8R7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C22 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C19 | O2 | sing | 1.43Å | 1.42Å | |
| C22 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | O2 | sing | 1.36Å | 1.36Å | |
| C18 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C10 | C6 | sing | 1.54Å | 1.53Å | |
| C5 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.55Å | 1.46Å | |
| O3 | C1 | doub | 1.22Å | 1.20Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C1 | O1 | sing | 1.35Å | 1.30Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C15 | C14 | 123.4° | 121.9° |
| C15 | N1 | C16 | 118.1° | 121.8° |
| N1 | C15 | H15 | 118.3° | 119.1° |
| C15 | C14 | C13 | 120.1° | 119.6° |
| C15 | C14 | H14 | 120.0° | 120.2° |
| C14 | C15 | H15 | 118.3° | 119.0° |
| N1 | C16 | C17 | 117.6° | 120.9° |
| N1 | C16 | C22 | 122.9° | 120.0° |
| C14 | C13 | C22 | 118.6° | 117.8° |
| C14 | C13 | C12 | 118.7° | 121.1° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C17 | C16 | C22 | 119.5° | 119.1° |
| C16 | C17 | C18 | 120.2° | 119.6° |
| C16 | C17 | H16 | 119.9° | 120.2° |
| C16 | C22 | C13 | 116.9° | 118.9° |
| C16 | C22 | C21 | 118.5° | 119.9° |
| C17 | C18 | O2 | 124.8° | 119.6° |
| C17 | C18 | C20 | 120.6° | 120.7° |
| C18 | C17 | H16 | 119.9° | 120.2° |
| C22 | C13 | C12 | 122.7° | 121.1° |
| C13 | C22 | C21 | 124.6° | 121.2° |
| C13 | C12 | C4 | 121.0° | 119.9° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C19 | O2 | C18 | 117.4° | 117.0° |
| O2 | C19 | H19 | 109.5° | 109.5° |
| O2 | C19 | H17 | 109.5° | 109.4° |
| O2 | C19 | H18 | 109.4° | 109.5° |
| C22 | C21 | C20 | 120.9° | 119.8° |
| C22 | C21 | H21 | 119.5° | 120.1° |
| O2 | C18 | C20 | 114.6° | 119.7° |
| C18 | C20 | C21 | 120.3° | 120.8° |
| C18 | C20 | H20 | 119.9° | 119.6° |
| C4 | C12 | C11 | 118.3° | 120.1° |
| C12 | C4 | C3 | 120.9° | 120.0° |
| C12 | C4 | H3 | 119.5° | 120.0° |
| C12 | C11 | C5 | 121.6° | 120.0° |
| C12 | C11 | H13 | 119.2° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C21 | C20 | H20 | 119.9° | 119.6° |
| C20 | C21 | H21 | 119.5° | 120.1° |
| C11 | C5 | C2 | 119.5° | 120.0° |
| C11 | C5 | C6 | 117.8° | 120.0° |
| C5 | C11 | H13 | 119.2° | 119.9° |
| C3 | C2 | C5 | 118.8° | 120.0° |
| C3 | C2 | C1 | 117.1° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C9 | C10 | C6 | 106.9° | 104.2° |
| C10 | C9 | C8 | 105.7° | 102.7° |
| C10 | C9 | H10 | 110.4° | 110.8° |
| C10 | C9 | H9 | 110.4° | 110.9° |
| C9 | C10 | H12 | 110.1° | 110.4° |
| C9 | C10 | H11 | 110.1° | 110.5° |
| C10 | C6 | C5 | 114.7° | 110.0° |
| C10 | C6 | C7 | 104.7° | 106.6° |
| C10 | C6 | H4 | 107.7° | 110.0° |
| C6 | C10 | H12 | 110.1° | 110.5° |
| C6 | C10 | H11 | 110.1° | 110.5° |
| C2 | C5 | C6 | 122.7° | 120.0° |
| C5 | C2 | C1 | 124.1° | 120.0° |
| C5 | C6 | C7 | 113.6° | 110.0° |
| C5 | C6 | H4 | 108.0° | 110.0° |
| C2 | C1 | O3 | 121.4° | 120.0° |
| C2 | C1 | O1 | 115.6° | 120.0° |
| C9 | C8 | C7 | 105.0° | 104.2° |
| C9 | C8 | H8 | 110.6° | 110.4° |
| C9 | C8 | H7 | 110.6° | 110.6° |
| C8 | C9 | H10 | 110.4° | 110.8° |
| C8 | C9 | H9 | 110.4° | 110.8° |
| O3 | C1 | O1 | 122.9° | 120.0° |
| C6 | C7 | C8 | 105.4° | 106.6° |
| C7 | C6 | H4 | 107.8° | 110.0° |
| C6 | C7 | H6 | 110.5° | 110.0° |
| C6 | C7 | H5 | 110.5° | 110.0° |
| C1 | O1 | H1 | 109.5° | 116.9° |
| C8 | C7 | H6 | 110.5° | 110.1° |
| C8 | C7 | H5 | 110.5° | 110.0° |
| C7 | C8 | H8 | 110.6° | 110.4° |
| C7 | C8 | H7 | 110.6° | 110.5° |
| H6 | C7 | H5 | 109.5° | 110.1° |
| H8 | C8 | H7 | 109.4° | 110.5° |
| H10 | C9 | H9 | 109.5° | 110.7° |
| H12 | C10 | H11 | 109.5° | 110.6° |
| H19 | C19 | H17 | 109.5° | 109.5° |
| H19 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C15 | C14 | H15 | 180.0° | 179.9° |
| N1 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | N1 | C16 | C17 | 180.0° | 180.0° |
| C15 | N1 | C16 | C22 | 0.2° | 1.0° |
| N1 | C15 | C14 | H14 | 179.8° | 179.6° |
| C14 | C15 | N1 | C16 | 0.1° | 0.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | C22 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 177.4° | 179.7° |
| N1 | C16 | C17 | C22 | 179.9° | 179.1° |
| N1 | C16 | C17 | C18 | 179.7° | 180.0° |
| N1 | C16 | C22 | C13 | 0.4° | 0.6° |
| N1 | C16 | C22 | C21 | 180.0° | 179.4° |
| C16 | N1 | C15 | H15 | 179.9° | 179.4° |
| N1 | C16 | C17 | H16 | 0.3° | 0.0° |
| C14 | C13 | C22 | C16 | 0.3° | 0.0° |
| C14 | C13 | C22 | C12 | 177.4° | 180.0° |
| C14 | C13 | C22 | C21 | 179.9° | 180.0° |
| C14 | C13 | C12 | C4 | 37.9° | 130.0° |
| C14 | C13 | C12 | C11 | 137.4° | 50.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C17 | C16 | C22 | C13 | 179.7° | 179.7° |
| C17 | C16 | C22 | C21 | 0.2° | 0.4° |
| C16 | C17 | C18 | O2 | 179.5° | 180.0° |
| C16 | C17 | C18 | C20 | 1.1° | 0.0° |
| C22 | C16 | C17 | C18 | 0.4° | 0.9° |
| C16 | C22 | C13 | C21 | 179.5° | 179.9° |
| C16 | C22 | C13 | C12 | 177.0° | 180.0° |
| C16 | C22 | C21 | C20 | 0.6° | 1.2° |
| C22 | C16 | C17 | H16 | 179.6° | 179.1° |
| C16 | C22 | C21 | H21 | 179.4° | 179.1° |
| C17 | C18 | O2 | C19 | 4.8° | 180.0° |
| C17 | C18 | O2 | C20 | 179.4° | 179.9° |
| C17 | C18 | C20 | C21 | 1.5° | 1.6° |
| C17 | C18 | C20 | H20 | 178.5° | 180.0° |
| C22 | C13 | C12 | C4 | 144.8° | 50.0° |
| C22 | C13 | C12 | C11 | 39.9° | 130.0° |
| C13 | C22 | C21 | C20 | 179.9° | 178.8° |
| C22 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C22 | C21 | H21 | 0.1° | 0.9° |
| C12 | C13 | C22 | C21 | 2.5° | 0.1° |
| C13 | C12 | C4 | C11 | 175.4° | 180.0° |
| C13 | C12 | C4 | C3 | 178.0° | 180.0° |
| C13 | C12 | C11 | C5 | 178.6° | 179.5° |
| C13 | C12 | C4 | H3 | 2.1° | 0.2° |
| C12 | C13 | C14 | H14 | 2.6° | 0.0° |
| C13 | C12 | C11 | H13 | 1.4° | 0.2° |
| C19 | O2 | C18 | C20 | 174.6° | 0.1° |
| O2 | C19 | H19 | H17 | 120.0° | 119.9° |
| O2 | C19 | H19 | H18 | 120.0° | 120.0° |
| O2 | C19 | H17 | H18 | 120.0° | 120.0° |
| C22 | C21 | C20 | C18 | 1.3° | 2.2° |
| C22 | C21 | C20 | H21 | 180.0° | 177.9° |
| C22 | C21 | C20 | H20 | 178.7° | 179.4° |
| O2 | C18 | C20 | C21 | 179.0° | 178.4° |
| O2 | C18 | C17 | H16 | 0.4° | 0.1° |
| C18 | O2 | C19 | H19 | 180.0° | 180.0° |
| C18 | O2 | C19 | H17 | 60.0° | 60.0° |
| C18 | O2 | C19 | H18 | 60.0° | 60.0° |
| O2 | C18 | C20 | H20 | 0.9° | 0.1° |
| C18 | C20 | C21 | H20 | 180.0° | 178.4° |
| C20 | C18 | C17 | H16 | 179.0° | 180.0° |
| C18 | C20 | C21 | H21 | 178.7° | 179.9° |
| C12 | C4 | C3 | H3 | 180.0° | 179.8° |
| C4 | C12 | C11 | C5 | 3.2° | 0.6° |
| C12 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | C12 | C11 | H13 | 176.8° | 179.8° |
| C12 | C4 | C3 | H2 | 180.0° | 179.7° |
| C11 | C12 | C4 | C3 | 2.6° | 0.0° |
| C12 | C11 | C5 | H13 | 180.0° | 179.2° |
| C12 | C11 | C5 | C2 | 1.3° | 0.8° |
| C12 | C11 | C5 | C6 | 177.1° | 179.7° |
| C11 | C12 | C4 | H3 | 177.5° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C5 | 2.0° | 0.0° |
| C4 | C3 | C2 | C1 | 180.0° | 179.5° |
| C11 | C5 | C2 | C3 | 1.4° | 0.5° |
| C11 | C5 | C6 | C10 | 50.3° | 51.2° |
| C11 | C5 | C2 | C6 | 178.3° | 179.5° |
| C11 | C5 | C2 | C1 | 179.2° | 180.0° |
| C11 | C5 | C6 | C7 | 70.2° | 66.1° |
| C11 | C5 | C6 | H4 | 170.3° | 172.5° |
| C3 | C2 | C5 | C1 | 177.8° | 179.5° |
| C3 | C2 | C5 | C6 | 179.7° | 180.0° |
| C3 | C2 | C1 | O3 | 46.9° | 141.1° |
| C3 | C2 | C1 | O1 | 131.4° | 38.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C9 | C10 | C6 | H12 | 119.6° | 118.6° |
| C9 | C10 | C6 | H11 | 119.6° | 118.7° |
| C9 | C10 | C6 | C5 | 125.5° | 142.9° |
| C10 | C9 | C8 | H10 | 119.4° | 118.3° |
| C10 | C9 | C8 | H9 | 119.4° | 118.5° |
| C9 | C10 | C6 | C7 | 0.2° | 23.6° |
| C10 | C9 | C8 | C7 | 34.1° | 38.0° |
| C9 | C10 | C6 | H4 | 114.3° | 95.7° |
| C10 | C9 | C8 | H8 | 153.4° | 156.6° |
| C10 | C9 | C8 | H7 | 85.3° | 80.8° |
| C10 | C9 | H10 | H9 | 121.7° | 123.4° |
| C9 | C10 | H12 | H11 | 121.2° | 122.6° |
| C10 | C6 | C5 | C2 | 131.4° | 128.3° |
| C10 | C6 | C5 | C7 | 120.5° | 117.2° |
| C10 | C6 | C5 | H4 | 120.1° | 121.4° |
| C6 | C10 | C9 | C8 | 21.2° | 37.9° |
| C10 | C6 | C7 | H4 | 114.5° | 119.3° |
| C10 | C6 | C7 | C8 | 20.5° | 0.0° |
| C10 | C6 | C7 | H6 | 139.9° | 119.3° |
| C10 | C6 | C7 | H5 | 98.8° | 119.3° |
| C6 | C10 | C9 | H10 | 98.2° | 80.4° |
| C6 | C10 | C9 | H9 | 140.6° | 156.3° |
| C6 | C10 | H12 | H11 | 121.2° | 122.7° |
| C5 | C2 | C1 | O3 | 130.9° | 38.4° |
| C2 | C5 | C6 | C7 | 108.1° | 114.5° |
| C5 | C2 | C1 | O1 | 50.7° | 141.7° |
| C2 | C5 | C6 | H4 | 11.3° | 6.9° |
| C2 | C5 | C11 | H13 | 178.7° | 180.0° |
| C5 | C2 | C3 | H2 | 178.0° | 180.0° |
| C6 | C5 | C2 | C1 | 2.5° | 0.5° |
| C5 | C6 | C7 | H4 | 119.6° | 121.4° |
| C5 | C6 | C7 | C8 | 146.5° | 119.3° |
| C6 | C5 | C11 | H13 | 2.9° | 0.5° |
| C5 | C6 | C7 | H6 | 94.2° | 121.4° |
| C5 | C6 | C7 | H5 | 27.1° | 0.0° |
| C5 | C6 | C10 | H12 | 115.0° | 24.3° |
| C5 | C6 | C10 | H11 | 5.9° | 98.4° |
| C2 | C1 | O3 | O1 | 178.3° | 179.9° |
| C1 | C2 | C3 | H2 | 0.1° | 0.5° |
| C2 | C1 | O1 | H1 | 178.4° | 180.0° |
| C9 | C8 | C7 | C6 | 34.4° | 23.7° |
| C9 | C8 | C7 | H8 | 119.3° | 118.6° |
| C9 | C8 | C7 | H7 | 119.3° | 118.8° |
| C9 | C8 | C7 | H6 | 153.7° | 95.6° |
| C9 | C8 | C7 | H5 | 85.0° | 142.9° |
| C9 | C8 | H8 | H7 | 122.1° | 122.7° |
| C8 | C9 | H10 | H9 | 121.7° | 123.3° |
| C8 | C9 | C10 | H12 | 98.4° | 80.7° |
| C8 | C9 | C10 | H11 | 140.7° | 156.7° |
| O3 | C1 | O1 | H1 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 119.4° | 119.3° |
| C6 | C7 | C8 | H5 | 119.4° | 119.2° |
| C6 | C7 | H6 | H5 | 121.9° | 121.4° |
| C6 | C7 | C8 | H8 | 153.7° | 142.3° |
| C6 | C7 | C8 | H7 | 84.9° | 95.1° |
| C7 | C6 | C10 | H12 | 119.8° | 95.0° |
| C7 | C6 | C10 | H11 | 119.4° | 142.2° |
| C8 | C7 | C6 | H4 | 93.9° | 119.4° |
| C8 | C7 | H6 | H5 | 121.9° | 121.4° |
| C7 | C8 | H8 | H7 | 122.1° | 122.6° |
| C7 | C8 | C9 | H10 | 85.3° | 80.4° |
| C7 | C8 | C9 | H9 | 153.5° | 156.4° |
| H3 | C4 | C3 | H2 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.3° |
| H4 | C6 | C7 | H6 | 25.4° | 0.0° |
| H4 | C6 | C7 | H5 | 146.7° | 121.4° |
| H4 | C6 | C10 | H12 | 5.3° | 145.6° |
| H4 | C6 | C10 | H11 | 126.1° | 22.9° |
| H6 | C7 | C8 | H8 | 87.0° | 23.0° |
| H6 | C7 | C8 | H7 | 34.4° | 145.5° |
| H5 | C7 | C8 | H8 | 34.3° | 98.5° |
| H5 | C7 | C8 | H7 | 155.7° | 24.1° |
| H8 | C8 | C9 | H10 | 34.0° | 38.3° |
| H8 | C8 | C9 | H9 | 87.2° | 85.0° |
| H7 | C8 | C9 | H10 | 155.3° | 160.9° |
| H7 | C8 | C9 | H9 | 34.1° | 37.7° |
| H10 | C9 | C10 | H12 | 142.2° | 161.0° |
| H10 | C9 | C10 | H11 | 21.3° | 38.3° |
| H9 | C9 | C10 | H12 | 21.0° | 37.7° |
| H9 | C9 | C10 | H11 | 99.9° | 84.9° |
| H19 | C19 | H17 | H18 | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 1.2° | 1.6° |
