RTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C27 | doub | 1.21Å | 1.35Å | |
| C27 | O29 | sing | 1.35Å | 1.19Å | |
| C27 | C23 | sing | 1.48Å | 1.46Å | |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.40Å | |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N17 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.34Å | Aromatic |
| N17 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | N15 | sing | 1.46Å | 1.47Å | |
| N15 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.39Å | |
| O7 | C4 | sing | 1.36Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C2 | F9 | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| O29 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C27 | O29 | 123.8° | 120.0° |
| O28 | C27 | C23 | 115.3° | 120.1° |
| O29 | C27 | C23 | 120.9° | 120.0° |
| C27 | O29 | H16 | 109.5° | 117.0° |
| C27 | C23 | C24 | 120.3° | 120.2° |
| C27 | C23 | C22 | 119.7° | 120.1° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.0° | 119.8° |
| C23 | C24 | H13 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| C25 | C24 | H13 | 120.0° | 120.0° |
| C24 | C25 | H14 | 120.0° | 119.9° |
| C23 | C22 | C21 | 120.5° | 119.8° |
| C23 | C22 | H12 | 119.7° | 120.1° |
| C25 | C26 | C21 | 120.1° | 120.3° |
| C26 | C25 | H14 | 120.0° | 119.9° |
| C25 | C26 | H15 | 120.0° | 119.8° |
| C22 | C21 | C26 | 119.4° | 120.0° |
| C22 | C21 | O20 | 119.0° | 120.0° |
| C21 | C22 | H12 | 119.8° | 120.1° |
| C26 | C21 | O20 | 121.6° | 120.0° |
| C21 | C26 | H15 | 119.9° | 119.9° |
| C21 | O20 | C19 | 111.0° | 117.0° |
| O20 | C19 | C16 | 109.9° | 109.5° |
| O20 | C19 | H10 | 109.4° | 109.4° |
| O20 | C19 | H11 | 109.4° | 109.5° |
| C19 | C16 | N17 | 122.4° | 124.9° |
| C19 | C16 | N15 | 123.4° | 125.0° |
| C16 | C19 | H10 | 109.3° | 109.4° |
| C16 | C19 | H11 | 109.4° | 109.5° |
| N17 | C16 | N15 | 114.2° | 110.1° |
| C16 | N17 | C12 | 106.2° | 109.6° |
| C16 | N15 | C18 | 130.2° | 126.4° |
| C16 | N15 | C11 | 105.8° | 107.3° |
| N17 | C12 | C11 | 106.9° | 106.9° |
| N17 | C12 | C13 | 132.8° | 133.6° |
| C18 | N15 | C11 | 123.9° | 126.3° |
| N15 | C18 | H7 | 109.5° | 109.5° |
| N15 | C18 | H8 | 109.4° | 109.4° |
| N15 | C18 | H9 | 109.5° | 109.5° |
| N15 | C11 | C12 | 106.9° | 106.1° |
| N15 | C11 | C10 | 133.0° | 134.1° |
| C11 | C12 | C13 | 120.3° | 119.5° |
| C12 | C11 | C10 | 120.1° | 119.9° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C11 | C10 | C8 | 119.8° | 119.6° |
| C11 | C10 | H4 | 120.1° | 120.2° |
| C13 | C14 | C8 | 120.2° | 120.6° |
| C14 | C13 | H5 | 120.2° | 120.0° |
| C13 | C14 | H6 | 119.9° | 119.7° |
| C10 | C8 | C14 | 119.9° | 120.3° |
| C10 | C8 | O7 | 119.8° | 119.8° |
| C8 | C10 | H4 | 120.1° | 120.2° |
| C14 | C8 | O7 | 120.3° | 119.9° |
| C8 | C14 | H6 | 119.9° | 119.7° |
| C8 | O7 | C4 | 111.7° | 118.0° |
| O7 | C4 | C5 | 120.5° | 120.0° |
| O7 | C4 | C3 | 119.6° | 120.1° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.9° | 119.9° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | C1 | 118.8° | 120.0° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | H3 | 120.6° | 120.0° |
| C4 | C3 | C2 | 118.5° | 119.9° |
| C4 | C3 | H1 | 120.7° | 120.0° |
| C6 | C1 | C2 | 120.8° | 120.1° |
| C6 | C1 | CL1 | 119.0° | 120.0° |
| C1 | C6 | H3 | 120.6° | 120.0° |
| C3 | C2 | C1 | 121.5° | 120.0° |
| C3 | C2 | F9 | 119.0° | 120.0° |
| C2 | C3 | H1 | 120.7° | 120.1° |
| C2 | C1 | CL1 | 120.2° | 119.9° |
| C1 | C2 | F9 | 119.5° | 120.0° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C27 | O29 | C23 | 179.6° | 180.0° |
| O28 | C27 | C23 | C24 | 9.4° | 180.0° |
| O28 | C27 | C23 | C22 | 170.7° | 0.0° |
| O28 | C27 | O29 | H16 | 0.0° | 0.0° |
| O29 | C27 | C23 | C24 | 170.2° | 0.0° |
| O29 | C27 | C23 | C22 | 9.7° | 180.0° |
| C27 | C23 | C24 | C22 | 179.9° | 180.0° |
| C27 | C23 | C24 | C25 | 179.9° | 180.0° |
| C27 | C23 | C22 | C21 | 179.9° | 180.0° |
| C27 | C23 | C22 | H12 | 0.1° | 0.0° |
| C27 | C23 | C24 | H13 | 0.1° | 0.0° |
| C23 | C27 | O29 | H16 | 179.6° | 180.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C25 | C26 | H14 | 180.0° | 179.8° |
| C24 | C25 | C26 | C21 | 0.1° | 0.5° |
| C24 | C25 | C26 | H15 | 179.9° | 180.0° |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.0° | 0.2° |
| C23 | C22 | C21 | O20 | 179.9° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.1° | 0.5° |
| C25 | C26 | C21 | H15 | 180.0° | 179.5° |
| C25 | C26 | C21 | O20 | 179.9° | 179.8° |
| C26 | C25 | C24 | H13 | 180.0° | 179.8° |
| C22 | C21 | C26 | O20 | 179.9° | 179.7° |
| C22 | C21 | O20 | C19 | 168.9° | 179.9° |
| C22 | C21 | C26 | H15 | 179.9° | 180.0° |
| C26 | C21 | O20 | C19 | 11.3° | 0.3° |
| C26 | C21 | C22 | H12 | 180.0° | 179.8° |
| C21 | C26 | C25 | H14 | 179.9° | 179.7° |
| C21 | O20 | C19 | C16 | 91.7° | 180.0° |
| C21 | O20 | C19 | H10 | 148.2° | 60.1° |
| C21 | O20 | C19 | H11 | 28.3° | 60.0° |
| O20 | C21 | C22 | H12 | 0.1° | 0.1° |
| O20 | C21 | C26 | H15 | 0.1° | 0.3° |
| O20 | C19 | C16 | H10 | 120.1° | 119.9° |
| O20 | C19 | C16 | H11 | 120.1° | 120.0° |
| O20 | C19 | C16 | N17 | 137.4° | 90.0° |
| O20 | C19 | C16 | N15 | 42.4° | 90.0° |
| O20 | C19 | H10 | H11 | 119.8° | 120.0° |
| C19 | C16 | N17 | N15 | 179.9° | 180.0° |
| C19 | C16 | N17 | C12 | 179.8° | 180.0° |
| C19 | C16 | N15 | C18 | 0.1° | 0.0° |
| C19 | C16 | N15 | C11 | 179.8° | 180.0° |
| C16 | C19 | H10 | H11 | 119.8° | 120.0° |
| N17 | C16 | N15 | C18 | 180.0° | 180.0° |
| N17 | C16 | N15 | C11 | 0.1° | 0.0° |
| C16 | N17 | C12 | C11 | 0.0° | 0.0° |
| C16 | N17 | C12 | C13 | 179.9° | 180.0° |
| N17 | C16 | C19 | H10 | 102.5° | 150.1° |
| N17 | C16 | C19 | H11 | 17.4° | 30.0° |
| N15 | C16 | N17 | C12 | 0.0° | 0.0° |
| C16 | N15 | C18 | C11 | 179.9° | 179.9° |
| C16 | N15 | C11 | C12 | 0.1° | 0.0° |
| C16 | N15 | C11 | C10 | 179.9° | 180.0° |
| C16 | N15 | C18 | H7 | 180.0° | 90.0° |
| C16 | N15 | C18 | H8 | 60.0° | 30.0° |
| C16 | N15 | C18 | H9 | 60.0° | 149.9° |
| N15 | C16 | C19 | H10 | 77.6° | 29.9° |
| N15 | C16 | C19 | H11 | 162.5° | 150.0° |
| N17 | C12 | C11 | N15 | 0.0° | 0.0° |
| N17 | C12 | C11 | C13 | 180.0° | 180.0° |
| N17 | C12 | C11 | C10 | 180.0° | 180.0° |
| N17 | C12 | C13 | C14 | 179.9° | 179.8° |
| N17 | C12 | C13 | H5 | 0.1° | 0.0° |
| C18 | N15 | C11 | C12 | 180.0° | 180.0° |
| C18 | N15 | C11 | C10 | 0.0° | 0.1° |
| N15 | C18 | H7 | H8 | 120.0° | 120.0° |
| N15 | C18 | H7 | H9 | 120.0° | 120.1° |
| N15 | C18 | H8 | H9 | 120.0° | 120.0° |
| N15 | C11 | C12 | C10 | 180.0° | 179.9° |
| N15 | C11 | C12 | C13 | 180.0° | 180.0° |
| N15 | C11 | C10 | C8 | 180.0° | 180.0° |
| N15 | C11 | C10 | H4 | 0.0° | 0.1° |
| C11 | N15 | C18 | H7 | 0.1° | 90.0° |
| C11 | N15 | C18 | H8 | 119.9° | 150.0° |
| C11 | N15 | C18 | H9 | 120.1° | 30.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | C10 | C8 | 0.0° | 0.1° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | C8 | 0.1° | 0.5° |
| C12 | C13 | C14 | H6 | 179.9° | 180.0° |
| C11 | C10 | C8 | H4 | 180.0° | 179.9° |
| C11 | C10 | C8 | C14 | 0.0° | 0.3° |
| C11 | C10 | C8 | O7 | 179.8° | 180.0° |
| C13 | C14 | C8 | C10 | 0.1° | 0.5° |
| C13 | C14 | C8 | H6 | 180.0° | 179.5° |
| C13 | C14 | C8 | O7 | 179.9° | 179.8° |
| C10 | C8 | C14 | O7 | 179.8° | 179.7° |
| C10 | C8 | O7 | C4 | 112.5° | 90.2° |
| C10 | C8 | C14 | H6 | 179.9° | 180.0° |
| C14 | C8 | O7 | C4 | 67.7° | 90.1° |
| C14 | C8 | C10 | H4 | 180.0° | 179.8° |
| C8 | C14 | C13 | H5 | 180.0° | 179.8° |
| C8 | O7 | C4 | C5 | 37.9° | 179.4° |
| C8 | O7 | C4 | C3 | 142.3° | 0.6° |
| O7 | C8 | C10 | H4 | 0.2° | 0.1° |
| O7 | C8 | C14 | H6 | 0.1° | 0.3° |
| O7 | C4 | C5 | C3 | 179.8° | 180.0° |
| O7 | C4 | C5 | C6 | 180.0° | 179.7° |
| O7 | C4 | C3 | C2 | 180.0° | 180.0° |
| O7 | C4 | C3 | H1 | 0.0° | 0.0° |
| O7 | C4 | C5 | H2 | 0.0° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.6° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.1° | 0.6° |
| C5 | C6 | C1 | CL1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | F9 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.8° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | CL1 | 180.0° | 179.7° |
| C6 | C1 | C2 | F9 | 180.0° | 179.7° |
| C1 | C6 | C5 | H2 | 179.9° | 179.8° |
| C3 | C2 | C1 | F9 | 179.9° | 180.0° |
| C3 | C2 | C1 | CL1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| CL1 | C1 | C2 | F9 | 0.1° | 0.0° |
| CL1 | C1 | C6 | H3 | 0.0° | 0.3° |
| F9 | C2 | C3 | H1 | 0.0° | 0.1° |
| H2 | C5 | C6 | H3 | 0.2° | 0.3° |
| H5 | C13 | C14 | H6 | 0.1° | 0.3° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H13 | C24 | C25 | H14 | 0.0° | 0.0° |
| H14 | C25 | C26 | H15 | 0.0° | 0.2° |
