US0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C13 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| F2 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.40Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | N5 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.38Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.24Å | |
| C3 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | N4 | sing | 1.35Å | 1.33Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.46Å | 1.46Å | |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C6 | C10 | sing | 1.53Å | 1.52Å | |
| N5 | C9 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C13 | C14 | 118.0° | 119.9° |
| F1 | C13 | C12 | 118.3° | 119.9° |
| C13 | C14 | C15 | 115.9° | 120.2° |
| C14 | C13 | C12 | 123.7° | 120.1° |
| C13 | C14 | H9 | 122.0° | 119.9° |
| C14 | C15 | F2 | 117.9° | 119.9° |
| C14 | C15 | C16 | 123.9° | 120.1° |
| C15 | C14 | H9 | 122.0° | 119.9° |
| C13 | C12 | C11 | 118.5° | 119.9° |
| C13 | C12 | H10 | 120.8° | 120.1° |
| F2 | C15 | C16 | 118.2° | 119.9° |
| C15 | C16 | C11 | 118.2° | 119.8° |
| C15 | C16 | H8 | 120.9° | 120.1° |
| C12 | C11 | C16 | 119.7° | 119.8° |
| C12 | C11 | C1 | 118.6° | 120.2° |
| C11 | C12 | H10 | 120.7° | 120.0° |
| C16 | C11 | C1 | 121.7° | 120.1° |
| C11 | C16 | H8 | 120.9° | 120.1° |
| C11 | C1 | O1 | 121.6° | 120.0° |
| C11 | C1 | N1 | 115.1° | 120.0° |
| O1 | C1 | N1 | 123.2° | 120.0° |
| C1 | N1 | C2 | 127.7° | 120.0° |
| C1 | N1 | H2 | 116.2° | 120.0° |
| N1 | C2 | C3 | 129.8° | 127.3° |
| N1 | C2 | C4 | 123.8° | 127.3° |
| C2 | N1 | H2 | 116.1° | 120.0° |
| C8 | C7 | C6 | 109.9° | 109.3° |
| C7 | C8 | N5 | 111.2° | 109.6° |
| C8 | C7 | H4 | 109.4° | 109.6° |
| C8 | C7 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.4° |
| C7 | C8 | H7 | 109.1° | 109.4° |
| C7 | C6 | N4 | 111.4° | 109.6° |
| C7 | C6 | C10 | 110.0° | 109.1° |
| C7 | C6 | H3 | 107.8° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.3° | 109.4° |
| C8 | N5 | C9 | 111.2° | 111.2° |
| N5 | C8 | H6 | 109.1° | 109.5° |
| N5 | C8 | H7 | 109.1° | 109.5° |
| C8 | N5 | H17 | 109.0° | 110.9° |
| C3 | C2 | C4 | 106.4° | 105.4° |
| C2 | C3 | N2 | 106.7° | 107.1° |
| C2 | C3 | H13 | 126.6° | 126.5° |
| C2 | C4 | C5 | 128.6° | 126.4° |
| C2 | C4 | N3 | 110.1° | 107.1° |
| O2 | C5 | C4 | 121.0° | 120.0° |
| O2 | C5 | N4 | 121.6° | 120.0° |
| C3 | N2 | N3 | 111.6° | 110.2° |
| C3 | N2 | H1 | 124.2° | 124.9° |
| N2 | C3 | H13 | 126.7° | 126.4° |
| C4 | C5 | N4 | 117.4° | 120.0° |
| C5 | C4 | N3 | 121.3° | 126.5° |
| C5 | N4 | C6 | 122.2° | 120.0° |
| C5 | N4 | H16 | 118.9° | 120.0° |
| C4 | N3 | N2 | 105.2° | 110.2° |
| N4 | C6 | C10 | 111.1° | 109.5° |
| N4 | C6 | H3 | 108.6° | 109.5° |
| C6 | N4 | H16 | 118.9° | 120.0° |
| N3 | N2 | H1 | 124.2° | 124.9° |
| C6 | C10 | C9 | 109.8° | 109.2° |
| C10 | C6 | H3 | 107.8° | 109.5° |
| C6 | C10 | H11 | 109.4° | 109.5° |
| C6 | C10 | H12 | 109.4° | 109.5° |
| N5 | C9 | C10 | 110.4° | 109.6° |
| N5 | C9 | H14 | 109.2° | 109.4° |
| N5 | C9 | H15 | 109.2° | 109.5° |
| C9 | N5 | H17 | 109.0° | 111.0° |
| C9 | C10 | H11 | 109.4° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C10 | C9 | H14 | 109.2° | 109.5° |
| C10 | C9 | H15 | 109.2° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.6° |
| H14 | C9 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C13 | C14 | C12 | 179.7° | 179.8° |
| F1 | C13 | C14 | C15 | 179.9° | 180.0° |
| F1 | C13 | C12 | C11 | 179.3° | 179.7° |
| F1 | C13 | C14 | H9 | 0.2° | 0.3° |
| F1 | C13 | C12 | H10 | 0.7° | 0.1° |
| C13 | C14 | C15 | H9 | 180.0° | 179.7° |
| C13 | C14 | C15 | F2 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.5° |
| C14 | C13 | C12 | H10 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.2° |
| C14 | C15 | F2 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.0° |
| C14 | C15 | C16 | H8 | 179.7° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.6° |
| C13 | C12 | C11 | C16 | 1.2° | 0.5° |
| C13 | C12 | C11 | C1 | 179.5° | 179.8° |
| C12 | C13 | C14 | H9 | 179.5° | 179.9° |
| F2 | C15 | C16 | C11 | 179.7° | 180.0° |
| F2 | C15 | C16 | H8 | 0.3° | 0.0° |
| F2 | C15 | C14 | H9 | 0.1° | 0.3° |
| C15 | C16 | C11 | C12 | 0.9° | 0.2° |
| C15 | C16 | C11 | H8 | 180.0° | 180.0° |
| C15 | C16 | C11 | C1 | 179.1° | 179.9° |
| C16 | C15 | C14 | H9 | 179.9° | 179.7° |
| C12 | C11 | C16 | C1 | 178.2° | 179.7° |
| C12 | C11 | C1 | O1 | 167.8° | 179.8° |
| C12 | C11 | C1 | N1 | 14.5° | 0.3° |
| C12 | C11 | C16 | H8 | 179.1° | 179.8° |
| C16 | C11 | C1 | O1 | 14.0° | 0.1° |
| C16 | C11 | C1 | N1 | 163.8° | 180.0° |
| C16 | C11 | C12 | H10 | 178.8° | 179.9° |
| C11 | C1 | O1 | N1 | 177.5° | 179.9° |
| C11 | C1 | N1 | C2 | 176.5° | 180.0° |
| C11 | C1 | N1 | H2 | 3.6° | 0.1° |
| C1 | C11 | C16 | H8 | 0.9° | 0.1° |
| C1 | C11 | C12 | H10 | 0.5° | 0.2° |
| O1 | C1 | N1 | C2 | 1.2° | 0.0° |
| O1 | C1 | N1 | H2 | 178.7° | 180.0° |
| C1 | N1 | C2 | H2 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 3.3° | 0.1° |
| C1 | N1 | C2 | C4 | 176.7° | 179.7° |
| N1 | C2 | C3 | C4 | 180.0° | 179.7° |
| N1 | C2 | C3 | N2 | 179.5° | 180.0° |
| N1 | C2 | C4 | C5 | 0.1° | 0.2° |
| N1 | C2 | C4 | N3 | 179.6° | 179.9° |
| N1 | C2 | C3 | H13 | 0.4° | 0.3° |
| C8 | C7 | C6 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | H5 | 120.1° | 120.0° |
| C7 | C8 | N5 | H6 | 120.2° | 120.0° |
| C7 | C8 | N5 | H7 | 120.3° | 120.0° |
| C8 | C7 | C6 | N4 | 179.0° | 177.6° |
| C8 | C7 | C6 | C10 | 55.3° | 57.7° |
| C7 | C8 | N5 | C9 | 58.9° | 61.7° |
| C8 | C7 | C6 | H3 | 61.9° | 62.3° |
| C8 | C7 | H4 | H5 | 119.8° | 120.2° |
| C7 | C8 | H6 | H7 | 119.2° | 119.9° |
| C7 | C8 | N5 | H17 | 61.4° | 62.3° |
| C6 | C7 | C8 | N5 | 56.4° | 59.2° |
| C7 | C6 | N4 | C5 | 108.8° | 85.3° |
| C7 | C6 | N4 | C10 | 123.1° | 119.7° |
| C7 | C6 | N4 | H3 | 118.5° | 120.2° |
| C7 | C6 | C10 | H3 | 117.3° | 119.9° |
| C7 | C6 | C10 | C9 | 56.6° | 57.6° |
| C6 | C7 | H4 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | H6 | 176.6° | 179.2° |
| C6 | C7 | C8 | H7 | 63.9° | 60.9° |
| C7 | C6 | C10 | H11 | 176.6° | 177.6° |
| C7 | C6 | C10 | H12 | 63.5° | 62.3° |
| C7 | C6 | N4 | H16 | 71.2° | 94.7° |
| C8 | N5 | C9 | H17 | 120.3° | 124.0° |
| C8 | N5 | C9 | C10 | 59.8° | 61.7° |
| N5 | C8 | C7 | H4 | 176.5° | 60.7° |
| N5 | C8 | C7 | H5 | 63.7° | 179.1° |
| N5 | C8 | H6 | H7 | 119.2° | 120.0° |
| C8 | N5 | C9 | H14 | 179.9° | 58.4° |
| C8 | N5 | C9 | H15 | 60.4° | 178.3° |
| C2 | C3 | N2 | H13 | 180.0° | 179.7° |
| C3 | C2 | C4 | C5 | 179.9° | 180.0° |
| C3 | C2 | C4 | N3 | 0.4° | 0.4° |
| C2 | C3 | N2 | N3 | 0.4° | 0.0° |
| C2 | C3 | N2 | H1 | 179.6° | 179.7° |
| C3 | C2 | N1 | H2 | 176.7° | 179.9° |
| C2 | C4 | C5 | O2 | 5.1° | 0.0° |
| C4 | C2 | C3 | N2 | 0.5° | 0.3° |
| C2 | C4 | C5 | N3 | 179.4° | 179.6° |
| C2 | C4 | C5 | N4 | 174.3° | 180.0° |
| C2 | C4 | N3 | N2 | 0.2° | 0.4° |
| C4 | C2 | N1 | H2 | 3.3° | 0.3° |
| C4 | C2 | C3 | H13 | 179.6° | 180.0° |
| O2 | C5 | C4 | N4 | 179.4° | 180.0° |
| O2 | C5 | C4 | N3 | 175.5° | 179.6° |
| O2 | C5 | N4 | C6 | 4.2° | 0.1° |
| O2 | C5 | N4 | H16 | 175.8° | 180.0° |
| C3 | N2 | N3 | C4 | 0.1° | 0.2° |
| C3 | N2 | N3 | H1 | 180.0° | 179.8° |
| C4 | C5 | N4 | C6 | 176.4° | 180.0° |
| C5 | C4 | N3 | N2 | 179.7° | 180.0° |
| C4 | C5 | N4 | H16 | 3.6° | 0.1° |
| N4 | C5 | C4 | N3 | 5.1° | 0.5° |
| C5 | N4 | C6 | H16 | 180.0° | 179.9° |
| C5 | N4 | C6 | C10 | 128.1° | 155.0° |
| C5 | N4 | C6 | H3 | 9.7° | 34.9° |
| C4 | N3 | N2 | H1 | 179.8° | 180.0° |
| N4 | C6 | C10 | H3 | 118.9° | 120.1° |
| N4 | C6 | C10 | C9 | 179.6° | 177.6° |
| N4 | C6 | C7 | H4 | 60.9° | 57.6° |
| N4 | C6 | C7 | H5 | 59.0° | 62.5° |
| N4 | C6 | C10 | H11 | 59.5° | 62.5° |
| N4 | C6 | C10 | H12 | 60.4° | 57.7° |
| N3 | N2 | C3 | H13 | 179.6° | 179.8° |
| C6 | C10 | C9 | N5 | 58.6° | 59.2° |
| C6 | C10 | C9 | H11 | 120.1° | 119.9° |
| C6 | C10 | C9 | H12 | 120.1° | 119.9° |
| C10 | C6 | C7 | H4 | 175.4° | 62.3° |
| C10 | C6 | C7 | H5 | 64.7° | 177.6° |
| C6 | C10 | H11 | H12 | 119.9° | 120.1° |
| C6 | C10 | C9 | H14 | 178.7° | 60.9° |
| C6 | C10 | C9 | H15 | 61.6° | 179.2° |
| C10 | C6 | N4 | H16 | 51.9° | 25.0° |
| N5 | C9 | C10 | H14 | 120.2° | 120.0° |
| N5 | C9 | C10 | H15 | 120.2° | 120.1° |
| C9 | N5 | C8 | H6 | 179.1° | 178.3° |
| C9 | N5 | C8 | H7 | 61.4° | 58.3° |
| N5 | C9 | C10 | H11 | 178.6° | 179.1° |
| N5 | C9 | C10 | H12 | 61.5° | 60.7° |
| N5 | C9 | H14 | H15 | 119.6° | 119.9° |
| C9 | C10 | C6 | H3 | 60.7° | 62.3° |
| C9 | C10 | H11 | H12 | 119.8° | 120.1° |
| C10 | C9 | H14 | H15 | 119.6° | 119.9° |
| C10 | C9 | N5 | H17 | 60.5° | 62.3° |
| H1 | N2 | C3 | H13 | 0.4° | 0.0° |
| H3 | C6 | C7 | H4 | 58.2° | 177.8° |
| H3 | C6 | C7 | H5 | 178.0° | 57.7° |
| H3 | C6 | C10 | H11 | 59.4° | 57.7° |
| H3 | C6 | C10 | H12 | 179.3° | 177.8° |
| H3 | C6 | N4 | H16 | 170.3° | 145.2° |
| H4 | C7 | C8 | H6 | 63.3° | 59.3° |
| H4 | C7 | C8 | H7 | 56.2° | 179.2° |
| H5 | C7 | C8 | H6 | 56.6° | 60.9° |
| H5 | C7 | C8 | H7 | 176.0° | 59.0° |
| H6 | C8 | N5 | H17 | 58.9° | 57.7° |
| H7 | C8 | N5 | H17 | 178.3° | 177.6° |
| H11 | C10 | C9 | H14 | 61.2° | 59.0° |
| H11 | C10 | C9 | H15 | 58.5° | 60.9° |
| H12 | C10 | C9 | H14 | 58.6° | 179.2° |
| H12 | C10 | C9 | H15 | 178.3° | 59.3° |
| H14 | C9 | N5 | H17 | 59.7° | 177.6° |
| H15 | C9 | N5 | H17 | 179.4° | 57.7° |
