J94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.44Å | 1.39Å | |
| O12 | C13 | sing | 1.37Å | 1.38Å | |
| C11 | O10 | sing | 1.44Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C09 | sing | 1.39Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.49Å | |
| O10 | C09 | sing | 1.37Å | 1.39Å | |
| C06 | C07 | doub | 1.38Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | N02 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| C07 | C15 | sing | 1.51Å | 1.55Å | |
| O19 | C18 | doub | 1.21Å | 1.20Å | |
| C01 | N02 | sing | 1.47Å | 1.51Å | |
| N02 | C15 | sing | 1.47Å | 1.51Å | |
| N02 | C03 | sing | 1.47Å | 1.43Å | |
| O17 | C18 | sing | 1.34Å | 1.40Å | |
| O17 | C16 | sing | 1.45Å | 1.41Å | |
| C18 | C20 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.46Å | |
| C16 | C28 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.40Å | 1.45Å | Aromatic |
| C20 | C28 | sing | 1.40Å | 1.34Å | Aromatic |
| O22 | C21 | sing | 1.36Å | 1.40Å | |
| O22 | C23 | sing | 1.44Å | 1.39Å | |
| C21 | C25 | sing | 1.39Å | 1.36Å | Aromatic |
| C28 | C27 | doub | 1.37Å | 1.44Å | Aromatic |
| C23 | O24 | sing | 1.44Å | 1.41Å | |
| C25 | O24 | sing | 1.37Å | 1.39Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O12 | C13 | 106.1° | 105.5° |
| O12 | C11 | O10 | 106.2° | 103.8° |
| O12 | C11 | H10 | 110.3° | 110.6° |
| O12 | C11 | H11 | 110.3° | 110.7° |
| O12 | C13 | C14 | 131.2° | 131.7° |
| O12 | C13 | C09 | 108.9° | 108.6° |
| C11 | O10 | C09 | 105.3° | 105.5° |
| O10 | C11 | H10 | 110.3° | 110.6° |
| O10 | C11 | H11 | 110.3° | 110.5° |
| C13 | C14 | C06 | 119.7° | 120.4° |
| C14 | C13 | C09 | 119.9° | 119.7° |
| C13 | C14 | H12 | 120.2° | 119.8° |
| C14 | C06 | C05 | 119.3° | 118.5° |
| C14 | C06 | C07 | 119.6° | 120.0° |
| C06 | C14 | H12 | 120.2° | 119.8° |
| C13 | C09 | O10 | 109.0° | 108.6° |
| C13 | C09 | C08 | 120.9° | 119.7° |
| C06 | C05 | C04 | 118.1° | 109.8° |
| C05 | C06 | C07 | 121.1° | 121.5° |
| C06 | C05 | H8 | 107.3° | 109.5° |
| C06 | C05 | H20 | 107.3° | 109.5° |
| C05 | C04 | N02 | 118.2° | 108.6° |
| C05 | C04 | H7 | 107.2° | 109.6° |
| C04 | C05 | H8 | 107.2° | 109.4° |
| C05 | C04 | H19 | 107.2° | 109.8° |
| C04 | C05 | H20 | 107.2° | 109.4° |
| O10 | C09 | C08 | 130.1° | 131.7° |
| C06 | C07 | C08 | 120.5° | 119.9° |
| C06 | C07 | C15 | 120.7° | 121.7° |
| C09 | C08 | C07 | 119.4° | 120.4° |
| C09 | C08 | H9 | 120.3° | 119.8° |
| C04 | N02 | C01 | 104.7° | 109.6° |
| C04 | N02 | C15 | 113.4° | 109.0° |
| C04 | N02 | C03 | 111.4° | 109.7° |
| N02 | C04 | H7 | 107.3° | 109.6° |
| N02 | C04 | H19 | 107.2° | 109.6° |
| C08 | C07 | C15 | 118.8° | 118.5° |
| C07 | C08 | H9 | 120.3° | 119.8° |
| C07 | C15 | N02 | 110.6° | 110.6° |
| C07 | C15 | C16 | 111.4° | 109.2° |
| C07 | C15 | H13 | 106.6° | 109.2° |
| O19 | C18 | O17 | 124.7° | 124.9° |
| O19 | C18 | C20 | 127.6° | 124.8° |
| C01 | N02 | C15 | 108.6° | 109.6° |
| C01 | N02 | C03 | 107.2° | 109.6° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C15 | N02 | C03 | 111.0° | 109.5° |
| N02 | C15 | C16 | 113.3° | 109.3° |
| N02 | C15 | H13 | 107.0° | 109.2° |
| N02 | C03 | H4 | 109.5° | 109.5° |
| N02 | C03 | H5 | 109.5° | 109.5° |
| N02 | C03 | H6 | 109.5° | 109.4° |
| C18 | O17 | C16 | 110.0° | 109.1° |
| O17 | C18 | C20 | 107.7° | 110.3° |
| O17 | C16 | C15 | 113.3° | 110.1° |
| O17 | C16 | C28 | 104.6° | 106.4° |
| O17 | C16 | H14 | 108.0° | 110.1° |
| C18 | C20 | C21 | 131.0° | 132.6° |
| C18 | C20 | C28 | 108.6° | 108.0° |
| C15 | C16 | C28 | 116.5° | 110.1° |
| C16 | C15 | H13 | 107.6° | 109.2° |
| C15 | C16 | H14 | 107.4° | 110.1° |
| C16 | C28 | C20 | 109.0° | 106.3° |
| C16 | C28 | C27 | 132.0° | 133.3° |
| C28 | C16 | H14 | 106.6° | 110.0° |
| C21 | C20 | C28 | 120.5° | 119.4° |
| C20 | C21 | O22 | 132.2° | 131.6° |
| C20 | C21 | C25 | 120.0° | 119.7° |
| C20 | C28 | C27 | 119.0° | 120.4° |
| C21 | O22 | C23 | 107.0° | 105.5° |
| O22 | C21 | C25 | 107.8° | 108.7° |
| O22 | C23 | O24 | 106.4° | 103.8° |
| O22 | C23 | H15 | 110.2° | 110.6° |
| O22 | C23 | H16 | 110.2° | 110.5° |
| C21 | C25 | O24 | 108.6° | 108.6° |
| C21 | C25 | C26 | 119.6° | 120.0° |
| C28 | C27 | C26 | 120.4° | 120.2° |
| C28 | C27 | H18 | 119.8° | 119.9° |
| C23 | O24 | C25 | 106.7° | 105.4° |
| O24 | C23 | H15 | 110.3° | 110.6° |
| O24 | C23 | H16 | 110.3° | 110.6° |
| O24 | C25 | C26 | 131.8° | 131.4° |
| C25 | C26 | C27 | 120.5° | 120.3° |
| C25 | C26 | H17 | 119.7° | 119.9° |
| C27 | C26 | H17 | 119.7° | 119.8° |
| C26 | C27 | H18 | 119.8° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.5° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H19 | 109.5° | 109.6° |
| H8 | C05 | H20 | 109.5° | 109.3° |
| H10 | C11 | H11 | 109.4° | 110.5° |
| H15 | C23 | H16 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | O10 | H10 | 119.5° | 118.6° |
| O12 | C11 | O10 | H11 | 119.5° | 118.7° |
| C11 | O12 | C13 | C14 | 167.0° | 162.7° |
| C11 | O12 | C13 | C09 | 13.2° | 17.3° |
| O12 | C11 | O10 | C09 | 20.5° | 27.2° |
| O12 | C11 | H10 | H11 | 121.5° | 122.9° |
| C13 | O12 | C11 | O10 | 20.8° | 27.2° |
| O12 | C13 | C14 | C09 | 179.7° | 179.9° |
| O12 | C13 | C14 | C06 | 179.2° | 179.9° |
| O12 | C13 | C09 | O10 | 0.3° | 0.0° |
| O12 | C13 | C09 | C08 | 179.8° | 180.0° |
| C13 | O12 | C11 | H10 | 140.3° | 91.5° |
| C13 | O12 | C11 | H11 | 98.7° | 145.8° |
| O12 | C13 | C14 | H12 | 0.8° | 0.0° |
| C11 | O10 | C09 | C13 | 12.6° | 17.3° |
| C11 | O10 | C09 | C08 | 166.9° | 162.8° |
| O10 | C11 | H10 | H11 | 121.5° | 122.7° |
| C13 | C14 | C06 | H12 | 180.0° | 179.9° |
| C13 | C14 | C06 | C05 | 179.9° | 179.9° |
| C14 | C13 | C09 | O10 | 180.0° | 180.0° |
| C13 | C14 | C06 | C07 | 1.4° | 0.1° |
| C14 | C13 | C09 | C08 | 0.4° | 0.1° |
| C06 | C14 | C13 | C09 | 0.5° | 0.0° |
| C14 | C06 | C05 | C07 | 178.8° | 180.0° |
| C14 | C06 | C05 | C04 | 165.1° | 163.5° |
| C14 | C06 | C07 | C08 | 1.3° | 0.2° |
| C14 | C06 | C07 | C15 | 179.6° | 179.6° |
| C14 | C06 | C05 | H8 | 73.7° | 43.4° |
| C14 | C06 | C05 | H20 | 43.9° | 76.4° |
| C13 | C09 | O10 | C08 | 179.5° | 179.9° |
| C13 | C09 | C08 | C07 | 0.5° | 0.1° |
| C13 | C09 | C08 | H9 | 179.5° | 180.0° |
| C09 | C13 | C14 | H12 | 179.5° | 179.9° |
| C06 | C05 | C04 | H8 | 121.2° | 120.1° |
| C06 | C05 | C04 | H20 | 121.2° | 120.1° |
| C06 | C05 | C04 | N02 | 3.0° | 51.0° |
| C05 | C06 | C07 | C08 | 180.0° | 179.9° |
| C05 | C06 | C07 | C15 | 0.8° | 0.4° |
| C06 | C05 | C04 | H7 | 118.3° | 68.7° |
| C06 | C05 | H8 | H20 | 116.1° | 119.9° |
| C05 | C06 | C14 | H12 | 0.1° | 0.0° |
| C06 | C05 | C04 | H19 | 124.2° | 170.8° |
| C04 | C05 | C06 | C07 | 16.2° | 16.5° |
| C05 | C04 | N02 | H7 | 121.2° | 119.7° |
| C05 | C04 | N02 | H19 | 121.2° | 119.9° |
| C05 | C04 | N02 | C01 | 82.6° | 167.7° |
| C05 | C04 | N02 | C15 | 35.6° | 72.4° |
| C05 | C04 | N02 | C03 | 161.8° | 47.4° |
| C05 | C04 | H7 | H19 | 116.0° | 120.6° |
| C04 | C05 | H8 | H20 | 116.1° | 119.8° |
| O10 | C09 | C08 | C07 | 180.0° | 180.0° |
| O10 | C09 | C08 | H9 | 0.0° | 0.1° |
| C09 | O10 | C11 | H10 | 140.0° | 91.5° |
| C09 | O10 | C11 | H11 | 99.0° | 145.9° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C06 | C07 | C08 | C15 | 179.2° | 179.7° |
| C06 | C07 | C15 | N02 | 31.3° | 18.6° |
| C06 | C07 | C15 | C16 | 95.7° | 139.0° |
| C07 | C06 | C05 | H8 | 105.1° | 136.6° |
| C06 | C07 | C08 | H9 | 179.6° | 179.8° |
| C07 | C06 | C14 | H12 | 178.7° | 180.0° |
| C06 | C07 | C15 | H13 | 147.2° | 101.6° |
| C07 | C06 | C05 | H20 | 137.4° | 103.6° |
| C09 | C08 | C07 | H9 | 180.0° | 179.9° |
| C09 | C08 | C07 | C15 | 179.5° | 179.7° |
| C04 | N02 | C15 | C07 | 48.0° | 53.9° |
| C04 | N02 | C01 | C15 | 121.5° | 119.5° |
| C04 | N02 | C01 | C03 | 118.4° | 120.3° |
| C04 | N02 | C15 | C03 | 126.4° | 119.9° |
| C04 | N02 | C15 | C16 | 77.9° | 174.2° |
| C04 | N02 | C01 | H1 | 180.0° | 179.5° |
| C04 | N02 | C01 | H2 | 60.0° | 60.5° |
| C04 | N02 | C01 | H3 | 60.0° | 59.5° |
| C04 | N02 | C03 | H4 | 180.0° | 172.6° |
| C04 | N02 | C03 | H5 | 60.0° | 67.4° |
| C04 | N02 | C03 | H6 | 60.0° | 52.5° |
| N02 | C04 | H7 | H19 | 116.0° | 120.3° |
| N02 | C04 | C05 | H8 | 124.2° | 171.1° |
| C04 | N02 | C15 | H13 | 163.7° | 66.4° |
| N02 | C04 | C05 | H20 | 118.2° | 69.1° |
| C08 | C07 | C15 | N02 | 147.9° | 161.6° |
| C08 | C07 | C15 | C16 | 85.2° | 41.3° |
| C08 | C07 | C15 | H13 | 31.9° | 78.1° |
| C07 | C15 | N02 | C01 | 68.0° | 173.8° |
| C07 | C15 | N02 | C16 | 125.9° | 120.3° |
| C07 | C15 | N02 | H13 | 115.7° | 120.3° |
| C07 | C15 | N02 | C03 | 174.4° | 66.0° |
| C07 | C15 | C16 | O17 | 54.4° | 42.2° |
| C07 | C15 | C16 | H13 | 116.5° | 119.4° |
| C07 | C15 | C16 | C28 | 67.0° | 74.8° |
| C15 | C07 | C08 | H9 | 0.5° | 0.4° |
| C07 | C15 | C16 | H14 | 173.6° | 163.8° |
| O19 | C18 | O17 | C20 | 177.8° | 180.0° |
| O19 | C18 | O17 | C16 | 176.2° | 180.0° |
| O19 | C18 | C20 | C21 | 4.1° | 0.0° |
| O19 | C18 | C20 | C28 | 175.7° | 180.0° |
| C01 | N02 | C15 | C03 | 117.7° | 120.2° |
| C01 | N02 | C15 | C16 | 166.1° | 65.9° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 66.0° | 52.3° |
| C01 | N02 | C03 | H5 | 174.0° | 172.3° |
| C01 | N02 | C03 | H6 | 54.0° | 67.7° |
| C01 | N02 | C04 | H7 | 156.1° | 72.6° |
| C01 | N02 | C15 | H13 | 47.7° | 53.5° |
| C01 | N02 | C04 | H19 | 38.6° | 47.8° |
| N02 | C15 | C16 | O17 | 71.1° | 79.0° |
| N02 | C15 | C16 | H13 | 118.0° | 119.4° |
| N02 | C15 | C16 | C28 | 167.4° | 164.1° |
| C15 | N02 | C01 | H1 | 58.5° | 60.0° |
| C15 | N02 | C01 | H2 | 178.5° | 180.0° |
| C15 | N02 | C01 | H3 | 61.4° | 60.0° |
| C15 | N02 | C03 | H4 | 52.5° | 67.9° |
| C15 | N02 | C03 | H5 | 67.4° | 52.1° |
| C15 | N02 | C03 | H6 | 172.5° | 172.1° |
| C15 | N02 | C04 | H7 | 85.6° | 47.3° |
| N02 | C15 | C16 | H14 | 48.0° | 42.6° |
| C15 | N02 | C04 | H19 | 156.9° | 167.6° |
| C03 | N02 | C15 | C16 | 48.4° | 54.3° |
| C03 | N02 | C01 | H1 | 61.6° | 60.2° |
| C03 | N02 | C01 | H2 | 58.4° | 59.8° |
| C03 | N02 | C01 | H3 | 178.5° | 179.8° |
| N02 | C03 | H4 | H5 | 120.0° | 120.0° |
| N02 | C03 | H4 | H6 | 120.0° | 120.0° |
| N02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C03 | N02 | C04 | H7 | 40.5° | 167.1° |
| C03 | N02 | C15 | H13 | 70.0° | 173.7° |
| C03 | N02 | C04 | H19 | 77.0° | 72.5° |
| C18 | O17 | C16 | C15 | 127.2° | 119.2° |
| C18 | O17 | C16 | C28 | 0.8° | 0.0° |
| O17 | C18 | C20 | C21 | 178.1° | 180.0° |
| O17 | C18 | C20 | C28 | 2.0° | 0.1° |
| C18 | O17 | C16 | H14 | 114.1° | 119.2° |
| C16 | O17 | C18 | C20 | 1.7° | 0.0° |
| O17 | C16 | C15 | C28 | 121.5° | 116.9° |
| O17 | C16 | C15 | H14 | 119.1° | 121.6° |
| O17 | C16 | C28 | H14 | 114.3° | 119.3° |
| O17 | C16 | C28 | C20 | 0.5° | 0.0° |
| O17 | C16 | C28 | C27 | 179.5° | 180.0° |
| O17 | C16 | C15 | H13 | 170.9° | 161.6° |
| C18 | C20 | C28 | C16 | 1.5° | 0.1° |
| C18 | C20 | C21 | C28 | 179.8° | 180.0° |
| C18 | C20 | C21 | O22 | 0.1° | 0.0° |
| C18 | C20 | C21 | C25 | 179.5° | 180.0° |
| C18 | C20 | C28 | C27 | 179.4° | 180.0° |
| C15 | C16 | C28 | H14 | 119.8° | 121.5° |
| C15 | C16 | C28 | C20 | 126.4° | 119.2° |
| C15 | C16 | C28 | C27 | 54.6° | 60.7° |
| C16 | C28 | C20 | C21 | 178.6° | 180.0° |
| C16 | C28 | C20 | C27 | 179.1° | 179.9° |
| C16 | C28 | C27 | C26 | 179.3° | 180.0° |
| C28 | C16 | C15 | H13 | 49.4° | 44.6° |
| C16 | C28 | C27 | H18 | 0.7° | 0.1° |
| C20 | C21 | O22 | C25 | 179.5° | 180.0° |
| C20 | C21 | O22 | C23 | 169.4° | 162.8° |
| C21 | C20 | C28 | C27 | 0.5° | 0.0° |
| C20 | C21 | C25 | O24 | 179.2° | 180.0° |
| C20 | C21 | C25 | C26 | 0.8° | 0.1° |
| C28 | C20 | C21 | O22 | 179.8° | 179.9° |
| C28 | C20 | C21 | C25 | 0.3° | 0.1° |
| C20 | C28 | C27 | C26 | 0.5° | 0.0° |
| C20 | C28 | C16 | H14 | 113.8° | 119.3° |
| C20 | C28 | C27 | H18 | 179.6° | 180.0° |
| C21 | O22 | C23 | O24 | 17.9° | 27.1° |
| O22 | C21 | C25 | O24 | 0.4° | 0.0° |
| O22 | C21 | C25 | C26 | 178.8° | 179.9° |
| C21 | O22 | C23 | H15 | 137.5° | 145.7° |
| C21 | O22 | C23 | H16 | 101.6° | 91.5° |
| C23 | O22 | C21 | C25 | 11.0° | 17.2° |
| O22 | C23 | O24 | H15 | 119.5° | 118.6° |
| O22 | C23 | O24 | H16 | 119.5° | 118.5° |
| O22 | C23 | O24 | C25 | 18.2° | 27.1° |
| O22 | C23 | H15 | H16 | 121.4° | 122.8° |
| C21 | C25 | O24 | C23 | 11.5° | 17.3° |
| C21 | C25 | O24 | C26 | 178.1° | 179.9° |
| C21 | C25 | C26 | C27 | 1.8° | 0.1° |
| C21 | C25 | C26 | H17 | 178.2° | 180.0° |
| C28 | C27 | C26 | C25 | 1.6° | 0.1° |
| C28 | C27 | C26 | H18 | 180.0° | 179.9° |
| C27 | C28 | C16 | H14 | 65.2° | 60.8° |
| C28 | C27 | C26 | H17 | 178.4° | 180.0° |
| C23 | O24 | C25 | C26 | 170.4° | 162.6° |
| O24 | C23 | H15 | H16 | 121.4° | 122.8° |
| O24 | C25 | C26 | C27 | 179.7° | 180.0° |
| C25 | O24 | C23 | H15 | 137.7° | 145.7° |
| C25 | O24 | C23 | H16 | 101.4° | 91.5° |
| O24 | C25 | C26 | H17 | 0.3° | 0.1° |
| C25 | C26 | C27 | H17 | 180.0° | 179.9° |
| C25 | C26 | C27 | H18 | 178.4° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | H5 | H6 | 120.0° | 120.1° |
| H7 | C04 | C05 | H8 | 3.0° | 51.4° |
| H7 | C04 | C05 | H20 | 120.5° | 171.1° |
| H8 | C05 | C04 | H19 | 114.5° | 69.1° |
| H13 | C15 | C16 | H14 | 70.0° | 76.8° |
| H17 | C26 | C27 | H18 | 1.6° | 0.1° |
| H19 | C04 | C05 | H20 | 3.0° | 50.6° |
