R8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL29 | C13 | sing | 1.74Å | 1.78Å | |
| C13 | C8 | doub | 1.39Å | 1.31Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.35Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C4 | sing | 1.36Å | 1.41Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C26 | sing | 1.43Å | 1.29Å | |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | N27 | trip | 1.14Å | 1.11Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | CL28 | sing | 1.74Å | 1.79Å | |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | O14 | sing | 1.36Å | 1.36Å | |
| O14 | C15 | sing | 1.43Å | 1.39Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N20 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.53Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.41Å | Aromatic |
| N19 | C18 | sing | 1.37Å | 1.30Å | Aromatic |
| C18 | N24 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.38Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | N25 | sing | 1.39Å | 1.48Å | |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.41Å | Aromatic |
| C21 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | HN2A | sing | 0.97Å | 1.00Å | |
| C22 | H22 | 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) |
| CL29 | C13 | C8 | 112.3° | 120.0° |
| CL29 | C13 | C12 | 124.1° | 120.0° |
| C8 | C13 | C12 | 123.5° | 120.1° |
| C13 | C8 | O7 | 111.7° | 120.1° |
| C13 | C8 | C9 | 122.2° | 119.9° |
| C13 | C12 | C11 | 113.3° | 120.1° |
| C13 | C12 | H12 | 123.4° | 120.0° |
| O7 | C8 | C9 | 126.1° | 120.0° |
| C8 | O7 | C4 | 118.5° | 118.0° |
| C8 | C9 | C10 | 115.3° | 119.9° |
| C8 | C9 | H9 | 122.4° | 120.1° |
| O7 | C4 | C3 | 118.7° | 120.0° |
| O7 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | C2 | 121.4° | 119.9° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C4 | C5 | C6 | 117.1° | 120.2° |
| C4 | C5 | H5 | 121.5° | 119.9° |
| C3 | C2 | C26 | 121.5° | 120.1° |
| C3 | C2 | C1 | 119.8° | 119.8° |
| C2 | C3 | H3 | 119.3° | 120.1° |
| C26 | C2 | C1 | 118.5° | 120.1° |
| C2 | C26 | N27 | 179.9° | 180.0° |
| C2 | C1 | C6 | 117.9° | 119.9° |
| C2 | C1 | H1 | 121.1° | 120.1° |
| C5 | C6 | CL28 | 123.0° | 119.9° |
| C5 | C6 | C1 | 123.5° | 120.2° |
| C6 | C5 | H5 | 121.4° | 119.9° |
| CL28 | C6 | C1 | 113.5° | 119.9° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C12 | C11 | C10 | 124.7° | 120.1° |
| C11 | C12 | H12 | 123.3° | 120.0° |
| C12 | C11 | H11 | 117.7° | 119.9° |
| C11 | C10 | C9 | 121.0° | 119.9° |
| C11 | C10 | O14 | 119.8° | 120.0° |
| C10 | C11 | H11 | 117.6° | 120.0° |
| C9 | C10 | O14 | 119.2° | 120.0° |
| C10 | C9 | H9 | 122.4° | 120.0° |
| C10 | O14 | C15 | 125.9° | 117.0° |
| O14 | C15 | C16 | 99.3° | 109.4° |
| O14 | C15 | H15 | 113.0° | 109.5° |
| O14 | C15 | H15A | 115.1° | 109.5° |
| C15 | C16 | N20 | 124.4° | 126.2° |
| C15 | C16 | C17 | 129.0° | 126.1° |
| C16 | C15 | H15 | 113.1° | 109.5° |
| C16 | C15 | H15A | 115.1° | 109.5° |
| N20 | C16 | C17 | 106.6° | 107.7° |
| C16 | N20 | N19 | 105.7° | 110.1° |
| C16 | C17 | C18 | 105.6° | 106.4° |
| C16 | C17 | C21 | 134.8° | 134.2° |
| N20 | N19 | C18 | 114.4° | 109.2° |
| N20 | N19 | HN19 | 122.8° | 125.4° |
| N19 | C18 | N24 | 131.9° | 133.5° |
| N19 | C18 | C17 | 107.6° | 106.6° |
| C18 | N19 | HN19 | 122.8° | 125.4° |
| N24 | C18 | C17 | 120.5° | 119.9° |
| C18 | N24 | C23 | 121.8° | 121.4° |
| C18 | C17 | C21 | 119.6° | 119.4° |
| N24 | C23 | N25 | 116.3° | 119.3° |
| N24 | C23 | C22 | 121.4° | 121.4° |
| N25 | C23 | C22 | 122.4° | 119.3° |
| C23 | N25 | HN25 | 109.5° | 120.0° |
| C23 | N25 | HN2A | 109.5° | 120.0° |
| C23 | C22 | C21 | 117.7° | 119.6° |
| C23 | C22 | H22 | 121.2° | 120.2° |
| C22 | C21 | C17 | 119.1° | 118.3° |
| C21 | C22 | H22 | 121.2° | 120.2° |
| C22 | C21 | H21 | 120.4° | 120.8° |
| C17 | C21 | H21 | 120.5° | 120.8° |
| H15 | C15 | H15A | 101.9° | 109.5° |
| HN25 | N25 | HN2A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL29 | C13 | C8 | C12 | 178.5° | 179.8° |
| CL29 | C13 | C8 | O7 | 1.7° | 0.1° |
| CL29 | C13 | C8 | C9 | 180.0° | 180.0° |
| CL29 | C13 | C12 | C11 | 178.0° | 180.0° |
| CL29 | C13 | C12 | H12 | 2.0° | 0.1° |
| C13 | C8 | O7 | C9 | 178.1° | 179.9° |
| C13 | C8 | O7 | C4 | 139.6° | 179.4° |
| C8 | C13 | C12 | C11 | 0.3° | 0.2° |
| C13 | C8 | C9 | C10 | 2.8° | 0.0° |
| C8 | C13 | C12 | H12 | 179.7° | 179.7° |
| C13 | C8 | C9 | H9 | 177.2° | 180.0° |
| C12 | C13 | C8 | O7 | 176.7° | 179.7° |
| C12 | C13 | C8 | C9 | 1.5° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | C11 | H11 | 179.3° | 179.9° |
| C8 | O7 | C4 | C3 | 119.6° | 90.1° |
| C8 | O7 | C4 | C5 | 58.4° | 90.3° |
| O7 | C8 | C9 | C10 | 175.1° | 179.9° |
| O7 | C8 | C9 | H9 | 4.9° | 0.1° |
| C9 | C8 | O7 | C4 | 38.5° | 0.6° |
| C8 | C9 | C10 | C11 | 2.4° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | O14 | 176.9° | 180.0° |
| O7 | C4 | C3 | C5 | 178.0° | 179.6° |
| O7 | C4 | C3 | C2 | 179.6° | 180.0° |
| O7 | C4 | C5 | C6 | 180.0° | 180.0° |
| O7 | C4 | C3 | H3 | 0.4° | 0.1° |
| O7 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C26 | 176.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H5 | 177.9° | 179.7° |
| C5 | C4 | C3 | C2 | 1.6° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL28 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C5 | C4 | C3 | H3 | 178.4° | 179.8° |
| C3 | C2 | C26 | C1 | 176.4° | 180.0° |
| C3 | C2 | C26 | N27 | 115.9° | 67.8° |
| C3 | C2 | C1 | C6 | 1.5° | 0.3° |
| C3 | C2 | C1 | H1 | 178.5° | 180.0° |
| C26 | C2 | C1 | C6 | 177.9° | 179.7° |
| C26 | C2 | C3 | H3 | 3.4° | 0.1° |
| C26 | C2 | C1 | H1 | 2.1° | 0.0° |
| C1 | C2 | C26 | N27 | 60.5° | 112.2° |
| C2 | C1 | C6 | C5 | 0.9° | 0.3° |
| C2 | C1 | C6 | CL28 | 179.1° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C5 | C6 | CL28 | C1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.0° | 180.0° |
| CL28 | C6 | C5 | H5 | 0.9° | 0.0° |
| CL28 | C6 | C1 | H1 | 0.9° | 0.1° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.8° | 0.2° |
| C12 | C11 | C10 | O14 | 178.5° | 180.0° |
| C11 | C10 | C9 | O14 | 179.3° | 179.8° |
| C11 | C10 | O14 | C15 | 33.0° | 0.0° |
| C10 | C11 | C12 | H12 | 179.3° | 179.9° |
| C11 | C10 | C9 | H9 | 177.6° | 179.8° |
| C9 | C10 | O14 | C15 | 147.7° | 179.8° |
| C9 | C10 | C11 | H11 | 179.3° | 179.7° |
| C10 | O14 | C15 | C16 | 67.9° | 180.0° |
| O14 | C10 | C11 | H11 | 1.4° | 0.1° |
| O14 | C10 | C9 | H9 | 3.1° | 0.0° |
| C10 | O14 | C15 | H15 | 172.1° | 60.0° |
| C10 | O14 | C15 | H15A | 55.6° | 60.0° |
| O14 | C15 | C16 | H15 | 120.0° | 120.0° |
| O14 | C15 | C16 | H15A | 123.5° | 120.0° |
| O14 | C15 | C16 | N20 | 131.9° | 90.0° |
| O14 | C15 | C16 | C17 | 47.6° | 90.4° |
| O14 | C15 | H15 | H15A | 124.1° | 120.0° |
| C15 | C16 | N20 | C17 | 179.6° | 179.7° |
| C15 | C16 | N20 | N19 | 178.9° | 179.9° |
| C15 | C16 | C17 | C18 | 179.2° | 179.9° |
| C15 | C16 | C17 | C21 | 0.7° | 0.7° |
| C16 | C15 | H15 | H15A | 124.1° | 120.0° |
| C16 | N20 | N19 | C18 | 0.9° | 0.0° |
| N20 | C16 | C17 | C18 | 0.3° | 0.4° |
| N20 | C16 | C17 | C21 | 179.7° | 179.6° |
| N20 | C16 | C15 | H15 | 108.1° | 29.9° |
| N20 | C16 | C15 | H15A | 8.4° | 150.0° |
| C16 | N20 | N19 | HN19 | 179.1° | 180.0° |
| C17 | C16 | N20 | N19 | 0.7° | 0.2° |
| C16 | C17 | C18 | N19 | 0.2° | 0.4° |
| C16 | C17 | C18 | N24 | 179.7° | 179.8° |
| C16 | C17 | C18 | C21 | 180.0° | 179.3° |
| C16 | C17 | C21 | C22 | 179.3° | 179.6° |
| C17 | C16 | C15 | H15 | 72.4° | 149.7° |
| C17 | C16 | C15 | H15A | 171.1° | 29.6° |
| C16 | C17 | C21 | H21 | 0.7° | 0.6° |
| N20 | N19 | C18 | HN19 | 180.0° | 180.0° |
| N20 | N19 | C18 | N24 | 179.2° | 180.0° |
| N20 | N19 | C18 | C17 | 0.7° | 0.2° |
| N19 | C18 | N24 | C17 | 179.9° | 179.7° |
| N19 | C18 | N24 | C23 | 179.9° | 180.0° |
| N19 | C18 | C17 | C21 | 179.7° | 179.7° |
| C18 | N24 | C23 | N25 | 178.9° | 179.9° |
| C18 | N24 | C23 | C22 | 0.1° | 0.0° |
| N24 | C18 | C17 | C21 | 0.3° | 0.5° |
| N24 | C18 | N19 | HN19 | 0.8° | 0.0° |
| C17 | C18 | N24 | C23 | 0.0° | 0.3° |
| C18 | C17 | C21 | C22 | 0.7° | 0.5° |
| C17 | C18 | N19 | HN19 | 179.3° | 179.8° |
| C18 | C17 | C21 | H21 | 179.3° | 179.7° |
| N24 | C23 | N25 | C22 | 179.0° | 179.9° |
| N24 | C23 | C22 | C21 | 0.5° | 0.0° |
| N24 | C23 | N25 | HN25 | 12.5° | 0.1° |
| N24 | C23 | N25 | HN2A | 107.4° | 180.0° |
| N24 | C23 | C22 | H22 | 179.5° | 180.0° |
| N25 | C23 | C22 | C21 | 178.4° | 179.9° |
| C23 | N25 | HN25 | HN2A | 120.0° | 179.9° |
| N25 | C23 | C22 | H22 | 1.6° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C17 | 0.8° | 0.2° |
| C22 | C23 | N25 | HN25 | 168.4° | 180.0° |
| C22 | C23 | N25 | HN2A | 71.6° | 0.1° |
| C23 | C22 | C21 | H21 | 179.2° | 179.9° |
| C22 | C21 | C17 | H21 | 180.0° | 179.8° |
| C17 | C21 | C22 | H22 | 179.2° | 179.7° |
| H12 | C12 | C11 | H11 | 0.7° | 0.0° |
| H22 | C22 | C21 | H21 | 0.8° | 0.1° |
