UTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C17 | doub | 1.22Å | 1.26Å | |
| C18 | C17 | sing | 1.41Å | 1.39Å | |
| C18 | C19 | doub | 1.35Å | 1.41Å | |
| C17 | N3 | sing | 1.35Å | 1.40Å | |
| C21 | C19 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.36Å | 1.35Å | |
| N3 | N4 | sing | 1.40Å | 1.25Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| N20 | C2 | sing | 1.37Å | 1.34Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.33Å | |
| C7 | N6 | sing | 1.46Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C25 | sing | 1.43Å | 1.43Å | |
| F14 | C13 | sing | 1.35Å | 1.35Å | |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | N26 | trip | 1.14Å | 1.14Å | |
| F16 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C17 | C18 | 123.9° | 120.1° |
| O24 | C17 | N3 | 117.3° | 120.1° |
| C17 | C18 | C19 | 119.4° | 119.7° |
| C18 | C17 | N3 | 118.8° | 119.8° |
| C17 | C18 | H11 | 120.3° | 120.2° |
| C18 | C19 | C21 | 119.5° | 120.1° |
| C18 | C19 | N20 | 121.1° | 119.9° |
| C19 | C18 | H11 | 120.2° | 120.1° |
| C17 | N3 | N4 | 131.1° | 131.8° |
| C17 | N3 | C2 | 119.1° | 119.9° |
| C19 | C21 | C22 | 109.2° | 109.4° |
| C21 | C19 | N20 | 119.4° | 120.1° |
| C19 | C21 | H4 | 109.5° | 109.5° |
| C19 | C21 | H5 | 109.6° | 109.5° |
| C21 | C22 | C23 | 114.7° | 109.5° |
| C22 | C21 | H4 | 109.6° | 109.5° |
| C22 | C21 | H5 | 109.5° | 109.5° |
| C21 | C22 | H6 | 108.2° | 109.5° |
| C21 | C22 | H7 | 108.2° | 109.5° |
| C19 | N20 | C2 | 120.3° | 120.3° |
| C19 | N20 | H15 | 119.9° | 119.9° |
| N4 | N3 | C2 | 109.9° | 108.3° |
| N3 | N4 | C5 | 111.5° | 109.3° |
| N3 | C2 | N20 | 121.3° | 120.5° |
| N3 | C2 | C1 | 105.0° | 107.2° |
| N4 | C5 | C1 | 107.3° | 108.3° |
| N4 | C5 | N6 | 124.1° | 125.8° |
| C23 | C22 | H6 | 108.1° | 109.5° |
| C23 | C22 | H7 | 108.2° | 109.5° |
| C22 | C23 | H8 | 109.5° | 109.5° |
| C22 | C23 | H9 | 109.5° | 109.5° |
| C22 | C23 | H10 | 109.5° | 109.4° |
| N20 | C2 | C1 | 133.7° | 132.3° |
| C2 | N20 | H15 | 119.8° | 119.8° |
| C2 | C1 | C5 | 106.4° | 107.0° |
| C2 | C1 | C25 | 124.5° | 126.5° |
| C1 | C5 | N6 | 128.6° | 125.9° |
| C5 | C1 | C25 | 129.1° | 126.5° |
| C5 | N6 | C7 | 123.0° | 120.0° |
| C5 | N6 | H13 | 106.0° | 120.0° |
| N6 | C7 | C8 | 104.1° | 109.5° |
| N6 | C7 | H1 | 110.8° | 109.5° |
| N6 | C7 | H2 | 110.8° | 109.4° |
| C7 | N6 | H13 | 106.0° | 120.0° |
| C7 | C8 | C13 | 120.4° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | H1 | 110.8° | 109.5° |
| C8 | C7 | H2 | 110.8° | 109.5° |
| C1 | C25 | N26 | 177.2° | 179.9° |
| F14 | C13 | C8 | 120.2° | 120.0° |
| F14 | C13 | C12 | 118.9° | 120.0° |
| C13 | C8 | C9 | 119.6° | 120.0° |
| C8 | C13 | C12 | 120.9° | 120.0° |
| C8 | C9 | F16 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C13 | C12 | C11 | 118.2° | 120.0° |
| C13 | C12 | H14 | 120.9° | 120.0° |
| F16 | C9 | C10 | 118.6° | 120.0° |
| C9 | C10 | C11 | 118.2° | 120.0° |
| C9 | C10 | H3 | 120.9° | 120.0° |
| C12 | C11 | C10 | 122.3° | 120.0° |
| C12 | C11 | CL1 | 118.7° | 120.0° |
| C11 | C12 | H14 | 120.9° | 120.0° |
| C10 | C11 | CL1 | 118.9° | 120.0° |
| C11 | C10 | H3 | 120.9° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H10 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C17 | C18 | N3 | 179.0° | 180.0° |
| O24 | C17 | C18 | C19 | 178.7° | 179.9° |
| O24 | C17 | N3 | N4 | 0.1° | 0.0° |
| O24 | C17 | N3 | C2 | 178.4° | 179.7° |
| O24 | C17 | C18 | H11 | 1.4° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | C21 | 178.5° | 179.9° |
| C17 | C18 | C19 | N20 | 0.5° | 0.1° |
| C18 | C17 | N3 | N4 | 179.1° | 180.0° |
| C18 | C17 | N3 | C2 | 0.6° | 0.3° |
| C19 | C18 | C17 | N3 | 0.3° | 0.1° |
| C18 | C19 | C21 | N20 | 178.1° | 179.8° |
| C18 | C19 | C21 | C22 | 107.6° | 94.8° |
| C18 | C19 | N20 | C2 | 1.0° | 0.1° |
| C18 | C19 | C21 | H4 | 12.3° | 25.2° |
| C18 | C19 | C21 | H5 | 132.4° | 145.2° |
| C18 | C19 | N20 | H15 | 179.1° | 179.7° |
| C17 | N3 | N4 | C2 | 178.6° | 179.7° |
| C17 | N3 | N4 | C5 | 179.2° | 179.7° |
| C17 | N3 | C2 | N20 | 1.1° | 0.3° |
| C17 | N3 | C2 | C1 | 179.4° | 179.8° |
| N3 | C17 | C18 | H11 | 179.7° | 180.0° |
| C19 | C21 | C22 | H4 | 119.9° | 120.0° |
| C19 | C21 | C22 | H5 | 120.0° | 120.0° |
| C19 | C21 | C22 | C23 | 57.8° | 180.0° |
| C21 | C19 | N20 | C2 | 179.0° | 180.0° |
| C19 | C21 | H4 | H5 | 120.1° | 120.0° |
| C19 | C21 | C22 | H6 | 178.6° | 60.0° |
| C19 | C21 | C22 | H7 | 63.0° | 60.0° |
| C21 | C19 | C18 | H11 | 1.4° | 0.1° |
| C21 | C19 | N20 | H15 | 1.0° | 0.1° |
| C22 | C21 | C19 | N20 | 70.5° | 85.0° |
| C21 | C22 | C23 | H6 | 120.8° | 120.0° |
| C21 | C22 | C23 | H7 | 120.8° | 120.0° |
| C22 | C21 | H4 | H5 | 120.1° | 120.0° |
| C21 | C22 | H6 | H7 | 117.7° | 120.0° |
| C21 | C22 | C23 | H8 | 180.0° | 60.0° |
| C21 | C22 | C23 | H9 | 60.0° | 60.0° |
| C21 | C22 | C23 | H10 | 60.0° | 180.0° |
| C19 | N20 | C2 | N3 | 1.3° | 0.0° |
| C19 | N20 | C2 | H15 | 180.0° | 179.9° |
| C19 | N20 | C2 | C1 | 179.4° | 180.0° |
| N20 | C19 | C21 | H4 | 169.6° | 155.0° |
| N20 | C19 | C21 | H5 | 49.5° | 35.0° |
| N20 | C19 | C18 | H11 | 179.5° | 179.7° |
| N4 | N3 | C2 | N20 | 179.9° | 179.9° |
| N4 | N3 | C2 | C1 | 0.6° | 0.0° |
| N3 | N4 | C5 | C1 | 0.3° | 0.0° |
| N3 | N4 | C5 | N6 | 179.3° | 180.0° |
| C2 | N3 | N4 | C5 | 0.6° | 0.0° |
| N3 | C2 | N20 | C1 | 179.3° | 179.9° |
| N3 | C2 | C1 | C5 | 0.4° | 0.0° |
| N3 | C2 | C1 | C25 | 179.8° | 180.0° |
| N3 | C2 | N20 | H15 | 178.8° | 179.9° |
| N4 | C5 | C1 | C2 | 0.0° | 0.0° |
| N4 | C5 | C1 | N6 | 179.6° | 180.0° |
| N4 | C5 | N6 | C7 | 14.9° | 0.0° |
| N4 | C5 | C1 | C25 | 179.5° | 180.0° |
| N4 | C5 | N6 | H13 | 136.7° | 179.9° |
| C23 | C22 | C21 | H4 | 62.1° | 60.0° |
| C23 | C22 | C21 | H5 | 177.8° | 60.0° |
| C23 | C22 | H6 | H7 | 117.6° | 120.0° |
| C22 | C23 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | H8 | H10 | 120.0° | 120.0° |
| C22 | C23 | H9 | H10 | 120.0° | 120.0° |
| N20 | C2 | C1 | C5 | 179.8° | 180.0° |
| N20 | C2 | C1 | C25 | 0.8° | 0.1° |
| C2 | C1 | C5 | C25 | 179.4° | 180.0° |
| C2 | C1 | C5 | N6 | 179.6° | 180.0° |
| C2 | C1 | C25 | N26 | 15.2° | 42.9° |
| C1 | C2 | N20 | H15 | 0.6° | 0.1° |
| C1 | C5 | N6 | C7 | 164.7° | 180.0° |
| C5 | C1 | C25 | N26 | 165.5° | 137.1° |
| C1 | C5 | N6 | H13 | 42.8° | 0.0° |
| C5 | N6 | C7 | H13 | 121.9° | 179.9° |
| C5 | N6 | C7 | C8 | 146.1° | 180.0° |
| N6 | C5 | C1 | C25 | 0.9° | 0.0° |
| C5 | N6 | C7 | H1 | 94.8° | 60.0° |
| C5 | N6 | C7 | H2 | 26.9° | 60.0° |
| N6 | C7 | C8 | H1 | 119.1° | 120.0° |
| N6 | C7 | C8 | H2 | 119.2° | 120.0° |
| N6 | C7 | C8 | C13 | 100.1° | 90.0° |
| N6 | C7 | C8 | C9 | 77.3° | 90.3° |
| N6 | C7 | H1 | H2 | 122.5° | 120.0° |
| C7 | C8 | C13 | F14 | 2.2° | 0.0° |
| C7 | C8 | C13 | C9 | 177.4° | 179.7° |
| C7 | C8 | C13 | C12 | 177.2° | 180.0° |
| C7 | C8 | C9 | F16 | 2.5° | 0.0° |
| C7 | C8 | C9 | C10 | 177.4° | 180.0° |
| C8 | C7 | H1 | H2 | 122.5° | 120.0° |
| C8 | C7 | N6 | H13 | 24.2° | 0.1° |
| F14 | C13 | C8 | C12 | 179.4° | 180.0° |
| F14 | C13 | C8 | C9 | 179.7° | 179.7° |
| F14 | C13 | C12 | C11 | 179.0° | 179.9° |
| F14 | C13 | C12 | H14 | 1.0° | 0.0° |
| C13 | C8 | C9 | F16 | 180.0° | 179.7° |
| C13 | C8 | C9 | C10 | 0.0° | 0.4° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C8 | C7 | H1 | 19.1° | 150.0° |
| C13 | C8 | C7 | H2 | 140.8° | 30.0° |
| C8 | C13 | C12 | H14 | 179.5° | 180.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.3° |
| C8 | C9 | F16 | C10 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C9 | C8 | C7 | H1 | 163.5° | 29.7° |
| C9 | C8 | C7 | H2 | 41.8° | 149.7° |
| C8 | C9 | C10 | H3 | 179.2° | 179.7° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.3° | 0.4° |
| C13 | C12 | C11 | CL1 | 178.3° | 179.7° |
| F16 | C9 | C10 | C11 | 179.1° | 180.0° |
| F16 | C9 | C10 | H3 | 0.8° | 0.3° |
| C9 | C10 | C11 | C12 | 1.5° | 0.3° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C9 | C10 | C11 | CL1 | 178.1° | 179.7° |
| C12 | C11 | C10 | CL1 | 179.6° | 180.0° |
| C12 | C11 | C10 | H3 | 178.5° | 180.0° |
| C10 | C11 | C12 | H14 | 178.7° | 179.7° |
| CL1 | C11 | C10 | H3 | 1.8° | 0.0° |
| CL1 | C11 | C12 | H14 | 1.7° | 0.3° |
| H1 | C7 | N6 | H13 | 143.4° | 120.0° |
| H2 | C7 | N6 | H13 | 94.9° | 120.1° |
| H4 | C21 | C22 | H6 | 58.6° | 60.0° |
| H4 | C21 | C22 | H7 | 177.1° | 180.0° |
| H5 | C21 | C22 | H6 | 61.5° | 180.0° |
| H5 | C21 | C22 | H7 | 57.0° | 60.0° |
| H6 | C22 | C23 | H8 | 59.3° | 180.0° |
| H6 | C22 | C23 | H9 | 179.2° | 60.0° |
| H6 | C22 | C23 | H10 | 60.8° | 60.0° |
| H7 | C22 | C23 | H8 | 59.2° | 60.0° |
| H7 | C22 | C23 | H9 | 60.8° | 180.0° |
| H7 | C22 | C23 | H10 | 179.2° | 60.0° |
| H8 | C23 | H9 | H10 | 120.0° | 120.0° |
