L53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.22Å | |
| N03 | C02 | sing | 1.35Å | 1.42Å | |
| C05 | C02 | sing | 1.51Å | 1.46Å | |
| N03 | O04 | doub | 1.22Å | 1.31Å | |
| C26 | C05 | sing | 1.53Å | 1.43Å | |
| C05 | N06 | sing | 1.47Å | 1.39Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| N06 | C07 | sing | 1.35Å | 1.44Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| O08 | C07 | doub | 1.22Å | 1.22Å | |
| C07 | C09 | sing | 1.48Å | 1.49Å | |
| C09 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.50Å | |
| C13 | C14 | trip | 1.17Å | 1.23Å | |
| C14 | C15 | sing | 1.38Å | 1.49Å | |
| C15 | C16 | trip | 1.17Å | 1.23Å | |
| C16 | C17 | sing | 1.43Å | 1.49Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | N21 | sing | 1.39Å | 1.43Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | HN2A | sing | 0.97Å | 1.00Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.37Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O27 | C26 | sing | 1.43Å | 1.35Å | |
| C26 | C28 | sing | 1.53Å | 1.48Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 117.5° | 120.0° |
| O01 | C02 | C05 | 120.3° | 120.0° |
| N03 | C02 | C05 | 120.6° | 120.0° |
| C02 | N03 | O04 | 117.6° | 120.0° |
| C02 | C05 | C26 | 114.3° | 109.5° |
| C02 | C05 | N06 | 109.6° | 109.5° |
| C02 | C05 | H05 | 108.3° | 109.4° |
| C26 | C05 | N06 | 115.5° | 109.5° |
| C26 | C05 | H05 | 101.3° | 109.5° |
| C05 | C26 | O27 | 114.5° | 109.4° |
| C05 | C26 | C28 | 114.4° | 109.5° |
| C05 | C26 | H26 | 103.9° | 109.5° |
| N06 | C05 | H05 | 106.9° | 109.5° |
| C05 | N06 | C07 | 123.2° | 120.0° |
| C05 | N06 | HN06 | 118.4° | 120.0° |
| C07 | N06 | HN06 | 118.4° | 120.0° |
| N06 | C07 | O08 | 121.5° | 120.0° |
| N06 | C07 | C09 | 116.3° | 120.0° |
| O08 | C07 | C09 | 121.2° | 120.0° |
| C07 | C09 | C25 | 117.4° | 120.0° |
| C07 | C09 | C10 | 122.1° | 120.0° |
| C25 | C09 | C10 | 120.5° | 120.1° |
| C09 | C25 | C24 | 120.3° | 120.0° |
| C09 | C25 | H25 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.0° | 120.0° |
| C09 | C10 | H10 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | C24 | 120.3° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C24 | C12 | C13 | 119.0° | 120.0° |
| C12 | C24 | C25 | 119.5° | 120.0° |
| C12 | C24 | H24 | 120.3° | 120.0° |
| C12 | C13 | C14 | 177.6° | 179.9° |
| C13 | C14 | C15 | 177.6° | 179.9° |
| C14 | C15 | C16 | 178.9° | 179.9° |
| C15 | C16 | C17 | 178.9° | 179.9° |
| C16 | C17 | C18 | 121.3° | 120.1° |
| C16 | C17 | C23 | 118.2° | 120.1° |
| C18 | C17 | C23 | 120.4° | 119.8° |
| C17 | C18 | C19 | 119.6° | 119.9° |
| C17 | C18 | H18 | 120.2° | 120.1° |
| C17 | C23 | C22 | 119.9° | 119.9° |
| C17 | C23 | H23 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 119.9° |
| C19 | C20 | C22 | 120.1° | 120.2° |
| C19 | C20 | N21 | 120.3° | 119.9° |
| C22 | C20 | N21 | 119.6° | 119.9° |
| C20 | C22 | C23 | 120.0° | 120.1° |
| C20 | C22 | H22 | 120.0° | 120.0° |
| C20 | N21 | HN21 | 109.5° | 120.0° |
| C20 | N21 | HN2A | 109.5° | 120.0° |
| HN21 | N21 | HN2A | 109.5° | 120.0° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C25 | C24 | H24 | 120.3° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| O27 | C26 | C28 | 114.7° | 109.5° |
| O27 | C26 | H26 | 103.6° | 109.5° |
| C26 | O27 | HO27 | 109.5° | 114.0° |
| C28 | C26 | H26 | 103.7° | 109.5° |
| C26 | C28 | H28 | 109.5° | 109.5° |
| C26 | C28 | H28A | 109.5° | 109.5° |
| C26 | C28 | H28B | 109.4° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.4° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C05 | 165.7° | 179.8° |
| O01 | C02 | N03 | O04 | 6.0° | 0.0° |
| O01 | C02 | C05 | C26 | 66.9° | 120.0° |
| O01 | C02 | C05 | N06 | 64.6° | 0.0° |
| O01 | C02 | C05 | H05 | 179.1° | 120.0° |
| N03 | C02 | C05 | C26 | 98.4° | 60.3° |
| N03 | C02 | C05 | N06 | 130.1° | 179.7° |
| N03 | C02 | C05 | H05 | 13.8° | 59.8° |
| C05 | C02 | N03 | O04 | 171.7° | 179.7° |
| C02 | C05 | C26 | N06 | 128.6° | 120.0° |
| C02 | C05 | C26 | H05 | 116.3° | 120.0° |
| C02 | C05 | N06 | H05 | 117.2° | 119.9° |
| C02 | C05 | N06 | C07 | 105.3° | 155.0° |
| C02 | C05 | N06 | HN06 | 74.7° | 25.0° |
| C02 | C05 | C26 | O27 | 149.7° | 60.0° |
| C02 | C05 | C26 | C28 | 74.9° | 180.0° |
| C02 | C05 | C26 | H26 | 37.4° | 60.0° |
| C26 | C05 | N06 | H05 | 111.9° | 120.1° |
| C26 | C05 | N06 | C07 | 123.8° | 85.0° |
| C26 | C05 | N06 | HN06 | 56.2° | 95.0° |
| C05 | C26 | O27 | C28 | 135.2° | 120.0° |
| C05 | C26 | O27 | H26 | 112.5° | 120.0° |
| C05 | C26 | C28 | H26 | 112.5° | 120.0° |
| C05 | C26 | O27 | HO27 | 180.0° | 60.0° |
| C05 | C26 | C28 | H28 | 180.0° | 60.0° |
| C05 | C26 | C28 | H28A | 60.0° | 180.0° |
| C05 | C26 | C28 | H28B | 60.0° | 60.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 180.0° |
| C05 | N06 | C07 | O08 | 12.7° | 0.0° |
| C05 | N06 | C07 | C09 | 178.7° | 180.0° |
| N06 | C05 | C26 | O27 | 81.6° | 180.0° |
| N06 | C05 | C26 | C28 | 53.7° | 60.0° |
| N06 | C05 | C26 | H26 | 166.1° | 60.0° |
| H05 | C05 | N06 | C07 | 11.9° | 35.1° |
| H05 | C05 | N06 | HN06 | 168.1° | 144.9° |
| H05 | C05 | C26 | O27 | 33.4° | 60.0° |
| H05 | C05 | C26 | C28 | 168.8° | 60.0° |
| H05 | C05 | C26 | H26 | 78.8° | 180.0° |
| N06 | C07 | O08 | C09 | 168.1° | 180.0° |
| N06 | C07 | C09 | C25 | 11.1° | 180.0° |
| N06 | C07 | C09 | C10 | 168.7° | 0.3° |
| HN06 | N06 | C07 | O08 | 167.3° | 180.0° |
| HN06 | N06 | C07 | C09 | 1.3° | 0.0° |
| O08 | C07 | C09 | C25 | 157.5° | 0.1° |
| O08 | C07 | C09 | C10 | 22.6° | 179.7° |
| C07 | C09 | C25 | C10 | 179.8° | 179.6° |
| C07 | C09 | C10 | C11 | 179.9° | 179.9° |
| C07 | C09 | C10 | H10 | 0.1° | 0.1° |
| C07 | C09 | C25 | C24 | 180.0° | 179.8° |
| C07 | C09 | C25 | H25 | 0.0° | 0.1° |
| C25 | C09 | C10 | C11 | 0.1° | 0.3° |
| C25 | C09 | C10 | H10 | 180.0° | 179.8° |
| C09 | C25 | C24 | C12 | 0.5° | 0.6° |
| C09 | C25 | C24 | H25 | 180.0° | 179.7° |
| C09 | C25 | C24 | H24 | 179.5° | 179.7° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C09 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C09 | C25 | C24 | 0.1° | 0.6° |
| C10 | C09 | C25 | H25 | 179.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C24 | 0.7° | 0.0° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| C11 | C12 | C24 | C13 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 100.4° | 65.2° |
| C11 | C12 | C24 | C25 | 0.8° | 0.3° |
| C11 | C12 | C24 | H24 | 179.3° | 180.0° |
| H11 | C11 | C12 | C24 | 179.3° | 179.9° |
| H11 | C11 | C12 | C13 | 0.0° | 0.1° |
| C24 | C12 | C13 | C14 | 78.9° | 114.8° |
| C12 | C24 | C25 | H24 | 180.0° | 179.7° |
| C12 | C24 | C25 | H25 | 179.5° | 179.7° |
| C12 | C13 | C14 | C15 | 8.0° | 123.9° |
| C13 | C12 | C24 | C25 | 180.0° | 179.7° |
| C13 | C12 | C24 | H24 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 3.4° | 175.7° |
| C14 | C15 | C16 | C17 | 7.7° | 120.1° |
| C15 | C16 | C17 | C18 | 86.3° | 57.2° |
| C15 | C16 | C17 | C23 | 90.5° | 122.6° |
| C16 | C17 | C18 | C23 | 176.7° | 179.8° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C16 | C17 | C18 | H18 | 1.4° | 0.0° |
| C16 | C17 | C23 | C22 | 178.7° | 179.7° |
| C16 | C17 | C23 | H23 | 1.3° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 179.0° | 180.0° |
| C18 | C17 | C23 | C22 | 1.9° | 0.5° |
| C18 | C17 | C23 | H23 | 178.1° | 179.7° |
| C23 | C17 | C18 | C19 | 1.9° | 0.2° |
| C23 | C17 | C18 | H18 | 178.1° | 179.8° |
| C17 | C23 | C22 | C20 | 1.0° | 0.5° |
| C17 | C23 | C22 | H23 | 180.0° | 179.8° |
| C17 | C23 | C22 | H22 | 179.0° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 0.1° | 0.0° |
| C18 | C19 | C20 | N21 | 179.3° | 180.0° |
| H18 | C18 | C19 | C20 | 179.0° | 180.0° |
| H18 | C18 | C19 | H19 | 1.0° | 0.0° |
| C19 | C20 | C22 | N21 | 179.5° | 180.0° |
| C19 | C20 | N21 | HN21 | 180.0° | 0.1° |
| C19 | C20 | N21 | HN2A | 60.0° | 180.0° |
| C19 | C20 | C22 | C23 | 0.1° | 0.3° |
| C19 | C20 | C22 | H22 | 179.9° | 180.0° |
| H19 | C19 | C20 | C22 | 179.9° | 180.0° |
| H19 | C19 | C20 | N21 | 0.7° | 0.0° |
| C22 | C20 | N21 | HN21 | 0.5° | 180.0° |
| C22 | C20 | N21 | HN2A | 120.6° | 0.0° |
| C20 | C22 | C23 | H22 | 180.0° | 179.7° |
| C20 | C22 | C23 | H23 | 179.0° | 179.7° |
| C20 | N21 | HN21 | HN2A | 120.0° | 179.9° |
| N21 | C20 | C22 | C23 | 179.4° | 179.7° |
| N21 | C20 | C22 | H22 | 0.7° | 0.0° |
| H22 | C22 | C23 | H23 | 1.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
| O27 | C26 | C28 | H26 | 112.2° | 120.0° |
| O27 | C26 | C28 | H28 | 44.7° | 180.0° |
| O27 | C26 | C28 | H28A | 75.3° | 60.0° |
| O27 | C26 | C28 | H28B | 164.7° | 60.0° |
| C28 | C26 | O27 | HO27 | 44.7° | 60.0° |
| C26 | C28 | H28 | H28A | 120.0° | 120.0° |
| C26 | C28 | H28 | H28B | 120.0° | 120.0° |
| C26 | C28 | H28A | H28B | 120.0° | 120.0° |
| H26 | C26 | O27 | HO27 | 67.5° | 180.0° |
| H26 | C26 | C28 | H28 | 67.5° | 60.0° |
| H26 | C26 | C28 | H28A | 172.5° | 60.0° |
| H26 | C26 | C28 | H28B | 52.5° | 180.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
