XLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | S1 | sing | 1.81Å | 1.84Å | |
| S1 | C3 | sing | 1.76Å | 1.75Å | |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.39Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.30Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C11 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | F1 | sing | 1.40Å | 1.32Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C15 | F3 | sing | 1.40Å | 1.33Å | |
| C8 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S1 | 111.3° | 109.4° |
| C1 | C2 | C6 | 110.6° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.3° | 109.5° |
| C2 | S1 | C3 | 103.6° | 100.0° |
| S1 | C2 | C6 | 115.4° | 109.5° |
| S1 | C2 | H4 | 104.2° | 109.5° |
| S1 | C3 | N1 | 129.2° | 126.5° |
| S1 | C3 | N3 | 121.5° | 126.5° |
| C3 | N1 | N2 | 107.3° | 109.8° |
| N1 | C3 | N3 | 109.3° | 107.0° |
| N1 | N2 | C4 | 107.1° | 110.1° |
| N2 | C4 | N3 | 110.1° | 107.3° |
| N2 | C4 | H5 | 125.0° | 126.4° |
| C4 | N3 | C5 | 129.6° | 127.1° |
| C4 | N3 | C3 | 106.2° | 105.7° |
| N3 | C4 | H5 | 125.0° | 126.3° |
| C5 | N3 | C3 | 124.2° | 127.1° |
| N3 | C5 | H6 | 109.5° | 109.4° |
| N3 | C5 | H7 | 109.4° | 109.5° |
| N3 | C5 | H8 | 109.5° | 109.5° |
| C2 | C6 | C7 | 123.3° | 119.9° |
| C2 | C6 | C18 | 117.2° | 120.0° |
| C6 | C2 | H4 | 107.4° | 109.5° |
| C6 | C7 | C8 | 119.6° | 119.9° |
| C7 | C6 | C18 | 119.5° | 120.1° |
| C6 | C7 | H9 | 120.2° | 120.0° |
| C7 | C8 | N4 | 125.6° | 120.1° |
| C7 | C8 | C16 | 119.8° | 119.9° |
| C8 | C7 | H9 | 120.2° | 120.1° |
| C8 | N4 | C9 | 128.9° | 120.0° |
| N4 | C8 | C16 | 114.6° | 120.1° |
| C8 | N4 | H10 | 115.6° | 120.0° |
| N4 | C9 | O1 | 125.3° | 120.0° |
| N4 | C9 | C10 | 114.7° | 120.0° |
| C9 | N4 | H10 | 115.6° | 120.0° |
| O1 | C9 | C10 | 119.9° | 120.0° |
| C9 | C10 | N5 | 117.2° | 119.8° |
| C9 | C10 | C14 | 120.2° | 119.7° |
| C10 | N5 | C11 | 119.1° | 121.7° |
| N5 | C10 | C14 | 122.5° | 120.5° |
| N5 | C11 | C12 | 121.6° | 120.9° |
| N5 | C11 | C15 | 114.2° | 119.6° |
| C11 | C12 | C13 | 119.2° | 119.3° |
| C12 | C11 | C15 | 124.1° | 119.5° |
| C11 | C12 | H11 | 120.4° | 120.3° |
| C12 | C13 | C14 | 119.2° | 118.5° |
| C13 | C12 | H11 | 120.4° | 120.4° |
| C12 | C13 | H12 | 120.4° | 120.7° |
| C13 | C14 | C10 | 118.4° | 119.1° |
| C13 | C14 | H13 | 120.8° | 120.4° |
| C14 | C13 | H12 | 120.4° | 120.8° |
| C11 | C15 | F1 | 113.0° | 109.4° |
| C11 | C15 | F2 | 111.2° | 109.5° |
| C11 | C15 | F3 | 111.6° | 109.5° |
| F1 | C15 | F2 | 106.2° | 109.5° |
| F1 | C15 | F3 | 107.0° | 109.5° |
| F2 | C15 | F3 | 107.5° | 109.5° |
| C8 | C16 | C17 | 120.5° | 119.9° |
| C8 | C16 | H14 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C17 | C16 | H14 | 119.7° | 120.1° |
| C16 | C17 | H15 | 120.0° | 120.0° |
| C17 | C18 | C6 | 120.6° | 120.2° |
| C18 | C17 | H15 | 120.0° | 120.0° |
| C17 | C18 | H16 | 119.7° | 119.9° |
| C6 | C18 | H16 | 119.7° | 119.9° |
| C10 | C14 | H13 | 120.8° | 120.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S1 | C6 | 127.2° | 119.9° |
| C1 | C2 | S1 | H4 | 115.3° | 120.0° |
| C1 | C2 | S1 | C3 | 69.3° | 65.0° |
| C1 | C2 | C6 | H4 | 116.8° | 120.0° |
| C1 | C2 | C6 | C7 | 29.9° | 120.0° |
| C1 | C2 | C6 | C18 | 151.2° | 60.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | S1 | C3 | N1 | 77.7° | 0.1° |
| S1 | C2 | C6 | H4 | 115.7° | 120.0° |
| S1 | C2 | C6 | C7 | 97.6° | 120.0° |
| C2 | S1 | C3 | N3 | 104.8° | 179.5° |
| S1 | C2 | C6 | C18 | 81.3° | 59.7° |
| S1 | C2 | C1 | H2 | 180.0° | 179.9° |
| S1 | C2 | C1 | H3 | 60.0° | 60.0° |
| S1 | C2 | C1 | H1 | 60.0° | 60.0° |
| S1 | C3 | N1 | N3 | 177.7° | 179.7° |
| S1 | C3 | N1 | N2 | 179.8° | 180.0° |
| S1 | C3 | N3 | C4 | 179.2° | 180.0° |
| S1 | C3 | N3 | C5 | 2.3° | 0.1° |
| C3 | S1 | C2 | C6 | 57.8° | 175.0° |
| C3 | S1 | C2 | H4 | 175.3° | 54.9° |
| C3 | N1 | N2 | C4 | 2.1° | 0.2° |
| N1 | C3 | N3 | C4 | 1.3° | 0.4° |
| N1 | C3 | N3 | C5 | 179.8° | 179.6° |
| N1 | N2 | C4 | N3 | 1.3° | 0.0° |
| N2 | N1 | C3 | N3 | 2.1° | 0.4° |
| N1 | N2 | C4 | H5 | 178.7° | 179.8° |
| N2 | C4 | N3 | H5 | 180.0° | 179.7° |
| N2 | C4 | N3 | C5 | 178.3° | 179.7° |
| N2 | C4 | N3 | C3 | 0.1° | 0.2° |
| C4 | N3 | C5 | C3 | 178.1° | 180.0° |
| C4 | N3 | C5 | H6 | 180.0° | 90.0° |
| C4 | N3 | C5 | H7 | 60.0° | 150.1° |
| C4 | N3 | C5 | H8 | 60.0° | 30.0° |
| C5 | N3 | C4 | H5 | 1.7° | 0.0° |
| N3 | C5 | H6 | H7 | 120.0° | 120.0° |
| N3 | C5 | H6 | H8 | 120.0° | 120.0° |
| N3 | C5 | H7 | H8 | 120.0° | 120.1° |
| C2 | C6 | C7 | C18 | 178.8° | 179.7° |
| C2 | C6 | C7 | C8 | 178.6° | 179.7° |
| C2 | C6 | C18 | C17 | 177.8° | 179.7° |
| C2 | C6 | C7 | H9 | 1.4° | 0.3° |
| C6 | C2 | C1 | H2 | 50.3° | 60.0° |
| C6 | C2 | C1 | H3 | 69.7° | 60.0° |
| C6 | C2 | C1 | H1 | 170.2° | 179.9° |
| C2 | C6 | C18 | H16 | 2.1° | 0.3° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 177.8° | 180.0° |
| C6 | C7 | C8 | C16 | 1.0° | 0.0° |
| C7 | C6 | C18 | C17 | 1.1° | 0.0° |
| C7 | C6 | C18 | H16 | 178.9° | 180.0° |
| C7 | C6 | C2 | H4 | 146.7° | 0.0° |
| C7 | C8 | N4 | C16 | 178.8° | 180.0° |
| C7 | C8 | N4 | C9 | 22.6° | 144.9° |
| C7 | C8 | C16 | C17 | 1.3° | 0.0° |
| C8 | C7 | C6 | C18 | 0.2° | 0.0° |
| C7 | C8 | C16 | H14 | 178.7° | 180.0° |
| C7 | C8 | N4 | H10 | 157.4° | 35.0° |
| C8 | N4 | C9 | H10 | 180.0° | 179.9° |
| C8 | N4 | C9 | O1 | 5.3° | 4.7° |
| C8 | N4 | C9 | C10 | 180.0° | 175.4° |
| N4 | C8 | C16 | C17 | 177.5° | 180.0° |
| N4 | C8 | C7 | H9 | 2.2° | 0.0° |
| N4 | C8 | C16 | H14 | 2.5° | 0.0° |
| N4 | C9 | O1 | C10 | 174.5° | 180.0° |
| N4 | C9 | C10 | N5 | 5.1° | 0.0° |
| C9 | N4 | C8 | C16 | 156.2° | 35.1° |
| N4 | C9 | C10 | C14 | 172.3° | 180.0° |
| O1 | C9 | C10 | N5 | 179.9° | 180.0° |
| O1 | C9 | C10 | C14 | 2.7° | 0.1° |
| O1 | C9 | N4 | H10 | 174.7° | 175.4° |
| C9 | C10 | N5 | C14 | 177.3° | 179.9° |
| C9 | C10 | N5 | C11 | 175.8° | 180.0° |
| C9 | C10 | C14 | C13 | 177.0° | 179.7° |
| C9 | C10 | C14 | H13 | 3.1° | 0.0° |
| C10 | C9 | N4 | H10 | 0.0° | 4.5° |
| C10 | N5 | C11 | C12 | 2.3° | 0.3° |
| N5 | C10 | C14 | C13 | 0.3° | 0.3° |
| C10 | N5 | C11 | C15 | 179.4° | 180.0° |
| N5 | C10 | C14 | H13 | 179.7° | 180.0° |
| N5 | C11 | C12 | C15 | 176.8° | 179.7° |
| N5 | C11 | C12 | C13 | 2.0° | 0.2° |
| N5 | C11 | C15 | F1 | 58.9° | 90.3° |
| N5 | C11 | C15 | F2 | 60.4° | 29.7° |
| N5 | C11 | C15 | F3 | 179.6° | 149.8° |
| C11 | N5 | C10 | C14 | 1.5° | 0.0° |
| N5 | C11 | C12 | H11 | 178.0° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C15 | F1 | 124.1° | 90.0° |
| C12 | C11 | C15 | F2 | 116.7° | 150.0° |
| C12 | C11 | C15 | F3 | 3.4° | 30.0° |
| C11 | C12 | C13 | H12 | 179.3° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C15 | 178.8° | 180.0° |
| C12 | C13 | C14 | C10 | 0.1° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C14 | C10 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | H11 | 179.2° | 180.0° |
| C11 | C15 | F1 | F2 | 122.1° | 120.0° |
| C11 | C15 | F1 | F3 | 123.2° | 120.0° |
| C11 | C15 | F2 | F3 | 122.4° | 120.0° |
| C15 | C11 | C12 | H11 | 1.2° | 0.0° |
| F1 | C15 | F2 | F3 | 114.3° | 120.0° |
| C8 | C16 | C17 | H14 | 180.0° | 180.0° |
| C8 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C8 | C7 | H9 | 179.0° | 180.0° |
| C8 | C16 | C17 | H15 | 179.5° | 180.0° |
| C16 | C8 | N4 | H10 | 23.8° | 144.9° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C6 | 0.7° | 0.0° |
| C16 | C17 | C18 | H16 | 179.3° | 180.0° |
| C17 | C18 | C6 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H14 | 179.5° | 179.9° |
| C3 | N3 | C4 | H5 | 179.9° | 180.0° |
| C3 | N3 | C5 | H6 | 1.9° | 90.0° |
| C3 | N3 | C5 | H7 | 121.9° | 29.9° |
| C3 | N3 | C5 | H8 | 118.1° | 150.0° |
| C18 | C6 | C7 | H9 | 179.8° | 180.0° |
| C6 | C18 | C17 | H15 | 179.3° | 180.0° |
| C18 | C6 | C2 | H4 | 34.4° | 179.7° |
| C10 | C14 | C13 | H12 | 179.9° | 179.7° |
| H13 | C14 | C13 | H12 | 0.1° | 0.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 0.7° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H2 | C1 | C2 | H4 | 66.6° | 60.1° |
| H3 | C1 | C2 | H4 | 173.4° | 179.9° |
| H1 | C1 | C2 | H4 | 53.4° | 60.0° |
| H14 | C16 | C17 | H15 | 0.5° | 0.0° |
| H15 | C17 | C18 | H16 | 0.7° | 0.1° |
