0° |
| N8 | C9 | C11 | 106.6° | 110.1° |
| N8 | C9 | C15 | 113.5° | 110.0° |
| C9 | N8 | HN8 | 119.2° | 120.0° |
| N8 | C9 | H9 | 109.5° | 110.0° |
| C11 | C9 | C15 | 110.3° | 106.6° |
| C9 | C11 | C12 | 103.3° | 106.6° |
| C11 | C9 | H9 | 108.5° | 110.1° |
| C9 | C11 | H11 | 111.0° | 110.0° |
| C9 | C11 | H11A | 111.0° | 110.0° |
| C9 | C15 | C13 | 103.0° | 104.2° |
| C15 | C9 | H9 | 108.3° | 110.0° |
| C9 | C15 | H15 | 111.0° | 110.5° |
| C9 | C15 | H15A | 111.1° | 110.5° |
| C11 | C12 | C13 | 103.0° | 104.2° |
| C12 | C11 | H11 | 111.0° | 110.1° |
| C12 | C11 | H11A | 111.0° | 110.0° |
| C11 | C12 | H12 | 111.1° | 110.5° |
| C11 | C12 | H12A | 111.1° | 110.5° |
| C12 | C13 | C15 | 104.3° | 102.8° |
| C12 | C13 | N16 | 106.1° | 110.8° |
| C13 | C12 | H12 | 111.0° | 110.5° |
| C13 | C12 | H12A | 111.1° | 110.5° |
| C12 | C13 | H13 | 109.5° | 110.7° |
| C15 | C13 | N16 | 116.0° | 110.8° |
| C15 | C13 | H13 | 109.9° | 110.7° |
| C13 | C15 | H15 | 111.1° | 110.4° |
| C13 | C15 | H15A | 111.1° | 110.5° |
| C13 | N16 | C17 | 129.8° | 126.3° |
| C13 | N16 | C20 | 122.2° | 126.3° |
| N16 | C13 | H13 | 110.7° | 110.8° |
| C17 | N16 | C20 | 107.8° | 107.4° |
| N16 | C17 | N18 | 109.6° | 109.9° |
| N16 | C17 | H17 | 125.2° | 125.0° |
| N16 | C20 | C19 | 106.4° | 106.2° |
| N16 | C20 | C21 | 134.1° | 135.5° |
| C17 | N18 | C19 | 109.3° | 109.6° |
| N18 | C17 | H17 | 125.2° | 125.0° |
| N18 | C19 | C20 | 106.8° | 106.9° |
| N18 | C19 | C28 | 134.8° | 134.3° |
| C20 | C19 | C28 | 118.4° | 118.9° |
| C19 | C20 | C21 | 119.5° | 118.3° |
| C19 | C28 | N27 | 122.0° | 121.1° |
| C19 | C28 | H28 | 119.0° | 119.4° |
| C20 | C21 | C22 | 135.0° | 134.6° |
| C20 | C21 | C26 | 117.8° | 119.1° |
| C22 | C21 | C26 | 107.2° | 106.3° |
| C21 | C22 | C23 | 105.6° | 106.9° |
| C21 | C22 | H22 | 127.2° | 126.5° |
| C21 | C26 | N24 | 106.0° | 107.0° |
| C21 | C26 | N27 | 121.4° | 120.3° |
| C22 | C23 | N24 | 109.7° | 109.8° |
| C23 | C22 | H22 | 127.2° | 126.5° |
| C22 | C23 | H23 | 125.1° | 125.2° |
| C23 | N24 | C26 | 111.4° | 110.0° |
| N24 | C23 | H23 | 125.1° | 125.1° |
| C23 | N24 | HN24 | 124.3° | 125.0° |
| N24 | C26 | N27 | 132.6° | 132.8° |
| C26 | N24 | HN24 | 124.3° | 125.0° |
| C26 | N27 | C28 | 120.9° | 122.4° |
| N27 | C28 | H28 | 119.0° | 119.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.4° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 110.0° |
| H12 | C12 | H12A | 109.4° | 110.5° |
| H15 | C15 | H15A | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.5° | 120.0° |
| C1 | C2 | C3 | O5 | 115.8° | 120.0° |
| C1 | C2 | C4 | O5 | 120.8° | 120.0° |
| C1 | C2 | O5 | C6 | 78.3° | 60.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3A | 60.0° | 180.0° |
| C1 | C2 | C3 | H3B | 60.0° | 60.0° |
| C1 | C2 | C4 | H4 | 180.0° | 60.0° |
| C1 | C2 | C4 | H4A | 60.0° | 179.9° |
| C1 | C2 | C4 | H4B | 60.0° | 60.1° |
| C3 | C2 | C4 | O5 | 117.8° | 120.0° |
| C3 | C2 | O5 | C6 | 164.9° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 119.9° |
| C3 | C2 | C4 | H4 | 58.6° | 180.0° |
| C3 | C2 | C4 | H4A | 61.4° | 60.1° |
| C3 | C2 | C4 | H4B | 178.6° | 59.9° |
| C4 | C2 | O5 | C6 | 44.5° | 179.9° |
| C4 | C2 | C1 | H1 | 58.0° | 180.0° |
| C4 | C2 | C1 | H1A | 62.1° | 60.0° |
| C4 | C2 | C1 | H1B | 177.9° | 60.0° |
| C4 | C2 | C3 | H3 | 57.4° | 60.0° |
| C4 | C2 | C3 | H3A | 177.4° | 60.1° |
| C4 | C2 | C3 | H3B | 62.6° | 180.0° |
| C2 | C4 | H4 | H4A | 120.0° | 119.9° |
| C2 | C4 | H4 | H4B | 120.0° | 120.1° |
| C2 | C4 | H4A | H4B | 120.0° | 120.0° |
| C2 | O5 | C6 | O7 | 18.1° | 0.0° |
| C2 | O5 | C6 | N8 | 165.6° | 180.0° |
| O5 | C2 | C1 | H1 | 65.4° | 60.0° |
| O5 | C2 | C1 | H1A | 174.6° | 60.0° |
| O5 | C2 | C1 | H1B | 54.6° | 180.0° |
| O5 | C2 | C3 | H3 | 64.2° | 180.0° |
| O5 | C2 | C3 | H3A | 55.8° | 59.9° |
| O5 | C2 | C3 | H3B | 175.8° | 60.0° |
| O5 | C2 | C4 | H4 | 59.2° | 60.0° |
| O5 | C2 | C4 | H4A | 179.2° | 60.0° |
| O5 | C2 | C4 | H4B | 60.8° | 180.0° |
| O5 | C6 | O7 | N8 | 176.1° | 179.9° |
| O5 | C6 | N8 | C9 | 177.4° | 180.0° |
| O5 | C6 | N8 | HN8 | 2.6° | 0.1° |
| O7 | C6 | N8 | C9 | 6.3° | 0.1° |
| O7 | C6 | N8 | HN8 | 173.7° | 180.0° |
| C6 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C6 | N8 | C9 | C11 | 166.2° | 86.4° |
| C6 | N8 | C9 | C15 | 72.3° | 156.4° |
| C6 | N8 | C9 | H9 | 48.9° | 35.0° |
| N8 | C9 | C11 | C15 | 123.6° | 119.2° |
| N8 | C9 | C11 | H9 | 117.9° | 121.4° |
| N8 | C9 | C15 | H9 | 121.9° | 121.4° |
| N8 | C9 | C11 | C12 | 137.4° | 119.3° |
| N8 | C9 | C15 | C13 | 108.2° | 95.7° |
| N8 | C9 | C11 | H11 | 18.4° | 0.1° |
| N8 | C9 | C11 | H11A | 103.6° | 121.5° |
| N8 | C9 | C15 | H15 | 132.9° | 145.7° |
| N8 | C9 | C15 | H15A | 10.8° | 23.0° |
| C11 | C9 | C15 | H9 | 118.6° | 119.3° |
| C9 | C11 | C12 | H11 | 119.0° | 119.3° |
| C9 | C11 | C12 | H11A | 119.0° | 119.3° |
| C9 | C11 | C12 | C13 | 32.8° | 23.6° |
| C11 | C9 | C15 | C13 | 11.3° | 23.6° |
| C11 | C9 | N8 | HN8 | 13.8° | 93.5° |
| C9 | C11 | H11 | H11A | 122.9° | 121.4° |
| C9 | C11 | C12 | H12 | 151.8° | 142.3° |
| C9 | C11 | C12 | H12A | 86.2° | 95.1° |
| C11 | C9 | C15 | H15 | 107.7° | 95.0° |
| C11 | C9 | C15 | H15A | 130.3° | 142.3° |
| C15 | C9 | C11 | C12 | 13.8° | 0.0° |
| C9 | C15 | C13 | C12 | 31.7° | 37.9° |
| C9 | C15 | C13 | H15 | 118.9° | 118.6° |
| C9 | C15 | C13 | H15A | 119.0° | 118.7° |
| C9 | C15 | C13 | N16 | 147.9° | 156.3° |
| C15 | C9 | N8 | HN8 | 107.7° | 23.7° |
| C15 | C9 | C11 | H11 | 105.2° | 119.3° |
| C15 | C9 | C11 | H11A | 132.8° | 119.3° |
| C9 | C15 | C13 | H13 | 85.6° | 80.4° |
| C9 | C15 | H15 | H15A | 123.0° | 122.6° |
| C11 | C12 | C13 | H12 | 119.0° | 118.7° |
| C11 | C12 | C13 | H12A | 119.0° | 118.7° |
| C11 | C12 | C13 | C15 | 41.0° | 37.9° |
| C11 | C12 | C13 | N16 | 164.0° | 156.3° |
| C12 | C11 | C9 | H9 | 104.7° | 119.3° |
| C12 | C11 | H11 | H11A | 122.9° | 121.4° |
| C11 | C12 | H12 | H12A | 123.0° | 122.6° |
| C11 | C12 | C13 | H13 | 76.5° | 80.3° |
| C12 | C13 | C15 | N16 | 116.2° | 118.4° |
| C12 | C13 | C15 | H13 | 117.3° | 118.3° |
| C12 | C13 | N16 | H13 | 118.7° | 123.3° |
| C12 | C13 | N16 | C17 | 88.3° | 58.6° |
| C12 | C13 | N16 | C20 | 88.2° | 121.7° |
| C13 | C12 | C11 | H11 | 86.2° | 95.7° |
| C13 | C12 | C11 | H11A | 151.8° | 142.9° |
| C13 | C12 | H12 | H12A | 123.0° | 122.6° |
| C12 | C13 | C15 | H15 | 87.2° | 80.7° |
| C12 | C13 | C15 | H15A | 150.7° | 156.6° |
| C15 | C13 | N16 | H13 | 126.1° | 123.3° |
| C15 | C13 | N16 | C17 | 26.9° | 54.8° |
| C15 | C13 | N16 | C20 | 156.5° | 124.9° |
| C13 | C15 | C9 | H9 | 129.9° | 142.9° |
| C15 | C13 | C12 | H12 | 160.0° | 156.6° |
| C15 | C13 | C12 | H12A | 78.0° | 80.8° |
| C13 | C15 | H15 | H15A | 123.0° | 122.6° |
| C13 | N16 | C17 | C20 | 177.0° | 179.8° |
| C13 | N16 | C17 | N18 | 178.1° | 180.0° |
| C13 | N16 | C20 | C19 | 177.9° | 179.9° |
| C13 | N16 | C20 | C21 | 1.8° | 0.1° |
| N16 | C13 | C12 | H12 | 77.1° | 85.0° |
| N16 | C13 | C12 | H12A | 45.0° | 37.6° |
| N16 | C13 | C15 | H15 | 29.0° | 37.6° |
| N16 | C13 | C15 | H15A | 93.1° | 85.0° |
| C13 | N16 | C17 | H17 | 1.9° | 0.0° |
| N16 | C17 | N18 | H17 | 180.0° | 179.9° |
| N16 | C17 | N18 | C19 | 1.1° | 0.0° |
| C17 | N16 | C20 | C19 | 0.7° | 0.4° |
| C17 | N16 | C20 | C21 | 179.0° | 179.7° |
| C17 | N16 | C13 | H13 | 153.0° | 178.1° |
| C20 | N16 | C17 | N18 | 1.2° | 0.3° |
| N16 | C20 | C19 | N18 | 0.0° | 0.3° |
| N16 | C20 | C19 | C21 | 179.8° | 180.0° |
| N16 | C20 | C19 | C28 | 179.4° | 179.8° |
| N16 | C20 | C21 | C22 | 0.6° | 0.2° |
| N16 | C20 | C21 | C26 | 179.4° | 179.9° |
| C20 | N16 | C13 | H13 | 30.4° | 1.7° |
| C20 | N16 | C17 | H17 | 178.9° | 179.8° |
| C17 | N18 | C19 | C20 | 0.7° | 0.2° |
| C17 | N18 | C19 | C28 | 178.5° | 180.0° |
| N18 | C19 | C20 | C28 | 179.4° | 179.8° |
| N18 | C19 | C20 | C21 | 179.8° | 179.7° |
| N18 | C19 | C28 | N27 | 179.1° | 179.2° |
| C19 | N18 | C17 | H17 | 178.9° | 180.0° |
| N18 | C19 | C28 | H28 | 0.9° | 0.0° |
| C19 | C20 | C21 | C22 | 179.7° | 179.8° |
| C19 | C20 | C21 | C26 | 0.4° | 0.1° |
| C20 | C19 | C28 | N27 | 0.0° | 0.5° |
| C20 | C19 | C28 | H28 | 180.0° | 179.8° |
| C28 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C28 | N27 | C26 | 0.5° | 0.7° |
| C19 | C28 | N27 | H28 | 180.0° | 179.3° |
| C20 | C21 | C22 | C26 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.7° | 179.9° |
| C20 | C21 | C26 | N24 | 179.7° | 179.9° |
| C20 | C21 | C26 | N27 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 0.3° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 0.7° | 0.0° |
| C22 | C21 | C26 | N24 | 0.3° | 0.0° |
| C22 | C21 | C26 | N27 | 179.9° | 180.0° |
| C21 | C22 | C23 | H23 | 179.2° | 179.9° |
| C26 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C26 | N24 | C23 | 0.7° | 0.0° |
| C21 | C26 | N24 | N27 | 179.6° | 180.0° |
| C21 | C26 | N27 | C28 | 0.5° | 0.5° |
| C26 | C21 | C22 | H22 | 179.7° | 180.0° |
| C21 | C26 | N24 | HN24 | 179.3° | 179.9° |
| C22 | C23 | N24 | H23 | 180.0° | 180.0° |
| C22 | C23 | N24 | C26 | 1.0° | 0.0° |
| C22 | C23 | N24 | HN24 | 179.0° | 179.9° |
| C23 | N24 | C26 | HN24 | 180.0° | 179.9° |
| C23 | N24 | C26 | N27 | 179.7° | 180.0° |
| N24 | C23 | C22 | H22 | 179.3° | 180.0° |
| N24 | C26 | N27 | C28 | 180.0° | 179.5° |
| C26 | N24 | C23 | H23 | 179.0° | 179.9° |
| N27 | C26 | N24 | HN24 | 0.3° | 0.1° |
| C26 | N27 | C28 | H28 | 179.5° | 180.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.1° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| HN8 | N8 | C9 | H9 | 131.0° | 145.1° |
| H9 | C9 | C11 | H11 | 136.3° | 121.4° |
| H9 | C9 | C11 | H11A | 14.3° | 0.0° |
| H9 | C9 | C15 | H15 | 11.0° | 24.3° |
| H9 | C9 | C15 | H15A | 111.1° | 98.4° |
| H11 | C11 | C12 | H12 | 32.8° | 23.0° |
| H11 | C11 | C12 | H12A | 154.8° | 145.6° |
| H11A | C11 | C12 | H12 | 89.2° | 98.4° |
| H11A | C11 | C12 | H12A | 32.8° | 24.2° |
| H12 | C12 | C13 | H13 | 42.4° | 38.4° |
| H12A | C12 | C13 | H13 | 164.5° | 161.0° |
| H13 | C13 | C15 | H15 | 155.5° | 161.0° |
| H13 | C13 | C15 | H15A | 33.4° | 38.4° |
| H22 | C22 | C23 | H23 | 0.8° | 0.0° |
| H23 | C23 | N24 | HN24 | 1.0° | 0.0° |
