J49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | doub | 1.21Å | 1.24Å | |
| C23 | C19 | sing | 1.51Å | 1.51Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| O18 | C16 | doub | 1.22Å | 1.19Å | |
| C19 | C26 | sing | 1.53Å | 1.53Å | |
| C19 | N17 | sing | 1.47Å | 1.45Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.35Å | 1.46Å | |
| C16 | C13 | sing | 1.48Å | 1.52Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.40Å | 1.52Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.32Å | Aromatic |
| C28 | O30 | doub | 1.21Å | 1.26Å | |
| C28 | O29 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | doub | 1.39Å | 1.51Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.32Å | Aromatic |
| C10 | N9 | sing | 1.39Å | 1.43Å | |
| O7 | C8 | doub | 1.22Å | 1.20Å | |
| O20 | C3 | sing | 1.36Å | 1.38Å | |
| N9 | C8 | sing | 1.35Å | 1.43Å | |
| C8 | N21 | sing | 1.35Å | 1.44Å | |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| N21 | C4 | sing | 1.40Å | 1.44Å | |
| C4 | C5 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.41Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | N22 | sing | 1.39Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| N9 | H12 | sing | 0.97Å | 1.00Å | |
| N17 | H13 | sing | 0.97Å | 1.00Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| O24 | H17 | sing | 0.97Å | 0.95Å | |
| O29 | H18 | sing | 0.97Å | 0.95Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C23 | C19 | 120.3° | 120.0° |
| O25 | C23 | O24 | 119.6° | 120.0° |
| C19 | C23 | O24 | 120.1° | 120.0° |
| C23 | C19 | C26 | 105.1° | 109.5° |
| C23 | C19 | N17 | 103.9° | 109.5° |
| C23 | C19 | H6 | 111.3° | 109.5° |
| C23 | O24 | H17 | 109.5° | 117.0° |
| O18 | C16 | N17 | 122.8° | 120.0° |
| O18 | C16 | C13 | 120.1° | 120.0° |
| C26 | C19 | N17 | 112.7° | 109.5° |
| C19 | C26 | C27 | 112.6° | 109.5° |
| C26 | C19 | H6 | 111.1° | 109.5° |
| C19 | C26 | H7 | 108.7° | 109.5° |
| C19 | C26 | H8 | 108.7° | 109.5° |
| C19 | N17 | C16 | 123.5° | 120.0° |
| N17 | C19 | H6 | 112.3° | 109.4° |
| C19 | N17 | H13 | 118.3° | 120.0° |
| C26 | C27 | C28 | 110.7° | 109.4° |
| C27 | C26 | H7 | 108.7° | 109.5° |
| C27 | C26 | H8 | 108.7° | 109.5° |
| C26 | C27 | H9 | 109.1° | 109.5° |
| C26 | C27 | H10 | 109.2° | 109.5° |
| N17 | C16 | C13 | 117.0° | 120.0° |
| C16 | N17 | H13 | 118.3° | 120.0° |
| C16 | C13 | C12 | 119.8° | 120.1° |
| C16 | C13 | C14 | 119.1° | 120.1° |
| C27 | C28 | O30 | 119.9° | 120.0° |
| C27 | C28 | O29 | 120.5° | 120.0° |
| C28 | C27 | H9 | 109.2° | 109.4° |
| C28 | C27 | H10 | 109.1° | 109.5° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C12 | C13 | C14 | 121.0° | 119.8° |
| C13 | C12 | H3 | 119.9° | 120.1° |
| C12 | C11 | C10 | 118.9° | 120.1° |
| C12 | C11 | H2 | 120.6° | 120.0° |
| C11 | C12 | H3 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | H4 | 120.5° | 120.0° |
| O30 | C28 | O29 | 119.6° | 120.0° |
| C28 | O29 | H18 | 109.5° | 117.0° |
| C11 | C10 | C15 | 121.6° | 120.1° |
| C11 | C10 | N9 | 119.6° | 120.0° |
| C10 | C11 | H2 | 120.6° | 119.9° |
| C14 | C15 | C10 | 119.2° | 120.0° |
| C15 | C14 | H4 | 120.5° | 120.0° |
| C14 | C15 | H5 | 120.4° | 120.0° |
| C15 | C10 | N9 | 118.7° | 119.9° |
| C10 | C15 | H5 | 120.4° | 120.0° |
| C10 | N9 | C8 | 123.6° | 120.0° |
| C10 | N9 | H12 | 118.2° | 120.0° |
| O7 | C8 | N9 | 123.6° | 119.9° |
| O7 | C8 | N21 | 123.1° | 120.1° |
| O20 | C3 | N2 | 122.1° | 120.5° |
| O20 | C3 | C4 | 117.8° | 120.5° |
| C3 | O20 | H11 | 109.5° | 114.0° |
| N9 | C8 | N21 | 113.4° | 120.0° |
| C8 | N9 | H12 | 118.2° | 120.0° |
| C8 | N21 | C4 | 117.9° | 120.0° |
| C8 | N21 | H14 | 121.1° | 120.0° |
| N2 | C3 | C4 | 120.1° | 119.0° |
| C3 | N2 | C1 | 118.7° | 120.9° |
| C3 | C4 | N21 | 117.4° | 120.9° |
| C3 | C4 | C5 | 120.6° | 118.2° |
| N2 | C1 | N6 | 121.5° | 122.0° |
| N2 | C1 | H1 | 119.3° | 119.0° |
| N21 | C4 | C5 | 122.0° | 120.9° |
| C4 | N21 | H14 | 121.1° | 120.0° |
| C4 | C5 | N6 | 119.5° | 118.9° |
| C4 | C5 | N22 | 119.4° | 120.5° |
| C1 | N6 | C5 | 119.7° | 120.9° |
| N6 | C1 | H1 | 119.3° | 119.0° |
| N6 | C5 | N22 | 121.1° | 120.6° |
| C5 | N22 | H15 | 109.5° | 120.0° |
| C5 | N22 | H16 | 109.4° | 120.0° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.5° |
| H15 | N22 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | C19 | O24 | 179.1° | 180.0° |
| O25 | C23 | C19 | C26 | 81.1° | 120.0° |
| O25 | C23 | C19 | N17 | 160.3° | 0.0° |
| O25 | C23 | C19 | H6 | 39.3° | 120.0° |
| O25 | C23 | O24 | H17 | 0.0° | 0.0° |
| C23 | C19 | C26 | N17 | 112.5° | 120.0° |
| C23 | C19 | C26 | H6 | 120.5° | 120.0° |
| C23 | C19 | N17 | H6 | 120.4° | 120.0° |
| C23 | C19 | C26 | C27 | 174.1° | 175.0° |
| C23 | C19 | N17 | C16 | 139.3° | 85.0° |
| C23 | C19 | C26 | H7 | 53.7° | 65.0° |
| C23 | C19 | C26 | H8 | 65.4° | 55.0° |
| C23 | C19 | N17 | H13 | 40.7° | 95.0° |
| C19 | C23 | O24 | H17 | 179.1° | 180.0° |
| O24 | C23 | C19 | C26 | 98.1° | 60.0° |
| O24 | C23 | C19 | N17 | 20.5° | 180.0° |
| O24 | C23 | C19 | H6 | 141.6° | 60.0° |
| O18 | C16 | N17 | C19 | 1.6° | 0.0° |
| O18 | C16 | N17 | C13 | 178.0° | 179.9° |
| O18 | C16 | C13 | C12 | 5.2° | 0.0° |
| O18 | C16 | C13 | C14 | 175.9° | 180.0° |
| O18 | C16 | N17 | H13 | 178.4° | 180.0° |
| C26 | C19 | N17 | H6 | 126.3° | 120.0° |
| C19 | C26 | C27 | H7 | 120.4° | 120.0° |
| C19 | C26 | C27 | H8 | 120.4° | 120.0° |
| C26 | C19 | N17 | C16 | 107.4° | 155.0° |
| C19 | C26 | C27 | C28 | 153.6° | 180.0° |
| C19 | C26 | H7 | H8 | 118.6° | 120.0° |
| C19 | C26 | C27 | H9 | 86.3° | 60.0° |
| C19 | C26 | C27 | H10 | 33.4° | 60.0° |
| C26 | C19 | N17 | H13 | 72.5° | 25.0° |
| N17 | C19 | C26 | C27 | 61.6° | 65.0° |
| C19 | N17 | C16 | H13 | 180.0° | 180.0° |
| C19 | N17 | C16 | C13 | 179.7° | 180.0° |
| N17 | C19 | C26 | H7 | 58.8° | 55.0° |
| N17 | C19 | C26 | H8 | 177.9° | 175.0° |
| C26 | C27 | C28 | H9 | 120.2° | 120.0° |
| C26 | C27 | C28 | H10 | 120.2° | 120.0° |
| C26 | C27 | C28 | O30 | 143.4° | 0.0° |
| C26 | C27 | C28 | O29 | 37.0° | 180.0° |
| C27 | C26 | C19 | H6 | 65.4° | 55.0° |
| C27 | C26 | H7 | H8 | 118.6° | 120.0° |
| C26 | C27 | H9 | H10 | 119.5° | 120.0° |
| N17 | C16 | C13 | C12 | 172.9° | 180.0° |
| N17 | C16 | C13 | C14 | 6.1° | 0.1° |
| C16 | N17 | C19 | H6 | 18.9° | 35.0° |
| C16 | C13 | C12 | C14 | 178.9° | 179.9° |
| C16 | C13 | C12 | C11 | 178.6° | 180.0° |
| C16 | C13 | C14 | C15 | 178.9° | 180.0° |
| C16 | C13 | C12 | H3 | 1.4° | 0.1° |
| C16 | C13 | C14 | H4 | 1.1° | 0.1° |
| C13 | C16 | N17 | H13 | 0.3° | 0.0° |
| C27 | C28 | O30 | O29 | 179.6° | 180.0° |
| C28 | C27 | C26 | H7 | 33.1° | 60.1° |
| C28 | C27 | C26 | H8 | 86.0° | 60.0° |
| C28 | C27 | H9 | H10 | 119.4° | 120.0° |
| C27 | C28 | O29 | H18 | 179.6° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H2 | 179.5° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.5° | 0.0° |
| C12 | C11 | C10 | N9 | 180.0° | 179.7° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C12 | H3 | 179.7° | 180.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.7° |
| O30 | C28 | C27 | H9 | 23.3° | 120.0° |
| O30 | C28 | C27 | H10 | 96.4° | 120.0° |
| O30 | C28 | O29 | H18 | 0.0° | 0.0° |
| O29 | C28 | C27 | H9 | 157.2° | 60.0° |
| O29 | C28 | C27 | H10 | 83.2° | 60.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | N9 | 179.5° | 179.8° |
| C11 | C10 | N9 | C8 | 29.0° | 146.7° |
| C10 | C11 | C12 | H3 | 179.5° | 180.0° |
| C11 | C10 | C15 | H5 | 179.8° | 179.7° |
| C11 | C10 | N9 | H12 | 151.0° | 33.3° |
| C14 | C15 | C10 | H5 | 180.0° | 179.7° |
| C14 | C15 | C10 | N9 | 179.8° | 179.8° |
| C15 | C10 | N9 | C8 | 151.5° | 33.6° |
| C15 | C10 | C11 | H2 | 179.5° | 180.0° |
| C10 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C10 | N9 | H12 | 28.5° | 146.5° |
| C10 | N9 | C8 | O7 | 0.6° | 5.2° |
| C10 | N9 | C8 | H12 | 180.0° | 179.9° |
| C10 | N9 | C8 | N21 | 179.6° | 174.8° |
| N9 | C10 | C11 | H2 | 0.0° | 0.3° |
| N9 | C10 | C15 | H5 | 0.3° | 0.0° |
| O7 | C8 | N9 | N21 | 179.8° | 180.0° |
| O7 | C8 | N21 | C4 | 0.3° | 5.8° |
| O7 | C8 | N9 | H12 | 179.4° | 174.7° |
| O7 | C8 | N21 | H14 | 179.7° | 174.2° |
| O20 | C3 | N2 | C4 | 179.6° | 180.0° |
| O20 | C3 | N2 | C1 | 179.5° | 179.9° |
| O20 | C3 | C4 | N21 | 0.2° | 0.1° |
| O20 | C3 | C4 | C5 | 180.0° | 179.8° |
| N9 | C8 | N21 | C4 | 179.6° | 174.2° |
| N9 | C8 | N21 | H14 | 0.4° | 5.8° |
| C8 | N21 | C4 | C3 | 84.8° | 50.6° |
| C8 | N21 | C4 | H14 | 180.0° | 180.0° |
| C8 | N21 | C4 | C5 | 95.0° | 129.1° |
| N21 | C8 | N9 | H12 | 0.4° | 5.3° |
| N2 | C3 | C4 | N21 | 179.5° | 180.0° |
| N2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C3 | N2 | C1 | N6 | 0.6° | 0.1° |
| C3 | N2 | C1 | H1 | 179.4° | 179.7° |
| N2 | C3 | O20 | H11 | 0.0° | 96.1° |
| C4 | C3 | N2 | C1 | 0.1° | 0.0° |
| C3 | C4 | N21 | C5 | 179.8° | 179.7° |
| C3 | C4 | C5 | N6 | 0.2° | 0.5° |
| C3 | C4 | C5 | N22 | 179.8° | 180.0° |
| C3 | C4 | N21 | H14 | 95.2° | 129.4° |
| C4 | C3 | O20 | H11 | 179.6° | 83.9° |
| N2 | C1 | N6 | H1 | 180.0° | 179.8° |
| N2 | C1 | N6 | C5 | 0.8° | 0.2° |
| N21 | C4 | C5 | N6 | 179.6° | 179.8° |
| N21 | C4 | C5 | N22 | 0.4° | 0.3° |
| C4 | C5 | N6 | C1 | 0.4° | 0.5° |
| C4 | C5 | N6 | N22 | 180.0° | 179.5° |
| C5 | C4 | N21 | H14 | 85.0° | 50.9° |
| C4 | C5 | N22 | H15 | 180.0° | 0.1° |
| C4 | C5 | N22 | H16 | 60.0° | 180.0° |
| C1 | N6 | C5 | N22 | 179.7° | 180.0° |
| C5 | N6 | C1 | H1 | 179.2° | 180.0° |
| N6 | C5 | N22 | H15 | 0.0° | 179.5° |
| N6 | C5 | N22 | H16 | 120.0° | 0.6° |
| C5 | N22 | H15 | H16 | 120.0° | 179.9° |
| H2 | C11 | C12 | H3 | 0.5° | 0.0° |
| H4 | C14 | C15 | H5 | 0.0° | 0.3° |
| H6 | C19 | C26 | H7 | 174.2° | 175.0° |
| H6 | C19 | C26 | H8 | 55.1° | 65.0° |
| H6 | C19 | N17 | H13 | 161.1° | 145.0° |
| H7 | C26 | C27 | H9 | 153.3° | NaN° |
| H7 | C26 | C27 | H10 | 87.0° | 60.0° |
| H8 | C26 | C27 | H9 | 34.2° | 60.0° |
| H8 | C26 | C27 | H10 | 153.8° | 180.0° |
