KXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.24Å | |
| C9 | N3 | sing | 1.35Å | 1.40Å | |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| N3 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.49Å | |
| C14 | N4 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C13 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.45Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | O | sing | 1.21Å | 1.34Å | Aromatic |
| O | C6 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.46Å | |
| C5 | S | sing | 1.81Å | 1.84Å | |
| S | C4 | sing | 1.76Å | 1.76Å | |
| C4 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.38Å | Aromatic |
| C3 | C17 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N3 | 125.7° | 120.0° |
| O1 | C9 | C8 | 121.1° | 120.0° |
| N3 | C9 | C8 | 113.2° | 120.0° |
| C9 | N3 | C10 | 123.2° | 120.0° |
| C9 | N3 | H3 | 118.4° | 120.0° |
| C9 | C8 | C7 | 124.2° | 127.0° |
| C9 | C8 | N2 | 125.8° | 126.9° |
| N3 | C10 | C11 | 108.4° | 109.5° |
| C10 | N3 | H3 | 118.4° | 120.0° |
| N3 | C10 | H101 | 109.7° | 109.5° |
| N3 | C10 | H102 | 109.7° | 109.4° |
| C10 | C11 | C15 | 121.3° | 120.8° |
| C10 | C11 | C12 | 118.7° | 120.8° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.5° |
| C15 | C11 | C12 | 119.9° | 118.4° |
| C11 | C15 | C14 | 117.6° | 119.1° |
| C11 | C15 | H15 | 121.2° | 120.4° |
| C11 | C12 | C13 | 118.5° | 119.2° |
| C11 | C12 | H12 | 120.7° | 120.4° |
| C15 | C14 | C16 | 119.9° | 119.6° |
| C15 | C14 | N4 | 123.4° | 120.8° |
| C14 | C15 | H15 | 121.2° | 120.4° |
| C16 | C14 | N4 | 116.7° | 119.6° |
| C14 | C16 | H161 | 109.5° | 109.4° |
| C14 | C16 | H162 | 109.5° | 109.5° |
| C14 | C16 | H163 | 109.5° | 109.4° |
| C14 | N4 | C13 | 117.1° | 121.7° |
| N4 | C13 | C12 | 123.4° | 120.7° |
| N4 | C13 | H13 | 118.3° | 119.6° |
| C13 | C12 | H12 | 120.7° | 120.4° |
| C12 | C13 | H13 | 118.3° | 119.6° |
| C7 | C8 | N2 | 109.9° | 106.1° |
| C8 | C7 | C6 | 104.0° | 103.9° |
| C8 | C7 | H7 | 128.0° | 128.0° |
| C8 | N2 | O | 106.6° | 111.4° |
| C7 | C6 | O | 108.8° | 106.7° |
| C7 | C6 | C5 | 131.6° | 126.7° |
| C6 | C7 | H7 | 128.0° | 128.1° |
| N2 | O | C6 | 110.7° | 111.9° |
| O | C6 | C5 | 119.6° | 126.6° |
| C6 | C5 | S | 110.9° | 109.5° |
| C6 | C5 | H51C | 109.1° | 109.5° |
| C6 | C5 | H52C | 109.1° | 109.4° |
| C5 | S | C4 | 105.2° | 100.0° |
| S | C5 | H51C | 109.1° | 109.5° |
| S | C5 | H52C | 109.1° | 109.5° |
| S | C4 | N | 113.8° | 119.2° |
| S | C4 | N1 | 120.4° | 119.2° |
| N | C4 | N1 | 125.6° | 121.6° |
| C4 | N | C3 | 116.8° | 120.7° |
| C4 | N1 | C1 | 116.0° | 120.7° |
| N | C3 | C17 | 115.0° | 120.3° |
| N | C3 | C2 | 122.4° | 119.2° |
| C17 | C3 | C2 | 122.5° | 120.4° |
| C3 | C17 | H171 | 109.5° | 109.4° |
| C3 | C17 | H172 | 109.5° | 109.5° |
| C3 | C17 | H173 | 109.5° | 109.5° |
| C3 | C2 | C1 | 116.3° | 118.6° |
| C3 | C2 | H2 | 121.9° | 120.7° |
| C2 | C1 | N1 | 122.7° | 119.2° |
| C2 | C1 | C | 121.4° | 120.4° |
| C1 | C2 | H2 | 121.9° | 120.7° |
| N1 | C1 | C | 115.8° | 120.4° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.4° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N3 | C8 | 179.1° | 179.7° |
| O1 | C9 | N3 | C10 | 3.8° | 0.0° |
| O1 | C9 | C8 | C7 | 1.7° | 0.0° |
| O1 | C9 | C8 | N2 | 175.7° | 179.7° |
| O1 | C9 | N3 | H3 | 176.2° | 180.0° |
| C9 | N3 | C10 | H3 | 180.0° | 180.0° |
| C9 | N3 | C10 | C11 | 80.5° | 180.0° |
| N3 | C9 | C8 | C7 | 177.5° | 179.7° |
| N3 | C9 | C8 | N2 | 5.1° | 0.6° |
| C9 | N3 | C10 | H101 | 39.4° | 59.9° |
| C9 | N3 | C10 | H102 | 159.7° | 60.0° |
| C8 | C9 | N3 | C10 | 177.1° | 179.7° |
| C9 | C8 | C7 | N2 | 177.8° | 179.7° |
| C9 | C8 | C7 | C6 | 179.2° | 180.0° |
| C9 | C8 | N2 | O | 179.6° | 180.0° |
| C8 | C9 | N3 | H3 | 3.0° | 0.3° |
| C9 | C8 | C7 | H7 | 0.8° | 0.1° |
| N3 | C10 | C11 | H101 | 119.9° | 120.0° |
| N3 | C10 | C11 | H102 | 119.8° | 120.0° |
| N3 | C10 | C11 | C15 | 117.2° | 90.0° |
| N3 | C10 | C11 | C12 | 58.3° | 90.3° |
| N3 | C10 | H101 | H102 | 120.5° | 120.0° |
| C10 | C11 | C15 | C12 | 175.4° | 179.8° |
| C10 | C11 | C15 | C14 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 178.8° | 179.8° |
| C11 | C10 | N3 | H3 | 99.6° | 0.0° |
| C11 | C10 | H101 | H102 | 120.5° | 120.0° |
| C10 | C11 | C15 | H15 | 1.7° | 0.0° |
| C10 | C11 | C12 | H12 | 1.2° | 0.0° |
| C11 | C15 | C14 | H15 | 180.0° | 180.0° |
| C11 | C15 | C14 | C16 | 179.3° | 180.0° |
| C11 | C15 | C14 | N4 | 1.0° | 0.0° |
| C15 | C11 | C12 | C13 | 3.3° | 0.4° |
| C15 | C11 | C10 | H101 | 2.7° | 30.0° |
| C15 | C11 | C10 | H102 | 123.0° | 150.0° |
| C15 | C11 | C12 | H12 | 176.7° | 179.8° |
| C12 | C11 | C15 | C14 | 2.9° | 0.2° |
| C11 | C12 | C13 | N4 | 1.7° | 0.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | H101 | 178.2° | 149.7° |
| C12 | C11 | C10 | H102 | 61.5° | 29.7° |
| C12 | C11 | C15 | H15 | 177.1° | 179.8° |
| C11 | C12 | C13 | H13 | 178.3° | 179.7° |
| C15 | C14 | C16 | N4 | 178.4° | 180.0° |
| C15 | C14 | N4 | C13 | 0.5° | 0.0° |
| C15 | C14 | C16 | H161 | 178.4° | 90.0° |
| C15 | C14 | C16 | H162 | 58.4° | 150.0° |
| C15 | C14 | C16 | H163 | 61.6° | 30.0° |
| C16 | C14 | N4 | C13 | 177.9° | 180.0° |
| C16 | C14 | C15 | H15 | 0.6° | 0.0° |
| C14 | C16 | H161 | H162 | 120.0° | 120.0° |
| C14 | C16 | H161 | H163 | 120.0° | 120.0° |
| C14 | C16 | H162 | H163 | 120.0° | 120.0° |
| C14 | N4 | C13 | C12 | 0.2° | 0.2° |
| N4 | C14 | C15 | H15 | 179.0° | 180.0° |
| N4 | C14 | C16 | H161 | 0.0° | 90.0° |
| N4 | C14 | C16 | H162 | 120.0° | 30.0° |
| N4 | C14 | C16 | H163 | 120.0° | 150.0° |
| C14 | N4 | C13 | H13 | 179.8° | 180.0° |
| N4 | C13 | C12 | H13 | 180.0° | 179.8° |
| N4 | C13 | C12 | H12 | 178.3° | 179.8° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C8 | N2 | O | 1.9° | 0.2° |
| C8 | C7 | C6 | O | 0.4° | 0.2° |
| C8 | C7 | C6 | C5 | 177.8° | 180.0° |
| N2 | C8 | C7 | C6 | 1.4° | 0.3° |
| C8 | N2 | O | C6 | 1.6° | 0.1° |
| N2 | C8 | C7 | H7 | 178.6° | 179.8° |
| C7 | C6 | O | N2 | 0.7° | 0.1° |
| C7 | C6 | O | C5 | 178.5° | 179.8° |
| C7 | C6 | C5 | S | 157.7° | 89.9° |
| C7 | C6 | C5 | H51C | 82.1° | 150.0° |
| C7 | C6 | C5 | H52C | 37.5° | 30.0° |
| N2 | O | C6 | C5 | 179.2° | 179.8° |
| O | C6 | C5 | S | 24.3° | 89.8° |
| O | C6 | C7 | H7 | 179.6° | 179.9° |
| O | C6 | C5 | H51C | 95.9° | 30.3° |
| O | C6 | C5 | H52C | 144.5° | 150.3° |
| C6 | C5 | S | H51C | 120.2° | 120.0° |
| C6 | C5 | S | H52C | 120.2° | 119.9° |
| C6 | C5 | S | C4 | 79.3° | 180.0° |
| C5 | C6 | C7 | H7 | 2.2° | 0.1° |
| C6 | C5 | H51C | H52C | 119.4° | 119.9° |
| C5 | S | C4 | N | 179.5° | 180.0° |
| C5 | S | C4 | N1 | 5.4° | 0.2° |
| S | C5 | H51C | H52C | 119.3° | 120.0° |
| S | C4 | N | N1 | 174.7° | 179.8° |
| S | C4 | N | C3 | 179.9° | 180.0° |
| S | C4 | N1 | C1 | 178.0° | 179.7° |
| C4 | S | C5 | H51C | 160.5° | 60.0° |
| C4 | S | C5 | H52C | 40.9° | 60.1° |
| C4 | N | C3 | C17 | 178.4° | 180.0° |
| C4 | N | C3 | C2 | 4.8° | 0.1° |
| N | C4 | N1 | C1 | 3.6° | 0.5° |
| N1 | C4 | N | C3 | 5.3° | 0.2° |
| C4 | N1 | C1 | C2 | 1.2° | 0.5° |
| C4 | N1 | C1 | C | 179.3° | 179.7° |
| N | C3 | C17 | C2 | 176.8° | 180.0° |
| N | C3 | C2 | C1 | 2.8° | 0.0° |
| N | C3 | C17 | H171 | 0.0° | 90.0° |
| N | C3 | C17 | H172 | 120.0° | 150.0° |
| N | C3 | C17 | H173 | 120.0° | 29.9° |
| N | C3 | C2 | H2 | 177.2° | 179.9° |
| C17 | C3 | C2 | C1 | 179.4° | 180.0° |
| C3 | C17 | H171 | H172 | 120.0° | 119.9° |
| C3 | C17 | H171 | H173 | 120.0° | 120.0° |
| C3 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C3 | C2 | H2 | 0.6° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 1.0° | 0.2° |
| C3 | C2 | C1 | C | 178.9° | 180.0° |
| C2 | C3 | C17 | H171 | 176.8° | 90.0° |
| C2 | C3 | C17 | H172 | 63.2° | 30.0° |
| C2 | C3 | C17 | H173 | 56.8° | 150.0° |
| C2 | C1 | N1 | C | 178.0° | 179.8° |
| C2 | C1 | C | HC1 | 178.0° | 90.0° |
| C2 | C1 | C | HC2 | 58.0° | 150.0° |
| C2 | C1 | C | HC3 | 61.9° | 30.0° |
| N1 | C1 | C2 | H2 | 179.0° | 179.8° |
| N1 | C1 | C | HC1 | 0.0° | 89.7° |
| N1 | C1 | C | HC2 | 120.0° | 30.2° |
| N1 | C1 | C | HC3 | 120.0° | 150.2° |
| C | C1 | C2 | H2 | 1.1° | 0.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H3 | N3 | C10 | H101 | 140.6° | 120.0° |
| H3 | N3 | C10 | H102 | 20.3° | 120.0° |
| H12 | C12 | C13 | H13 | 1.7° | 0.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.1° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
