ULC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.54Å | 1.51Å | |
| C21 | C16 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.41Å | |
| C14 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O13 | C11 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | S12 | doub | 1.71Å | 1.65Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | N2 | sing | 1.39Å | 1.39Å | |
| C3 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C5 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.34Å | |
| C10 | O9 | sing | 1.43Å | 1.42Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 113.1° | 108.3° |
| C20 | C21 | C16 | 115.1° | 110.6° |
| C21 | C20 | H3 | 108.6° | 109.7° |
| C21 | C20 | H4 | 108.6° | 109.7° |
| C20 | C21 | H5 | 108.0° | 109.2° |
| C20 | C21 | H6 | 108.0° | 109.2° |
| C20 | C19 | C18 | 109.2° | 107.9° |
| C19 | C20 | H3 | 108.5° | 109.7° |
| C19 | C20 | H4 | 108.5° | 109.8° |
| C20 | C19 | H11 | 109.5° | 109.6° |
| C20 | C19 | H12 | 109.5° | 109.7° |
| C21 | C16 | C15 | 119.4° | 117.7° |
| C21 | C16 | C17 | 121.4° | 122.6° |
| C16 | C21 | H5 | 108.1° | 109.3° |
| C16 | C21 | H6 | 108.1° | 109.2° |
| C19 | C18 | C17 | 110.0° | 110.7° |
| C18 | C19 | H11 | 109.5° | 110.1° |
| C18 | C19 | H12 | 109.5° | 109.7° |
| C19 | C18 | H17 | 109.3° | 109.3° |
| C19 | C18 | H18 | 109.3° | 109.3° |
| C15 | C16 | C17 | 119.2° | 119.8° |
| C16 | C15 | C14 | 120.7° | 120.5° |
| C16 | C15 | H2 | 119.7° | 119.8° |
| C16 | C17 | C18 | 120.5° | 122.5° |
| C16 | C17 | C22 | 119.2° | 119.7° |
| C18 | C17 | C22 | 120.3° | 117.8° |
| C17 | C18 | H17 | 109.3° | 109.8° |
| C17 | C18 | H18 | 109.3° | 108.7° |
| C15 | C14 | O13 | 119.7° | 120.2° |
| C15 | C14 | C23 | 120.2° | 119.7° |
| C14 | C15 | H2 | 119.6° | 119.7° |
| C17 | C22 | C23 | 121.2° | 120.7° |
| C17 | C22 | H7 | 119.4° | 119.6° |
| O13 | C14 | C23 | 120.0° | 120.1° |
| C14 | O13 | C11 | 120.1° | 117.0° |
| C14 | C23 | C22 | 119.5° | 119.7° |
| C14 | C23 | H13 | 120.2° | 120.2° |
| C8 | C7 | C6 | 120.2° | 118.5° |
| C7 | C8 | C3 | 117.5° | 119.2° |
| C8 | C7 | H1 | 119.9° | 120.7° |
| C7 | C8 | H20 | 121.3° | 120.4° |
| C7 | C6 | C5 | 117.3° | 119.3° |
| C6 | C7 | H1 | 119.9° | 120.8° |
| C7 | C6 | H19 | 121.3° | 120.3° |
| C23 | C22 | H7 | 119.4° | 119.7° |
| C22 | C23 | H13 | 120.3° | 120.1° |
| C8 | C3 | N2 | 121.6° | 119.6° |
| C8 | C3 | N4 | 123.0° | 120.7° |
| C3 | C8 | H20 | 121.3° | 120.4° |
| O13 | C11 | S12 | 123.4° | 120.0° |
| O13 | C11 | N2 | 110.2° | 120.0° |
| C6 | C5 | N4 | 123.7° | 120.7° |
| C6 | C5 | O9 | 117.9° | 119.6° |
| C5 | C6 | H19 | 121.4° | 120.4° |
| S12 | C11 | N2 | 126.4° | 120.0° |
| C11 | N2 | C3 | 124.3° | 120.0° |
| C11 | N2 | C1 | 117.9° | 120.0° |
| N2 | C3 | N4 | 115.3° | 119.7° |
| C3 | N2 | C1 | 117.9° | 120.0° |
| C3 | N4 | C5 | 118.2° | 121.5° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| N2 | C1 | H9 | 109.5° | 109.5° |
| N2 | C1 | H10 | 109.5° | 109.5° |
| N4 | C5 | O9 | 118.3° | 119.6° |
| C5 | O9 | C10 | 117.5° | 117.0° |
| O9 | C10 | H14 | 109.5° | 109.5° |
| O9 | C10 | H15 | 109.5° | 109.4° |
| O9 | C10 | H16 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.4° | 109.6° |
| H5 | C21 | H6 | 109.5° | 109.2° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.7° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H3 | 120.6° | 119.7° |
| C21 | C20 | C19 | H4 | 120.5° | 119.7° |
| C20 | C21 | C16 | H5 | 120.8° | 120.3° |
| C20 | C21 | C16 | H6 | 120.8° | 120.2° |
| C21 | C20 | C19 | C18 | 58.9° | 70.2° |
| C20 | C21 | C16 | C15 | 175.2° | 162.1° |
| C20 | C21 | C16 | C17 | 4.0° | 17.8° |
| C21 | C20 | H3 | H4 | 118.3° | 120.5° |
| C20 | C21 | H5 | H6 | 117.4° | 119.4° |
| C21 | C20 | C19 | H11 | 178.9° | 49.8° |
| C21 | C20 | C19 | H12 | 61.1° | 170.4° |
| C19 | C20 | C21 | C16 | 26.4° | 51.2° |
| C20 | C19 | C18 | H11 | 120.0° | 119.6° |
| C20 | C19 | C18 | H12 | 120.0° | 119.5° |
| C20 | C19 | C18 | C17 | 59.8° | 51.7° |
| C19 | C20 | H3 | H4 | 118.3° | 120.6° |
| C19 | C20 | C21 | H5 | 94.4° | 171.5° |
| C19 | C20 | C21 | H6 | 147.3° | 69.0° |
| C20 | C19 | H11 | H12 | 120.1° | 120.6° |
| C20 | C19 | C18 | H17 | 60.2° | 69.3° |
| C20 | C19 | C18 | H18 | 179.9° | 171.4° |
| C21 | C16 | C15 | C17 | 179.3° | 180.0° |
| C21 | C16 | C17 | C18 | 1.7° | 1.0° |
| C21 | C16 | C15 | C14 | 179.2° | 179.8° |
| C21 | C16 | C17 | C22 | 179.3° | 179.8° |
| C21 | C16 | C15 | H2 | 0.8° | 0.1° |
| C16 | C21 | C20 | H3 | 94.1° | 170.9° |
| C16 | C21 | C20 | H4 | 147.0° | 68.6° |
| C16 | C21 | H5 | H6 | 117.5° | 119.5° |
| C19 | C18 | C17 | C16 | 30.7° | 18.6° |
| C19 | C18 | C17 | H17 | 120.1° | 120.7° |
| C19 | C18 | C17 | H18 | 120.1° | 120.0° |
| C19 | C18 | C17 | C22 | 147.0° | 162.6° |
| C18 | C19 | C20 | H3 | 61.7° | 170.1° |
| C18 | C19 | C20 | H4 | 179.5° | 49.6° |
| C18 | C19 | H11 | H12 | 120.1° | 120.8° |
| C19 | C18 | H17 | H18 | 119.7° | 119.4° |
| C15 | C16 | C17 | C18 | 177.6° | 178.9° |
| C16 | C15 | C14 | H2 | 180.0° | 179.6° |
| C15 | C16 | C17 | C22 | 0.1° | 0.1° |
| C16 | C15 | C14 | O13 | 176.5° | 179.7° |
| C16 | C15 | C14 | C23 | 0.1° | 0.2° |
| C15 | C16 | C21 | H5 | 54.4° | 41.8° |
| C15 | C16 | C21 | H6 | 64.0° | 77.7° |
| C16 | C17 | C18 | C22 | 177.7° | 178.8° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C22 | C23 | 0.1° | 0.6° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C21 | H5 | 124.8° | 138.1° |
| C17 | C16 | C21 | H6 | 116.8° | 102.4° |
| C16 | C17 | C22 | H7 | 179.9° | 179.7° |
| C16 | C17 | C18 | H17 | 89.4° | 102.1° |
| C16 | C17 | C18 | H18 | 150.8° | 138.6° |
| C18 | C17 | C22 | C23 | 177.6° | 179.4° |
| C18 | C17 | C22 | H7 | 2.4° | 1.5° |
| C17 | C18 | C19 | H11 | 179.8° | 67.9° |
| C17 | C18 | C19 | H12 | 60.1° | 171.2° |
| C17 | C18 | H17 | H18 | 119.7° | 119.1° |
| C15 | C14 | O13 | C23 | 176.6° | 179.9° |
| C15 | C14 | C23 | C22 | 0.1° | 0.2° |
| C15 | C14 | O13 | C11 | 107.7° | 67.4° |
| C15 | C14 | C23 | H13 | 179.9° | 179.6° |
| C17 | C22 | C23 | C14 | 0.0° | 0.6° |
| C17 | C22 | C23 | H7 | 180.0° | 179.1° |
| C17 | C22 | C23 | H13 | 180.0° | 180.0° |
| C22 | C17 | C18 | H17 | 92.9° | 76.7° |
| C22 | C17 | C18 | H18 | 26.9° | 42.6° |
| O13 | C14 | C23 | C22 | 176.5° | 179.8° |
| C14 | O13 | C11 | S12 | 4.4° | 5.9° |
| C14 | O13 | C11 | N2 | 176.1° | 174.1° |
| O13 | C14 | C15 | H2 | 3.5° | 0.1° |
| O13 | C14 | C23 | H13 | 3.5° | 0.5° |
| C14 | C23 | C22 | H13 | 180.0° | 179.4° |
| C23 | C14 | O13 | C11 | 75.7° | 112.5° |
| C23 | C14 | C15 | H2 | 179.8° | 179.8° |
| C14 | C23 | C22 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C7 | C8 | C3 | H20 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C3 | N2 | 178.4° | 180.0° |
| C7 | C8 | C3 | N4 | 0.0° | 0.0° |
| C8 | C7 | C6 | H19 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | H19 | 180.0° | 179.9° |
| C7 | C6 | C5 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | O9 | 178.2° | 180.0° |
| C6 | C7 | C8 | H20 | 179.9° | 180.0° |
| C8 | C3 | N2 | C11 | 81.0° | 85.2° |
| C8 | C3 | N2 | N4 | 178.6° | 180.0° |
| C8 | C3 | N2 | C1 | 99.9° | 94.8° |
| C8 | C3 | N4 | C5 | 0.0° | 0.0° |
| C3 | C8 | C7 | H1 | 180.0° | 179.7° |
| O13 | C11 | S12 | N2 | 179.5° | 180.0° |
| O13 | C11 | N2 | C3 | 0.6° | 174.7° |
| O13 | C11 | N2 | C1 | 179.6° | 5.3° |
| C6 | C5 | N4 | C3 | 0.1° | 0.0° |
| C6 | C5 | N4 | O9 | 178.2° | 180.0° |
| C6 | C5 | O9 | C10 | 1.0° | 179.9° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| S12 | C11 | N2 | C3 | 179.8° | 5.3° |
| S12 | C11 | N2 | C1 | 0.8° | 174.7° |
| C11 | N2 | C3 | C1 | 179.0° | 180.0° |
| C11 | N2 | C3 | N4 | 100.4° | 94.8° |
| C11 | N2 | C1 | H8 | 180.0° | 90.0° |
| C11 | N2 | C1 | H9 | 60.0° | 30.1° |
| C11 | N2 | C1 | H10 | 60.0° | 150.0° |
| N2 | C3 | N4 | C5 | 178.5° | 179.9° |
| C3 | N2 | C1 | H8 | 0.9° | 90.0° |
| C3 | N2 | C1 | H9 | 120.9° | 150.0° |
| C3 | N2 | C1 | H10 | 119.1° | 30.0° |
| N2 | C3 | C8 | H20 | 1.6° | 0.1° |
| N4 | C3 | N2 | C1 | 78.6° | 85.2° |
| C3 | N4 | C5 | O9 | 178.2° | 180.0° |
| N4 | C3 | C8 | H20 | 180.0° | 179.9° |
| N2 | C1 | H8 | H9 | 120.0° | 120.0° |
| N2 | C1 | H8 | H10 | 120.0° | 120.0° |
| N2 | C1 | H9 | H10 | 120.0° | 120.0° |
| N4 | C5 | O9 | C10 | 177.3° | 0.0° |
| N4 | C5 | C6 | H19 | 179.9° | 180.0° |
| C5 | O9 | C10 | H14 | 180.0° | 179.9° |
| C5 | O9 | C10 | H15 | 60.0° | 60.1° |
| C5 | O9 | C10 | H16 | 60.0° | 60.0° |
| O9 | C5 | C6 | H19 | 1.8° | 0.1° |
| O9 | C10 | H14 | H15 | 120.0° | 119.9° |
| O9 | C10 | H14 | H16 | 120.0° | 120.1° |
| O9 | C10 | H15 | H16 | 120.0° | 120.1° |
| H1 | C7 | C6 | H19 | 0.0° | 0.2° |
| H1 | C7 | C8 | H20 | 0.0° | 0.2° |
| H3 | C20 | C21 | H5 | 145.0° | 68.8° |
| H3 | C20 | C21 | H6 | 26.7° | 50.7° |
| H3 | C20 | C19 | H11 | 58.3° | 69.9° |
| H3 | C20 | C19 | H12 | 178.4° | 50.7° |
| H4 | C20 | C21 | H5 | 26.1° | 51.7° |
| H4 | C20 | C21 | H6 | 92.2° | 171.2° |
| H4 | C20 | C19 | H11 | 60.6° | 169.6° |
| H4 | C20 | C19 | H12 | 59.5° | 69.9° |
| H7 | C22 | C23 | H13 | 0.0° | 0.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | C18 | H17 | 59.7° | 171.1° |
| H11 | C19 | C18 | H18 | 60.1° | 51.7° |
| H12 | C19 | C18 | H17 | 179.8° | 50.2° |
| H12 | C19 | C18 | H18 | 60.0° | 69.1° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
