U41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL26 | C25 | sing | 1.74Å | 1.72Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C2 | sing | 1.48Å | 1.48Å | |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C4 | sing | 1.55Å | 1.54Å | |
| C7 | C6 | sing | 1.55Å | 1.56Å | |
| C4 | C8 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.56Å | |
| C8 | C6 | sing | 1.54Å | 1.56Å | |
| C6 | C5 | sing | 1.55Å | 1.55Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| N13 | C11 | sing | 1.35Å | 1.36Å | |
| N13 | C14 | sing | 1.40Å | 1.40Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.34Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL26 | C25 | C24 | 120.5° | 119.9° |
| CL26 | C25 | C27 | 118.7° | 119.9° |
| C24 | C25 | C27 | 120.8° | 120.2° |
| C25 | C24 | C23 | 119.9° | 120.2° |
| C25 | C24 | H12 | 120.0° | 119.9° |
| C25 | C27 | C21 | 119.5° | 119.8° |
| C25 | C27 | H13 | 120.2° | 120.1° |
| C24 | C23 | C22 | 120.0° | 120.2° |
| C24 | C23 | H11 | 120.0° | 119.9° |
| C23 | C24 | H12 | 120.0° | 119.9° |
| C27 | C21 | C22 | 119.6° | 119.7° |
| C27 | C21 | C2 | 119.4° | 120.1° |
| C21 | C27 | H13 | 120.3° | 120.1° |
| C23 | C22 | C21 | 120.1° | 119.9° |
| C22 | C23 | H11 | 120.0° | 119.9° |
| C23 | C22 | H20 | 120.0° | 120.1° |
| C22 | C21 | C2 | 121.0° | 120.2° |
| C21 | C22 | H20 | 119.9° | 120.0° |
| C21 | C2 | N3 | 118.0° | 120.0° |
| C21 | C2 | O1 | 119.5° | 120.0° |
| C2 | N3 | C4 | 122.7° | 120.0° |
| N3 | C2 | O1 | 122.4° | 120.0° |
| C2 | N3 | H14 | 118.7° | 120.0° |
| N3 | C4 | C7 | 126.0° | 129.9° |
| N3 | C4 | C8 | 128.3° | 129.0° |
| N3 | C4 | C5 | 130.4° | 129.1° |
| C4 | N3 | H14 | 118.7° | 120.0° |
| C4 | C7 | C6 | 76.7° | 78.6° |
| C7 | C4 | C8 | 86.2° | 84.5° |
| C7 | C4 | C5 | 85.6° | 83.3° |
| C4 | C7 | H3 | 116.9° | 115.0° |
| C4 | C7 | H4 | 116.9° | 115.1° |
| C7 | C6 | C8 | 85.2° | 84.5° |
| C7 | C6 | C5 | 85.2° | 83.3° |
| C7 | C6 | C9 | 128.2° | 129.1° |
| C6 | C7 | H3 | 116.9° | 114.9° |
| C6 | C7 | H4 | 116.9° | 115.0° |
| C8 | C4 | C5 | 85.5° | 84.5° |
| C4 | C8 | C6 | 76.7° | 78.9° |
| C4 | C8 | H5 | 116.9° | 114.9° |
| C4 | C8 | H6 | 116.9° | 115.0° |
| C4 | C5 | C6 | 76.8° | 78.6° |
| C4 | C5 | H1 | 116.9° | 115.0° |
| C4 | C5 | H2 | 116.9° | 114.9° |
| C8 | C6 | C5 | 85.6° | 84.5° |
| C8 | C6 | C9 | 130.0° | 129.8° |
| C6 | C8 | H5 | 116.9° | 114.9° |
| C6 | C8 | H6 | 116.9° | 115.0° |
| C5 | C6 | C9 | 127.3° | 129.1° |
| C6 | C5 | H1 | 116.9° | 115.0° |
| C6 | C5 | H2 | 116.9° | 115.0° |
| C6 | C9 | C10 | 111.7° | 109.5° |
| C6 | C9 | C11 | 109.5° | 109.5° |
| C6 | C9 | H15 | 108.7° | 109.4° |
| C10 | C9 | C11 | 109.6° | 109.5° |
| C10 | C9 | H15 | 108.4° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.4° |
| C9 | C10 | H17 | 109.4° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.4° |
| C9 | C11 | N13 | 117.0° | 120.0° |
| C9 | C11 | O12 | 119.6° | 120.1° |
| C11 | C9 | H15 | 108.9° | 109.5° |
| C11 | N13 | C14 | 128.5° | 120.0° |
| N13 | C11 | O12 | 123.4° | 120.0° |
| C11 | N13 | H7 | 115.8° | 120.0° |
| N13 | C14 | C15 | 115.4° | 120.1° |
| N13 | C14 | C20 | 125.8° | 120.0° |
| C14 | N13 | H7 | 115.8° | 120.0° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C15 | C14 | C20 | 118.7° | 119.9° |
| C14 | C15 | H8 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H8 | 119.7° | 120.1° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| C14 | C20 | C19 | 120.0° | 120.0° |
| C14 | C20 | H19 | 120.0° | 120.0° |
| C16 | C17 | C19 | 120.3° | 120.1° |
| C16 | C17 | F18 | 119.6° | 120.0° |
| C17 | C16 | H9 | 120.0° | 120.0° |
| C20 | C19 | C17 | 120.3° | 120.0° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C19 | C20 | H19 | 120.0° | 120.0° |
| C19 | C17 | F18 | 120.0° | 119.9° |
| C17 | C19 | H10 | 119.8° | 120.0° |
| H1 | C5 | H2 | 109.5° | 113.8° |
| H3 | C7 | H4 | 109.5° | 113.8° |
| H5 | C8 | H6 | 109.4° | 113.8° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL26 | C25 | C24 | C27 | 179.7° | 179.7° |
| CL26 | C25 | C24 | C23 | 179.0° | 180.0° |
| CL26 | C25 | C27 | C21 | 179.4° | 179.7° |
| CL26 | C25 | C24 | H12 | 1.0° | 0.6° |
| CL26 | C25 | C27 | H13 | 0.6° | 0.3° |
| C25 | C24 | C23 | H12 | 180.0° | 179.4° |
| C24 | C25 | C27 | C21 | 0.2° | 0.0° |
| C25 | C24 | C23 | C22 | 0.7° | 0.6° |
| C25 | C24 | C23 | H11 | 179.3° | 180.0° |
| C24 | C25 | C27 | H13 | 179.8° | 180.0° |
| C27 | C25 | C24 | C23 | 0.7° | 0.3° |
| C25 | C27 | C21 | H13 | 180.0° | 180.0° |
| C25 | C27 | C21 | C22 | 0.2° | 0.0° |
| C25 | C27 | C21 | C2 | 178.9° | 179.8° |
| C27 | C25 | C24 | H12 | 179.3° | 179.7° |
| C24 | C23 | C22 | H11 | 180.0° | 179.4° |
| C24 | C23 | C22 | C21 | 0.3° | 0.6° |
| C24 | C23 | C22 | H20 | 179.7° | 179.4° |
| C27 | C21 | C22 | C23 | 0.2° | 0.3° |
| C27 | C21 | C22 | C2 | 178.7° | 179.8° |
| C27 | C21 | C2 | N3 | 42.0° | 0.1° |
| C27 | C21 | C2 | O1 | 136.0° | 179.7° |
| C27 | C21 | C22 | H20 | 179.8° | 179.7° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | C2 | 178.9° | 179.9° |
| C22 | C23 | C24 | H12 | 179.3° | 180.0° |
| C22 | C21 | C2 | N3 | 139.3° | 179.7° |
| C22 | C21 | C2 | O1 | 42.7° | 0.1° |
| C21 | C22 | C23 | H11 | 179.7° | 180.0° |
| C22 | C21 | C27 | H13 | 179.8° | 180.0° |
| C21 | C2 | N3 | O1 | 177.9° | 179.7° |
| C21 | C2 | N3 | C4 | 178.3° | 179.7° |
| C2 | C21 | C27 | H13 | 1.1° | 0.3° |
| C21 | C2 | N3 | H14 | 1.7° | 0.3° |
| C2 | C21 | C22 | H20 | 1.1° | 0.1° |
| C2 | N3 | C4 | H14 | 180.0° | 180.0° |
| C2 | N3 | C4 | C7 | 97.1° | 58.9° |
| C2 | N3 | C4 | C8 | 145.0° | 179.9° |
| C2 | N3 | C4 | C5 | 22.4° | 60.1° |
| C4 | N3 | C2 | O1 | 0.3° | 0.0° |
| N3 | C4 | C7 | C8 | 135.9° | 138.1° |
| N3 | C4 | C7 | C5 | 138.3° | 136.9° |
| N3 | C4 | C7 | C6 | 178.8° | 179.8° |
| N3 | C4 | C8 | C5 | 139.9° | 137.5° |
| N3 | C4 | C8 | C6 | 177.4° | 179.4° |
| N3 | C4 | C5 | C6 | 178.6° | 179.2° |
| N3 | C4 | C5 | H1 | 67.7° | 66.7° |
| N3 | C4 | C5 | H2 | 64.9° | 68.3° |
| N3 | C4 | C7 | H3 | 67.6° | 67.8° |
| N3 | C4 | C7 | H4 | 65.1° | 67.4° |
| N3 | C4 | C8 | H5 | 63.7° | 68.2° |
| N3 | C4 | C8 | H6 | 68.9° | 66.8° |
| O1 | C2 | N3 | H14 | 179.6° | 180.0° |
| C4 | C7 | C6 | H3 | 113.7° | 112.4° |
| C4 | C7 | C6 | H4 | 113.7° | 112.5° |
| C7 | C4 | C8 | C5 | 85.9° | 83.8° |
| C4 | C7 | C6 | C8 | 42.7° | 41.8° |
| C4 | C7 | C6 | C5 | 43.3° | 43.3° |
| C4 | C7 | C6 | C9 | 178.2° | 179.6° |
| C7 | C4 | C5 | H1 | 157.2° | 155.8° |
| C7 | C4 | C5 | H2 | 70.2° | 69.2° |
| C4 | C7 | H3 | H4 | 136.0° | 135.7° |
| C7 | C4 | C8 | H5 | 70.6° | 70.6° |
| C7 | C4 | C8 | H6 | 156.9° | 154.4° |
| C7 | C4 | N3 | H14 | 82.9° | 121.1° |
| C7 | C6 | C8 | C5 | 85.5° | 83.7° |
| C7 | C6 | C8 | C9 | 137.7° | 138.1° |
| C7 | C6 | C5 | C9 | 135.7° | 136.3° |
| C7 | C6 | C9 | C10 | 75.3° | 177.7° |
| C7 | C6 | C9 | C11 | 163.1° | 62.2° |
| C7 | C6 | C5 | H1 | 156.4° | 155.8° |
| C7 | C6 | C5 | H2 | 70.9° | 69.1° |
| C6 | C7 | H3 | H4 | 135.9° | 135.6° |
| C7 | C6 | C8 | H5 | 71.2° | 70.6° |
| C7 | C6 | C8 | H6 | 156.2° | 154.4° |
| C7 | C6 | C9 | H15 | 44.3° | 57.8° |
| C4 | C8 | C6 | H5 | 113.7° | 112.4° |
| C4 | C8 | C6 | H6 | 113.7° | 112.5° |
| C8 | C4 | C5 | C6 | 43.0° | 41.8° |
| C4 | C8 | C6 | C9 | 179.8° | 180.0° |
| C8 | C4 | C5 | H1 | 70.7° | 70.6° |
| C8 | C4 | C5 | H2 | 156.7° | 154.3° |
| C8 | C4 | C7 | H3 | 156.5° | 154.2° |
| C8 | C4 | C7 | H4 | 70.8° | 70.7° |
| C4 | C8 | H5 | H6 | 135.9° | 135.6° |
| C8 | C4 | N3 | H14 | 35.0° | 0.0° |
| C4 | C5 | C6 | H1 | 113.7° | 112.5° |
| C4 | C5 | C6 | H2 | 113.7° | 112.4° |
| C4 | C5 | C6 | C9 | 178.4° | 179.6° |
| C4 | C5 | H1 | H2 | 135.9° | 135.6° |
| C5 | C4 | C7 | H3 | 70.8° | 69.1° |
| C5 | C4 | C7 | H4 | 156.6° | 155.7° |
| C5 | C4 | C8 | H5 | 156.4° | 154.3° |
| C5 | C4 | C8 | H6 | 71.0° | 70.6° |
| C5 | C4 | N3 | H14 | 157.6° | 119.9° |
| C8 | C6 | C5 | C9 | 138.8° | 138.6° |
| C8 | C6 | C9 | C10 | 163.3° | 61.2° |
| C8 | C6 | C9 | C11 | 41.7° | 58.9° |
| C8 | C6 | C5 | H1 | 70.9° | 70.7° |
| C8 | C6 | C5 | H2 | 156.5° | 154.2° |
| C8 | C6 | C7 | H3 | 156.4° | 154.2° |
| C8 | C6 | C7 | H4 | 71.0° | 70.7° |
| C6 | C8 | H5 | H6 | 135.9° | 135.5° |
| C8 | C6 | C9 | H15 | 77.1° | 178.9° |
| C5 | C6 | C9 | C10 | 42.4° | 59.9° |
| C5 | C6 | C9 | C11 | 79.2° | 180.0° |
| C6 | C5 | H1 | H2 | 135.9° | 135.7° |
| C5 | C6 | C7 | H3 | 70.4° | 69.1° |
| C5 | C6 | C7 | H4 | 157.0° | 155.8° |
| C5 | C6 | C8 | H5 | 156.7° | 154.3° |
| C5 | C6 | C8 | H6 | 70.7° | 70.6° |
| C5 | C6 | C9 | H15 | 162.0° | 60.0° |
| C6 | C9 | C10 | C11 | 121.6° | 120.0° |
| C6 | C9 | C10 | H15 | 119.7° | 119.9° |
| C6 | C9 | C11 | H15 | 118.7° | 120.0° |
| C6 | C9 | C11 | N13 | 98.9° | 180.0° |
| C6 | C9 | C11 | O12 | 81.0° | 0.0° |
| C9 | C6 | C5 | H1 | 67.9° | 68.0° |
| C9 | C6 | C5 | H2 | 64.7° | 67.2° |
| C9 | C6 | C7 | H3 | 64.6° | 67.2° |
| C9 | C6 | C7 | H4 | 68.1° | 67.9° |
| C9 | C6 | C8 | H5 | 66.5° | 67.5° |
| C9 | C6 | C8 | H6 | 66.1° | 67.5° |
| C6 | C9 | C10 | H16 | 180.0° | 60.0° |
| C6 | C9 | C10 | H17 | 60.0° | 60.0° |
| C6 | C9 | C10 | H18 | 60.0° | 180.0° |
| C10 | C9 | C11 | H15 | 118.5° | 120.0° |
| C10 | C9 | C11 | N13 | 138.3° | 60.0° |
| C10 | C9 | C11 | O12 | 41.9° | 120.0° |
| C9 | C10 | H16 | H17 | 120.0° | 119.9° |
| C9 | C10 | H16 | H18 | 120.0° | 120.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | N13 | O12 | 179.8° | 180.0° |
| C9 | C11 | N13 | C14 | 177.1° | 175.4° |
| C9 | C11 | N13 | H7 | 2.9° | 4.6° |
| C11 | C9 | C10 | H16 | 58.5° | 60.0° |
| C11 | C9 | C10 | H17 | 61.5° | 180.0° |
| C11 | C9 | C10 | H18 | 178.5° | 60.0° |
| C11 | N13 | C14 | H7 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 168.2° | 35.1° |
| C11 | N13 | C14 | C20 | 9.3° | 145.0° |
| N13 | C11 | C9 | H15 | 19.8° | 60.0° |
| C14 | N13 | C11 | O12 | 3.0° | 4.6° |
| N13 | C14 | C15 | C20 | 177.7° | 180.0° |
| N13 | C14 | C15 | C16 | 178.8° | 180.0° |
| N13 | C14 | C20 | C19 | 178.7° | 180.0° |
| N13 | C14 | C15 | H8 | 1.2° | 0.2° |
| N13 | C14 | C20 | H19 | 1.3° | 0.0° |
| O12 | C11 | N13 | H7 | 177.0° | 175.4° |
| O12 | C11 | C9 | H15 | 160.4° | 120.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C20 | C19 | 1.3° | 0.0° |
| C15 | C14 | N13 | H7 | 11.7° | 144.9° |
| C14 | C15 | C16 | H9 | 179.9° | 179.9° |
| C15 | C14 | C20 | H19 | 178.8° | 180.0° |
| C16 | C15 | C14 | C20 | 1.1° | 0.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 0.9° | 0.0° |
| C15 | C16 | C17 | F18 | 179.7° | 179.9° |
| C14 | C20 | C19 | H19 | 180.0° | 180.0° |
| C14 | C20 | C19 | C17 | 0.3° | 0.0° |
| C20 | C14 | N13 | H7 | 170.8° | 35.1° |
| C20 | C14 | C15 | H8 | 178.9° | 179.7° |
| C14 | C20 | C19 | H10 | 179.7° | 180.0° |
| C16 | C17 | C19 | C20 | 0.8° | 0.0° |
| C16 | C17 | C19 | F18 | 179.4° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 179.7° |
| C16 | C17 | C19 | H10 | 179.2° | 180.0° |
| C20 | C19 | C17 | H10 | 180.0° | 180.0° |
| C20 | C19 | C17 | F18 | 179.8° | 179.9° |
| C19 | C17 | C16 | H9 | 179.1° | 179.9° |
| C17 | C19 | C20 | H19 | 179.7° | 180.0° |
| F18 | C17 | C16 | H9 | 0.3° | 0.0° |
| F18 | C17 | C19 | H10 | 0.2° | 0.0° |
| H8 | C15 | C16 | H9 | 0.0° | 0.3° |
| H10 | C19 | C20 | H19 | 0.3° | 0.0° |
| H11 | C23 | C24 | H12 | 0.7° | 0.6° |
| H11 | C23 | C22 | H20 | 0.3° | 0.0° |
| H15 | C9 | C10 | H16 | 60.3° | 179.9° |
| H15 | C9 | C10 | H17 | 179.7° | 60.0° |
| H15 | C9 | C10 | H18 | 59.7° | 60.0° |
| H16 | C10 | H17 | H18 | 120.0° | 120.1° |
