NXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O3 | C14 | sing | 1.43Å | 1.29Å | |
| C14 | C12 | sing | 1.53Å | 1.57Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.49Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.30Å | |
| C11 | O2 | doub | 1.22Å | 1.21Å | |
| C11 | C1 | sing | 1.47Å | 1.50Å | |
| N2 | C13 | sing | 1.49Å | 1.56Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C1 | C9 | doub | 1.46Å | 1.51Å | Aromatic |
| C13 | S1 | sing | 1.84Å | 1.82Å | |
| C4 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| O4 | C21 | doub | 1.21Å | 1.24Å | |
| C21 | C16 | sing | 1.51Å | 1.52Å | |
| C21 | O5 | sing | 1.34Å | 1.25Å | |
| C16 | C15 | sing | 1.54Å | 1.44Å | |
| C9 | C10 | sing | 1.42Å | 1.50Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| S1 | C15 | sing | 1.84Å | 1.87Å | |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| C15 | C19 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.3° | 119.8° |
| O1 | C2 | C1 | 119.6° | 119.8° |
| C2 | O1 | H18 | 109.5° | 114.0° |
| O3 | C14 | C12 | 123.5° | 109.4° |
| O3 | C14 | H14 | 105.9° | 109.5° |
| O3 | C14 | H15 | 105.9° | 109.5° |
| C14 | O3 | H16 | 109.5° | 114.0° |
| C14 | C12 | N1 | 100.6° | 109.5° |
| C14 | C12 | C13 | 112.8° | 109.5° |
| C14 | C12 | H2 | 107.8° | 109.4° |
| C12 | C14 | H14 | 105.9° | 109.5° |
| C12 | C14 | H15 | 105.9° | 109.5° |
| C3 | C2 | C1 | 120.1° | 120.4° |
| C2 | C3 | C4 | 122.2° | 121.8° |
| C2 | C3 | H17 | 118.9° | 119.1° |
| C2 | C1 | C11 | 118.0° | 120.7° |
| C2 | C1 | C9 | 117.6° | 118.6° |
| N1 | C12 | C13 | 117.5° | 109.5° |
| C12 | N1 | C11 | 131.0° | 120.0° |
| C12 | N1 | H1 | 114.5° | 120.0° |
| N1 | C12 | H2 | 109.7° | 109.5° |
| C12 | C13 | N2 | 88.9° | 111.1° |
| C12 | C13 | S1 | 124.3° | 111.1° |
| C13 | C12 | H2 | 107.9° | 109.5° |
| C12 | C13 | H3 | 114.9° | 111.0° |
| C3 | C4 | C10 | 122.4° | 120.8° |
| C4 | C3 | H17 | 118.9° | 119.1° |
| C3 | C4 | H23 | 118.8° | 119.5° |
| N1 | C11 | O2 | 123.8° | 120.0° |
| N1 | C11 | C1 | 112.1° | 120.0° |
| C11 | N1 | H1 | 114.5° | 120.0° |
| O2 | C11 | C1 | 124.2° | 120.0° |
| C11 | C1 | C9 | 124.3° | 120.7° |
| C13 | N2 | C16 | 113.2° | 111.0° |
| N2 | C13 | S1 | 98.5° | 100.9° |
| N2 | C13 | H3 | 115.1° | 111.2° |
| C13 | N2 | H12 | 108.6° | 111.0° |
| N2 | C16 | C21 | 110.5° | 108.8° |
| N2 | C16 | C15 | 119.6° | 112.8° |
| N2 | C16 | H10 | 106.1° | 108.8° |
| C16 | N2 | H12 | 108.5° | 111.0° |
| C1 | C9 | C10 | 117.9° | 118.9° |
| C1 | C9 | C8 | 123.8° | 121.5° |
| C13 | S1 | C15 | 103.6° | 94.9° |
| S1 | C13 | H3 | 111.2° | 111.1° |
| C4 | C10 | C9 | 119.8° | 119.6° |
| C4 | C10 | C5 | 119.9° | 121.3° |
| C10 | C4 | H23 | 118.8° | 119.6° |
| O4 | C21 | C16 | 128.4° | 120.0° |
| O4 | C21 | O5 | 119.9° | 120.0° |
| C16 | C21 | O5 | 111.4° | 120.0° |
| C21 | C16 | C15 | 107.5° | 108.8° |
| C21 | C16 | H10 | 105.7° | 108.8° |
| C21 | O5 | H11 | 109.5° | 117.0° |
| C16 | C15 | S1 | 95.2° | 103.5° |
| C16 | C15 | C20 | 124.3° | 110.6° |
| C16 | C15 | C19 | 119.5° | 110.8° |
| C15 | C16 | H10 | 106.5° | 108.8° |
| C10 | C9 | C8 | 118.3° | 119.7° |
| C9 | C10 | C5 | 120.3° | 119.2° |
| C9 | C8 | C7 | 119.4° | 119.6° |
| C9 | C8 | H19 | 120.3° | 120.1° |
| C10 | C5 | C6 | 119.4° | 119.7° |
| C10 | C5 | H22 | 120.3° | 120.2° |
| S1 | C15 | C20 | 92.7° | 110.6° |
| S1 | C15 | C19 | 90.8° | 110.6° |
| C20 | C15 | C19 | 115.4° | 110.5° |
| C15 | C20 | H7 | 109.5° | 109.5° |
| C15 | C20 | H8 | 109.5° | 109.5° |
| C15 | C20 | H9 | 109.5° | 109.5° |
| C15 | C19 | H4 | 109.5° | 109.5° |
| C15 | C19 | H5 | 109.4° | 109.5° |
| C15 | C19 | H6 | 109.5° | 109.5° |
| C8 | C7 | C6 | 121.7° | 120.9° |
| C7 | C8 | H19 | 120.3° | 120.2° |
| C8 | C7 | H20 | 119.1° | 119.5° |
| C5 | C6 | C7 | 120.9° | 121.0° |
| C5 | C6 | H21 | 119.6° | 119.5° |
| C6 | C5 | H22 | 120.3° | 120.1° |
| C6 | C7 | H20 | 119.1° | 119.6° |
| C7 | C6 | H21 | 119.6° | 119.5° |
| H4 | C19 | H5 | 109.5° | 109.4° |
| H4 | C19 | H6 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C1 | 179.4° | 179.9° |
| O1 | C2 | C3 | C4 | 180.0° | 180.0° |
| O1 | C2 | C1 | C11 | 1.5° | 0.0° |
| O1 | C2 | C1 | C9 | 179.1° | 179.7° |
| O1 | C2 | C3 | H17 | 0.1° | 0.0° |
| O3 | C14 | C12 | H14 | 121.9° | 120.0° |
| O3 | C14 | C12 | H15 | 121.9° | 120.0° |
| O3 | C14 | C12 | N1 | 12.5° | 65.0° |
| O3 | C14 | C12 | C13 | 113.6° | 55.0° |
| O3 | C14 | C12 | H2 | 127.4° | 175.0° |
| O3 | C14 | H14 | H15 | 113.7° | 120.0° |
| C14 | C12 | N1 | C13 | 122.8° | 120.0° |
| C14 | C12 | N1 | H2 | 113.4° | 119.9° |
| C14 | C12 | C13 | H2 | 119.0° | 120.0° |
| C14 | C12 | N1 | C11 | 152.8° | 85.0° |
| C14 | C12 | C13 | N2 | 17.4° | 177.9° |
| C14 | C12 | C13 | S1 | 117.0° | 66.4° |
| C14 | C12 | N1 | H1 | 27.1° | 95.0° |
| C14 | C12 | C13 | H3 | 99.9° | 57.8° |
| C12 | C14 | H14 | H15 | 113.7° | 120.0° |
| C12 | C14 | O3 | H16 | 180.0° | 180.0° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | C11 | 179.1° | 180.0° |
| C3 | C2 | C1 | C9 | 1.5° | 0.3° |
| C2 | C3 | C4 | C10 | 0.3° | 0.3° |
| C3 | C2 | O1 | H18 | 180.0° | 90.0° |
| C2 | C3 | C4 | H23 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C11 | N1 | 88.7° | 90.0° |
| C2 | C1 | C11 | O2 | 91.1° | 89.7° |
| C2 | C1 | C11 | C9 | 177.4° | 179.7° |
| C2 | C1 | C9 | C10 | 1.5° | 0.3° |
| C2 | C1 | C9 | C8 | 179.0° | 179.7° |
| C1 | C2 | C3 | H17 | 179.3° | 180.0° |
| C1 | C2 | O1 | H18 | 0.7° | 89.9° |
| N1 | C12 | C13 | H2 | 124.6° | 120.0° |
| C12 | N1 | C11 | H1 | 180.0° | 180.0° |
| C12 | N1 | C11 | O2 | 4.9° | 0.0° |
| C12 | N1 | C11 | C1 | 174.9° | 179.7° |
| N1 | C12 | C13 | N2 | 99.0° | 62.0° |
| N1 | C12 | C13 | S1 | 0.6° | 173.5° |
| N1 | C12 | C13 | H3 | 143.7° | 62.3° |
| N1 | C12 | C14 | H14 | 134.4° | 55.0° |
| N1 | C12 | C14 | H15 | 109.4° | 175.0° |
| C13 | C12 | N1 | C11 | 84.3° | 155.0° |
| C12 | C13 | N2 | S1 | 124.5° | 117.9° |
| C12 | C13 | N2 | H3 | 117.2° | 124.2° |
| C12 | C13 | N2 | C16 | 115.3° | 160.4° |
| C12 | C13 | S1 | H3 | 144.3° | 124.1° |
| C12 | C13 | S1 | C15 | 102.9° | 152.5° |
| C13 | C12 | N1 | H1 | 95.7° | 25.0° |
| C12 | C13 | N2 | H12 | 5.3° | 36.4° |
| C13 | C12 | C14 | H14 | 8.3° | 175.0° |
| C13 | C12 | C14 | H15 | 124.5° | 65.0° |
| C3 | C4 | C10 | H23 | 180.0° | 179.8° |
| C3 | C4 | C10 | C9 | 0.3° | 0.3° |
| C3 | C4 | C10 | C5 | 179.9° | 179.7° |
| N1 | C11 | O2 | C1 | 179.8° | 179.7° |
| N1 | C11 | C1 | C9 | 88.7° | 90.3° |
| C11 | N1 | C12 | H2 | 39.4° | 35.0° |
| O2 | C11 | C1 | C9 | 91.5° | 90.0° |
| O2 | C11 | N1 | H1 | 175.1° | 180.0° |
| C11 | C1 | C9 | C10 | 178.9° | 180.0° |
| C11 | C1 | C9 | C8 | 1.6° | 0.0° |
| C1 | C11 | N1 | H1 | 5.1° | 0.3° |
| C13 | N2 | C16 | H12 | 120.6° | 124.0° |
| N2 | C13 | S1 | H3 | 121.2° | 118.0° |
| C13 | N2 | C16 | C21 | 157.6° | 88.9° |
| C13 | N2 | C16 | C15 | 32.1° | 31.9° |
| N2 | C13 | S1 | C15 | 8.5° | 34.6° |
| N2 | C13 | C12 | H2 | 136.4° | 58.0° |
| C13 | N2 | C16 | H10 | 88.2° | 152.7° |
| C16 | N2 | C13 | S1 | 9.2° | 42.5° |
| N2 | C16 | C21 | O4 | 34.7° | 23.2° |
| N2 | C16 | C21 | C15 | 132.1° | 123.3° |
| N2 | C16 | C21 | H10 | 114.4° | 118.4° |
| N2 | C16 | C21 | O5 | 151.3° | 156.8° |
| N2 | C16 | C15 | H10 | 120.1° | 120.9° |
| N2 | C16 | C15 | S1 | 33.2° | 3.9° |
| N2 | C16 | C15 | C20 | 63.6° | 122.4° |
| N2 | C16 | C15 | C19 | 127.0° | 114.7° |
| C16 | N2 | C13 | H3 | 127.6° | 75.4° |
| C1 | C9 | C10 | C4 | 0.6° | 0.0° |
| C1 | C9 | C10 | C8 | 179.5° | 180.0° |
| C1 | C9 | C10 | C5 | 179.0° | 180.0° |
| C1 | C9 | C8 | C7 | 179.2° | 180.0° |
| C1 | C9 | C8 | H19 | 0.8° | 0.1° |
| C13 | S1 | C15 | C16 | 22.8° | 18.3° |
| C13 | S1 | C15 | C20 | 102.1° | 100.2° |
| C13 | S1 | C15 | C19 | 142.5° | 137.0° |
| S1 | C13 | C12 | H2 | 124.1° | 53.5° |
| S1 | C13 | N2 | H12 | 129.8° | 81.5° |
| C4 | C10 | C9 | C5 | 179.6° | 180.0° |
| C4 | C10 | C9 | C8 | 179.8° | 180.0° |
| C4 | C10 | C5 | C6 | 179.6° | 180.0° |
| C10 | C4 | C3 | H17 | 179.8° | 179.7° |
| C4 | C10 | C5 | H22 | 0.4° | 0.0° |
| O4 | C21 | C16 | O5 | 174.0° | 180.0° |
| O4 | C21 | C16 | C15 | 97.4° | 100.0° |
| O4 | C21 | C16 | H10 | 149.1° | 141.6° |
| O4 | C21 | O5 | H11 | 0.0° | 0.0° |
| C21 | C16 | C15 | H10 | 112.9° | 118.3° |
| C21 | C16 | C15 | S1 | 160.2° | 116.9° |
| C21 | C16 | C15 | C20 | 63.3° | 1.6° |
| C21 | C16 | C15 | C19 | 106.0° | 124.5° |
| C16 | C21 | O5 | H11 | 174.6° | 180.0° |
| C21 | C16 | N2 | H12 | 81.8° | 147.1° |
| O5 | C21 | C16 | C15 | 76.6° | 80.0° |
| O5 | C21 | C16 | H10 | 36.9° | 38.4° |
| C16 | C15 | S1 | C20 | 124.8° | 118.5° |
| C16 | C15 | S1 | C19 | 119.7° | 118.7° |
| C16 | C15 | C20 | C19 | 169.7° | 123.0° |
| C16 | C15 | C19 | H4 | 180.0° | 55.6° |
| C16 | C15 | C19 | H5 | 60.0° | 64.4° |
| C16 | C15 | C19 | H6 | 60.0° | 175.6° |
| C16 | C15 | C20 | H7 | 180.0° | 175.5° |
| C16 | C15 | C20 | H8 | 60.0° | 64.5° |
| C16 | C15 | C20 | H9 | 60.0° | 55.5° |
| C15 | C16 | N2 | H12 | 152.6° | 92.1° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C5 | C6 | 0.8° | 0.0° |
| C10 | C9 | C8 | H19 | 179.7° | 180.0° |
| C9 | C10 | C5 | H22 | 179.2° | 180.0° |
| C9 | C10 | C4 | H23 | 179.7° | 180.0° |
| C8 | C9 | C10 | C5 | 0.6° | 0.0° |
| C9 | C8 | C7 | H19 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H20 | 179.7° | 180.0° |
| C10 | C5 | C6 | H22 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.8° | 0.0° |
| C10 | C5 | C6 | H21 | 179.3° | 180.0° |
| C5 | C10 | C4 | H23 | 0.1° | 0.0° |
| S1 | C15 | C20 | C19 | 92.1° | 122.8° |
| C15 | S1 | C13 | H3 | 112.8° | 83.3° |
| S1 | C15 | C19 | H4 | 83.6° | 58.6° |
| S1 | C15 | C19 | H5 | 36.5° | 178.5° |
| S1 | C15 | C19 | H6 | 156.4° | 61.4° |
| S1 | C15 | C20 | H7 | 81.8° | 61.4° |
| S1 | C15 | C20 | H8 | 158.2° | 178.6° |
| S1 | C15 | C20 | H9 | 38.1° | 58.6° |
| S1 | C15 | C16 | H10 | 86.9° | 124.7° |
| C20 | C15 | C19 | H4 | 9.7° | 178.5° |
| C20 | C15 | C19 | H5 | 129.8° | 58.6° |
| C20 | C15 | C19 | H6 | 110.3° | 61.4° |
| C15 | C20 | H7 | H8 | 120.0° | 120.1° |
| C15 | C20 | H7 | H9 | 120.0° | 120.0° |
| C15 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C15 | C16 | H10 | 176.2° | 116.7° |
| C15 | C19 | H4 | H5 | 120.0° | 120.0° |
| C15 | C19 | H4 | H6 | 120.0° | 120.1° |
| C15 | C19 | H5 | H6 | 120.0° | 120.0° |
| C19 | C15 | C20 | H7 | 10.3° | 61.4° |
| C19 | C15 | C20 | H8 | 109.7° | 58.6° |
| C19 | C15 | C20 | H9 | 130.3° | 178.6° |
| C19 | C15 | C16 | H10 | 6.9° | 6.2° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | H20 | 180.0° | 179.9° |
| C8 | C7 | C6 | H21 | 179.5° | 180.0° |
| C5 | C6 | C7 | H21 | 180.0° | 180.0° |
| C5 | C6 | C7 | H20 | 179.5° | 180.0° |
| C6 | C7 | C8 | H19 | 179.7° | 180.0° |
| C7 | C6 | C5 | H22 | 179.3° | 180.0° |
| H1 | N1 | C12 | H2 | 140.6° | 145.1° |
| H2 | C12 | C13 | H3 | 19.1° | 177.7° |
| H2 | C12 | C14 | H14 | 110.7° | 65.0° |
| H2 | C12 | C14 | H15 | 5.4° | 55.1° |
| H3 | C13 | N2 | H12 | 111.9° | 160.6° |
| H4 | C19 | H5 | H6 | 120.0° | 120.0° |
| H7 | C20 | H8 | H9 | 119.9° | 119.9° |
| H10 | C16 | N2 | H12 | 32.3° | 28.7° |
| H14 | C14 | O3 | H16 | 58.1° | 60.0° |
| H15 | C14 | O3 | H16 | 58.0° | 60.0° |
| H17 | C3 | C4 | H23 | 0.2° | 0.0° |
| H19 | C8 | C7 | H20 | 0.3° | 0.1° |
| H20 | C7 | C6 | H21 | 0.5° | 0.0° |
| H21 | C6 | C5 | H22 | 0.7° | 0.0° |
