UXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.32Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | S14 | sing | 1.77Å | 1.74Å | Aromatic |
| O28 | C27 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.46Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C27 | N03 | sing | 1.35Å | 1.34Å | |
| C27 | N26 | sing | 1.34Å | 1.35Å | |
| N10 | C09 | sing | 1.39Å | 1.36Å | Aromatic |
| N10 | C15 | sing | 1.36Å | 1.31Å | Aromatic |
| N03 | C04 | sing | 1.39Å | 1.36Å | |
| N26 | C24 | sing | 1.35Å | 1.33Å | |
| C09 | C08 | doub | 1.34Å | 1.38Å | Aromatic |
| S14 | C15 | sing | 1.77Å | 1.73Å | Aromatic |
| C04 | N05 | sing | 1.33Å | 1.36Å | Aromatic |
| C04 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.33Å | Aromatic |
| C24 | C23 | sing | 1.41Å | 1.41Å | |
| C24 | O25 | doub | 1.22Å | 1.19Å | |
| N05 | C06 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | C19 | sing | 1.54Å | 1.46Å | |
| C20 | O21 | sing | 1.44Å | 1.47Å | |
| C23 | N17 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C19 | C22 | sing | 1.54Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C06 | N17 | sing | 1.35Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| O21 | C22 | sing | 1.44Å | 1.46Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 127.3° | 127.2° |
| C13 | C12 | S14 | 126.6° | 127.2° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.4° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C11 | N10 | 114.3° | 118.7° |
| C11 | C12 | S14 | 106.1° | 105.6° |
| C12 | C11 | H17 | 122.9° | 120.7° |
| C11 | N10 | C09 | 133.6° | 138.9° |
| C11 | N10 | C15 | 118.1° | 115.5° |
| N10 | C11 | H17 | 122.8° | 120.6° |
| C12 | S14 | C15 | 94.2° | 94.3° |
| O28 | C27 | N03 | 119.1° | 119.1° |
| O28 | C27 | N26 | 120.6° | 119.2° |
| N03 | C02 | C01 | 109.5° | 109.5° |
| C02 | N03 | C27 | 119.9° | 120.0° |
| C02 | N03 | C04 | 119.8° | 120.0° |
| N03 | C02 | H11 | 109.5° | 109.5° |
| N03 | C02 | H12 | 109.4° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C01 | C02 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 109.5° | 109.5° |
| N03 | C27 | N26 | 120.3° | 121.7° |
| C27 | N03 | C04 | 120.3° | 120.1° |
| C27 | N26 | C24 | 121.0° | 121.0° |
| C27 | N26 | H21 | 119.4° | 119.5° |
| C09 | N10 | C15 | 108.2° | 105.6° |
| N10 | C09 | C08 | 106.2° | 107.4° |
| N10 | C09 | H15 | 126.9° | 126.2° |
| N10 | C15 | S14 | 107.2° | 105.8° |
| N10 | C15 | N16 | 109.6° | 109.6° |
| N03 | C04 | N05 | 131.4° | 133.9° |
| N03 | C04 | C23 | 121.1° | 118.9° |
| N26 | C24 | C23 | 120.1° | 119.2° |
| N26 | C24 | O25 | 119.3° | 120.4° |
| C24 | N26 | H21 | 119.5° | 119.5° |
| C09 | C08 | N16 | 107.5° | 108.4° |
| C09 | C08 | C07 | 129.2° | 125.7° |
| C08 | C09 | H15 | 126.9° | 126.3° |
| S14 | C15 | N16 | 143.2° | 144.6° |
| N05 | C04 | C23 | 107.5° | 107.3° |
| C04 | N05 | C06 | 108.2° | 109.8° |
| C04 | C23 | C24 | 117.1° | 119.2° |
| C04 | C23 | N17 | 106.2° | 106.3° |
| C15 | N16 | C08 | 108.5° | 109.0° |
| C23 | C24 | O25 | 120.6° | 120.4° |
| C24 | C23 | N17 | 136.6° | 134.6° |
| N05 | C06 | N17 | 109.4° | 109.7° |
| N05 | C06 | C07 | 125.3° | 125.1° |
| C19 | C20 | O21 | 90.3° | 85.6° |
| C20 | C19 | C22 | 89.8° | 85.8° |
| C20 | C19 | C18 | 112.1° | 113.8° |
| C19 | C20 | H4 | 114.0° | 113.8° |
| C19 | C20 | H5 | 114.0° | 113.9° |
| C20 | C19 | H20 | 114.0° | 113.8° |
| C20 | O21 | C22 | 89.5° | 93.3° |
| O21 | C20 | H4 | 114.0° | 113.8° |
| O21 | C20 | H5 | 114.0° | 113.9° |
| C23 | N17 | C06 | 108.6° | 107.0° |
| C23 | N17 | C18 | 126.8° | 126.5° |
| N16 | C08 | C07 | 123.3° | 125.9° |
| C08 | C07 | C06 | 112.9° | 109.5° |
| C08 | C07 | H13 | 108.6° | 109.5° |
| C08 | C07 | H14 | 108.6° | 109.4° |
| C22 | C19 | C18 | 112.2° | 113.8° |
| C19 | C22 | O21 | 90.3° | 85.5° |
| C19 | C22 | H6 | 114.0° | 113.9° |
| C19 | C22 | H7 | 114.1° | 113.9° |
| C22 | C19 | H20 | 113.9° | 113.8° |
| C19 | C18 | N17 | 111.7° | 109.5° |
| C19 | C18 | H18 | 108.9° | 109.5° |
| C19 | C18 | H19 | 108.9° | 109.5° |
| C18 | C19 | H20 | 112.9° | 113.1° |
| N17 | C06 | C07 | 125.3° | 125.2° |
| C06 | N17 | C18 | 124.6° | 126.5° |
| C06 | C07 | H13 | 108.6° | 109.5° |
| C06 | C07 | H14 | 108.6° | 109.5° |
| O21 | C22 | H6 | 114.0° | 113.9° |
| O21 | C22 | H7 | 114.0° | 114.0° |
| N17 | C18 | H18 | 108.9° | 109.4° |
| N17 | C18 | H19 | 108.9° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 113.1° |
| H6 | C22 | H7 | 109.5° | 113.0° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C02 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | S14 | 179.8° | 179.6° |
| C13 | C12 | C11 | N10 | 180.0° | 180.0° |
| C13 | C12 | S14 | C15 | 180.0° | 180.0° |
| C12 | C13 | H1 | H2 | 120.0° | 119.9° |
| C12 | C13 | H1 | H3 | 120.0° | 120.1° |
| C12 | C13 | H2 | H3 | 120.0° | 120.1° |
| C13 | C12 | C11 | H17 | 0.1° | 0.3° |
| C12 | C11 | N10 | H17 | 180.0° | 179.7° |
| C12 | C11 | N10 | C09 | 179.8° | 179.9° |
| C12 | C11 | N10 | C15 | 0.0° | 0.1° |
| C11 | C12 | S14 | C15 | 0.2° | 0.4° |
| C11 | C12 | C13 | H1 | 179.8° | 90.0° |
| C11 | C12 | C13 | H2 | 60.2° | 150.1° |
| C11 | C12 | C13 | H3 | 59.7° | 30.0° |
| N10 | C11 | C12 | S14 | 0.1° | 0.4° |
| C11 | N10 | C09 | C15 | 179.9° | 180.0° |
| C11 | N10 | C09 | C08 | 180.0° | 180.0° |
| C11 | N10 | C15 | S14 | 0.1° | 0.2° |
| C11 | N10 | C15 | N16 | 179.8° | 180.0° |
| C11 | N10 | C09 | H15 | 0.0° | 0.0° |
| C12 | S14 | C15 | N10 | 0.2° | 0.4° |
| C12 | S14 | C15 | N16 | 179.8° | 179.9° |
| S14 | C12 | C13 | H1 | 0.0° | 90.4° |
| S14 | C12 | C13 | H2 | 120.0° | 29.5° |
| S14 | C12 | C13 | H3 | 120.0° | 149.5° |
| S14 | C12 | C11 | H17 | 179.9° | 179.9° |
| O28 | C27 | N03 | C02 | 0.5° | 0.9° |
| O28 | C27 | N03 | N26 | 179.7° | 179.1° |
| O28 | C27 | N03 | C04 | 179.8° | 179.9° |
| O28 | C27 | N26 | C24 | 179.8° | 179.6° |
| O28 | C27 | N26 | H21 | 0.2° | 0.4° |
| N03 | C02 | C01 | H11 | 120.0° | 120.0° |
| N03 | C02 | C01 | H12 | 120.0° | 120.0° |
| C02 | N03 | C27 | C04 | 179.6° | 179.2° |
| C02 | N03 | C27 | N26 | 179.7° | 180.0° |
| C02 | N03 | C04 | N05 | 0.3° | 0.3° |
| C02 | N03 | C04 | C23 | 179.8° | 179.7° |
| N03 | C02 | C01 | H8 | 180.0° | 60.0° |
| N03 | C02 | C01 | H9 | 60.0° | 60.0° |
| N03 | C02 | C01 | H10 | 60.0° | 180.0° |
| N03 | C02 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | N03 | C27 | 88.5° | 90.0° |
| C01 | C02 | N03 | C04 | 91.1° | 90.9° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | H11 | H12 | 120.0° | 120.0° |
| N03 | C27 | N26 | C24 | 0.1° | 0.6° |
| C27 | N03 | C04 | N05 | 179.9° | 179.4° |
| C27 | N03 | C04 | C23 | 0.2° | 0.6° |
| C27 | N03 | C02 | H11 | 151.4° | 30.1° |
| C27 | N03 | C02 | H12 | 31.5° | 150.0° |
| N03 | C27 | N26 | H21 | 179.9° | 179.4° |
| N26 | C27 | N03 | C04 | 0.1° | 0.9° |
| C27 | N26 | C24 | H21 | 180.0° | 180.0° |
| C27 | N26 | C24 | C23 | 0.1° | 0.0° |
| C27 | N26 | C24 | O25 | 179.9° | 179.7° |
| N10 | C09 | C08 | H15 | 180.0° | 180.0° |
| C09 | N10 | C15 | S14 | 179.7° | 179.8° |
| C09 | N10 | C15 | N16 | 0.3° | 0.0° |
| N10 | C09 | C08 | N16 | 0.0° | 0.0° |
| N10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C09 | N10 | C11 | H17 | 0.2° | 0.2° |
| C15 | N10 | C09 | C08 | 0.2° | 0.0° |
| N10 | C15 | S14 | N16 | 180.0° | 179.6° |
| N10 | C15 | N16 | C08 | 0.3° | 0.0° |
| C15 | N10 | C09 | H15 | 179.8° | 180.0° |
| C15 | N10 | C11 | H17 | 180.0° | 179.8° |
| N03 | C04 | N05 | C23 | 179.9° | 180.0° |
| N03 | C04 | C23 | C24 | 0.2° | 0.0° |
| N03 | C04 | N05 | C06 | 179.5° | 180.0° |
| N03 | C04 | C23 | N17 | 179.8° | 180.0° |
| C04 | N03 | C02 | H11 | 28.9° | 149.1° |
| C04 | N03 | C02 | H12 | 148.9° | 29.1° |
| N26 | C24 | C23 | C04 | 0.2° | 0.3° |
| N26 | C24 | C23 | O25 | 179.9° | 179.8° |
| N26 | C24 | C23 | N17 | 179.8° | 179.7° |
| C09 | C08 | N16 | C15 | 0.1° | 0.0° |
| C09 | C08 | N16 | C07 | 179.8° | 180.0° |
| C09 | C08 | C07 | C06 | 10.4° | 125.1° |
| C09 | C08 | C07 | H13 | 110.1° | 5.0° |
| C09 | C08 | C07 | H14 | 130.9° | 115.0° |
| S14 | C15 | N16 | C08 | 179.8° | 179.6° |
| N05 | C04 | C23 | C24 | 179.9° | 180.0° |
| N05 | C04 | C23 | N17 | 0.2° | 0.0° |
| C04 | N05 | C06 | N17 | 0.5° | 0.0° |
| C04 | N05 | C06 | C07 | 178.9° | 180.0° |
| C04 | C23 | C24 | N17 | 179.9° | 179.9° |
| C04 | C23 | C24 | O25 | 179.9° | 180.0° |
| C23 | C04 | N05 | C06 | 0.4° | 0.0° |
| C04 | C23 | N17 | C06 | 0.1° | 0.1° |
| C04 | C23 | N17 | C18 | 179.9° | 179.9° |
| C15 | N16 | C08 | C07 | 180.0° | 180.0° |
| C24 | C23 | N17 | C06 | 179.8° | 180.0° |
| C24 | C23 | N17 | C18 | 0.2° | 0.1° |
| C23 | C24 | N26 | H21 | 179.9° | 180.0° |
| O25 | C24 | C23 | N17 | 0.2° | 0.1° |
| O25 | C24 | N26 | H21 | 0.1° | 0.2° |
| N05 | C06 | N17 | C23 | 0.4° | 0.1° |
| N05 | C06 | C07 | C08 | 74.1° | 90.1° |
| N05 | C06 | N17 | C07 | 178.3° | 180.0° |
| N05 | C06 | N17 | C18 | 179.6° | 179.9° |
| N05 | C06 | C07 | H13 | 165.4° | 30.0° |
| N05 | C06 | C07 | H14 | 46.4° | 150.0° |
| C19 | C20 | O21 | H4 | 116.6° | 114.1° |
| C19 | C20 | O21 | H5 | 116.6° | 114.2° |
| C20 | C19 | C22 | C18 | 113.9° | 114.2° |
| C20 | C19 | C22 | H20 | 116.3° | 114.2° |
| C20 | C19 | C18 | H20 | 130.4° | 132.0° |
| C19 | C20 | O21 | C22 | 0.7° | 24.2° |
| C20 | C19 | C18 | N17 | 85.9° | 175.1° |
| C19 | C20 | H4 | H5 | 129.1° | 132.1° |
| C20 | C19 | C22 | H6 | 117.3° | 91.6° |
| C20 | C19 | C22 | H7 | 115.9° | 136.9° |
| C20 | C19 | C18 | H18 | 153.8° | 65.0° |
| C20 | C19 | C18 | H19 | 34.4° | 55.0° |
| O21 | C20 | C19 | C18 | 113.3° | 136.8° |
| O21 | C20 | H4 | H5 | 129.1° | 132.0° |
| C20 | O21 | C22 | H6 | 117.3° | 90.0° |
| C20 | O21 | C22 | H7 | 116.0° | 138.4° |
| O21 | C20 | C19 | H20 | 116.9° | 91.6° |
| C23 | N17 | C18 | C19 | 60.4° | 89.9° |
| C23 | N17 | C06 | C18 | 180.0° | 179.9° |
| C23 | N17 | C06 | C07 | 178.8° | 180.0° |
| C23 | N17 | C18 | H18 | 59.9° | 150.1° |
| C23 | N17 | C18 | H19 | 179.2° | 30.1° |
| N16 | C08 | C07 | C06 | 169.8° | 55.0° |
| N16 | C08 | C07 | H13 | 69.7° | 175.0° |
| N16 | C08 | C07 | H14 | 49.3° | 65.0° |
| N16 | C08 | C09 | H15 | 180.0° | 180.0° |
| C08 | C07 | C06 | N17 | 107.8° | 89.9° |
| C08 | C07 | C06 | H13 | 120.5° | 120.1° |
| C08 | C07 | C06 | H14 | 120.5° | 119.9° |
| C08 | C07 | H13 | H14 | 118.4° | 120.0° |
| C07 | C08 | C09 | H15 | 0.2° | 0.0° |
| C22 | C19 | C18 | H20 | 130.4° | 131.9° |
| C19 | C22 | O21 | H6 | 116.6° | 114.2° |
| C19 | C22 | O21 | H7 | 116.7° | 114.2° |
| C22 | C19 | C18 | N17 | 174.8° | 88.8° |
| C22 | C19 | C20 | H4 | 115.9° | 136.7° |
| C22 | C19 | C20 | H5 | 117.3° | 91.6° |
| C19 | C22 | H6 | H7 | 129.1° | 131.9° |
| C22 | C19 | C18 | H18 | 54.5° | 31.2° |
| C22 | C19 | C18 | H19 | 64.9° | 151.1° |
| C19 | C18 | N17 | C06 | 119.5° | 89.9° |
| C18 | C19 | C22 | O21 | 113.2° | 136.8° |
| C19 | C18 | N17 | H18 | 120.3° | 120.0° |
| C19 | C18 | N17 | H19 | 120.3° | 120.0° |
| C18 | C19 | C20 | H4 | 130.1° | 109.1° |
| C18 | C19 | C20 | H5 | 3.4° | 22.6° |
| C18 | C19 | C22 | H6 | 3.4° | 22.6° |
| C18 | C19 | C22 | H7 | 130.2° | 108.9° |
| C19 | C18 | H18 | H19 | 119.0° | 120.0° |
| N17 | C06 | C07 | H13 | 12.7° | 150.0° |
| N17 | C06 | C07 | H14 | 131.7° | 30.0° |
| C06 | N17 | C18 | H18 | 120.2° | 30.1° |
| C06 | N17 | C18 | H19 | 0.8° | 150.0° |
| C07 | C06 | N17 | C18 | 1.3° | 0.1° |
| C06 | C07 | H13 | H14 | 118.5° | 120.0° |
| C22 | O21 | C20 | H4 | 115.9° | 138.4° |
| C22 | O21 | C20 | H5 | 117.3° | 90.0° |
| O21 | C22 | H6 | H7 | 129.1° | 132.1° |
| O21 | C22 | C19 | H20 | 117.0° | 91.6° |
| N17 | C18 | H18 | H19 | 119.0° | 120.0° |
| N17 | C18 | C19 | H20 | 44.5° | 43.1° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | C19 | H20 | 0.3° | 22.5° |
| H5 | C20 | C19 | H20 | 126.4° | 154.2° |
| H6 | C22 | C19 | H20 | 126.4° | 154.2° |
| H7 | C22 | C19 | H20 | 0.3° | 22.7° |
| H8 | C01 | H9 | H10 | 119.9° | 120.1° |
| H8 | C01 | C02 | H11 | 60.0° | 60.0° |
| H8 | C01 | C02 | H12 | 60.0° | 180.0° |
| H9 | C01 | C02 | H11 | 180.0° | 180.0° |
| H9 | C01 | C02 | H12 | 60.0° | 60.0° |
| H10 | C01 | C02 | H11 | 60.0° | 60.0° |
| H10 | C01 | C02 | H12 | NaN° | 60.0° |
| H18 | C18 | C19 | H20 | 75.8° | 163.1° |
| H19 | C18 | C19 | H20 | 164.8° | 76.9° |
