RJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.21Å | 1.37Å | |
| C1 | O3 | sing | 1.34Å | 1.22Å | |
| C1 | C19 | sing | 1.51Å | 1.47Å | |
| C4 | O5 | doub | 1.21Å | 1.25Å | |
| C4 | N6 | sing | 1.35Å | 1.37Å | |
| C4 | C20 | sing | 1.51Å | 1.52Å | |
| N6 | C7 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.49Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O3 | 116.5° | 120.1° |
| O2 | C1 | C19 | 112.2° | 120.0° |
| O3 | C1 | C19 | 131.3° | 120.0° |
| C1 | O3 | H1 | 109.5° | 117.0° |
| C1 | C19 | C20 | 128.2° | 117.5° |
| C1 | C19 | C21 | 119.0° | 117.5° |
| C1 | C19 | H12 | 113.5° | 115.6° |
| O5 | C4 | N6 | 123.0° | 120.0° |
| O5 | C4 | C20 | 119.7° | 120.0° |
| N6 | C4 | C20 | 117.3° | 120.0° |
| C4 | N6 | C7 | 126.4° | 120.0° |
| C4 | N6 | H2 | 116.8° | 120.0° |
| C4 | C20 | C19 | 130.5° | 117.5° |
| C4 | C20 | C21 | 118.8° | 117.5° |
| C4 | C20 | H13 | 112.3° | 115.5° |
| N6 | C7 | C8 | 121.5° | 120.1° |
| N6 | C7 | C12 | 119.8° | 120.1° |
| C7 | N6 | H2 | 116.8° | 120.0° |
| C8 | C7 | C12 | 118.7° | 119.7° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C7 | C8 | H3 | 119.6° | 119.9° |
| C7 | C12 | C11 | 118.7° | 119.7° |
| C7 | C12 | C13 | 121.2° | 120.2° |
| C8 | C9 | C10 | 121.0° | 120.3° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H4 | 119.5° | 119.9° |
| C9 | C10 | C11 | 118.7° | 120.3° |
| C10 | C9 | H4 | 119.5° | 119.8° |
| C9 | C10 | H5 | 120.7° | 119.9° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C11 | C10 | H5 | 120.7° | 119.9° |
| C10 | C11 | H6 | 119.0° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | H6 | 118.9° | 120.0° |
| C12 | C13 | C14 | 122.0° | 120.2° |
| C12 | C13 | C18 | 120.7° | 120.1° |
| C14 | C13 | C18 | 117.3° | 119.7° |
| C13 | C14 | C15 | 122.0° | 119.9° |
| C13 | C14 | H7 | 119.0° | 120.0° |
| C13 | C18 | C17 | 119.4° | 119.9° |
| C13 | C18 | H11 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C15 | C14 | H7 | 119.0° | 120.1° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| C15 | C16 | C17 | 117.3° | 120.2° |
| C16 | C15 | H8 | 119.5° | 119.9° |
| C15 | C16 | H9 | 121.3° | 119.9° |
| C16 | C17 | C18 | 123.0° | 120.1° |
| C17 | C16 | H9 | 121.3° | 119.8° |
| C16 | C17 | H10 | 118.5° | 120.0° |
| C18 | C17 | H10 | 118.5° | 119.9° |
| C17 | C18 | H11 | 120.3° | 120.1° |
| C20 | C19 | C21 | 59.8° | 60.0° |
| C19 | C20 | C21 | 59.8° | 60.0° |
| C20 | C19 | H12 | 112.6° | 117.5° |
| C19 | C20 | H13 | 112.2° | 117.5° |
| C19 | C21 | C20 | 60.4° | 60.0° |
| C19 | C21 | C22 | 115.6° | 117.5° |
| C19 | C21 | C23 | 120.5° | 117.4° |
| C21 | C19 | H12 | 112.7° | 117.6° |
| C20 | C21 | C22 | 117.9° | 117.5° |
| C20 | C21 | C23 | 117.4° | 117.5° |
| C21 | C20 | H13 | 112.3° | 117.5° |
| C22 | C21 | C23 | 114.6° | 115.6° |
| C21 | C22 | H14 | 109.5° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C21 | C22 | H16 | 109.5° | 109.4° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.4° |
| C21 | C23 | H19 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.4° | 109.5° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H19 | 109.4° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O3 | C19 | 179.4° | 179.8° |
| O2 | C1 | C19 | C20 | 162.5° | 119.8° |
| O2 | C1 | C19 | C21 | 89.8° | 51.2° |
| O2 | C1 | O3 | H1 | 0.0° | 0.1° |
| O2 | C1 | C19 | H12 | 46.4° | 94.5° |
| O3 | C1 | C19 | C20 | 18.1° | 60.0° |
| O3 | C1 | C19 | C21 | 90.8° | 128.5° |
| O3 | C1 | C19 | H12 | 133.0° | 85.8° |
| C1 | C19 | C20 | C4 | 1.1° | 0.1° |
| C1 | C19 | C20 | C21 | 104.8° | 107.4° |
| C1 | C19 | C20 | H12 | 151.3° | 145.0° |
| C1 | C19 | C21 | H12 | 136.5° | 145.0° |
| C1 | C19 | C21 | C22 | 10.8° | 0.0° |
| C1 | C19 | C21 | C23 | 134.0° | 145.0° |
| C19 | C1 | O3 | H1 | 179.4° | 179.7° |
| C1 | C19 | C20 | H13 | 151.5° | 145.0° |
| O5 | C4 | N6 | C20 | 179.5° | 180.0° |
| O5 | C4 | N6 | C7 | 2.2° | 4.6° |
| O5 | C4 | C20 | C19 | 171.4° | 68.7° |
| O5 | C4 | C20 | C21 | 97.9° | 0.0° |
| O5 | C4 | N6 | H2 | 177.8° | 175.5° |
| O5 | C4 | C20 | H13 | 36.1° | 145.7° |
| C4 | N6 | C7 | H2 | 180.0° | 179.9° |
| C4 | N6 | C7 | C8 | 50.5° | 30.5° |
| C4 | N6 | C7 | C12 | 129.7° | 149.2° |
| N6 | C4 | C20 | C19 | 9.2° | 111.3° |
| N6 | C4 | C20 | C21 | 82.6° | 180.0° |
| N6 | C4 | C20 | H13 | 143.4° | 34.3° |
| C20 | C4 | N6 | C7 | 178.4° | 175.5° |
| C4 | C20 | C19 | C21 | 103.6° | 107.5° |
| C4 | C20 | C19 | H13 | 152.6° | 144.9° |
| C4 | C20 | C21 | H13 | 134.0° | 145.0° |
| C4 | C20 | C21 | C22 | 17.3° | 0.0° |
| C4 | C20 | C21 | C23 | 126.2° | 145.0° |
| C20 | C4 | N6 | H2 | 1.6° | 4.4° |
| C4 | C20 | C19 | H12 | 152.4° | 145.0° |
| N6 | C7 | C8 | C12 | 179.8° | 179.8° |
| N6 | C7 | C8 | C9 | 178.6° | 179.9° |
| N6 | C7 | C12 | C11 | 178.5° | 179.7° |
| N6 | C7 | C12 | C13 | 0.2° | 0.0° |
| N6 | C7 | C8 | H3 | 1.4° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.6° |
| C8 | C7 | C12 | C13 | 180.0° | 179.8° |
| C8 | C7 | N6 | H2 | 129.5° | 149.6° |
| C7 | C8 | C9 | H4 | 179.3° | 180.0° |
| C12 | C7 | C8 | C9 | 1.2° | 0.3° |
| C7 | C12 | C11 | C10 | 0.3° | 0.6° |
| C7 | C12 | C11 | C13 | 178.7° | 179.6° |
| C7 | C12 | C13 | C14 | 127.9° | 130.0° |
| C7 | C12 | C13 | C18 | 52.9° | 50.3° |
| C12 | C7 | N6 | H2 | 50.3° | 30.7° |
| C12 | C7 | C8 | H3 | 178.8° | 179.7° |
| C7 | C12 | C11 | H6 | 179.7° | 179.6° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.3° | 0.0° |
| C8 | C9 | C10 | H5 | 177.7° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.1° | 0.3° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H6 | 177.9° | 179.9° |
| C10 | C11 | C12 | H6 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 178.4° | 179.8° |
| C11 | C10 | C9 | H4 | 177.7° | 180.0° |
| C11 | C12 | C13 | C14 | 50.8° | 49.7° |
| C11 | C12 | C13 | C18 | 128.5° | 130.1° |
| C12 | C11 | C10 | H5 | 177.9° | 179.8° |
| C12 | C13 | C14 | C18 | 179.3° | 179.7° |
| C12 | C13 | C14 | C15 | 179.1° | 180.0° |
| C12 | C13 | C18 | C17 | 179.9° | 179.8° |
| C13 | C12 | C11 | H6 | 1.6° | 0.0° |
| C12 | C13 | C14 | H7 | 0.9° | 0.1° |
| C12 | C13 | C18 | H11 | 0.0° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.5° |
| C13 | C14 | C15 | H8 | 178.4° | 180.0° |
| C14 | C13 | C18 | H11 | 179.3° | 179.7° |
| C18 | C13 | C14 | C15 | 1.6° | 0.2° |
| C13 | C18 | C17 | C16 | 0.3° | 0.5° |
| C13 | C18 | C17 | H11 | 180.0° | 179.8° |
| C18 | C13 | C14 | H7 | 178.4° | 179.8° |
| C13 | C18 | C17 | H10 | 179.7° | 179.7° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | H9 | 179.4° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C16 | C15 | C14 | H7 | 178.4° | 179.9° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.8° |
| C17 | C16 | C15 | H8 | 179.4° | 180.0° |
| C16 | C17 | C18 | H11 | 179.7° | 179.7° |
| C18 | C17 | C16 | H9 | 179.6° | 179.8° |
| C20 | C19 | C21 | H12 | 103.8° | 107.5° |
| C19 | C20 | C21 | H13 | 103.5° | 107.5° |
| C20 | C19 | C21 | C22 | 108.9° | 107.5° |
| C20 | C19 | C21 | C23 | 106.2° | 107.5° |
| C19 | C21 | C22 | C23 | 146.9° | 145.6° |
| C19 | C21 | C22 | H14 | 180.0° | 86.2° |
| C19 | C21 | C22 | H15 | 60.0° | 153.8° |
| C19 | C21 | C22 | H16 | 60.0° | 33.8° |
| C19 | C21 | C23 | H17 | 180.0° | 8.6° |
| C19 | C21 | C23 | H18 | 60.0° | 128.6° |
| C19 | C21 | C23 | H19 | 60.0° | 111.4° |
| C20 | C21 | C22 | C23 | 144.5° | 145.7° |
| C20 | C21 | C22 | H14 | 111.4° | 154.8° |
| C20 | C21 | C22 | H15 | 8.6° | 85.1° |
| C20 | C21 | C22 | H16 | 128.6° | 34.8° |
| C20 | C21 | C23 | H17 | 109.9° | 60.0° |
| C20 | C21 | C23 | H18 | 130.1° | 60.0° |
| C20 | C21 | C23 | H19 | 10.1° | 180.0° |
| C22 | C21 | C19 | H12 | 147.3° | 145.0° |
| C22 | C21 | C20 | H13 | 151.3° | 145.0° |
| C21 | C22 | H14 | H15 | 120.0° | 120.0° |
| C21 | C22 | H14 | H16 | 120.0° | 119.9° |
| C21 | C22 | H15 | H16 | 120.0° | 119.9° |
| C22 | C21 | C23 | H17 | 34.8° | 154.3° |
| C22 | C21 | C23 | H18 | 85.2° | 85.7° |
| C22 | C21 | C23 | H19 | 154.8° | 34.3° |
| C23 | C21 | C19 | H12 | 2.5° | 0.0° |
| C23 | C21 | C20 | H13 | 7.8° | 0.0° |
| C23 | C21 | C22 | H14 | 33.1° | 59.5° |
| C23 | C21 | C22 | H15 | 153.1° | 60.6° |
| C23 | C21 | C22 | H16 | 86.9° | 179.4° |
| C21 | C23 | H17 | H18 | 120.0° | 120.0° |
| C21 | C23 | H17 | H19 | 120.0° | 120.0° |
| C21 | C23 | H18 | H19 | 120.0° | 119.9° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
| H4 | C9 | C10 | H5 | 2.3° | 0.1° |
| H5 | C10 | C11 | H6 | 2.1° | 0.0° |
| H7 | C14 | C15 | H8 | 1.7° | 0.1° |
| H8 | C15 | C16 | H9 | 0.6° | 0.1° |
| H9 | C16 | C17 | H10 | 0.4° | 0.0° |
| H10 | C17 | C18 | H11 | 0.3° | 0.1° |
| H12 | C19 | C20 | H13 | 0.2° | 0.0° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
