UOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.31Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.31Å | Aromatic |
| N24 | C05 | doub | 1.33Å | 1.31Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.43Å | |
| N06 | C23 | sing | 1.47Å | 1.48Å | |
| N06 | C07 | sing | 1.47Å | 1.49Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C22 | N09 | sing | 1.47Å | 1.41Å | |
| C08 | N09 | sing | 1.47Å | 1.41Å | |
| N09 | C10 | sing | 1.35Å | 1.43Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | O21 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C25 | 119.0° | 120.0° |
| CL01 | C02 | N03 | 119.5° | 119.9° |
| C25 | C02 | N03 | 121.5° | 120.2° |
| C02 | C25 | N24 | 118.8° | 120.1° |
| C02 | C25 | H23 | 120.6° | 119.9° |
| C02 | N03 | C04 | 120.4° | 120.0° |
| C25 | N24 | C05 | 119.0° | 119.9° |
| N24 | C25 | H23 | 120.6° | 120.0° |
| N03 | C04 | C05 | 117.2° | 119.9° |
| N03 | C04 | H1 | 121.5° | 120.0° |
| N24 | C05 | C04 | 123.1° | 119.8° |
| N24 | C05 | N06 | 118.9° | 120.1° |
| C04 | C05 | N06 | 117.9° | 120.1° |
| C05 | C04 | H1 | 121.4° | 120.1° |
| C05 | N06 | C23 | 122.2° | 111.0° |
| C05 | N06 | C07 | 120.0° | 111.0° |
| C23 | N06 | C07 | 112.8° | 111.3° |
| N06 | C23 | C22 | 109.1° | 109.3° |
| N06 | C23 | H21 | 109.6° | 109.5° |
| N06 | C23 | H22 | 109.6° | 109.5° |
| N06 | C07 | C08 | 112.2° | 109.3° |
| N06 | C07 | H2 | 108.8° | 109.5° |
| N06 | C07 | H3 | 108.8° | 109.6° |
| C23 | C22 | N09 | 111.4° | 108.6° |
| C23 | C22 | H19 | 109.0° | 109.6° |
| C23 | C22 | H20 | 109.0° | 109.8° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.6° | 109.5° |
| C07 | C08 | N09 | 113.0° | 108.5° |
| C08 | C07 | H2 | 108.8° | 109.4° |
| C08 | C07 | H3 | 108.8° | 109.5° |
| C07 | C08 | H4 | 108.6° | 109.6° |
| C07 | C08 | H5 | 108.6° | 109.7° |
| C22 | N09 | C08 | 116.9° | 118.2° |
| C22 | N09 | C10 | 122.0° | 120.9° |
| N09 | C22 | H19 | 109.0° | 109.7° |
| N09 | C22 | H20 | 109.0° | 109.6° |
| C08 | N09 | C10 | 121.1° | 120.9° |
| N09 | C08 | H4 | 108.6° | 109.6° |
| N09 | C08 | H5 | 108.6° | 109.6° |
| N09 | C10 | C11 | 119.5° | 120.0° |
| N09 | C10 | O21 | 118.3° | 120.0° |
| C11 | C10 | O21 | 122.2° | 120.0° |
| C10 | C11 | C12 | 107.6° | 109.5° |
| C10 | C11 | H6 | 110.0° | 109.4° |
| C10 | C11 | H7 | 110.0° | 109.5° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | C20 | 118.3° | 120.0° |
| C12 | C11 | H6 | 109.9° | 109.5° |
| C12 | C11 | H7 | 109.9° | 109.5° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C13 | C12 | C20 | 120.9° | 120.0° |
| C12 | C13 | H8 | 120.4° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H8 | 120.4° | 120.0° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C12 | C20 | C19 | 119.7° | 120.0° |
| C12 | C20 | H18 | 120.2° | 120.0° |
| C14 | C15 | C19 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C15 | C14 | H9 | 120.0° | 120.1° |
| C20 | C19 | C15 | 119.9° | 119.9° |
| C20 | C19 | H17 | 120.0° | 120.0° |
| C19 | C20 | H18 | 120.1° | 120.0° |
| C19 | C15 | C16 | 118.8° | 119.9° |
| C15 | C19 | H17 | 120.1° | 120.1° |
| C15 | C16 | C18 | 113.0° | 109.5° |
| C15 | C16 | C17 | 110.8° | 109.5° |
| C15 | C16 | H10 | 107.2° | 109.4° |
| C18 | C16 | C17 | 110.8° | 109.5° |
| C18 | C16 | H10 | 107.4° | 109.5° |
| C16 | C18 | H14 | 109.5° | 109.5° |
| C16 | C18 | H15 | 109.4° | 109.5° |
| C16 | C18 | H16 | 109.4° | 109.4° |
| C17 | C16 | H10 | 107.3° | 109.5° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.4° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| H2 | C07 | H3 | 109.5° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.8° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H11 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.6° |
| H21 | C23 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C25 | N03 | 179.6° | 179.7° |
| CL01 | C02 | C25 | N24 | 179.3° | 179.7° |
| CL01 | C02 | N03 | C04 | 179.5° | 179.7° |
| CL01 | C02 | C25 | H23 | 0.7° | 0.3° |
| C02 | C25 | N24 | H23 | 180.0° | 180.0° |
| C25 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C25 | N24 | C05 | 0.7° | 0.0° |
| N03 | C02 | C25 | N24 | 0.3° | 0.0° |
| C02 | N03 | C04 | C05 | 0.3° | 0.0° |
| C02 | N03 | C04 | H1 | 179.7° | 180.0° |
| N03 | C02 | C25 | H23 | 179.7° | 180.0° |
| C25 | N24 | C05 | C04 | 0.9° | 0.0° |
| C25 | N24 | C05 | N06 | 179.2° | 180.0° |
| N03 | C04 | C05 | N24 | 0.8° | 0.0° |
| N03 | C04 | C05 | H1 | 180.0° | 180.0° |
| N03 | C04 | C05 | N06 | 179.1° | 180.0° |
| N24 | C05 | C04 | N06 | 178.3° | 180.0° |
| N24 | C05 | N06 | C23 | 26.9° | 0.0° |
| N24 | C05 | N06 | C07 | 180.0° | 124.3° |
| N24 | C05 | C04 | H1 | 179.2° | 180.0° |
| C05 | N24 | C25 | H23 | 179.3° | 180.0° |
| C04 | C05 | N06 | C23 | 154.7° | 180.0° |
| C04 | C05 | N06 | C07 | 1.7° | 55.7° |
| C05 | N06 | C23 | C07 | 154.8° | 124.1° |
| C05 | N06 | C23 | C22 | 151.3° | 172.8° |
| C05 | N06 | C07 | C08 | 155.9° | 172.7° |
| N06 | C05 | C04 | H1 | 0.9° | 0.0° |
| C05 | N06 | C07 | H2 | 83.7° | 52.8° |
| C05 | N06 | C07 | H3 | 35.5° | 67.3° |
| C05 | N06 | C23 | H21 | 31.4° | 67.3° |
| C05 | N06 | C23 | H22 | 88.7° | 52.8° |
| N06 | C23 | C22 | H21 | 120.0° | 119.9° |
| N06 | C23 | C22 | H22 | 120.0° | 120.0° |
| C23 | N06 | C07 | C08 | 48.7° | 63.1° |
| N06 | C23 | C22 | N09 | 55.8° | 53.8° |
| C23 | N06 | C07 | H2 | 71.7° | 177.0° |
| C23 | N06 | C07 | H3 | 169.1° | 56.8° |
| N06 | C23 | C22 | H19 | 64.5° | 65.9° |
| N06 | C23 | C22 | H20 | 176.1° | 173.6° |
| N06 | C23 | H21 | H22 | 120.2° | 120.1° |
| C07 | N06 | C23 | C22 | 53.9° | 63.1° |
| N06 | C07 | C08 | H2 | 120.4° | 119.9° |
| N06 | C07 | C08 | H3 | 120.4° | 120.0° |
| N06 | C07 | C08 | N09 | 44.1° | 53.9° |
| N06 | C07 | H2 | H3 | 118.7° | 120.2° |
| N06 | C07 | C08 | H4 | 164.6° | 173.5° |
| N06 | C07 | C08 | H5 | 76.4° | 65.9° |
| C07 | N06 | C23 | H21 | 173.8° | 56.8° |
| C07 | N06 | C23 | H22 | 66.0° | 176.9° |
| C23 | C22 | N09 | H19 | 120.3° | 119.8° |
| C23 | C22 | N09 | H20 | 120.3° | 119.9° |
| C23 | C22 | N09 | C08 | 55.3° | 51.2° |
| C23 | C22 | N09 | C10 | 123.5° | 128.8° |
| C23 | C22 | H19 | H20 | 119.1° | 120.5° |
| C22 | C23 | H21 | H22 | 120.2° | 120.1° |
| C07 | C08 | N09 | C22 | 49.0° | 51.2° |
| C07 | C08 | N09 | H4 | 120.5° | 119.7° |
| C07 | C08 | N09 | H5 | 120.5° | 119.8° |
| C07 | C08 | N09 | C10 | 129.8° | 128.8° |
| C08 | C07 | H2 | H3 | 118.8° | 120.0° |
| C07 | C08 | H4 | H5 | 118.4° | 120.5° |
| C22 | N09 | C08 | C10 | 178.8° | 180.0° |
| C22 | N09 | C10 | C11 | 1.3° | 0.0° |
| C22 | N09 | C10 | O21 | 179.8° | 180.0° |
| C22 | N09 | C08 | H4 | 169.5° | 170.9° |
| C22 | N09 | C08 | H5 | 71.5° | 68.5° |
| N09 | C22 | H19 | H20 | 119.1° | 120.4° |
| N09 | C22 | C23 | H21 | 175.7° | 66.1° |
| N09 | C22 | C23 | H22 | 64.2° | 173.8° |
| C08 | N09 | C10 | C11 | 180.0° | 180.0° |
| C08 | N09 | C10 | O21 | 1.0° | 0.0° |
| N09 | C08 | C07 | H2 | 76.3° | 173.8° |
| N09 | C08 | C07 | H3 | 164.5° | 66.2° |
| N09 | C08 | H4 | H5 | 118.4° | 120.5° |
| C08 | N09 | C22 | H19 | 65.0° | 68.5° |
| C08 | N09 | C22 | H20 | 175.6° | 171.1° |
| N09 | C10 | C11 | O21 | 178.9° | 180.0° |
| N09 | C10 | C11 | C12 | 155.6° | 180.0° |
| C10 | N09 | C08 | H4 | 9.3° | 9.1° |
| C10 | N09 | C08 | H5 | 109.6° | 111.5° |
| N09 | C10 | C11 | H6 | 36.0° | 60.0° |
| N09 | C10 | C11 | H7 | 84.6° | 59.9° |
| C10 | N09 | C22 | H19 | 116.1° | 111.5° |
| C10 | N09 | C22 | H20 | 3.3° | 8.9° |
| C10 | C11 | C12 | H6 | 119.7° | 120.0° |
| C10 | C11 | C12 | H7 | 119.7° | 120.0° |
| C10 | C11 | C12 | C13 | 77.0° | 89.8° |
| C10 | C11 | C12 | C20 | 101.3° | 90.0° |
| C10 | C11 | H6 | H7 | 120.9° | 120.0° |
| O21 | C10 | C11 | C12 | 23.3° | 0.0° |
| O21 | C10 | C11 | H6 | 143.0° | 120.0° |
| O21 | C10 | C11 | H7 | 96.4° | 120.0° |
| C11 | C12 | C13 | C20 | 178.3° | 179.7° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C20 | C19 | 179.8° | 179.8° |
| C12 | C11 | H6 | H7 | 120.8° | 120.0° |
| C11 | C12 | C13 | H8 | 0.1° | 0.0° |
| C11 | C12 | C20 | H18 | 0.2° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C12 | C20 | C19 | 1.5° | 0.5° |
| C13 | C12 | C11 | H6 | 42.7° | 150.3° |
| C13 | C12 | C11 | H7 | 163.3° | 30.3° |
| C12 | C13 | C14 | H9 | 179.0° | 179.9° |
| C13 | C12 | C20 | H18 | 178.5° | 179.7° |
| C14 | C13 | C12 | C20 | 1.6° | 0.3° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C19 | 0.2° | 0.1° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C12 | C20 | C19 | H18 | 180.0° | 179.8° |
| C12 | C20 | C19 | C15 | 0.7° | 0.4° |
| C20 | C12 | C11 | H6 | 139.0° | 30.0° |
| C20 | C12 | C11 | H7 | 18.4° | 150.0° |
| C20 | C12 | C13 | H8 | 178.4° | 179.8° |
| C12 | C20 | C19 | H17 | 179.4° | 179.8° |
| C14 | C15 | C19 | C20 | 0.0° | 0.1° |
| C14 | C15 | C19 | C16 | 179.1° | 179.9° |
| C14 | C15 | C16 | C18 | 60.7° | 120.0° |
| C14 | C15 | C16 | C17 | 64.3° | 119.9° |
| C15 | C14 | C13 | H8 | 179.0° | 180.0° |
| C14 | C15 | C16 | H10 | 178.9° | 0.0° |
| C14 | C15 | C19 | H17 | 180.0° | 179.9° |
| C20 | C19 | C15 | H17 | 180.0° | 179.8° |
| C20 | C19 | C15 | C16 | 179.1° | 179.8° |
| C19 | C15 | C16 | C18 | 120.2° | 60.1° |
| C19 | C15 | C16 | C17 | 114.8° | 60.0° |
| C19 | C15 | C14 | H9 | 179.8° | 180.0° |
| C19 | C15 | C16 | H10 | 2.1° | 179.9° |
| C15 | C19 | C20 | H18 | 179.3° | 179.8° |
| C15 | C16 | C18 | C17 | 125.0° | 120.0° |
| C15 | C16 | C18 | H10 | 118.0° | 120.0° |
| C15 | C16 | C17 | H10 | 116.8° | 119.9° |
| C16 | C15 | C14 | H9 | 1.1° | 0.1° |
| C15 | C16 | C17 | H11 | 180.0° | 60.1° |
| C15 | C16 | C17 | H12 | 60.0° | 180.0° |
| C15 | C16 | C17 | H13 | 60.0° | 60.0° |
| C15 | C16 | C18 | H14 | 180.0° | 59.9° |
| C15 | C16 | C18 | H15 | 60.0° | 180.0° |
| C15 | C16 | C18 | H16 | 60.0° | 60.0° |
| C16 | C15 | C19 | H17 | 0.9° | 0.0° |
| C18 | C16 | C17 | H10 | 117.0° | 120.0° |
| C18 | C16 | C17 | H11 | 53.8° | 60.0° |
| C18 | C16 | C17 | H12 | 173.8° | 60.0° |
| C18 | C16 | C17 | H13 | 66.2° | 179.9° |
| C16 | C18 | H14 | H15 | 120.0° | 120.0° |
| C16 | C18 | H14 | H16 | 120.0° | 119.9° |
| C16 | C18 | H15 | H16 | 120.0° | 120.0° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H13 | 120.0° | 120.1° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C17 | C16 | C18 | H14 | 55.0° | 180.0° |
| C17 | C16 | C18 | H15 | 65.0° | 60.0° |
| C17 | C16 | C18 | H16 | 174.9° | 60.0° |
| H2 | C07 | C08 | H4 | 44.2° | 66.5° |
| H2 | C07 | C08 | H5 | 163.2° | 54.1° |
| H3 | C07 | C08 | H4 | 75.0° | 53.5° |
| H3 | C07 | C08 | H5 | 44.0° | 174.1° |
| H8 | C13 | C14 | H9 | 1.0° | 0.0° |
| H10 | C16 | C17 | H11 | 63.2° | 180.0° |
| H10 | C16 | C17 | H12 | 56.8° | 60.0° |
| H10 | C16 | C17 | H13 | 176.8° | 59.9° |
| H10 | C16 | C18 | H14 | 62.0° | 60.0° |
| H10 | C16 | C18 | H15 | 178.0° | 60.0° |
| H10 | C16 | C18 | H16 | 58.0° | 180.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C19 | C20 | H18 | 0.7° | 0.0° |
| H19 | C22 | C23 | H21 | 55.4° | 174.2° |
| H19 | C22 | C23 | H22 | 175.5° | 54.0° |
| H20 | C22 | C23 | H21 | 64.0° | 53.7° |
| H20 | C22 | C23 | H22 | 56.1° | 66.4° |
