84F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | sing | 1.36Å | 1.40Å | |
| O19 | C20 | sing | 1.43Å | 1.41Å | |
| O19 | C15 | sing | 1.36Å | 1.41Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.57Å | |
| C29 | C3 | sing | 1.53Å | 1.61Å | |
| C2 | C3 | sing | 1.53Å | 1.35Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C26 | O25 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| N1 | C4 | sing | 1.35Å | 1.75Å | |
| N1 | C6 | sing | 1.40Å | 1.45Å | |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| O25 | C8 | sing | 1.36Å | 1.40Å | |
| C4 | O5 | doub | 1.21Å | 1.18Å | |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | O21 | sing | 1.36Å | 1.42Å | |
| C10 | O23 | sing | 1.36Å | 1.42Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| O23 | C24 | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| O18 | H8 | sing | 0.97Å | 0.95Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | C15 | 120.3° | 120.1° |
| O18 | C16 | C17 | 120.1° | 120.0° |
| C16 | O18 | H8 | 109.5° | 114.0° |
| C20 | O19 | C15 | 115.0° | 117.1° |
| O19 | C20 | H9 | 109.5° | 109.5° |
| O19 | C20 | H10 | 109.5° | 109.5° |
| O19 | C20 | H11 | 109.4° | 109.4° |
| O19 | C15 | C16 | 118.5° | 120.1° |
| O19 | C15 | C14 | 120.7° | 120.1° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C16 | C15 | C14 | 120.8° | 119.9° |
| C16 | C17 | C12 | 120.5° | 119.9° |
| C16 | C17 | H7 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H6 | 120.2° | 120.0° |
| C17 | C12 | C13 | 119.8° | 120.2° |
| C17 | C12 | C2 | 118.5° | 119.9° |
| C12 | C17 | H7 | 119.7° | 120.1° |
| C14 | C13 | C12 | 119.7° | 120.2° |
| C14 | C13 | H5 | 120.1° | 119.9° |
| C13 | C14 | H6 | 120.2° | 120.0° |
| C13 | C12 | C2 | 121.7° | 119.9° |
| C12 | C13 | H5 | 120.2° | 119.9° |
| C12 | C2 | C3 | 114.7° | 114.1° |
| C12 | C2 | N1 | 117.3° | 114.1° |
| C12 | C2 | H1 | 107.9° | 113.3° |
| C29 | C3 | C2 | 113.3° | 113.2° |
| C29 | C3 | C4 | 109.6° | 113.3° |
| C29 | C3 | H2 | 110.0° | 112.7° |
| C3 | C29 | H21 | 109.5° | 109.5° |
| C3 | C29 | H22 | 109.5° | 109.4° |
| C3 | C29 | H23 | 109.5° | 109.5° |
| C3 | C2 | N1 | 96.9° | 83.9° |
| C2 | C3 | C4 | 98.0° | 89.0° |
| C3 | C2 | H1 | 110.9° | 114.2° |
| C2 | C3 | H2 | 113.9° | 113.3° |
| C2 | N1 | C4 | 83.0° | 98.3° |
| C2 | N1 | C6 | 142.9° | 130.9° |
| N1 | C2 | H1 | 108.7° | 114.2° |
| C26 | O25 | C8 | 114.2° | 117.0° |
| O25 | C26 | H18 | 109.5° | 109.5° |
| O25 | C26 | H19 | 109.5° | 109.5° |
| O25 | C26 | H20 | 109.5° | 109.5° |
| C3 | C4 | N1 | 81.9° | 88.9° |
| C3 | C4 | O5 | 141.2° | 135.6° |
| C4 | C3 | H2 | 111.4° | 113.3° |
| C4 | N1 | C6 | 133.7° | 130.9° |
| N1 | C4 | O5 | 136.9° | 135.6° |
| N1 | C6 | C7 | 120.6° | 119.9° |
| N1 | C6 | C11 | 118.2° | 120.0° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C7 | C6 | C11 | 121.2° | 120.1° |
| C6 | C7 | H3 | 120.6° | 120.0° |
| C7 | C8 | O25 | 116.1° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.0° |
| C8 | C7 | H3 | 120.6° | 120.0° |
| O25 | C8 | C9 | 122.4° | 120.0° |
| C6 | C11 | C10 | 120.8° | 120.0° |
| C6 | C11 | H4 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C8 | C9 | O21 | 118.9° | 120.0° |
| C11 | C10 | C9 | 118.6° | 120.0° |
| C11 | C10 | O23 | 116.8° | 120.0° |
| C10 | C11 | H4 | 119.6° | 120.0° |
| C10 | C9 | O21 | 122.1° | 120.0° |
| C9 | C10 | O23 | 124.6° | 120.0° |
| C9 | O21 | C22 | 115.4° | 117.0° |
| C10 | O23 | C24 | 117.4° | 117.1° |
| O21 | C22 | H12 | 109.5° | 109.5° |
| O21 | C22 | H13 | 109.5° | 109.5° |
| O21 | C22 | H14 | 109.4° | 109.5° |
| O23 | C24 | H15 | 109.5° | 109.4° |
| O23 | C24 | H16 | 109.4° | 109.4° |
| O23 | C24 | H17 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.4° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H18 | C26 | H19 | 109.4° | 109.5° |
| H18 | C26 | H20 | 109.5° | 109.4° |
| H19 | C26 | H20 | 109.5° | 109.4° |
| H21 | C29 | H22 | 109.4° | 109.5° |
| H21 | C29 | H23 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | C15 | O19 | 0.2° | 0.1° |
| O18 | C16 | C15 | C17 | 179.2° | 179.8° |
| O18 | C16 | C15 | C14 | 179.7° | 179.9° |
| O18 | C16 | C17 | C12 | 179.8° | 179.7° |
| O18 | C16 | C17 | H7 | 0.2° | 0.2° |
| C20 | O19 | C15 | C16 | 160.4° | 180.0° |
| C20 | O19 | C15 | C14 | 19.6° | 0.0° |
| O19 | C20 | H9 | H10 | 120.0° | 120.1° |
| O19 | C20 | H9 | H11 | 120.0° | 120.0° |
| O19 | C20 | H10 | H11 | 120.0° | 120.0° |
| O19 | C15 | C16 | C14 | 179.9° | 180.0° |
| O19 | C15 | C16 | C17 | 179.4° | 179.8° |
| O19 | C15 | C14 | C13 | 180.0° | 180.0° |
| O19 | C15 | C14 | H6 | 0.0° | 0.0° |
| C15 | O19 | C20 | H9 | 180.0° | 180.0° |
| C15 | O19 | C20 | H10 | 60.0° | 60.0° |
| C15 | O19 | C20 | H11 | 60.0° | 60.0° |
| C15 | C16 | C17 | C12 | 0.6° | 0.5° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C17 | H7 | 179.4° | 180.0° |
| C15 | C16 | O18 | H8 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.2° |
| C16 | C17 | C12 | H7 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C16 | C17 | C12 | C2 | 179.8° | 179.7° |
| C17 | C16 | O18 | H8 | 0.8° | 89.8° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H5 | 179.5° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.3° |
| C17 | C12 | C13 | C2 | 179.6° | 179.7° |
| C17 | C12 | C2 | C3 | 79.2° | 99.7° |
| C17 | C12 | C2 | N1 | 168.1° | 166.1° |
| C17 | C12 | C2 | H1 | 44.9° | 33.2° |
| C17 | C12 | C13 | H5 | 179.6° | 179.8° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C2 | 179.2° | 180.0° |
| C13 | C12 | C2 | C3 | 100.4° | 80.0° |
| C13 | C12 | C2 | N1 | 12.3° | 14.1° |
| C13 | C12 | C2 | H1 | 135.4° | 147.1° |
| C12 | C13 | C14 | H6 | 179.5° | 180.0° |
| C13 | C12 | C17 | H7 | 179.8° | 179.9° |
| C12 | C2 | C3 | C29 | 116.7° | 131.3° |
| C12 | C2 | C3 | N1 | 124.4° | 113.7° |
| C12 | C2 | C3 | H1 | 122.5° | 132.5° |
| C12 | C2 | N1 | H1 | 122.7° | 132.6° |
| C12 | C2 | C3 | C4 | 127.8° | 113.7° |
| C12 | C2 | N1 | C4 | 125.4° | 113.7° |
| C12 | C2 | N1 | C6 | 62.0° | 66.0° |
| C12 | C2 | C3 | H2 | 10.1° | 1.3° |
| C2 | C12 | C13 | H5 | 0.7° | 0.1° |
| C2 | C12 | C17 | H7 | 0.2° | 0.2° |
| C29 | C3 | C2 | C4 | 115.5° | 115.0° |
| C29 | C3 | C2 | H2 | 126.7° | 130.0° |
| C29 | C3 | C2 | N1 | 118.9° | 115.0° |
| C29 | C3 | C4 | H2 | 122.0° | 130.0° |
| C29 | C3 | C4 | N1 | 121.3° | 115.0° |
| C29 | C3 | C4 | O5 | 58.7° | 65.2° |
| C29 | C3 | C2 | H1 | 5.8° | 1.2° |
| C3 | C29 | H21 | H22 | 120.0° | 120.0° |
| C3 | C29 | H21 | H23 | 120.0° | 120.0° |
| C3 | C29 | H22 | H23 | 120.0° | 120.0° |
| C3 | C2 | N1 | H1 | 114.8° | 113.8° |
| C2 | C3 | C4 | H2 | 119.7° | 115.1° |
| C3 | C2 | N1 | C4 | 3.0° | 0.0° |
| C3 | C2 | N1 | C6 | 175.5° | 179.7° |
| C2 | C3 | C4 | O5 | 177.0° | 179.8° |
| C2 | C3 | C29 | H21 | 180.0° | 60.1° |
| C2 | C3 | C29 | H22 | 60.0° | 180.0° |
| C2 | C3 | C29 | H23 | 60.0° | 59.9° |
| C2 | N1 | C4 | C6 | 173.8° | 179.7° |
| C2 | N1 | C6 | C7 | 0.5° | 0.6° |
| C2 | N1 | C4 | O5 | 177.3° | 179.8° |
| C2 | N1 | C6 | C11 | 177.0° | 179.7° |
| N1 | C2 | C3 | H2 | 114.3° | 115.0° |
| C26 | O25 | C8 | C7 | 14.3° | 0.0° |
| C26 | O25 | C8 | C9 | 166.7° | 180.0° |
| O25 | C26 | H18 | H19 | 120.0° | 120.1° |
| O25 | C26 | H18 | H20 | 120.0° | 120.0° |
| O25 | C26 | H19 | H20 | 120.0° | 120.0° |
| C3 | C4 | N1 | O5 | 180.0° | 179.8° |
| C3 | C4 | N1 | C6 | 176.5° | 179.7° |
| C4 | C3 | C2 | H1 | 109.6° | 113.8° |
| C4 | C3 | C29 | H21 | 71.6° | 159.5° |
| C4 | C3 | C29 | H22 | 48.4° | 80.6° |
| C4 | C3 | C29 | H23 | 168.4° | 39.5° |
| C4 | N1 | C6 | C7 | 170.3° | 179.8° |
| C4 | N1 | C6 | C11 | 7.2° | 0.1° |
| C4 | N1 | C2 | H1 | 111.9° | 113.7° |
| N1 | C4 | C3 | H2 | 116.7° | 115.0° |
| N1 | C6 | C7 | C11 | 177.4° | 179.7° |
| N1 | C6 | C7 | C8 | 178.6° | 180.0° |
| C6 | N1 | C4 | O5 | 3.5° | 0.1° |
| N1 | C6 | C11 | C10 | 178.9° | 179.7° |
| C6 | N1 | C2 | H1 | 60.7° | 66.5° |
| N1 | C6 | C7 | H3 | 1.5° | 0.1° |
| N1 | C6 | C11 | H4 | 1.1° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | O25 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 1.5° | 0.6° |
| C7 | C6 | C11 | H4 | 178.5° | 179.8° |
| C7 | C8 | O25 | C9 | 179.1° | 180.0° |
| C8 | C7 | C6 | C11 | 1.2° | 0.3° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | O21 | 179.6° | 179.9° |
| O25 | C8 | C9 | C10 | 179.6° | 180.0° |
| O25 | C8 | C9 | O21 | 0.6° | 0.0° |
| O25 | C8 | C7 | H3 | 1.0° | 0.1° |
| C8 | O25 | C26 | H18 | 180.0° | 60.0° |
| C8 | O25 | C26 | H19 | 60.0° | 60.0° |
| C8 | O25 | C26 | H20 | 60.0° | 180.0° |
| O5 | C4 | C3 | H2 | 63.3° | 64.8° |
| C6 | C11 | C10 | H4 | 180.0° | 179.6° |
| C6 | C11 | C10 | C9 | 0.7° | 0.6° |
| C6 | C11 | C10 | O23 | 179.6° | 179.7° |
| C11 | C6 | C7 | H3 | 178.9° | 179.6° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C8 | C9 | C10 | O21 | 179.8° | 180.0° |
| C8 | C9 | C10 | O23 | 179.4° | 180.0° |
| C8 | C9 | O21 | C22 | 134.5° | 90.0° |
| C9 | C8 | C7 | H3 | 179.9° | 179.9° |
| C11 | C10 | C9 | O23 | 179.7° | 179.7° |
| C11 | C10 | C9 | O21 | 179.9° | 179.8° |
| C11 | C10 | O23 | C24 | 5.1° | 0.3° |
| C10 | C9 | O21 | C22 | 45.3° | 90.0° |
| C9 | C10 | O23 | C24 | 174.6° | 180.0° |
| C9 | C10 | C11 | H4 | 179.3° | 179.8° |
| O21 | C9 | C10 | O23 | 0.4° | 0.1° |
| C9 | O21 | C22 | H12 | 180.0° | 180.0° |
| C9 | O21 | C22 | H13 | 60.0° | 60.0° |
| C9 | O21 | C22 | H14 | 60.0° | 59.9° |
| O23 | C10 | C11 | H4 | 0.4° | 0.1° |
| C10 | O23 | C24 | H15 | 180.0° | 60.0° |
| C10 | O23 | C24 | H16 | 60.0° | 60.0° |
| C10 | O23 | C24 | H17 | 60.0° | 179.9° |
| O21 | C22 | H12 | H13 | 120.0° | 120.0° |
| O21 | C22 | H12 | H14 | 120.0° | 120.0° |
| O21 | C22 | H13 | H14 | 120.0° | 120.0° |
| O23 | C24 | H15 | H16 | 120.0° | 120.0° |
| O23 | C24 | H15 | H17 | 120.0° | 120.0° |
| O23 | C24 | H16 | H17 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 132.6° | 131.2° |
| H2 | C3 | C29 | H21 | 51.2° | 70.3° |
| H2 | C3 | C29 | H22 | 171.2° | 49.7° |
| H2 | C3 | C29 | H23 | 68.8° | 169.8° |
| H5 | C13 | C14 | H6 | 0.5° | 0.1° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H15 | C24 | H16 | H17 | 120.0° | 120.1° |
| H18 | C26 | H19 | H20 | 120.0° | 119.9° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
