UGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N20 | sing | 1.46Å | 1.45Å | |
| N20 | C19 | sing | 1.35Å | 1.31Å | Aromatic |
| N20 | N21 | sing | 1.40Å | 1.32Å | Aromatic |
| C19 | C23 | doub | 1.36Å | 1.42Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | O16 | sing | 1.43Å | 1.40Å | |
| C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.54Å | |
| O16 | C26 | sing | 1.36Å | 1.40Å | |
| C22 | C17 | sing | 1.51Å | 1.53Å | |
| C26 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| F3 | C4 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| C27 | C28 | doub | 1.41Å | 1.43Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | C29 | sing | 1.42Å | 1.36Å | Aromatic |
| C28 | N33 | sing | 1.34Å | 1.34Å | Aromatic |
| C29 | C30 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | N14 | sing | 1.40Å | 1.45Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| N33 | C32 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | N14 | sing | 1.38Å | 1.35Å | |
| C30 | C31 | doub | 1.39Å | 1.32Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.45Å | |
| C8 | O2 | sing | 1.36Å | 1.40Å | |
| C32 | C31 | sing | 1.39Å | 1.45Å | Aromatic |
| C31 | N12 | sing | 1.39Å | 1.31Å | |
| C13 | N12 | sing | 1.35Å | 1.35Å | |
| C13 | O10 | doub | 1.22Å | 1.19Å | |
| N12 | C11 | sing | 1.47Å | 1.45Å | |
| O2 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N20 | C19 | 124.7° | 125.9° |
| C18 | N20 | N21 | 124.6° | 125.9° |
| N20 | C18 | H18 | 109.5° | 109.4° |
| N20 | C18 | H19 | 109.4° | 109.5° |
| N20 | C18 | H20 | 109.4° | 109.5° |
| C19 | N20 | N21 | 110.7° | 108.2° |
| N20 | C19 | C23 | 107.2° | 107.6° |
| N20 | C19 | H11 | 126.4° | 126.2° |
| N20 | N21 | C22 | 110.3° | 108.6° |
| C19 | C23 | C22 | 104.4° | 107.6° |
| C19 | C23 | C25 | 125.7° | 126.3° |
| C23 | C19 | H11 | 126.4° | 126.1° |
| N21 | C22 | C23 | 107.3° | 108.1° |
| N21 | C22 | C17 | 124.5° | 126.0° |
| C15 | O16 | C26 | 114.3° | 117.0° |
| O16 | C15 | H8 | 109.5° | 109.5° |
| O16 | C15 | H9 | 109.5° | 109.5° |
| O16 | C15 | H10 | 109.4° | 109.5° |
| C22 | C23 | C25 | 129.9° | 126.2° |
| C23 | C22 | C17 | 128.2° | 126.0° |
| C23 | C25 | C26 | 119.1° | 119.8° |
| C23 | C25 | C24 | 121.4° | 119.8° |
| O16 | C26 | C25 | 120.6° | 119.6° |
| O16 | C26 | C27 | 119.3° | 119.6° |
| C22 | C17 | H15 | 109.5° | 109.5° |
| C22 | C17 | H16 | 109.5° | 109.5° |
| C22 | C17 | H17 | 109.4° | 109.5° |
| C25 | C26 | C27 | 120.1° | 120.8° |
| C26 | C25 | C24 | 119.4° | 120.3° |
| C26 | C27 | C28 | 120.4° | 120.1° |
| C26 | C27 | H13 | 119.8° | 120.0° |
| C25 | C24 | C29 | 120.7° | 119.6° |
| C25 | C24 | H12 | 119.7° | 120.2° |
| F3 | C4 | C5 | 120.4° | 120.4° |
| F3 | C4 | C9 | 120.4° | 120.5° |
| C4 | C5 | N6 | 120.2° | 120.9° |
| C5 | C4 | C9 | 119.2° | 119.1° |
| C4 | C5 | H21 | 119.9° | 119.6° |
| C5 | N6 | C7 | 122.0° | 122.0° |
| N6 | C5 | H21 | 119.9° | 119.5° |
| C27 | C28 | C29 | 120.4° | 119.3° |
| C27 | C28 | N33 | 117.6° | 120.7° |
| C28 | C27 | H13 | 119.7° | 119.9° |
| C24 | C29 | C28 | 119.0° | 119.9° |
| C24 | C29 | C30 | 124.9° | 121.4° |
| C29 | C24 | H12 | 119.6° | 120.2° |
| C4 | C9 | N14 | 121.2° | 120.9° |
| C4 | C9 | C8 | 119.2° | 118.3° |
| N6 | C7 | C8 | 121.4° | 120.8° |
| N6 | C7 | H4 | 119.3° | 119.6° |
| C29 | C28 | N33 | 122.0° | 120.0° |
| C28 | C29 | C30 | 116.1° | 118.7° |
| C28 | N33 | C32 | 124.1° | 122.0° |
| C29 | C30 | N14 | 134.2° | 134.5° |
| C29 | C30 | C31 | 119.2° | 118.2° |
| N14 | C9 | C8 | 119.6° | 120.8° |
| C9 | N14 | C30 | 121.1° | 125.8° |
| C9 | N14 | C13 | 132.7° | 125.7° |
| C9 | C8 | C7 | 118.0° | 119.0° |
| C9 | C8 | O2 | 120.7° | 120.5° |
| N33 | C32 | C31 | 117.5° | 121.5° |
| N33 | C32 | H14 | 121.2° | 119.3° |
| C7 | C8 | O2 | 121.3° | 120.5° |
| C8 | C7 | H4 | 119.3° | 119.6° |
| N14 | C30 | C31 | 106.5° | 107.2° |
| C30 | N14 | C13 | 106.2° | 108.4° |
| C30 | C31 | C32 | 121.0° | 119.5° |
| C30 | C31 | N12 | 114.0° | 106.7° |
| N14 | C13 | N12 | 106.3° | 109.4° |
| N14 | C13 | O10 | 137.5° | 125.3° |
| C8 | O2 | C1 | 114.2° | 117.0° |
| C32 | C31 | N12 | 125.0° | 133.8° |
| C31 | C32 | H14 | 121.2° | 119.2° |
| C31 | N12 | C13 | 107.0° | 108.3° |
| C31 | N12 | C11 | 126.6° | 125.9° |
| N12 | C13 | O10 | 116.2° | 125.3° |
| C13 | N12 | C11 | 126.4° | 125.9° |
| N12 | C11 | H5 | 109.5° | 109.5° |
| N12 | C11 | H6 | 109.5° | 109.5° |
| N12 | C11 | H7 | 109.5° | 109.5° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H15 | C17 | H17 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
| H18 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N20 | C19 | N21 | 179.8° | 180.0° |
| C18 | N20 | C19 | C23 | 179.9° | 180.0° |
| C18 | N20 | N21 | C22 | 179.9° | 179.7° |
| C18 | N20 | C19 | H11 | 0.0° | 0.3° |
| N20 | C18 | H18 | H19 | 120.0° | 120.0° |
| N20 | C18 | H18 | H20 | 120.0° | 120.0° |
| N20 | C18 | H19 | H20 | 120.0° | 120.0° |
| N20 | C19 | C23 | H11 | 180.0° | 179.7° |
| C19 | N20 | N21 | C22 | 0.2° | 0.3° |
| N20 | C19 | C23 | C22 | 0.1° | 0.3° |
| N20 | C19 | C23 | C25 | 179.9° | 179.7° |
| C19 | N20 | C18 | H18 | 179.8° | 90.1° |
| C19 | N20 | C18 | H19 | 59.8° | 150.0° |
| C19 | N20 | C18 | H20 | 60.2° | 30.0° |
| N21 | N20 | C19 | C23 | 0.2° | 0.0° |
| N20 | N21 | C22 | C23 | 0.1° | 0.5° |
| N20 | N21 | C22 | C17 | 179.9° | 180.0° |
| N21 | N20 | C19 | H11 | 179.8° | 179.7° |
| N21 | N20 | C18 | H18 | 0.0° | 90.0° |
| N21 | N20 | C18 | H19 | 120.0° | 30.0° |
| N21 | N20 | C18 | H20 | 120.0° | 150.0° |
| C19 | C23 | C22 | N21 | 0.0° | 0.5° |
| C19 | C23 | C22 | C25 | 179.8° | 180.0° |
| C19 | C23 | C22 | C17 | 180.0° | 180.0° |
| C19 | C23 | C25 | C26 | 36.4° | 114.9° |
| C19 | C23 | C25 | C24 | 142.5° | 65.0° |
| N21 | C22 | C23 | C17 | 180.0° | 179.6° |
| N21 | C22 | C23 | C25 | 179.8° | 179.5° |
| N21 | C22 | C17 | H15 | 0.0° | 89.5° |
| N21 | C22 | C17 | H16 | 120.0° | 30.5° |
| N21 | C22 | C17 | H17 | 120.0° | 150.6° |
| C15 | O16 | C26 | C25 | 151.7° | 180.0° |
| C15 | O16 | C26 | C27 | 28.8° | 0.0° |
| O16 | C15 | H8 | H9 | 120.0° | 120.0° |
| O16 | C15 | H8 | H10 | 120.0° | 120.1° |
| O16 | C15 | H9 | H10 | 120.0° | 120.1° |
| C22 | C23 | C25 | C26 | 143.9° | 65.1° |
| C22 | C23 | C25 | C24 | 37.2° | 115.0° |
| C22 | C23 | C19 | H11 | 179.9° | 180.0° |
| C23 | C22 | C17 | H15 | 180.0° | 90.1° |
| C23 | C22 | C17 | H16 | 60.0° | 150.0° |
| C23 | C22 | C17 | H17 | 60.0° | 29.9° |
| C23 | C25 | C26 | O16 | 0.9° | 0.0° |
| C25 | C23 | C22 | C17 | 0.2° | 0.1° |
| C23 | C25 | C26 | C24 | 178.9° | 180.0° |
| C23 | C25 | C26 | C27 | 179.7° | 180.0° |
| C23 | C25 | C24 | C29 | 179.6° | 180.0° |
| C25 | C23 | C19 | H11 | 0.1° | 0.0° |
| C23 | C25 | C24 | H12 | 0.4° | 0.1° |
| O16 | C26 | C25 | C27 | 179.4° | 180.0° |
| O16 | C26 | C25 | C24 | 179.8° | 180.0° |
| O16 | C26 | C27 | C28 | 179.9° | 180.0° |
| C26 | O16 | C15 | H8 | 180.0° | 60.1° |
| C26 | O16 | C15 | H9 | 60.0° | 180.0° |
| C26 | O16 | C15 | H10 | 60.0° | 60.0° |
| O16 | C26 | C27 | H13 | 0.1° | 0.1° |
| C22 | C17 | H15 | H16 | 120.0° | 120.0° |
| C22 | C17 | H15 | H17 | 120.0° | 120.0° |
| C22 | C17 | H16 | H17 | 120.0° | 120.1° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C26 | C25 | C24 | C29 | 0.7° | 0.0° |
| C26 | C25 | C24 | H12 | 179.3° | 179.9° |
| C25 | C26 | C27 | H13 | 179.6° | 180.0° |
| C27 | C26 | C25 | C24 | 0.7° | 0.0° |
| C26 | C27 | C28 | H13 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | N33 | 179.9° | 179.9° |
| C25 | C24 | C29 | H12 | 180.0° | 179.9° |
| C25 | C24 | C29 | C28 | 0.3° | 0.0° |
| C25 | C24 | C29 | C30 | 179.7° | 180.0° |
| F3 | C4 | C5 | C9 | 179.7° | 180.0° |
| F3 | C4 | C5 | N6 | 179.9° | 180.0° |
| F3 | C4 | C9 | N14 | 1.1° | 0.0° |
| F3 | C4 | C9 | C8 | 179.5° | 180.0° |
| F3 | C4 | C5 | H21 | 0.0° | 0.0° |
| C4 | C5 | N6 | H21 | 180.0° | 180.0° |
| C4 | C5 | N6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | N14 | 179.3° | 180.0° |
| C5 | C4 | C9 | C8 | 0.9° | 0.0° |
| N6 | C5 | C4 | C9 | 0.4° | 0.0° |
| C5 | N6 | C7 | C8 | 0.2° | 0.1° |
| C5 | N6 | C7 | H4 | 179.8° | 179.9° |
| C27 | C28 | C29 | C24 | 0.0° | 0.0° |
| C27 | C28 | C29 | N33 | 179.9° | 179.9° |
| C27 | C28 | C29 | C30 | 180.0° | 180.0° |
| C27 | C28 | N33 | C32 | 180.0° | 179.8° |
| C24 | C29 | C28 | C30 | 180.0° | 180.0° |
| C24 | C29 | C28 | N33 | 179.9° | 179.9° |
| C24 | C29 | C30 | N14 | 0.2° | 0.0° |
| C24 | C29 | C30 | C31 | 179.8° | 179.8° |
| C4 | C9 | N14 | C8 | 178.4° | 180.0° |
| C4 | C9 | C8 | C7 | 0.8° | 0.0° |
| C4 | C9 | N14 | C30 | 89.8° | 89.9° |
| C4 | C9 | N14 | C13 | 91.3° | 90.0° |
| C4 | C9 | C8 | O2 | 179.6° | 180.0° |
| C9 | C4 | C5 | H21 | 179.6° | 180.0° |
| N6 | C7 | C8 | C9 | 0.3° | 0.0° |
| N6 | C7 | C8 | H4 | 180.0° | 179.9° |
| N6 | C7 | C8 | O2 | 179.9° | 179.9° |
| C7 | N6 | C5 | H21 | 179.9° | 180.0° |
| C29 | C28 | N33 | C32 | 0.0° | 0.1° |
| C28 | C29 | C30 | N14 | 179.8° | 180.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.2° |
| C28 | C29 | C24 | H12 | 179.7° | 179.9° |
| C29 | C28 | C27 | H13 | 180.0° | 180.0° |
| N33 | C28 | C29 | C30 | 0.1° | 0.1° |
| C28 | N33 | C32 | C31 | 0.1° | 0.2° |
| N33 | C28 | C27 | H13 | 0.1° | 0.1° |
| C28 | N33 | C32 | H14 | 179.8° | 179.9° |
| C29 | C30 | N14 | C9 | 0.8° | 0.1° |
| C29 | C30 | N14 | C31 | 179.6° | 179.9° |
| C29 | C30 | N14 | C13 | 179.9° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.1° |
| C29 | C30 | C31 | N12 | 179.9° | 179.8° |
| C30 | C29 | C24 | H12 | 0.3° | 0.1° |
| N14 | C9 | C8 | C7 | 179.2° | 180.0° |
| C9 | N14 | C30 | C13 | 179.1° | 180.0° |
| C9 | N14 | C30 | C31 | 179.7° | 179.8° |
| N14 | C9 | C8 | O2 | 1.2° | 0.1° |
| C9 | N14 | C13 | N12 | 179.4° | 180.0° |
| C9 | N14 | C13 | O10 | 1.1° | 0.2° |
| C9 | C8 | C7 | O2 | 179.5° | 180.0° |
| C8 | C9 | N14 | C30 | 91.8° | 90.0° |
| C8 | C9 | N14 | C13 | 87.1° | 90.0° |
| C9 | C8 | O2 | C1 | 153.6° | 180.0° |
| C9 | C8 | C7 | H4 | 179.7° | 179.9° |
| N33 | C32 | C31 | C30 | 0.3° | 0.1° |
| N33 | C32 | C31 | H14 | 180.0° | 179.9° |
| N33 | C32 | C31 | N12 | 179.8° | 179.6° |
| C7 | C8 | O2 | C1 | 26.0° | 0.0° |
| N14 | C30 | C31 | C32 | 180.0° | 180.0° |
| N14 | C30 | C31 | N12 | 0.5° | 0.3° |
| C30 | N14 | C13 | N12 | 0.4° | 0.0° |
| C30 | N14 | C13 | O10 | 179.9° | 179.8° |
| C31 | C30 | N14 | C13 | 0.5° | 0.2° |
| C30 | C31 | C32 | N12 | 179.5° | 179.6° |
| C30 | C31 | N12 | C13 | 0.2° | 0.3° |
| C30 | C31 | N12 | C11 | 179.8° | 179.7° |
| C30 | C31 | C32 | H14 | 179.7° | 180.0° |
| N14 | C13 | N12 | C31 | 0.2° | 0.2° |
| N14 | C13 | N12 | O10 | 179.6° | 179.8° |
| N14 | C13 | N12 | C11 | 179.9° | 179.8° |
| C8 | O2 | C1 | H1 | 180.0° | 60.1° |
| C8 | O2 | C1 | H2 | 60.0° | 59.9° |
| C8 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C8 | C7 | H4 | 0.2° | 0.1° |
| C32 | C31 | N12 | C13 | 179.7° | 180.0° |
| C32 | C31 | N12 | C11 | 0.3° | 0.0° |
| C31 | N12 | C13 | C11 | 180.0° | 180.0° |
| C31 | N12 | C13 | O10 | 179.8° | 180.0° |
| C31 | N12 | C11 | H5 | 180.0° | 180.0° |
| C31 | N12 | C11 | H6 | 60.0° | 60.0° |
| C31 | N12 | C11 | H7 | 60.0° | 60.0° |
| N12 | C31 | C32 | H14 | 0.2° | 0.4° |
| C13 | N12 | C11 | H5 | 0.0° | 0.0° |
| C13 | N12 | C11 | H6 | 120.0° | 120.1° |
| C13 | N12 | C11 | H7 | 120.0° | 119.9° |
| O10 | C13 | N12 | C11 | 0.2° | 0.0° |
| N12 | C11 | H5 | H6 | 120.0° | 120.0° |
| N12 | C11 | H5 | H7 | 120.0° | 120.0° |
| N12 | C11 | H6 | H7 | 120.0° | 120.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C11 | H6 | H7 | 120.0° | 119.9° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
