UXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.47Å | |
| O13 | C14 | sing | 1.43Å | 1.46Å | |
| C09 | N08 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.53Å | 1.47Å | |
| C10 | N08 | sing | 1.47Å | 1.47Å | |
| N08 | S06 | sing | 1.66Å | 1.72Å | |
| O16 | S06 | doub | 1.42Å | 1.46Å | |
| S06 | O07 | doub | 1.42Å | 1.47Å | |
| S06 | C05 | sing | 1.76Å | 1.79Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.47Å | 1.52Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | 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 | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C01 | O18 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | O13 | 111.9° | 109.5° |
| C12 | C11 | C10 | 112.7° | 109.2° |
| C12 | C11 | H10 | 108.7° | 109.6° |
| C12 | C11 | H11 | 108.7° | 109.6° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 108.9° | 109.5° |
| C12 | O13 | C14 | 109.0° | 114.1° |
| O13 | C12 | H12 | 108.9° | 109.4° |
| O13 | C12 | H13 | 108.9° | 109.5° |
| C11 | C10 | C15 | 111.9° | 109.1° |
| C11 | C10 | N08 | 111.0° | 109.6° |
| C11 | C10 | H9 | 107.1° | 109.6° |
| C10 | C11 | H10 | 108.6° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| O13 | C14 | C15 | 112.3° | 109.4° |
| O13 | C14 | H14 | 108.8° | 109.5° |
| O13 | C14 | H15 | 108.8° | 109.5° |
| C09 | N08 | C10 | 119.4° | 120.0° |
| C09 | N08 | S06 | 119.4° | 120.0° |
| N08 | C09 | H6 | 109.5° | 109.5° |
| N08 | C09 | H7 | 109.5° | 109.5° |
| N08 | C09 | H8 | 109.4° | 109.5° |
| C14 | C15 | C10 | 112.5° | 109.2° |
| C15 | C14 | H14 | 108.8° | 109.4° |
| C15 | C14 | H15 | 108.8° | 109.5° |
| C14 | C15 | H16 | 108.7° | 109.5° |
| C14 | C15 | H17 | 108.7° | 109.5° |
| C15 | C10 | N08 | 112.5° | 109.5° |
| C15 | C10 | H9 | 107.1° | 109.5° |
| C10 | C15 | H16 | 108.7° | 109.6° |
| C10 | C15 | H17 | 108.7° | 109.5° |
| C10 | N08 | S06 | 120.4° | 120.0° |
| N08 | C10 | H9 | 107.0° | 109.6° |
| N08 | S06 | O16 | 119.1° | 106.4° |
| N08 | S06 | O07 | 112.1° | 106.4° |
| N08 | S06 | C05 | 107.2° | 107.2° |
| O16 | S06 | O07 | 102.8° | 123.2° |
| O16 | S06 | C05 | 104.2° | 106.4° |
| O07 | S06 | C05 | 111.1° | 106.4° |
| S06 | C05 | C04 | 117.6° | 119.8° |
| S06 | C05 | C16 | 120.2° | 119.9° |
| C05 | C04 | C03 | 119.3° | 120.2° |
| C04 | C05 | C16 | 122.2° | 120.4° |
| C05 | C04 | H5 | 120.3° | 120.0° |
| C04 | C03 | C02 | 119.0° | 119.9° |
| C04 | C03 | H4 | 120.5° | 120.1° |
| C03 | C04 | H5 | 120.3° | 119.9° |
| C05 | C16 | C17 | 118.3° | 120.2° |
| C05 | C16 | H18 | 120.9° | 119.9° |
| C03 | C02 | C17 | 121.4° | 119.6° |
| C03 | C02 | C01 | 117.6° | 120.2° |
| C02 | C03 | H4 | 120.5° | 120.0° |
| C16 | C17 | C02 | 119.8° | 119.8° |
| C17 | C16 | H18 | 120.8° | 119.9° |
| C16 | C17 | H19 | 120.1° | 120.1° |
| C17 | C02 | C01 | 121.0° | 120.2° |
| C02 | C17 | H19 | 120.1° | 120.1° |
| C02 | C01 | H1 | 124.2° | 120.0° |
| C02 | C01 | O18 | 111.6° | 120.1° |
| H1 | C01 | O18 | 124.2° | 120.0° |
| H6 | C09 | H7 | 109.4° | 109.4° |
| H6 | C09 | H8 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
| H16 | C15 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | O13 | H12 | 120.4° | 120.0° |
| C11 | C12 | O13 | H13 | 120.4° | 120.0° |
| C12 | C11 | C10 | H10 | 120.5° | 119.9° |
| C12 | C11 | C10 | H11 | 120.5° | 120.0° |
| C11 | C12 | O13 | C14 | 60.3° | 61.1° |
| C12 | C11 | C10 | C15 | 46.5° | 56.9° |
| C12 | C11 | C10 | N08 | 173.0° | 176.8° |
| C12 | C11 | C10 | H9 | 70.5° | 62.9° |
| C12 | C11 | H10 | H11 | 118.6° | 120.3° |
| C11 | C12 | H12 | H13 | 118.9° | 120.0° |
| O13 | C12 | C11 | C10 | 9.4° | 57.6° |
| C12 | O13 | C14 | C15 | 54.6° | 61.1° |
| O13 | C12 | C11 | H10 | 111.1° | 62.2° |
| O13 | C12 | C11 | H11 | 129.8° | 177.5° |
| O13 | C12 | H12 | H13 | 118.9° | 120.0° |
| C12 | O13 | C14 | H14 | 65.8° | 58.9° |
| C12 | O13 | C14 | H15 | 175.1° | 178.9° |
| C11 | C10 | N08 | C09 | 55.3° | 59.6° |
| C11 | C10 | C15 | C14 | 52.0° | 56.9° |
| C11 | C10 | C15 | N08 | 125.7° | 119.9° |
| C11 | C10 | C15 | H9 | 117.0° | 119.9° |
| C11 | C10 | N08 | H9 | 116.5° | 120.3° |
| C11 | C10 | N08 | S06 | 114.5° | 120.4° |
| C10 | C11 | H10 | H11 | 118.5° | 120.1° |
| C10 | C11 | C12 | H12 | 111.0° | 177.6° |
| C10 | C11 | C12 | H13 | 129.7° | 62.4° |
| C11 | C10 | C15 | H16 | 68.5° | 176.8° |
| C11 | C10 | C15 | H17 | 172.4° | 62.9° |
| O13 | C14 | C15 | H14 | 120.4° | 120.0° |
| O13 | C14 | C15 | H15 | 120.4° | 120.1° |
| O13 | C14 | C15 | C10 | 0.9° | 57.6° |
| C14 | O13 | C12 | H12 | 60.1° | 178.9° |
| C14 | O13 | C12 | H13 | 179.3° | 58.9° |
| O13 | C14 | H14 | H15 | 118.7° | 120.1° |
| O13 | C14 | C15 | H16 | 119.5° | 177.5° |
| O13 | C14 | C15 | H17 | 121.4° | 62.3° |
| C09 | N08 | C10 | C15 | 70.9° | 60.0° |
| C09 | N08 | C10 | S06 | 169.8° | 180.0° |
| C09 | N08 | S06 | O16 | 17.5° | 156.4° |
| C09 | N08 | S06 | O07 | 137.5° | 23.5° |
| C09 | N08 | S06 | C05 | 100.3° | 89.9° |
| N08 | C09 | H6 | H7 | 120.0° | 120.0° |
| N08 | C09 | H6 | H8 | 120.0° | 120.0° |
| N08 | C09 | H7 | H8 | 120.0° | 120.0° |
| C09 | N08 | C10 | H9 | 171.8° | 179.8° |
| C14 | C15 | C10 | H16 | 120.5° | 119.9° |
| C14 | C15 | C10 | H17 | 120.4° | 119.9° |
| C14 | C15 | C10 | N08 | 177.6° | 176.8° |
| C14 | C15 | C10 | H9 | 65.0° | 63.0° |
| C15 | C14 | H14 | H15 | 118.7° | 120.0° |
| C14 | C15 | H16 | H17 | 118.6° | 120.1° |
| C15 | C10 | N08 | H9 | 117.3° | 120.2° |
| C15 | C10 | N08 | S06 | 119.3° | 120.0° |
| C15 | C10 | C11 | H10 | 167.0° | 63.0° |
| C15 | C10 | C11 | H11 | 74.0° | 176.9° |
| C10 | C15 | C14 | H14 | 121.4° | 62.4° |
| C10 | C15 | C14 | H15 | 119.5° | 177.6° |
| C10 | C15 | H16 | H17 | 118.6° | 120.2° |
| C10 | N08 | S06 | O16 | 152.3° | 23.5° |
| C10 | N08 | S06 | O07 | 32.3° | 156.5° |
| C10 | N08 | S06 | C05 | 89.9° | 90.1° |
| C10 | N08 | C09 | H6 | 180.0° | 90.0° |
| C10 | N08 | C09 | H7 | 60.0° | 150.0° |
| C10 | N08 | C09 | H8 | 60.0° | 30.0° |
| N08 | C10 | C11 | H10 | 66.5° | 56.9° |
| N08 | C10 | C11 | H11 | 52.6° | 63.2° |
| N08 | C10 | C15 | H16 | 57.2° | 63.3° |
| N08 | C10 | C15 | H17 | 61.9° | 57.0° |
| N08 | S06 | O16 | O07 | 124.6° | 122.9° |
| N08 | S06 | O16 | C05 | 119.4° | 114.1° |
| N08 | S06 | O07 | C05 | 119.9° | 114.1° |
| N08 | S06 | C05 | C04 | 33.3° | 90.0° |
| N08 | S06 | C05 | C16 | 147.3° | 89.9° |
| S06 | N08 | C09 | H6 | 10.1° | 90.0° |
| S06 | N08 | C09 | H7 | 109.9° | 30.0° |
| S06 | N08 | C09 | H8 | 130.1° | 150.0° |
| S06 | N08 | C10 | H9 | 2.0° | 0.2° |
| O16 | S06 | O07 | C05 | 111.0° | 123.0° |
| O16 | S06 | C05 | C04 | 93.9° | 23.6° |
| O16 | S06 | C05 | C16 | 85.5° | 156.5° |
| O07 | S06 | C05 | C04 | 156.1° | 156.5° |
| O07 | S06 | C05 | C16 | 24.5° | 23.6° |
| S06 | C05 | C04 | C16 | 179.4° | 179.9° |
| S06 | C05 | C04 | C03 | 179.7° | 180.0° |
| S06 | C05 | C16 | C17 | 179.9° | 180.0° |
| S06 | C05 | C04 | H5 | 0.3° | 0.0° |
| S06 | C05 | C16 | H18 | 0.1° | 0.1° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C16 | C17 | 0.7° | 0.1° |
| C05 | C04 | C03 | H4 | 179.9° | 179.9° |
| C04 | C05 | C16 | H18 | 179.3° | 179.9° |
| C03 | C04 | C05 | C16 | 0.3° | 0.1° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C17 | 0.2° | 0.0° |
| C04 | C03 | C02 | C01 | 179.9° | 179.7° |
| C05 | C16 | C17 | H18 | 180.0° | 179.9° |
| C05 | C16 | C17 | C02 | 0.9° | 0.0° |
| C16 | C05 | C04 | H5 | 179.7° | 180.0° |
| C05 | C16 | C17 | H19 | 179.1° | 179.7° |
| C03 | C02 | C17 | C16 | 0.7° | 0.0° |
| C03 | C02 | C17 | C01 | 179.9° | 179.7° |
| C03 | C02 | C01 | H1 | 22.2° | 0.3° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C03 | C02 | C17 | H19 | 179.3° | 179.7° |
| C03 | C02 | C01 | O18 | 157.8° | 180.0° |
| C16 | C17 | C02 | H19 | 180.0° | 179.7° |
| C16 | C17 | C02 | C01 | 179.5° | 179.7° |
| C17 | C02 | C01 | H1 | 157.9° | 180.0° |
| C17 | C02 | C03 | H4 | 179.8° | 180.0° |
| C02 | C17 | C16 | H18 | 179.1° | 179.9° |
| C17 | C02 | C01 | O18 | 22.1° | 0.3° |
| C02 | C01 | H1 | O18 | 180.0° | 179.7° |
| C01 | C02 | C03 | H4 | 0.1° | 0.3° |
| C01 | C02 | C17 | H19 | 0.6° | 0.1° |
| H4 | C03 | C04 | H5 | 0.0° | 0.0° |
| H6 | C09 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 50.0° | 177.2° |
| H9 | C10 | C11 | H11 | 169.0° | 57.1° |
| H9 | C10 | C15 | H16 | 174.5° | 56.9° |
| H9 | C10 | C15 | H17 | 55.4° | 177.2° |
| H10 | C11 | C12 | H12 | 128.5° | 57.7° |
| H10 | C11 | C12 | H13 | 9.3° | 177.7° |
| H11 | C11 | C12 | H12 | 9.4° | 62.5° |
| H11 | C11 | C12 | H13 | 109.8° | 57.5° |
| H14 | C14 | C15 | H16 | 0.9° | 57.5° |
| H14 | C14 | C15 | H17 | 118.2° | 177.7° |
| H15 | C14 | C15 | H16 | 120.0° | 62.4° |
| H15 | C14 | C15 | H17 | 1.0° | 57.7° |
| H18 | C16 | C17 | H19 | 0.9° | 0.4° |
