USS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.36Å | |
| C28 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.56Å | |
| C06 | O26 | doub | 1.21Å | 1.20Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C11 | C12 | sing | 1.53Å | 1.66Å | |
| C11 | N10 | sing | 1.47Å | 1.27Å | |
| C12 | C13 | sing | 1.50Å | 1.35Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.28Å | |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| N10 | C25 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.49Å | |
| C13 | C24 | doub | 1.31Å | 1.52Å | |
| C15 | N14 | sing | 1.39Å | 1.50Å | |
| C15 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| N14 | C22 | sing | 1.35Å | 1.45Å | |
| C25 | C24 | sing | 1.50Å | 1.44Å | |
| C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | N21 | sing | 1.39Å | 1.50Å | |
| C22 | N21 | sing | 1.35Å | 1.43Å | |
| C22 | O23 | doub | 1.22Å | 1.21Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C28 | 118.5° | 119.9° |
| F01 | C02 | C03 | 119.6° | 119.9° |
| C02 | C28 | C27 | 118.8° | 120.1° |
| C28 | C02 | C03 | 121.9° | 120.3° |
| C02 | C28 | H25 | 120.6° | 119.9° |
| C28 | C27 | C05 | 119.9° | 119.9° |
| C28 | C27 | H24 | 120.0° | 120.0° |
| C27 | C28 | H25 | 120.6° | 120.0° |
| C02 | C03 | C04 | 119.4° | 120.2° |
| C02 | C03 | H1 | 120.3° | 119.9° |
| C27 | C05 | C04 | 121.3° | 119.7° |
| C27 | C05 | C06 | 118.3° | 120.2° |
| C05 | C27 | H24 | 120.1° | 120.1° |
| C03 | C04 | C05 | 118.7° | 119.8° |
| C04 | C03 | H1 | 120.3° | 119.9° |
| C03 | C04 | H2 | 120.6° | 120.1° |
| C04 | C05 | C06 | 120.4° | 120.1° |
| C05 | C04 | H2 | 120.7° | 120.1° |
| C05 | C06 | O26 | 119.4° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| O26 | C06 | C07 | 120.6° | 120.0° |
| C06 | C07 | C08 | 111.1° | 109.4° |
| C06 | C07 | H3 | 109.1° | 109.5° |
| C06 | C07 | H4 | 109.1° | 109.4° |
| C07 | C08 | C09 | 110.6° | 109.4° |
| C08 | C07 | H3 | 109.1° | 109.5° |
| C08 | C07 | H4 | 109.1° | 109.5° |
| C07 | C08 | H5 | 109.2° | 109.5° |
| C07 | C08 | H6 | 109.2° | 109.5° |
| C08 | C09 | N10 | 111.0° | 109.5° |
| C09 | C08 | H5 | 109.2° | 109.5° |
| C09 | C08 | H6 | 109.2° | 109.5° |
| C08 | C09 | H7 | 109.1° | 109.5° |
| C08 | C09 | H8 | 109.1° | 109.5° |
| C12 | C11 | N10 | 114.9° | 108.5° |
| C11 | C12 | C13 | 111.9° | 109.7° |
| C12 | C11 | H10 | 108.1° | 109.6° |
| C12 | C11 | H11 | 108.1° | 109.7° |
| C11 | C12 | H12 | 108.9° | 109.4° |
| C11 | C12 | H13 | 108.8° | 109.4° |
| C11 | N10 | C09 | 108.7° | 111.0° |
| C11 | N10 | C25 | 115.5° | 110.2° |
| N10 | C11 | H10 | 108.1° | 109.6° |
| N10 | C11 | H11 | 108.1° | 109.6° |
| C12 | C13 | N14 | 121.0° | 118.6° |
| C12 | C13 | C24 | 117.5° | 122.7° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H13 | 108.9° | 109.5° |
| C16 | C17 | C18 | 119.6° | 120.3° |
| C17 | C16 | C15 | 120.8° | 119.8° |
| C17 | C16 | H15 | 119.6° | 120.1° |
| C16 | C17 | H16 | 120.2° | 119.8° |
| C17 | C18 | C19 | 119.9° | 120.3° |
| C18 | C17 | H16 | 120.2° | 119.8° |
| C17 | C18 | H17 | 120.0° | 119.9° |
| C09 | N10 | C25 | 107.4° | 111.0° |
| N10 | C09 | H7 | 109.1° | 109.5° |
| N10 | C09 | H8 | 109.1° | 109.5° |
| C16 | C15 | N14 | 133.0° | 133.3° |
| C16 | C15 | C20 | 119.2° | 119.9° |
| C15 | C16 | H15 | 119.6° | 120.1° |
| N10 | C25 | C24 | 114.5° | 110.3° |
| N10 | C25 | H22 | 108.2° | 109.3° |
| N10 | C25 | H9 | 108.2° | 109.4° |
| C18 | C19 | C20 | 120.3° | 119.8° |
| C19 | C18 | H17 | 120.0° | 119.9° |
| C18 | C19 | H18 | 119.8° | 120.1° |
| N14 | C13 | C24 | 120.6° | 118.6° |
| C13 | N14 | C15 | 127.5° | 125.8° |
| C13 | N14 | C22 | 124.3° | 125.8° |
| C13 | C24 | C25 | 117.8° | 123.2° |
| C13 | C24 | H20 | 121.1° | 118.4° |
| N14 | C15 | C20 | 107.7° | 106.8° |
| C15 | N14 | C22 | 108.1° | 108.3° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | N21 | 108.0° | 106.8° |
| N14 | C22 | N21 | 107.8° | 109.7° |
| N14 | C22 | O23 | 125.9° | 125.2° |
| C25 | C24 | H20 | 121.1° | 118.4° |
| C24 | C25 | H22 | 108.2° | 109.3° |
| C24 | C25 | H9 | 108.2° | 109.3° |
| C19 | C20 | N21 | 132.0° | 133.3° |
| C20 | C19 | H18 | 119.9° | 120.0° |
| C20 | N21 | C22 | 108.4° | 108.4° |
| C20 | N21 | H19 | 125.8° | 125.8° |
| N21 | C22 | O23 | 126.3° | 125.1° |
| C22 | N21 | H19 | 125.8° | 125.8° |
| H3 | C07 | H4 | 109.4° | 109.5° |
| H5 | C08 | H6 | 109.4° | 109.5° |
| H7 | C09 | H8 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.8° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H22 | C25 | H9 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C28 | C03 | 180.0° | 179.7° |
| F01 | C02 | C28 | C27 | 179.9° | 179.8° |
| F01 | C02 | C03 | C04 | 180.0° | 180.0° |
| F01 | C02 | C03 | H1 | 0.0° | 0.1° |
| F01 | C02 | C28 | H25 | 0.1° | 0.0° |
| C02 | C28 | C27 | H25 | 180.0° | 179.7° |
| C02 | C28 | C27 | C05 | 0.2° | 0.5° |
| C28 | C02 | C03 | C04 | 0.0° | 0.3° |
| C28 | C02 | C03 | H1 | 180.0° | 179.8° |
| C02 | C28 | C27 | H24 | 179.8° | 179.7° |
| C27 | C28 | C02 | C03 | 0.2° | 0.6° |
| C28 | C27 | C05 | H24 | 180.0° | 179.8° |
| C28 | C27 | C05 | C04 | 0.2° | 0.3° |
| C28 | C27 | C05 | C06 | 179.5° | 179.7° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C28 | H25 | 179.8° | 179.7° |
| C27 | C05 | C04 | C03 | 0.1° | 0.0° |
| C27 | C05 | C04 | C06 | 179.3° | 180.0° |
| C27 | C05 | C06 | O26 | 8.7° | 179.9° |
| C27 | C05 | C06 | C07 | 170.3° | 0.0° |
| C27 | C05 | C04 | H2 | 179.9° | 180.0° |
| C05 | C27 | C28 | H25 | 179.7° | 179.7° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C04 | C05 | C06 | O26 | 172.0° | 0.0° |
| C04 | C05 | C06 | C07 | 9.1° | 180.0° |
| C05 | C04 | C03 | H1 | 180.0° | 179.9° |
| C04 | C05 | C27 | H24 | 179.8° | 180.0° |
| C05 | C06 | O26 | C07 | 179.0° | 179.9° |
| C05 | C06 | C07 | C08 | 138.6° | 180.0° |
| C06 | C05 | C04 | H2 | 0.6° | 0.0° |
| C05 | C06 | C07 | H3 | 101.1° | 60.0° |
| C05 | C06 | C07 | H4 | 18.4° | 60.0° |
| C06 | C05 | C27 | H24 | 0.5° | 0.0° |
| O26 | C06 | C07 | C08 | 40.3° | 0.0° |
| O26 | C06 | C07 | H3 | 79.9° | 120.0° |
| O26 | C06 | C07 | H4 | 160.6° | 120.0° |
| C06 | C07 | C08 | H3 | 120.3° | 120.0° |
| C06 | C07 | C08 | H4 | 120.3° | 120.0° |
| C06 | C07 | C08 | C09 | 129.4° | 180.0° |
| C06 | C07 | H3 | H4 | 119.2° | 120.0° |
| C06 | C07 | C08 | H5 | 110.5° | 60.0° |
| C06 | C07 | C08 | H6 | 9.2° | 60.0° |
| C07 | C08 | C09 | H5 | 120.2° | 120.0° |
| C07 | C08 | C09 | H6 | 120.2° | 120.0° |
| C07 | C08 | C09 | N10 | 169.0° | 180.0° |
| C08 | C07 | H3 | H4 | 119.2° | 120.1° |
| C07 | C08 | H5 | H6 | 119.5° | 120.0° |
| C07 | C08 | C09 | H7 | 48.8° | 60.0° |
| C07 | C08 | C09 | H8 | 70.7° | 60.0° |
| C08 | C09 | N10 | C11 | 27.2° | 171.0° |
| C08 | C09 | N10 | H7 | 120.3° | 120.0° |
| C08 | C09 | N10 | H8 | 120.3° | 120.0° |
| C08 | C09 | N10 | C25 | 152.9° | 66.1° |
| C09 | C08 | C07 | H3 | 9.1° | 60.0° |
| C09 | C08 | C07 | H4 | 110.4° | 60.0° |
| C09 | C08 | H5 | H6 | 119.5° | 120.0° |
| C08 | C09 | H7 | H8 | 119.3° | 120.0° |
| C12 | C11 | N10 | H10 | 120.8° | 119.7° |
| C12 | C11 | N10 | H11 | 120.8° | 119.8° |
| C11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C11 | C12 | C13 | H13 | 120.3° | 120.1° |
| C12 | C11 | N10 | C09 | 177.1° | 167.5° |
| C12 | C11 | N10 | C25 | 56.2° | 69.1° |
| C11 | C12 | C13 | N14 | 156.0° | 163.5° |
| C11 | C12 | C13 | C24 | 13.3° | 16.6° |
| C12 | C11 | H10 | H11 | 117.5° | 120.6° |
| C11 | C12 | H12 | H13 | 118.9° | 119.8° |
| N10 | C11 | C12 | C13 | 33.6° | 49.1° |
| C11 | N10 | C09 | C25 | 125.7° | 123.0° |
| C11 | N10 | C25 | C24 | 30.8° | 51.1° |
| C11 | N10 | C09 | H7 | 147.5° | 69.0° |
| C11 | N10 | C09 | H8 | 93.0° | 51.0° |
| N10 | C11 | H10 | H11 | 117.5° | 120.5° |
| N10 | C11 | C12 | H12 | 153.9° | 169.1° |
| N10 | C11 | C12 | H13 | 86.8° | 71.0° |
| C11 | N10 | C25 | H22 | 151.5° | 171.3° |
| C11 | N10 | C25 | H9 | 90.0° | 69.2° |
| C12 | C13 | N14 | C24 | 169.0° | 179.9° |
| C12 | C13 | N14 | C15 | 34.8° | 7.8° |
| C12 | C13 | N14 | C22 | 145.1° | 172.4° |
| C12 | C13 | C24 | C25 | 37.9° | 0.4° |
| C13 | C12 | C11 | H10 | 154.4° | 70.5° |
| C13 | C12 | C11 | H11 | 87.2° | 168.8° |
| C13 | C12 | H12 | H13 | 118.9° | 119.9° |
| C12 | C13 | C24 | H20 | 142.1° | 179.7° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | N14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | H15 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C09 | N10 | C25 | C24 | 152.3° | 174.5° |
| N10 | C09 | C08 | H5 | 70.8° | 60.0° |
| N10 | C09 | C08 | H6 | 48.8° | 60.0° |
| N10 | C09 | H7 | H8 | 119.3° | 120.0° |
| C09 | N10 | C11 | H10 | 62.2° | 72.8° |
| C09 | N10 | C11 | H11 | 56.3° | 47.8° |
| C09 | N10 | C25 | H22 | 87.0° | 65.3° |
| C09 | N10 | C25 | H9 | 31.5° | 54.2° |
| C16 | C15 | N14 | C13 | 0.1° | 0.1° |
| C16 | C15 | N14 | C20 | 180.0° | 180.0° |
| C16 | C15 | N14 | C22 | 180.0° | 179.8° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C16 | C15 | C20 | N21 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| N10 | C25 | C24 | C13 | 17.0° | 17.1° |
| N10 | C25 | C24 | H22 | 120.7° | 120.2° |
| N10 | C25 | C24 | H9 | 120.7° | 120.3° |
| C25 | N10 | C09 | H7 | 86.8° | 53.9° |
| C25 | N10 | C09 | H8 | 32.7° | 173.9° |
| C25 | N10 | C11 | H10 | 177.0° | 50.6° |
| C25 | N10 | C11 | H11 | 64.5° | 171.2° |
| N10 | C25 | C24 | H20 | 163.0° | 163.0° |
| N10 | C25 | H22 | H9 | 117.7° | 119.6° |
| C18 | C19 | C20 | C15 | 0.1° | 0.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H16 | 179.9° | 180.0° |
| C13 | N14 | C15 | C22 | 179.9° | 179.8° |
| C13 | N14 | C15 | C20 | 179.9° | 180.0° |
| N14 | C13 | C24 | C25 | 131.5° | 179.7° |
| C13 | N14 | C22 | N21 | 180.0° | 179.8° |
| C13 | N14 | C22 | O23 | 0.1° | 0.1° |
| N14 | C13 | C12 | H12 | 83.6° | 43.5° |
| N14 | C13 | C12 | H13 | 35.7° | 76.4° |
| N14 | C13 | C24 | H20 | 48.5° | 0.2° |
| C24 | C13 | N14 | C15 | 134.2° | 172.1° |
| C24 | C13 | N14 | C22 | 45.9° | 7.7° |
| C13 | C24 | C25 | H20 | 180.0° | 179.9° |
| C24 | C13 | C12 | H12 | 107.0° | 136.6° |
| C24 | C13 | C12 | H13 | 133.7° | 103.5° |
| C13 | C24 | C25 | H22 | 103.7° | 137.4° |
| C13 | C24 | C25 | H9 | 137.7° | 103.2° |
| N14 | C15 | C20 | C19 | 179.9° | 180.0° |
| N14 | C15 | C20 | N21 | 0.0° | 0.0° |
| C15 | N14 | C22 | N21 | 0.1° | 0.4° |
| C15 | N14 | C22 | O23 | 179.9° | 179.7° |
| N14 | C15 | C16 | H15 | 0.0° | 0.0° |
| C20 | C15 | N14 | C22 | 0.0° | 0.2° |
| C15 | C20 | C19 | N21 | 180.0° | 180.0° |
| C15 | C20 | N21 | C22 | 0.1° | 0.2° |
| C20 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C20 | C19 | H18 | 179.9° | 180.0° |
| C15 | C20 | N21 | H19 | 179.9° | 180.0° |
| N14 | C22 | N21 | C20 | 0.1° | 0.4° |
| N14 | C22 | N21 | O23 | 179.9° | 179.9° |
| N14 | C22 | N21 | H19 | 179.9° | 179.9° |
| C24 | C25 | H22 | H9 | 117.7° | 119.6° |
| C19 | C20 | N21 | C22 | 179.9° | 179.7° |
| C20 | C19 | C18 | H17 | 180.0° | 179.9° |
| C19 | C20 | N21 | H19 | 0.1° | 0.0° |
| C20 | N21 | C22 | H19 | 180.0° | 179.8° |
| C20 | N21 | C22 | O23 | 179.8° | 179.7° |
| N21 | C20 | C19 | H18 | 0.1° | 0.0° |
| O23 | C22 | N21 | H19 | 0.1° | 0.1° |
| H1 | C03 | C04 | H2 | 0.0° | 0.0° |
| H3 | C07 | C08 | H5 | 129.3° | 180.0° |
| H3 | C07 | C08 | H6 | 111.1° | 60.0° |
| H4 | C07 | C08 | H5 | 9.8° | 60.0° |
| H4 | C07 | C08 | H6 | 129.4° | 180.0° |
| H5 | C08 | C09 | H7 | 168.9° | 180.0° |
| H5 | C08 | C09 | H8 | 49.5° | 60.0° |
| H6 | C08 | C09 | H7 | 71.4° | 60.0° |
| H6 | C08 | C09 | H8 | 169.1° | 180.0° |
| H10 | C11 | C12 | H12 | 85.3° | 49.5° |
| H10 | C11 | C12 | H13 | 34.0° | 169.4° |
| H11 | C11 | C12 | H12 | 33.1° | 71.1° |
| H11 | C11 | C12 | H13 | 152.4° | 48.7° |
| H15 | C16 | C17 | H16 | 0.1° | 0.0° |
| H16 | C17 | C18 | H17 | 0.1° | 0.0° |
| H17 | C18 | C19 | H18 | 0.0° | 0.1° |
| H20 | C24 | C25 | H22 | 76.3° | 42.7° |
| H20 | C24 | C25 | H9 | 42.2° | 76.7° |
| H24 | C27 | C28 | H25 | 0.3° | 0.0° |
