52D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| C7 | C9 | sing | 1.48Å | 1.52Å | |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O15 | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O15 | C16 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | N23 | sing | 1.47Å | 1.47Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | N23 | sing | 1.49Å | 1.45Å | |
| N23 | C22 | sing | 1.48Å | 1.45Å | |
| C19 | C20 | sing | 1.55Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.54Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C6 | 113.3° | 120.0° |
| O8 | C7 | C9 | 117.8° | 120.0° |
| C6 | C7 | C9 | 128.9° | 120.0° |
| C7 | C6 | C5 | 118.9° | 120.1° |
| C7 | C6 | C1 | 121.0° | 120.1° |
| C7 | C9 | C14 | 123.5° | 120.9° |
| C7 | C9 | C10 | 119.0° | 120.9° |
| C14 | C9 | C10 | 117.5° | 118.2° |
| C9 | C14 | C13 | 118.2° | 119.0° |
| C9 | C14 | H14 | 120.9° | 120.5° |
| C9 | C10 | C11 | 121.9° | 119.0° |
| C9 | C10 | H10 | 119.1° | 120.5° |
| C13 | C14 | H14 | 120.9° | 120.5° |
| C14 | C13 | N12 | 122.0° | 120.9° |
| C14 | C13 | H13 | 119.0° | 119.6° |
| N12 | C13 | H13 | 119.0° | 119.5° |
| C13 | N12 | C11 | 121.4° | 122.1° |
| N12 | C11 | C10 | 119.1° | 120.9° |
| N12 | C11 | H11 | 120.5° | 119.6° |
| C10 | C11 | H11 | 120.5° | 119.6° |
| C11 | C10 | H10 | 119.1° | 120.5° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C6 | C5 | C4 | 118.8° | 119.9° |
| C6 | C5 | H5 | 120.6° | 120.1° |
| C6 | C1 | C2 | 121.1° | 119.9° |
| C6 | C1 | H1 | 119.4° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.1° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C5 | C4 | C3 | 121.7° | 120.1° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C3 | C4 | H4 | 119.2° | 119.9° |
| C4 | C3 | O15 | 116.5° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| O15 | C3 | C2 | 123.4° | 119.9° |
| C3 | O15 | C16 | 123.0° | 117.0° |
| C3 | C2 | H2 | 120.9° | 119.9° |
| O15 | C16 | C17 | 111.8° | 109.5° |
| O15 | C16 | H16 | 108.7° | 109.5° |
| O15 | C16 | H16A | 108.2° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C17 | C16 | H16A | 108.2° | 109.4° |
| C16 | C17 | N23 | 105.4° | 109.5° |
| C16 | C17 | H17 | 110.9° | 109.5° |
| C16 | C17 | H17A | 111.7° | 109.4° |
| H16 | C16 | H16A | 111.3° | 109.5° |
| N23 | C17 | H17 | 110.9° | 109.5° |
| N23 | C17 | H17A | 111.7° | 109.5° |
| C17 | N23 | C19 | 121.2° | 111.0° |
| C17 | N23 | C22 | 122.9° | 111.0° |
| H17 | C17 | H17A | 106.4° | 109.5° |
| C19 | N23 | C22 | 115.8° | 105.8° |
| N23 | C19 | C20 | 102.4° | 103.3° |
| N23 | C19 | H19 | 111.9° | 110.7° |
| N23 | C19 | H19A | 113.4° | 110.6° |
| N23 | C22 | C21 | 103.6° | 107.1° |
| N23 | C22 | H22 | 111.5° | 110.0° |
| N23 | C22 | H22A | 112.7° | 109.9° |
| C20 | C19 | H19 | 111.9° | 110.7° |
| C20 | C19 | H19A | 113.4° | 110.6° |
| C19 | C20 | C21 | 108.9° | 102.9° |
| C19 | C20 | H20 | 109.7° | 110.8° |
| C19 | C20 | H20A | 109.8° | 110.8° |
| H19 | C19 | H19A | 104.2° | 110.7° |
| C21 | C22 | H22 | 111.4° | 109.9° |
| C21 | C22 | H22A | 112.7° | 109.9° |
| C22 | C21 | C20 | 106.9° | 105.1° |
| C22 | C21 | H21 | 110.3° | 110.3° |
| C22 | C21 | H21A | 110.9° | 110.3° |
| H22 | C22 | H22A | 105.1° | 110.1° |
| C20 | C21 | H21 | 110.3° | 110.3° |
| C20 | C21 | H21A | 110.9° | 110.4° |
| C21 | C20 | H20 | 109.7° | 110.7° |
| C21 | C20 | H20A | 109.8° | 110.7° |
| H21 | C21 | H21A | 107.5° | 110.3° |
| H20 | C20 | H20A | 109.0° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | C9 | 178.7° | 179.8° |
| O8 | C7 | C9 | C14 | 147.7° | 157.7° |
| O8 | C7 | C9 | C10 | 31.7° | 22.1° |
| O8 | C7 | C6 | C5 | 114.4° | 22.2° |
| O8 | C7 | C6 | C1 | 62.1° | 157.5° |
| C6 | C7 | C9 | C14 | 33.6° | 22.5° |
| C6 | C7 | C9 | C10 | 146.9° | 157.8° |
| C7 | C6 | C5 | C1 | 176.5° | 179.7° |
| C7 | C6 | C1 | C2 | 179.1° | 180.0° |
| C7 | C6 | C1 | H1 | 0.9° | 0.1° |
| C7 | C6 | C5 | C4 | 178.7° | 180.0° |
| C7 | C6 | C5 | H5 | 1.4° | 0.0° |
| C7 | C9 | C14 | C10 | 179.5° | 179.8° |
| C7 | C9 | C14 | C13 | 178.8° | 179.9° |
| C7 | C9 | C14 | H14 | 1.1° | 0.0° |
| C7 | C9 | C10 | C11 | 179.0° | 179.7° |
| C7 | C9 | C10 | H10 | 0.9° | 0.1° |
| C9 | C7 | C6 | C5 | 66.9° | 158.0° |
| C9 | C7 | C6 | C1 | 116.6° | 22.3° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | N12 | 1.5° | 0.0° |
| C9 | C14 | C13 | H13 | 178.4° | 180.0° |
| C14 | C9 | C10 | C11 | 1.4° | 0.5° |
| C14 | C9 | C10 | H10 | 178.6° | 179.7° |
| C10 | C9 | C14 | C13 | 1.7° | 0.3° |
| C10 | C9 | C14 | H14 | 178.3° | 179.8° |
| C9 | C10 | C11 | N12 | 1.0° | 0.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.0° | 179.7° |
| C14 | C13 | N12 | H13 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 1.1° | 0.0° |
| H14 | C14 | C13 | N12 | 178.5° | 179.9° |
| H14 | C14 | C13 | H13 | 1.5° | 0.1° |
| C13 | N12 | C11 | C10 | 0.7° | 0.2° |
| C13 | N12 | C11 | H11 | 179.2° | 180.0° |
| H13 | C13 | N12 | C11 | 178.9° | 180.0° |
| N12 | C11 | C10 | H11 | 180.0° | 179.7° |
| N12 | C11 | C10 | H10 | 179.0° | 179.7° |
| H11 | C11 | C10 | H10 | 1.0° | 0.1° |
| C5 | C6 | C1 | C2 | 2.7° | 0.3° |
| C5 | C6 | C1 | H1 | 177.3° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.3° |
| C1 | C6 | C5 | H5 | 177.9° | 179.7° |
| C6 | C1 | C2 | C3 | 1.4° | 0.1° |
| C6 | C1 | C2 | H2 | 178.6° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C1 | C2 | C3 | O15 | 179.3° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| H1 | C1 | C2 | C3 | 178.6° | 180.0° |
| H1 | C1 | C2 | H2 | 1.4° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | O15 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.2° |
| H5 | C5 | C4 | C3 | 179.6° | 179.9° |
| H5 | C5 | C4 | H4 | 0.4° | 0.0° |
| C4 | C3 | O15 | C2 | 179.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C3 | O15 | C16 | 161.1° | 180.0° |
| H4 | C4 | C3 | O15 | 0.1° | 0.0° |
| H4 | C4 | C3 | C2 | 179.1° | 179.7° |
| O15 | C3 | C2 | H2 | 0.7° | 0.2° |
| C3 | O15 | C16 | C17 | 137.9° | 180.0° |
| C3 | O15 | C16 | H16 | 17.9° | 60.0° |
| C3 | O15 | C16 | H16A | 103.1° | 60.0° |
| C2 | C3 | O15 | C16 | 19.9° | 0.2° |
| O15 | C16 | C17 | H16 | 120.0° | 120.0° |
| O15 | C16 | C17 | H16A | 119.0° | 120.0° |
| O15 | C16 | H16 | H16A | 119.0° | 120.1° |
| O15 | C16 | C17 | N23 | 144.5° | 65.0° |
| O15 | C16 | C17 | H17 | 95.4° | 175.0° |
| O15 | C16 | C17 | H17A | 23.0° | 55.0° |
| C17 | C16 | H16 | H16A | 119.1° | 119.9° |
| C16 | C17 | N23 | H17 | 120.0° | 120.0° |
| C16 | C17 | N23 | H17A | 121.5° | 120.0° |
| C16 | C17 | H17 | H17A | 121.6° | 120.0° |
| C16 | C17 | N23 | C19 | 103.8° | 72.6° |
| C16 | C17 | N23 | C22 | 78.8° | 170.0° |
| H16 | C16 | C17 | N23 | 24.5° | 55.0° |
| H16 | C16 | C17 | H17 | 144.6° | 65.0° |
| H16 | C16 | C17 | H17A | 97.0° | 175.0° |
| H16A | C16 | C17 | N23 | 96.4° | 175.0° |
| H16A | C16 | C17 | H17 | 23.6° | 55.0° |
| H16A | C16 | C17 | H17A | 142.1° | 65.1° |
| N23 | C17 | H17 | H17A | 121.6° | 120.0° |
| C17 | N23 | C19 | C22 | 177.6° | 120.5° |
| C17 | N23 | C19 | C20 | 162.9° | 159.7° |
| C17 | N23 | C19 | H19 | 77.0° | 81.8° |
| C17 | N23 | C19 | H19A | 40.4° | 41.3° |
| C17 | N23 | C22 | C21 | 160.9° | 145.8° |
| C17 | N23 | C22 | H22 | 41.0° | 26.5° |
| C17 | N23 | C22 | H22A | 76.9° | 94.8° |
| H17 | C17 | N23 | C19 | 16.3° | 47.4° |
| H17 | C17 | N23 | C22 | 161.1° | 70.0° |
| H17A | C17 | N23 | C19 | 134.7° | 167.4° |
| H17A | C17 | N23 | C22 | 42.7° | 50.1° |
| N23 | C19 | C20 | H19 | 120.0° | 118.5° |
| N23 | C19 | C20 | H19A | 122.5° | 118.4° |
| N23 | C19 | H19 | H19A | 122.8° | 123.1° |
| C19 | N23 | C22 | C21 | 16.6° | 25.3° |
| C19 | N23 | C22 | H22 | 136.6° | 94.0° |
| C19 | N23 | C22 | H22A | 105.5° | 144.6° |
| N23 | C19 | C20 | C21 | 6.4° | 37.4° |
| N23 | C19 | C20 | H20 | 126.3° | 80.9° |
| N23 | C19 | C20 | H20A | 113.9° | 155.7° |
| C22 | N23 | C19 | C20 | 14.6° | 39.2° |
| C22 | N23 | C19 | H19 | 105.4° | 157.7° |
| C22 | N23 | C19 | H19A | 137.2° | 79.2° |
| N23 | C22 | C21 | H22 | 120.0° | 119.4° |
| N23 | C22 | C21 | H22A | 122.1° | 119.4° |
| N23 | C22 | H22 | H22A | 122.4° | 121.3° |
| N23 | C22 | C21 | C20 | 10.9° | 1.3° |
| N23 | C22 | C21 | H21 | 109.1° | 120.2° |
| N23 | C22 | C21 | H21A | 131.9° | 117.8° |
| C20 | C19 | H19 | H19A | 122.9° | 123.0° |
| C19 | C20 | C21 | C22 | 2.9° | 21.9° |
| C19 | C20 | C21 | H20 | 120.0° | 118.4° |
| C19 | C20 | C21 | H20A | 120.2° | 118.4° |
| C19 | C20 | C21 | H21 | 117.1° | 97.0° |
| C19 | C20 | C21 | H21A | 123.9° | 140.9° |
| C19 | C20 | H20 | H20A | 120.2° | 123.3° |
| H19 | C19 | C20 | C21 | 113.7° | 155.9° |
| H19 | C19 | C20 | H20 | 6.3° | 37.6° |
| H19 | C19 | C20 | H20A | 126.1° | 85.8° |
| H19A | C19 | C20 | C21 | 128.9° | 81.0° |
| H19A | C19 | C20 | H20 | 111.1° | 160.6° |
| H19A | C19 | C20 | H20A | 8.6° | 37.3° |
| C21 | C22 | H22 | H22A | 122.3° | 121.1° |
| C22 | C21 | C20 | H21 | 120.0° | 118.9° |
| C22 | C21 | C20 | H21A | 121.0° | 119.0° |
| C22 | C21 | H21 | H21A | 121.1° | 122.1° |
| C22 | C21 | C20 | H20 | 117.1° | 96.5° |
| C22 | C21 | C20 | H20A | 123.1° | 140.3° |
| H22 | C22 | C21 | C20 | 130.9° | 118.2° |
| H22 | C22 | C21 | H21 | 10.9° | 0.7° |
| H22 | C22 | C21 | H21A | 108.1° | 122.8° |
| H22A | C22 | C21 | C20 | 111.3° | 120.6° |
| H22A | C22 | C21 | H21 | 128.8° | 120.5° |
| H22A | C22 | C21 | H21A | 9.8° | 1.6° |
| C20 | C21 | H21 | H21A | 121.0° | 122.2° |
| C21 | C20 | H20 | H20A | 120.3° | 123.2° |
| H21 | C21 | C20 | H20 | 122.9° | 144.6° |
| H21 | C21 | C20 | H20A | 3.1° | 21.4° |
| H21A | C21 | C20 | H20 | 3.9° | 22.5° |
| H21A | C21 | C20 | H20A | 115.9° | 100.7° |
