U6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.52Å | |
| C3 | N1 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| N1 | C6 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.47Å | 1.50Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| O4 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.65Å | |
| O2 | S1 | doub | 1.42Å | 1.49Å | |
| S1 | O3 | doub | 1.42Å | 1.50Å | |
| S1 | N3 | sing | 1.66Å | 1.53Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 121.2° | 109.5° |
| C1 | C2 | H20 | 106.5° | 109.5° |
| C1 | C2 | H21 | 106.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.4° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C2 | C1 | H24 | 109.5° | 109.4° |
| C2 | N1 | C3 | 111.3° | 111.0° |
| C2 | N1 | C6 | 114.1° | 111.0° |
| N1 | C2 | H20 | 106.5° | 109.5° |
| N1 | C2 | H21 | 106.5° | 109.5° |
| N1 | C3 | C4 | 103.9° | 104.8° |
| C3 | N1 | C6 | 113.2° | 108.6° |
| N1 | C3 | H18 | 110.8° | 110.4° |
| N1 | C3 | H19 | 110.8° | 110.4° |
| C3 | C4 | C5 | 106.9° | 101.7° |
| C3 | C4 | H4 | 110.1° | 111.0° |
| C3 | C4 | H5 | 110.1° | 111.1° |
| C4 | C3 | H18 | 110.8° | 110.3° |
| C4 | C3 | H19 | 110.9° | 110.4° |
| N1 | C6 | C5 | 103.9° | 107.2° |
| N1 | C6 | C7 | 109.8° | 109.9° |
| N1 | C6 | H8 | 109.4° | 109.9° |
| C4 | C5 | C6 | 107.1° | 103.0° |
| C5 | C4 | H4 | 110.1° | 111.0° |
| C5 | C4 | H5 | 110.1° | 111.0° |
| C4 | C5 | H6 | 110.0° | 110.7° |
| C4 | C5 | H7 | 110.1° | 110.7° |
| C5 | C6 | C7 | 116.0° | 109.9° |
| C6 | C5 | H6 | 110.1° | 110.7° |
| C6 | C5 | H7 | 110.1° | 110.8° |
| C5 | C6 | H8 | 109.0° | 109.9° |
| C6 | C7 | N2 | 117.5° | 109.4° |
| C7 | C6 | H8 | 108.5° | 110.0° |
| C6 | C7 | H9 | 107.4° | 109.5° |
| C6 | C7 | H10 | 107.4° | 109.5° |
| O1 | C8 | N2 | 116.4° | 120.0° |
| O1 | C8 | C9 | 115.1° | 120.0° |
| C7 | N2 | C8 | 118.1° | 120.0° |
| N2 | C7 | H9 | 107.4° | 109.4° |
| N2 | C7 | H10 | 107.4° | 109.5° |
| C7 | N2 | H17 | 121.0° | 120.0° |
| N2 | C8 | C9 | 128.5° | 120.0° |
| C8 | N2 | H17 | 120.9° | 120.0° |
| C8 | C9 | C10 | 117.6° | 120.2° |
| C8 | C9 | C14 | 122.0° | 120.2° |
| C15 | O4 | C10 | 120.2° | 117.0° |
| O4 | C15 | H11 | 109.5° | 109.5° |
| O4 | C15 | H12 | 109.5° | 109.4° |
| O4 | C15 | H13 | 109.5° | 109.4° |
| O4 | C10 | C9 | 117.9° | 120.2° |
| O4 | C10 | C11 | 122.6° | 120.1° |
| C9 | C10 | C11 | 119.5° | 119.7° |
| C10 | C9 | C14 | 120.3° | 119.7° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H15 | 120.1° | 120.0° |
| C9 | C14 | C13 | 121.7° | 119.9° |
| C9 | C14 | H16 | 119.2° | 120.0° |
| C14 | C13 | C12 | 116.9° | 120.3° |
| C14 | C13 | S1 | 120.7° | 119.8° |
| C13 | C14 | H16 | 119.2° | 120.1° |
| C11 | C12 | C13 | 121.7° | 120.4° |
| C11 | C12 | H14 | 119.2° | 119.8° |
| C12 | C11 | H15 | 120.1° | 119.9° |
| C12 | C13 | S1 | 122.4° | 119.8° |
| C13 | C12 | H14 | 119.2° | 119.8° |
| C13 | S1 | O2 | 106.8° | 106.4° |
| C13 | S1 | O3 | 115.0° | 106.4° |
| C13 | S1 | N3 | 110.7° | 107.2° |
| O2 | S1 | O3 | 112.5° | 123.2° |
| O2 | S1 | N3 | 108.8° | 106.4° |
| O3 | S1 | N3 | 102.9° | 106.4° |
| S1 | N3 | H2 | 109.5° | 120.0° |
| S1 | N3 | H3 | 109.5° | 120.0° |
| H2 | N3 | H3 | 109.4° | 120.1° |
| H4 | C4 | H5 | 109.5° | 110.8° |
| H6 | C5 | H7 | 109.5° | 110.6° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 110.4° |
| H20 | C2 | H21 | 109.4° | 109.4° |
| H22 | C1 | H23 | 109.5° | 109.5° |
| H22 | C1 | H24 | 109.5° | 109.5° |
| H23 | C1 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H20 | 121.6° | 120.0° |
| C1 | C2 | N1 | H21 | 121.7° | 120.0° |
| C1 | C2 | N1 | C3 | 82.9° | 69.2° |
| C1 | C2 | N1 | C6 | 46.8° | 170.0° |
| C1 | C2 | H20 | H21 | 114.7° | 120.0° |
| C2 | C1 | H22 | H23 | 120.0° | 120.0° |
| C2 | C1 | H22 | H24 | 120.0° | 119.9° |
| C2 | C1 | H23 | H24 | 120.0° | 120.0° |
| C2 | N1 | C3 | C6 | 130.2° | 122.3° |
| C2 | N1 | C3 | C4 | 114.8° | 146.3° |
| C2 | N1 | C6 | C5 | 126.1° | 123.2° |
| C2 | N1 | C6 | C7 | 109.1° | 117.4° |
| C2 | N1 | C6 | H8 | 9.8° | 3.9° |
| C2 | N1 | C3 | H18 | 4.3° | 27.6° |
| C2 | N1 | C3 | H19 | 126.1° | 94.8° |
| N1 | C2 | H20 | H21 | 114.7° | 120.0° |
| N1 | C2 | C1 | H22 | 180.0° | 180.0° |
| N1 | C2 | C1 | H23 | 60.0° | 60.0° |
| N1 | C2 | C1 | H24 | 60.0° | 60.0° |
| N1 | C3 | C4 | H18 | 119.1° | 118.8° |
| N1 | C3 | C4 | H19 | 119.1° | 118.9° |
| N1 | C3 | C4 | C5 | 21.9° | 37.0° |
| C3 | N1 | C6 | C5 | 2.6° | 1.0° |
| C3 | N1 | C6 | C7 | 122.1° | 120.4° |
| N1 | C3 | C4 | H4 | 97.7° | 81.0° |
| N1 | C3 | C4 | H5 | 141.5° | 155.2° |
| C3 | N1 | C6 | H8 | 118.9° | 118.4° |
| N1 | C3 | H18 | H19 | 122.6° | 122.4° |
| C3 | N1 | C2 | H20 | 38.8° | 50.9° |
| C3 | N1 | C2 | H21 | 155.5° | 170.8° |
| C4 | C3 | N1 | C6 | 15.4° | 24.1° |
| C3 | C4 | C5 | H4 | 119.6° | 118.1° |
| C3 | C4 | C5 | H5 | 119.6° | 118.2° |
| C3 | C4 | C5 | C6 | 21.1° | 35.7° |
| C3 | C4 | H4 | H5 | 121.2° | 123.9° |
| C3 | C4 | C5 | H6 | 140.7° | 82.7° |
| C3 | C4 | C5 | H7 | 98.5° | 154.2° |
| C4 | C3 | H18 | H19 | 122.6° | 122.3° |
| N1 | C6 | C5 | C4 | 11.4° | 22.3° |
| N1 | C6 | C5 | C7 | 120.6° | 119.4° |
| N1 | C6 | C5 | H8 | 116.6° | 119.4° |
| N1 | C6 | C7 | H8 | 119.5° | 121.1° |
| N1 | C6 | C7 | N2 | 163.0° | 55.1° |
| N1 | C6 | C5 | H6 | 131.0° | 96.1° |
| N1 | C6 | C5 | H7 | 108.2° | 140.8° |
| N1 | C6 | C7 | H9 | 41.9° | 175.0° |
| N1 | C6 | C7 | H10 | 75.8° | 65.0° |
| C6 | N1 | C3 | H18 | 134.5° | 94.7° |
| C6 | N1 | C3 | H19 | 103.8° | 142.9° |
| C6 | N1 | C2 | H20 | 168.4° | 70.0° |
| C6 | N1 | C2 | H21 | 74.9° | 49.9° |
| C4 | C5 | C6 | H6 | 119.6° | 118.4° |
| C4 | C5 | C6 | H7 | 119.6° | 118.5° |
| C4 | C5 | C6 | C7 | 132.0° | 97.1° |
| C5 | C4 | H4 | H5 | 121.2° | 123.8° |
| C4 | C5 | H6 | H7 | 121.1° | 123.1° |
| C4 | C5 | C6 | H8 | 105.2° | 141.7° |
| C5 | C4 | C3 | H18 | 141.0° | 81.7° |
| C5 | C4 | C3 | H19 | 97.2° | 155.9° |
| C5 | C6 | C7 | H8 | 123.1° | 121.2° |
| C5 | C6 | C7 | N2 | 45.6° | 172.8° |
| C6 | C5 | C4 | H4 | 98.5° | 82.4° |
| C6 | C5 | C4 | H5 | 140.7° | 153.9° |
| C6 | C5 | H6 | H7 | 121.1° | 123.2° |
| C5 | C6 | C7 | H9 | 75.5° | 67.3° |
| C5 | C6 | C7 | H10 | 166.8° | 52.7° |
| C6 | C7 | N2 | H9 | 121.1° | 120.0° |
| C6 | C7 | N2 | H10 | 121.1° | 120.0° |
| C6 | C7 | N2 | C8 | 66.2° | 180.0° |
| C7 | C6 | C5 | H6 | 108.4° | 144.5° |
| C7 | C6 | C5 | H7 | 12.4° | 21.4° |
| C6 | C7 | H9 | H10 | 116.4° | 120.1° |
| C6 | C7 | N2 | H17 | 113.8° | 0.0° |
| O1 | C8 | N2 | C7 | 1.5° | 0.1° |
| O1 | C8 | N2 | C9 | 177.5° | 179.9° |
| O1 | C8 | C9 | C10 | 90.1° | 0.1° |
| O1 | C8 | C9 | C14 | 86.5° | 179.9° |
| O1 | C8 | N2 | H17 | 178.5° | 180.0° |
| C7 | N2 | C8 | H17 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 179.0° | 180.0° |
| N2 | C7 | C6 | H8 | 77.5° | 66.1° |
| N2 | C7 | H9 | H10 | 116.4° | 120.0° |
| N2 | C8 | C9 | C10 | 87.4° | 180.0° |
| N2 | C8 | C9 | C14 | 96.0° | 0.1° |
| C8 | N2 | C7 | H9 | 172.7° | 60.1° |
| C8 | N2 | C7 | H10 | 55.0° | 59.9° |
| C8 | C9 | C10 | O4 | 2.3° | 0.4° |
| C8 | C9 | C10 | C14 | 176.7° | 179.9° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C8 | C9 | C14 | C13 | 179.5° | 180.0° |
| C8 | C9 | C14 | H16 | 0.4° | 0.1° |
| C9 | C8 | N2 | H17 | 1.0° | 0.1° |
| C15 | O4 | C10 | C9 | 171.2° | 180.0° |
| C15 | O4 | C10 | C11 | 7.2° | 0.4° |
| O4 | C15 | H11 | H12 | 120.0° | 120.0° |
| O4 | C15 | H11 | H13 | 120.0° | 120.0° |
| O4 | C15 | H12 | H13 | 120.0° | 119.9° |
| O4 | C10 | C9 | C11 | 178.4° | 179.6° |
| O4 | C10 | C9 | C14 | 179.0° | 179.7° |
| O4 | C10 | C11 | C12 | 179.8° | 179.7° |
| C10 | O4 | C15 | H11 | 180.0° | 60.0° |
| C10 | O4 | C15 | H12 | 60.0° | 60.1° |
| C10 | O4 | C15 | H13 | 60.0° | 180.0° |
| O4 | C10 | C11 | H15 | 0.2° | 0.3° |
| C10 | C9 | C14 | C13 | 3.0° | 0.1° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | H15 | 178.5° | 179.9° |
| C10 | C9 | C14 | H16 | 177.0° | 180.0° |
| C11 | C10 | C9 | C14 | 2.6° | 0.1° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H14 | 179.4° | 180.0° |
| C9 | C14 | C13 | H16 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 2.1° | 0.1° |
| C9 | C14 | C13 | S1 | 178.4° | 179.9° |
| C14 | C13 | C12 | C11 | 1.0° | 0.1° |
| C14 | C13 | C12 | S1 | 179.4° | 180.0° |
| C14 | C13 | S1 | O2 | 51.7° | 23.6° |
| C14 | C13 | S1 | O3 | 177.3° | 156.5° |
| C14 | C13 | S1 | N3 | 66.6° | 90.0° |
| C14 | C13 | C12 | H14 | 179.0° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | S1 | 179.6° | 180.0° |
| C12 | C13 | S1 | O2 | 127.8° | 156.5° |
| C12 | C13 | S1 | O3 | 2.2° | 23.5° |
| C12 | C13 | S1 | N3 | 113.9° | 90.0° |
| C13 | C12 | C11 | H15 | 179.3° | 180.0° |
| C12 | C13 | C14 | H16 | 177.9° | 180.0° |
| C13 | S1 | O2 | O3 | 127.1° | 123.0° |
| C13 | S1 | O2 | N3 | 119.5° | 114.1° |
| C13 | S1 | O3 | N3 | 120.5° | 114.1° |
| C13 | S1 | N3 | H2 | 180.0° | 150.0° |
| C13 | S1 | N3 | H3 | 60.0° | 30.0° |
| S1 | C13 | C12 | H14 | 0.4° | 0.0° |
| S1 | C13 | C14 | H16 | 1.6° | 0.1° |
| O2 | S1 | O3 | N3 | 116.9° | 123.0° |
| O2 | S1 | N3 | H2 | 62.9° | 36.5° |
| O2 | S1 | N3 | H3 | 177.1° | 143.6° |
| O3 | S1 | N3 | H2 | 56.6° | 96.4° |
| O3 | S1 | N3 | H3 | 63.4° | 83.5° |
| S1 | N3 | H2 | H3 | 120.0° | 179.9° |
| H4 | C4 | C5 | H6 | 21.1° | 159.1° |
| H4 | C4 | C5 | H7 | 141.9° | 36.1° |
| H4 | C4 | C3 | H18 | 21.4° | 160.2° |
| H4 | C4 | C3 | H19 | 143.1° | 37.8° |
| H5 | C4 | C5 | H6 | 99.7° | 35.4° |
| H5 | C4 | C5 | H7 | 21.1° | 87.6° |
| H5 | C4 | C3 | H18 | 99.4° | 36.4° |
| H5 | C4 | C3 | H19 | 22.3° | 85.9° |
| H6 | C5 | C6 | H8 | 14.4° | 23.2° |
| H7 | C5 | C6 | H8 | 135.2° | 99.9° |
| H8 | C6 | C7 | H9 | 161.4° | 53.8° |
| H8 | C6 | C7 | H10 | 43.7° | 173.9° |
| H9 | C7 | N2 | H17 | 7.3° | 120.0° |
| H10 | C7 | N2 | H17 | 125.0° | 120.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C12 | C11 | H15 | 0.7° | 0.0° |
| H20 | C2 | C1 | H22 | 58.3° | 60.0° |
| H20 | C2 | C1 | H23 | 61.7° | 179.9° |
| H20 | C2 | C1 | H24 | 178.4° | 60.0° |
| H21 | C2 | C1 | H22 | 58.3° | 60.0° |
| H21 | C2 | C1 | H23 | 178.3° | 60.0° |
| H21 | C2 | C1 | H24 | 61.7° | 180.0° |
| H22 | C1 | H23 | H24 | 120.0° | 120.0° |
