LUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.34Å | |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.46Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| N3 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.38Å | 1.47Å | |
| C14 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N5 | sing | 1.47Å | 1.49Å | |
| C7 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C3 | sing | 1.40Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | I1 | sing | 2.09Å | 2.12Å | |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | F3 | sing | 1.35Å | 1.35Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C11 | C12 | 125.4° | 119.8° |
| F2 | C11 | C10 | 113.2° | 119.9° |
| C12 | C11 | C10 | 121.4° | 120.3° |
| C11 | C12 | F1 | 123.9° | 120.0° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C11 | C10 | C9 | 117.4° | 120.4° |
| C11 | C10 | H10 | 121.3° | 119.8° |
| F1 | C12 | C7 | 115.3° | 120.0° |
| C12 | C7 | C8 | 115.8° | 119.7° |
| C12 | C7 | N1 | 126.4° | 120.1° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H10 | 121.3° | 119.8° |
| C10 | C9 | H9 | 119.9° | 120.1° |
| C9 | C8 | C13 | 117.3° | 120.2° |
| C9 | C8 | C7 | 124.4° | 119.7° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C13 | C8 | C7 | 118.2° | 120.1° |
| C8 | C13 | N2 | 123.5° | 126.3° |
| C8 | C13 | O1 | 124.7° | 126.3° |
| C8 | C7 | N1 | 117.8° | 120.2° |
| N2 | C13 | O1 | 111.6° | 107.4° |
| C13 | N2 | N3 | 107.3° | 109.3° |
| C13 | O1 | C14 | 102.8° | 106.3° |
| N2 | N3 | C14 | 104.3° | 109.5° |
| N3 | C14 | N4 | 122.7° | 126.2° |
| N3 | C14 | O1 | 113.9° | 107.5° |
| N4 | C14 | O1 | 123.4° | 126.3° |
| C14 | N4 | C15 | 109.9° | 120.1° |
| C14 | N4 | HN4 | 109.3° | 119.9° |
| N4 | C15 | C16 | 107.9° | 109.4° |
| C15 | N4 | HN4 | 109.3° | 120.0° |
| N4 | C15 | H15 | 110.0° | 109.4° |
| N4 | C15 | H15A | 110.3° | 109.4° |
| C15 | C16 | N5 | 108.0° | 109.4° |
| C16 | C15 | H15 | 110.0° | 109.5° |
| C16 | C15 | H15A | 110.3° | 109.5° |
| C15 | C16 | H16 | 110.0° | 109.5° |
| C15 | C16 | H16A | 110.3° | 109.5° |
| N5 | C16 | H16 | 110.0° | 109.5° |
| N5 | C16 | H16A | 110.3° | 109.5° |
| C16 | N5 | HN5 | 109.5° | 111.0° |
| C16 | N5 | HN5A | 109.5° | 111.0° |
| C7 | N1 | C3 | 123.3° | 120.0° |
| C7 | N1 | HN1 | 118.4° | 120.0° |
| N1 | C3 | C4 | 122.6° | 120.1° |
| N1 | C3 | C2 | 119.5° | 120.0° |
| C3 | N1 | HN1 | 118.4° | 120.0° |
| C4 | C3 | C2 | 117.8° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | 122.0° | 119.8° |
| C3 | C2 | F3 | 120.7° | 120.1° |
| C4 | C5 | C6 | 122.0° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.0° | 120.0° |
| C5 | C6 | I1 | 121.4° | 119.9° |
| C5 | C6 | C1 | 118.2° | 120.2° |
| C6 | C5 | H5 | 119.0° | 119.9° |
| I1 | C6 | C1 | 120.4° | 119.9° |
| C6 | C1 | C2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | F3 | 117.3° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| H15 | C15 | H15A | 108.3° | 109.5° |
| H16 | C16 | H16A | 108.3° | 109.5° |
| HN5 | N5 | HN5A | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C11 | C12 | C10 | 180.0° | 179.7° |
| F2 | C11 | C12 | F1 | 0.2° | 0.0° |
| F2 | C11 | C12 | C7 | 179.0° | 180.0° |
| F2 | C11 | C10 | C9 | 179.5° | 180.0° |
| F2 | C11 | C10 | H10 | 0.5° | 0.0° |
| C11 | C12 | F1 | C7 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.3° |
| C11 | C12 | C7 | C8 | 1.2° | 0.0° |
| C11 | C12 | C7 | N1 | 178.6° | 179.9° |
| C12 | C11 | C10 | H10 | 179.5° | 179.7° |
| C10 | C11 | C12 | F1 | 179.7° | 179.7° |
| C10 | C11 | C12 | C7 | 1.0° | 0.3° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.7° | 0.0° |
| C11 | C10 | C9 | H9 | 178.3° | 180.0° |
| F1 | C12 | C7 | C8 | 180.0° | 180.0° |
| F1 | C12 | C7 | N1 | 2.6° | 0.1° |
| C12 | C7 | C8 | C9 | 0.0° | 0.3° |
| C12 | C7 | C8 | C13 | 176.5° | 180.0° |
| C12 | C7 | C8 | N1 | 177.6° | 179.9° |
| C12 | C7 | N1 | C3 | 56.0° | 96.6° |
| C12 | C7 | N1 | HN1 | 124.0° | 83.4° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 178.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.6° | 0.3° |
| C9 | C8 | C13 | C7 | 176.7° | 179.7° |
| C9 | C8 | C13 | N2 | 158.3° | 180.0° |
| C9 | C8 | C13 | O1 | 16.5° | 0.3° |
| C9 | C8 | C7 | N1 | 177.6° | 179.6° |
| C8 | C9 | C10 | H10 | 178.3° | 180.0° |
| C8 | C13 | N2 | O1 | 175.4° | 179.8° |
| C8 | C13 | N2 | N3 | 177.3° | 180.0° |
| C8 | C13 | O1 | C14 | 177.0° | 179.9° |
| C13 | C8 | C7 | N1 | 1.2° | 0.1° |
| C13 | C8 | C9 | H9 | 2.0° | 0.0° |
| C7 | C8 | C13 | N2 | 18.4° | 0.3° |
| C7 | C8 | C13 | O1 | 166.8° | 179.5° |
| C8 | C7 | N1 | C3 | 126.7° | 83.3° |
| C7 | C8 | C9 | H9 | 178.4° | 179.7° |
| C8 | C7 | N1 | HN1 | 53.3° | 96.7° |
| C13 | N2 | N3 | C14 | 1.3° | 0.0° |
| N2 | C13 | O1 | C14 | 1.6° | 0.3° |
| O1 | C13 | N2 | N3 | 1.9° | 0.2° |
| C13 | O1 | C14 | N3 | 0.7° | 0.4° |
| C13 | O1 | C14 | N4 | 179.7° | 179.9° |
| N2 | N3 | C14 | N4 | 178.7° | 180.0° |
| N2 | N3 | C14 | O1 | 0.4° | 0.2° |
| N3 | C14 | N4 | O1 | 178.9° | 179.7° |
| N3 | C14 | N4 | C15 | 59.6° | 0.0° |
| N3 | C14 | N4 | HN4 | 60.4° | 180.0° |
| C14 | N4 | C15 | HN4 | 120.0° | 180.0° |
| C14 | N4 | C15 | C16 | 121.4° | 180.0° |
| C14 | N4 | C15 | H15 | 1.4° | 60.0° |
| C14 | N4 | C15 | H15A | 118.0° | 60.0° |
| O1 | C14 | N4 | C15 | 119.3° | 179.7° |
| O1 | C14 | N4 | HN4 | 120.7° | 0.3° |
| N4 | C15 | C16 | H15 | 120.0° | 119.9° |
| N4 | C15 | C16 | H15A | 120.6° | 120.0° |
| N4 | C15 | C16 | N5 | 143.1° | 180.0° |
| N4 | C15 | H15 | H15A | 120.6° | 119.9° |
| N4 | C15 | C16 | H16 | 23.1° | 60.1° |
| N4 | C15 | C16 | H16A | 96.4° | 60.0° |
| C15 | C16 | N5 | H16 | 120.0° | 120.0° |
| C15 | C16 | N5 | H16A | 120.6° | 120.0° |
| C16 | C15 | N4 | HN4 | 118.6° | 0.0° |
| C16 | C15 | H15 | H15A | 120.6° | 120.1° |
| C15 | C16 | H16 | H16A | 120.6° | 120.0° |
| C15 | C16 | N5 | HN5 | 33.1° | 180.0° |
| C15 | C16 | N5 | HN5A | 86.9° | 56.1° |
| N5 | C16 | C15 | H15 | 96.9° | 60.0° |
| N5 | C16 | C15 | H15A | 22.5° | 60.0° |
| N5 | C16 | H16 | H16A | 120.6° | 120.0° |
| C16 | N5 | HN5 | HN5A | 120.0° | 124.0° |
| C7 | N1 | C3 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C3 | C4 | 7.7° | 6.2° |
| C7 | N1 | C3 | C2 | 173.7° | 174.2° |
| N1 | C3 | C4 | C2 | 178.6° | 179.6° |
| N1 | C3 | C4 | C5 | 179.3° | 180.0° |
| N1 | C3 | C2 | C1 | 179.4° | 179.8° |
| N1 | C3 | C2 | F3 | 0.8° | 0.1° |
| N1 | C3 | C4 | H4 | 0.7° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.6° |
| C4 | C3 | C2 | F3 | 179.5° | 179.7° |
| C4 | C3 | N1 | HN1 | 172.3° | 173.8° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C3 | C2 | C1 | C6 | 0.6° | 0.5° |
| C3 | C2 | C1 | F3 | 179.8° | 179.7° |
| C2 | C3 | N1 | HN1 | 6.3° | 5.9° |
| C2 | C3 | C4 | H4 | 179.3° | 179.7° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | I1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C5 | C6 | I1 | C1 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C5 | C6 | C1 | H1 | 179.5° | 179.9° |
| I1 | C6 | C1 | C2 | 179.9° | 179.8° |
| I1 | C6 | C5 | H5 | 0.1° | 0.0° |
| I1 | C6 | C1 | H1 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | F3 | 179.6° | 179.8° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| F3 | C2 | C1 | H1 | 0.4° | 0.0° |
| H10 | C10 | C9 | H9 | 1.7° | 0.0° |
| HN4 | N4 | C15 | H15 | 121.4° | 120.0° |
| HN4 | N4 | C15 | H15A | 2.0° | 120.0° |
| H15 | C15 | C16 | H16 | 143.1° | 180.0° |
| H15 | C15 | C16 | H16A | 23.6° | 59.9° |
| H15A | C15 | C16 | H16 | 97.5° | 59.9° |
| H15A | C15 | C16 | H16A | 143.0° | 180.0° |
| H16 | C16 | N5 | HN5 | 153.1° | 60.0° |
| H16 | C16 | N5 | HN5A | 33.1° | 176.1° |
| H16A | C16 | N5 | HN5 | 87.5° | 60.0° |
| H16A | C16 | N5 | HN5A | 152.5° | 63.9° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
