UTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C24 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O16 | sing | 1.36Å | 1.35Å | |
| O16 | C11 | sing | 1.36Å | 1.36Å | |
| N23 | C18 | trip | 1.14Å | 1.14Å | |
| C11 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C15 | sing | 1.43Å | 1.43Å | |
| C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| O8 | C3 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.40Å | 1.38Å | |
| C2 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.40Å | |
| C3 | C7 | sing | 1.42Å | 1.40Å | |
| N1 | C4 | sing | 1.35Å | 1.38Å | |
| C6 | F13 | sing | 1.35Å | 1.35Å | |
| C7 | C14 | doub | 1.35Å | 1.39Å | |
| C4 | O10 | doub | 1.22Å | 1.23Å | |
| C4 | N9 | sing | 1.35Å | 1.40Å | |
| C14 | N9 | sing | 1.37Å | 1.39Å | |
| C14 | C17 | sing | 1.51Å | 1.53Å | |
| F21 | C17 | sing | 1.40Å | 1.31Å | |
| F20 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F22 | sing | 1.40Å | 1.33Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C29 | C28 | 121.4° | 120.1° |
| C29 | C26 | C24 | 119.0° | 120.1° |
| C29 | C26 | H4 | 120.5° | 119.9° |
| C26 | C29 | H9 | 119.3° | 120.0° |
| C29 | C28 | C25 | 119.6° | 120.1° |
| C29 | C28 | H5 | 120.2° | 120.0° |
| C28 | C29 | H9 | 119.3° | 119.9° |
| C26 | C24 | C27 | 117.2° | 120.0° |
| C26 | C24 | C19 | 119.3° | 119.9° |
| C24 | C26 | H4 | 120.5° | 120.0° |
| C28 | C25 | C19 | 119.4° | 119.9° |
| C25 | C28 | H5 | 120.2° | 120.0° |
| C28 | C25 | H10 | 120.3° | 120.1° |
| C27 | C24 | C19 | 123.5° | 120.0° |
| C24 | C27 | H6 | 109.5° | 109.5° |
| C24 | C27 | H7 | 109.5° | 109.4° |
| C24 | C27 | H8 | 109.5° | 109.4° |
| C24 | C19 | C25 | 121.4° | 119.9° |
| C24 | C19 | O16 | 122.9° | 120.1° |
| C25 | C19 | O16 | 115.8° | 120.0° |
| C19 | C25 | H10 | 120.3° | 120.0° |
| C19 | O16 | C11 | 118.1° | 118.0° |
| O16 | C11 | C5 | 119.6° | 120.1° |
| O16 | C11 | C15 | 118.7° | 120.1° |
| N23 | C18 | C15 | 178.4° | 180.0° |
| C5 | C11 | C15 | 121.6° | 119.8° |
| C11 | C5 | C2 | 116.5° | 120.1° |
| C11 | C5 | H1 | 121.8° | 120.0° |
| C11 | C15 | C18 | 118.6° | 120.1° |
| C11 | C15 | C12 | 120.7° | 119.8° |
| C18 | C15 | C12 | 120.7° | 120.1° |
| C5 | C2 | N1 | 121.1° | 119.9° |
| C5 | C2 | C6 | 122.3° | 120.2° |
| C2 | C5 | H1 | 121.7° | 119.9° |
| C15 | C12 | C6 | 117.8° | 119.9° |
| C15 | C12 | H11 | 121.1° | 120.1° |
| O8 | C3 | N1 | 119.2° | 120.3° |
| O8 | C3 | C7 | 120.5° | 120.3° |
| N1 | C2 | C6 | 116.5° | 119.8° |
| C2 | N1 | C3 | 121.1° | 119.9° |
| C2 | N1 | C4 | 118.2° | 119.9° |
| C2 | C6 | C12 | 121.0° | 120.2° |
| C2 | C6 | F13 | 120.4° | 120.0° |
| C12 | C6 | F13 | 118.6° | 119.9° |
| C6 | C12 | H11 | 121.1° | 120.0° |
| N1 | C3 | C7 | 120.3° | 119.4° |
| C3 | N1 | C4 | 120.6° | 120.3° |
| C3 | C7 | C14 | 119.5° | 119.1° |
| C3 | C7 | H2 | 120.3° | 120.4° |
| N1 | C4 | O10 | 120.8° | 119.5° |
| N1 | C4 | N9 | 118.3° | 120.9° |
| C7 | C14 | N9 | 119.1° | 119.7° |
| C7 | C14 | C17 | 123.3° | 120.2° |
| C14 | C7 | H2 | 120.3° | 120.4° |
| O10 | C4 | N9 | 120.9° | 119.6° |
| C4 | N9 | C14 | 122.2° | 120.6° |
| C4 | N9 | H3 | 118.9° | 119.6° |
| N9 | C14 | C17 | 117.6° | 120.1° |
| C14 | N9 | H3 | 118.9° | 119.7° |
| C14 | C17 | F21 | 109.7° | 109.5° |
| C14 | C17 | F20 | 111.1° | 109.5° |
| C14 | C17 | F22 | 109.4° | 109.4° |
| F21 | C17 | F20 | 108.9° | 109.5° |
| F21 | C17 | F22 | 108.7° | 109.5° |
| F20 | C17 | F22 | 109.0° | 109.4° |
| H6 | C27 | H7 | 109.5° | 109.5° |
| H6 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C29 | C28 | H9 | 180.0° | 180.0° |
| C29 | C26 | C24 | H4 | 180.0° | 180.0° |
| C26 | C29 | C28 | C25 | 0.4° | 0.3° |
| C29 | C26 | C24 | C27 | 179.5° | 180.0° |
| C29 | C26 | C24 | C19 | 0.7° | 0.3° |
| C26 | C29 | C28 | H5 | 179.6° | 180.0° |
| C28 | C29 | C26 | C24 | 0.2° | 0.0° |
| C29 | C28 | C25 | H5 | 180.0° | 179.8° |
| C29 | C28 | C25 | C19 | 0.4° | 0.2° |
| C28 | C29 | C26 | H4 | 179.8° | 180.0° |
| C29 | C28 | C25 | H10 | 179.6° | 179.7° |
| C26 | C24 | C27 | C19 | 179.7° | 179.7° |
| C26 | C24 | C19 | C25 | 0.7° | 0.3° |
| C26 | C24 | C19 | O16 | 179.0° | 179.7° |
| C26 | C24 | C27 | H6 | 89.9° | 90.3° |
| C26 | C24 | C27 | H7 | 150.1° | 29.7° |
| C26 | C24 | C27 | H8 | 30.1° | 149.7° |
| C24 | C26 | C29 | H9 | 179.8° | 180.0° |
| C28 | C25 | C19 | C24 | 0.1° | 0.0° |
| C28 | C25 | C19 | H10 | 180.0° | 180.0° |
| C28 | C25 | C19 | O16 | 178.5° | 180.0° |
| C25 | C28 | C29 | H9 | 179.7° | 179.7° |
| C27 | C24 | C19 | C25 | 179.5° | 180.0° |
| C27 | C24 | C19 | O16 | 1.3° | 0.0° |
| C27 | C24 | C26 | H4 | 0.5° | 0.0° |
| C24 | C27 | H6 | H7 | 120.0° | 120.0° |
| C24 | C27 | H6 | H8 | 120.0° | 120.0° |
| C24 | C27 | H7 | H8 | 120.0° | 119.9° |
| C24 | C19 | C25 | O16 | 178.4° | 180.0° |
| C24 | C19 | O16 | C11 | 62.1° | 174.7° |
| C19 | C24 | C26 | H4 | 179.2° | 179.7° |
| C19 | C24 | C27 | H6 | 89.8° | 90.0° |
| C19 | C24 | C27 | H7 | 30.2° | 150.0° |
| C19 | C24 | C27 | H8 | 150.1° | 30.0° |
| C24 | C19 | C25 | H10 | 179.9° | 180.0° |
| C25 | C19 | O16 | C11 | 119.6° | 5.3° |
| C19 | C25 | C28 | H5 | 179.6° | 180.0° |
| C19 | O16 | C11 | C5 | 22.2° | 94.1° |
| C19 | O16 | C11 | C15 | 156.9° | 85.8° |
| O16 | C19 | C25 | H10 | 1.5° | 0.0° |
| O16 | C11 | C5 | C15 | 179.1° | 179.9° |
| O16 | C11 | C15 | C18 | 1.6° | 0.1° |
| O16 | C11 | C5 | C2 | 178.6° | 180.0° |
| O16 | C11 | C15 | C12 | 179.0° | 179.4° |
| O16 | C11 | C5 | H1 | 1.4° | 0.4° |
| N23 | C18 | C15 | C11 | 70.1° | 120.0° |
| N23 | C18 | C15 | C12 | 110.4° | 59.3° |
| C5 | C11 | C15 | C18 | 179.3° | 179.8° |
| C11 | C5 | C2 | H1 | 180.0° | 179.7° |
| C5 | C11 | C15 | C12 | 0.1° | 0.5° |
| C11 | C5 | C2 | N1 | 179.8° | 179.7° |
| C11 | C5 | C2 | C6 | 0.8° | 0.3° |
| C11 | C15 | C18 | C12 | 179.4° | 179.3° |
| C15 | C11 | C5 | C2 | 0.5° | 0.1° |
| C11 | C15 | C12 | C6 | 0.0° | 0.8° |
| C15 | C11 | C5 | H1 | 179.5° | 179.7° |
| C11 | C15 | C12 | H11 | 180.0° | 180.0° |
| C18 | C15 | C12 | C6 | 179.4° | 180.0° |
| C18 | C15 | C12 | H11 | 0.6° | 0.7° |
| C5 | C2 | N1 | C6 | 179.1° | 180.0° |
| C5 | C2 | C6 | C12 | 0.7° | 0.0° |
| C5 | C2 | N1 | C3 | 85.0° | 89.7° |
| C5 | C2 | N1 | C4 | 98.2° | 90.0° |
| C5 | C2 | C6 | F13 | 179.1° | 180.0° |
| C15 | C12 | C6 | C2 | 0.3° | 0.5° |
| C15 | C12 | C6 | H11 | 180.0° | 179.2° |
| C15 | C12 | C6 | F13 | 179.6° | 179.5° |
| O8 | C3 | N1 | C2 | 2.9° | 0.3° |
| O8 | C3 | N1 | C7 | 179.4° | 180.0° |
| O8 | C3 | N1 | C4 | 179.6° | 180.0° |
| O8 | C3 | C7 | C14 | 179.2° | 179.5° |
| O8 | C3 | C7 | H2 | 0.8° | 0.3° |
| N1 | C2 | C6 | C12 | 179.8° | 180.0° |
| C2 | N1 | C3 | C4 | 176.7° | 179.7° |
| C2 | N1 | C3 | C7 | 177.7° | 179.7° |
| N1 | C2 | C6 | F13 | 0.0° | 0.0° |
| C2 | N1 | C4 | O10 | 3.3° | 0.0° |
| C2 | N1 | C4 | N9 | 177.8° | 179.9° |
| N1 | C2 | C5 | H1 | 0.2° | 0.0° |
| C2 | C6 | C12 | F13 | 179.9° | 180.0° |
| C6 | C2 | N1 | C3 | 95.9° | 90.3° |
| C6 | C2 | N1 | C4 | 80.9° | 90.0° |
| C6 | C2 | C5 | H1 | 179.2° | 180.0° |
| C2 | C6 | C12 | H11 | 179.7° | 179.7° |
| N1 | C3 | C7 | C14 | 0.1° | 0.5° |
| C3 | N1 | C4 | O10 | 179.9° | 179.7° |
| C3 | N1 | C4 | N9 | 1.0° | 0.2° |
| N1 | C3 | C7 | H2 | 179.9° | 179.7° |
| C7 | C3 | N1 | C4 | 1.0° | 0.0° |
| C3 | C7 | C14 | H2 | 180.0° | 179.2° |
| C3 | C7 | C14 | N9 | 1.2° | 0.7° |
| C3 | C7 | C14 | C17 | 179.9° | 179.3° |
| N1 | C4 | O10 | N9 | 178.8° | 179.9° |
| N1 | C4 | N9 | C14 | 0.1° | 0.0° |
| N1 | C4 | N9 | H3 | 180.0° | 180.0° |
| F13 | C6 | C12 | H11 | 0.4° | 0.3° |
| C7 | C14 | N9 | C4 | 1.2° | 0.5° |
| C7 | C14 | N9 | C17 | 179.0° | 179.9° |
| C7 | C14 | C17 | F21 | 3.1° | 120.0° |
| C7 | C14 | C17 | F20 | 123.6° | 119.9° |
| C7 | C14 | C17 | F22 | 116.0° | 0.0° |
| C7 | C14 | N9 | H3 | 178.9° | 179.5° |
| O10 | C4 | N9 | C14 | 178.8° | 179.9° |
| O10 | C4 | N9 | H3 | 1.2° | 0.1° |
| C4 | N9 | C14 | H3 | 180.0° | 180.0° |
| C4 | N9 | C14 | C17 | 179.8° | 179.5° |
| N9 | C14 | C17 | F21 | 177.9° | 60.0° |
| N9 | C14 | C17 | F20 | 57.5° | 60.0° |
| N9 | C14 | C17 | F22 | 62.9° | 180.0° |
| N9 | C14 | C7 | H2 | 178.8° | 180.0° |
| C14 | C17 | F21 | F20 | 121.8° | 120.1° |
| C14 | C17 | F21 | F22 | 119.6° | 120.0° |
| C14 | C17 | F20 | F22 | 120.6° | 120.0° |
| C17 | C14 | C7 | H2 | 0.1° | 0.1° |
| C17 | C14 | N9 | H3 | 0.1° | 0.4° |
| F21 | C17 | F20 | F22 | 118.5° | 120.0° |
| H4 | C26 | C29 | H9 | 0.2° | 0.0° |
| H5 | C28 | C29 | H9 | 0.3° | 0.1° |
| H5 | C28 | C25 | H10 | 0.4° | 0.0° |
| H6 | C27 | H7 | H8 | 120.0° | 120.1° |
