099
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C20 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | O23 | sing | 1.36Å | 1.38Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.48Å | |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C17 | N22 | sing | 1.35Å | 1.37Å | |
| C17 | O27 | doub | 1.21Å | 1.22Å | |
| C20 | C11 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.48Å | |
| C9 | C18 | sing | 1.54Å | 1.53Å | |
| C11 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | N21 | sing | 1.35Å | 1.37Å | |
| C16 | O26 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C18 | O24 | sing | 1.43Å | 1.43Å | |
| C19 | N22 | sing | 1.47Å | 1.44Å | |
| N21 | O25 | sing | 1.42Å | 1.40Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C14 | 118.5° | 120.2° |
| C4 | C1 | C2 | 120.9° | 119.9° |
| C1 | C4 | H4 | 120.7° | 119.9° |
| C4 | C1 | H1 | 119.5° | 120.0° |
| C4 | C14 | C15 | 120.1° | 119.8° |
| C4 | C14 | C9 | 127.4° | 130.4° |
| C14 | C4 | H4 | 120.7° | 119.9° |
| C15 | C5 | C2 | 117.8° | 120.2° |
| C5 | C15 | C14 | 122.2° | 119.9° |
| C5 | C15 | C19 | 127.0° | 130.4° |
| C15 | C5 | H5 | 121.1° | 119.9° |
| C5 | C2 | C1 | 120.4° | 120.0° |
| C2 | C5 | H5 | 121.1° | 119.9° |
| C5 | C2 | H2 | 119.8° | 120.0° |
| C3 | C6 | C12 | 121.1° | 120.2° |
| C6 | C3 | C7 | 119.8° | 120.0° |
| C3 | C6 | H6 | 119.4° | 120.0° |
| C6 | C3 | H3 | 120.1° | 120.0° |
| C6 | C12 | C8 | 119.2° | 120.0° |
| C6 | C12 | C10 | 120.0° | 120.0° |
| C12 | C6 | H6 | 119.5° | 119.9° |
| C13 | C7 | C3 | 118.4° | 119.9° |
| C7 | C13 | C8 | 122.3° | 119.9° |
| C7 | C13 | O23 | 119.7° | 120.0° |
| C13 | C7 | H7 | 120.8° | 120.0° |
| C3 | C7 | H7 | 120.8° | 120.1° |
| C7 | C3 | H3 | 120.1° | 120.0° |
| C13 | C8 | C12 | 119.2° | 119.9° |
| C8 | C13 | O23 | 117.9° | 120.0° |
| C13 | C8 | H8 | 120.4° | 120.1° |
| C8 | C12 | C10 | 120.7° | 120.0° |
| C12 | C8 | H8 | 120.4° | 120.0° |
| C20 | C10 | C12 | 115.1° | 109.5° |
| C10 | C20 | C17 | 107.8° | 109.5° |
| C10 | C20 | C11 | 110.8° | 109.5° |
| C20 | C10 | H10 | 107.7° | 109.5° |
| C20 | C10 | H10A | 106.4° | 109.5° |
| C10 | C20 | H20 | 109.0° | 109.5° |
| C12 | C10 | H10 | 107.6° | 109.4° |
| C12 | C10 | H10A | 106.4° | 109.4° |
| C13 | O23 | HO23 | 109.5° | 114.0° |
| C14 | C15 | C19 | 110.7° | 109.7° |
| C15 | C14 | C9 | 112.5° | 109.8° |
| C15 | C19 | C18 | 104.2° | 105.2° |
| C15 | C19 | N22 | 116.4° | 110.3° |
| C15 | C19 | H19 | 110.3° | 110.3° |
| C20 | C17 | N22 | 114.4° | 120.0° |
| C20 | C17 | O27 | 122.3° | 120.0° |
| C17 | C20 | C11 | 107.0° | 109.5° |
| C17 | C20 | H20 | 112.5° | 109.4° |
| N22 | C17 | O27 | 123.3° | 120.0° |
| C17 | N22 | C19 | 115.3° | 120.0° |
| C17 | N22 | HN22 | 122.3° | 120.0° |
| C20 | C11 | C16 | 108.9° | 109.5° |
| C11 | C20 | H20 | 109.7° | 109.4° |
| C20 | C11 | H11 | 109.6° | 109.5° |
| C20 | C11 | H11A | 109.8° | 109.4° |
| C2 | C1 | H1 | 119.6° | 120.1° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C14 | C9 | C18 | 102.9° | 105.2° |
| C14 | C9 | H9 | 111.7° | 110.3° |
| C14 | C9 | H9A | 113.2° | 110.3° |
| C9 | C18 | C19 | 107.4° | 102.4° |
| C9 | C18 | O24 | 111.3° | 110.9° |
| C18 | C9 | H9 | 111.8° | 110.3° |
| C18 | C9 | H9A | 113.1° | 110.3° |
| C9 | C18 | H18 | 109.3° | 110.9° |
| C11 | C16 | N21 | 112.2° | 120.0° |
| C11 | C16 | O26 | 123.8° | 120.0° |
| C16 | C11 | H11 | 109.6° | 109.5° |
| C16 | C11 | H11A | 109.8° | 109.5° |
| N21 | C16 | O26 | 123.9° | 120.0° |
| C16 | N21 | O25 | 114.7° | 120.0° |
| C16 | N21 | HN21 | 122.7° | 120.0° |
| C19 | C18 | O24 | 108.3° | 110.8° |
| C18 | C19 | N22 | 114.2° | 110.3° |
| C19 | C18 | H18 | 112.2° | 110.8° |
| C18 | C19 | H19 | 112.6° | 110.3° |
| O24 | C18 | H18 | 108.4° | 110.9° |
| C18 | O24 | HO24 | 109.5° | 114.0° |
| N22 | C19 | H19 | 99.4° | 110.3° |
| C19 | N22 | HN22 | 122.3° | 120.0° |
| O25 | N21 | HN21 | 122.7° | 120.0° |
| N21 | O25 | HO25 | 109.5° | 114.0° |
| H10 | C10 | H10A | 113.9° | 109.5° |
| H9 | C9 | H9A | 104.4° | 110.3° |
| H11 | C11 | H11A | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | C14 | H4 | 180.0° | 179.7° |
| C4 | C1 | C2 | C5 | 0.4° | 0.0° |
| C1 | C4 | C14 | C15 | 0.8° | 0.0° |
| C4 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C4 | C14 | C9 | 179.8° | 180.0° |
| C4 | C1 | C2 | H2 | 179.6° | 180.0° |
| C4 | C14 | C15 | C5 | 0.9° | 0.0° |
| C4 | C14 | C15 | C9 | 179.2° | 179.9° |
| C4 | C14 | C15 | C19 | 179.7° | 180.0° |
| C14 | C4 | C1 | C2 | 0.5° | 0.0° |
| C4 | C14 | C9 | C18 | 170.7° | 162.8° |
| C14 | C4 | C1 | H1 | 179.5° | 180.0° |
| C4 | C14 | C9 | H9 | 69.3° | 43.9° |
| C4 | C14 | C9 | H9A | 48.3° | 78.2° |
| C15 | C5 | C2 | H5 | 180.0° | 180.0° |
| C5 | C15 | C14 | C19 | 178.8° | 180.0° |
| C15 | C5 | C2 | C1 | 0.4° | 0.0° |
| C5 | C15 | C14 | C9 | 180.0° | 180.0° |
| C5 | C15 | C19 | C18 | 171.0° | 162.8° |
| C5 | C15 | C19 | N22 | 44.3° | 78.3° |
| C15 | C5 | C2 | H2 | 179.5° | 180.0° |
| C5 | C15 | C19 | H19 | 67.8° | 43.9° |
| C2 | C5 | C15 | C14 | 0.7° | 0.0° |
| C2 | C5 | C15 | C19 | 179.3° | 180.0° |
| C5 | C2 | C1 | H2 | 180.0° | 180.0° |
| C5 | C2 | C1 | H1 | 179.6° | 179.9° |
| C3 | C6 | C12 | H6 | 180.0° | 179.7° |
| C6 | C3 | C7 | C13 | 0.4° | 0.0° |
| C6 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C6 | C12 | C8 | 0.5° | 0.0° |
| C3 | C6 | C12 | C10 | 178.5° | 180.0° |
| C6 | C3 | C7 | H7 | 179.6° | 180.0° |
| C12 | C6 | C3 | C7 | 0.3° | 0.0° |
| C6 | C12 | C8 | C13 | 0.0° | 0.0° |
| C6 | C12 | C8 | C10 | 179.0° | 180.0° |
| C6 | C12 | C10 | C20 | 124.8° | 95.9° |
| C6 | C12 | C8 | H8 | 180.0° | 180.0° |
| C6 | C12 | C10 | H10 | 115.2° | 24.1° |
| C6 | C12 | C10 | H10A | 7.3° | 144.1° |
| C12 | C6 | C3 | H3 | 179.7° | 180.0° |
| C13 | C7 | C3 | H7 | 180.0° | 180.0° |
| C7 | C13 | C8 | O23 | 178.8° | 180.0° |
| C7 | C13 | C8 | C12 | 0.8° | 0.0° |
| C7 | C13 | C8 | H8 | 179.2° | 180.0° |
| C13 | C7 | C3 | H3 | 179.6° | 179.9° |
| C7 | C13 | O23 | HO23 | 83.9° | 90.0° |
| C3 | C7 | C13 | C8 | 1.0° | 0.0° |
| C3 | C7 | C13 | O23 | 179.7° | 180.0° |
| C7 | C3 | C6 | H6 | 179.7° | 179.8° |
| C13 | C8 | C12 | H8 | 180.0° | 180.0° |
| C13 | C8 | C12 | C10 | 179.0° | 180.0° |
| C8 | C13 | C7 | H7 | 179.0° | 180.0° |
| C8 | C13 | O23 | HO23 | 94.9° | 90.0° |
| C8 | C12 | C10 | C20 | 56.2° | 84.1° |
| C12 | C8 | C13 | O23 | 179.6° | 180.0° |
| C8 | C12 | C6 | H6 | 179.5° | 179.8° |
| C8 | C12 | C10 | H10 | 63.8° | 155.9° |
| C8 | C12 | C10 | H10A | 173.7° | 35.9° |
| C20 | C10 | C12 | H10 | 120.0° | 120.0° |
| C20 | C10 | C12 | H10A | 117.5° | 120.0° |
| C10 | C20 | C17 | C11 | 119.2° | 120.0° |
| C10 | C20 | C17 | H20 | 120.2° | 120.0° |
| C10 | C20 | C17 | N22 | 130.1° | 180.0° |
| C10 | C20 | C17 | O27 | 50.0° | 0.0° |
| C10 | C20 | C11 | H20 | 120.3° | 120.0° |
| C10 | C20 | C11 | C16 | 64.4° | 63.0° |
| C20 | C10 | H10 | H10A | 117.7° | 120.1° |
| C10 | C20 | C11 | H11 | 175.6° | 57.0° |
| C10 | C20 | C11 | H11A | 55.8° | 177.0° |
| C12 | C10 | C20 | C17 | 68.2° | 174.4° |
| C12 | C10 | C20 | C11 | 175.0° | 65.6° |
| C10 | C12 | C6 | H6 | 1.5° | 0.3° |
| C10 | C12 | C8 | H8 | 1.0° | 0.0° |
| C12 | C10 | H10 | H10A | 117.7° | 119.9° |
| C12 | C10 | C20 | H20 | 54.2° | 54.4° |
| O23 | C13 | C7 | H7 | 0.3° | 0.0° |
| O23 | C13 | C8 | H8 | 0.4° | 0.0° |
| C15 | C14 | C9 | C18 | 8.4° | 17.2° |
| C14 | C15 | C19 | C18 | 10.2° | 17.2° |
| C14 | C15 | C19 | N22 | 136.9° | 101.8° |
| C15 | C14 | C4 | H4 | 179.2° | 179.8° |
| C14 | C15 | C5 | H5 | 179.3° | 179.9° |
| C15 | C14 | C9 | H9 | 111.6° | 136.2° |
| C15 | C14 | C9 | H9A | 130.8° | 101.7° |
| C14 | C15 | C19 | H19 | 110.9° | 136.1° |
| C15 | C19 | N22 | C17 | 148.4° | 86.5° |
| C19 | C15 | C14 | C9 | 1.1° | 0.0° |
| C15 | C19 | C18 | C9 | 15.1° | 26.3° |
| C15 | C19 | C18 | N22 | 128.0° | 118.9° |
| C15 | C19 | C18 | H19 | 119.6° | 118.9° |
| C15 | C19 | C18 | O24 | 105.2° | 144.6° |
| C15 | C19 | N22 | H19 | 118.3° | 122.1° |
| C19 | C15 | C5 | H5 | 0.7° | 0.0° |
| C15 | C19 | C18 | H18 | 135.2° | 91.9° |
| C15 | C19 | N22 | HN22 | 31.7° | 93.5° |
| C20 | C17 | N22 | O27 | 179.9° | 180.0° |
| C17 | C20 | C11 | H20 | 122.4° | 120.0° |
| C17 | C20 | C11 | C16 | 178.3° | 57.0° |
| C20 | C17 | N22 | C19 | 175.9° | 180.0° |
| C17 | C20 | C10 | H10 | 171.8° | 65.7° |
| C17 | C20 | C10 | H10A | 49.3° | 54.3° |
| C17 | C20 | C11 | H11 | 58.3° | 177.0° |
| C17 | C20 | C11 | H11A | 61.5° | 63.0° |
| C20 | C17 | N22 | HN22 | 4.2° | 0.0° |
| N22 | C17 | C20 | C11 | 110.6° | 60.0° |
| C17 | N22 | C19 | C18 | 90.1° | 157.8° |
| C17 | N22 | C19 | HN22 | 180.0° | 180.0° |
| N22 | C17 | C20 | H20 | 10.0° | 60.0° |
| C17 | N22 | C19 | H19 | 30.0° | 35.7° |
| O27 | C17 | C20 | C11 | 69.2° | 120.0° |
| O27 | C17 | N22 | C19 | 4.0° | 0.0° |
| O27 | C17 | C20 | H20 | 170.2° | 120.0° |
| O27 | C17 | N22 | HN22 | 176.0° | 180.0° |
| C20 | C11 | C16 | H11 | 120.0° | 120.0° |
| C20 | C11 | C16 | H11A | 120.2° | 120.0° |
| C20 | C11 | C16 | N21 | 112.2° | 174.2° |
| C20 | C11 | C16 | O26 | 67.6° | 5.8° |
| C11 | C20 | C10 | H10 | 55.0° | 54.4° |
| C11 | C20 | C10 | H10A | 67.5° | 174.4° |
| C20 | C11 | H11 | H11A | 120.2° | 120.0° |
| C2 | C1 | C4 | H4 | 179.5° | 179.7° |
| C1 | C2 | C5 | H5 | 179.5° | 180.0° |
| C14 | C9 | C18 | H9 | 120.0° | 118.9° |
| C14 | C9 | C18 | H9A | 122.4° | 118.9° |
| C14 | C9 | C18 | C19 | 14.3° | 26.4° |
| C14 | C9 | C18 | O24 | 104.0° | 144.6° |
| C9 | C14 | C4 | H4 | 0.2° | 0.3° |
| C14 | C9 | H9 | H9A | 122.7° | 122.1° |
| C14 | C9 | C18 | H18 | 136.3° | 91.8° |
| C9 | C18 | C19 | O24 | 120.3° | 118.3° |
| C9 | C18 | C19 | H18 | 120.1° | 118.2° |
| C9 | C18 | O24 | H18 | 120.2° | 123.6° |
| C9 | C18 | C19 | N22 | 143.1° | 92.6° |
| C18 | C9 | H9 | H9A | 122.7° | 122.2° |
| C9 | C18 | C19 | H19 | 104.5° | 145.3° |
| C9 | C18 | O24 | HO24 | 126.8° | 61.4° |
| C11 | C16 | N21 | O26 | 179.9° | 180.0° |
| C11 | C16 | N21 | O25 | 167.6° | 180.0° |
| C16 | C11 | C20 | H20 | 55.9° | 177.0° |
| C16 | C11 | H11 | H11A | 120.2° | 120.0° |
| C11 | C16 | N21 | HN21 | 12.3° | 0.0° |
| C16 | N21 | O25 | HN21 | 180.0° | 180.0° |
| N21 | C16 | C11 | H11 | 127.8° | 54.1° |
| N21 | C16 | C11 | H11A | 8.0° | 65.9° |
| C16 | N21 | O25 | HO25 | 148.6° | 180.0° |
| O26 | C16 | N21 | O25 | 12.2° | 0.0° |
| O26 | C16 | C11 | H11 | 52.4° | 125.8° |
| O26 | C16 | C11 | H11A | 172.2° | 114.2° |
| O26 | C16 | N21 | HN21 | 167.8° | 180.0° |
| C19 | C18 | O24 | H18 | 122.0° | 123.5° |
| C18 | C19 | N22 | H19 | 120.1° | 122.1° |
| C19 | C18 | C9 | H9 | 105.7° | 145.3° |
| C19 | C18 | C9 | H9A | 136.7° | 92.6° |
| C18 | C19 | N22 | HN22 | 89.8° | 22.2° |
| C19 | C18 | O24 | HO24 | 115.3° | 174.4° |
| O24 | C18 | C19 | N22 | 22.8° | 25.7° |
| O24 | C18 | C9 | H9 | 135.9° | 96.5° |
| O24 | C18 | C9 | H9A | 18.4° | 25.7° |
| O24 | C18 | C19 | H19 | 135.2° | 96.5° |
| N22 | C19 | C18 | H18 | 96.8° | 149.2° |
| H4 | C4 | C1 | H1 | 0.5° | 0.3° |
| H5 | C5 | C2 | H2 | 0.5° | 0.0° |
| H6 | C6 | C3 | H3 | 0.3° | 0.3° |
| H7 | C7 | C3 | H3 | 0.4° | 0.0° |
| H10 | C10 | C20 | H20 | 65.8° | 174.3° |
| H10A | C10 | C20 | H20 | 171.7° | 65.6° |
| H20 | C20 | C11 | H11 | 64.1° | 63.0° |
| H20 | C20 | C11 | H11A | 176.1° | 57.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H9 | C9 | C18 | H18 | 16.3° | 27.1° |
| H9A | C9 | C18 | H18 | 101.3° | 149.3° |
| H18 | C18 | C19 | H19 | 15.6° | 27.0° |
| H18 | C18 | O24 | HO24 | 6.6° | 62.1° |
| H19 | C19 | N22 | HN22 | 150.0° | 144.3° |
| HN21 | N21 | O25 | HO25 | 31.4° | 0.1° |
