M3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C6 | sing | 1.40Å | 1.34Å | |
| F1 | C6 | sing | 1.40Å | 1.34Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C7 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C7 | N2 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| C10 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| N4 | C12 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C6 | F1 | 106.4° | 109.5° |
| F2 | C6 | O2 | 107.8° | 109.5° |
| F2 | C6 | H9 | 110.8° | 109.4° |
| F1 | C6 | O2 | 111.2° | 109.5° |
| F1 | C6 | H9 | 111.0° | 109.5° |
| C6 | O2 | C5 | 113.3° | 114.0° |
| O2 | C6 | H9 | 109.7° | 109.5° |
| O2 | C5 | C4 | 110.0° | 111.0° |
| O2 | C5 | C7 | 109.6° | 111.0° |
| O2 | C5 | H8 | 112.5° | 110.9° |
| C4 | C5 | C7 | 102.3° | 101.6° |
| C5 | C4 | C3 | 103.9° | 102.9° |
| C5 | C4 | H6 | 110.9° | 110.7° |
| C5 | C4 | H7 | 110.8° | 110.9° |
| C4 | C5 | H8 | 111.0° | 111.0° |
| C5 | C7 | N2 | 102.5° | 104.9° |
| C7 | C5 | H8 | 111.0° | 111.1° |
| C5 | C7 | H10 | 111.2° | 110.4° |
| C5 | C7 | H11 | 111.1° | 110.3° |
| C4 | C3 | C2 | 111.3° | 109.9° |
| C4 | C3 | N2 | 103.4° | 107.3° |
| C3 | C4 | H6 | 110.8° | 110.7° |
| C3 | C4 | H7 | 110.8° | 110.8° |
| C4 | C3 | H5 | 109.3° | 109.8° |
| C7 | N2 | C3 | 111.3° | 108.7° |
| C7 | N2 | C8 | 129.2° | 125.6° |
| N2 | C7 | H10 | 111.2° | 110.4° |
| N2 | C7 | H11 | 111.2° | 110.4° |
| C2 | C3 | N2 | 113.0° | 109.9° |
| C3 | C2 | N1 | 114.6° | 120.0° |
| C3 | C2 | O1 | 121.9° | 120.0° |
| C2 | C3 | H5 | 109.5° | 109.9° |
| C3 | N2 | C8 | 119.4° | 125.6° |
| N2 | C3 | H5 | 110.2° | 110.0° |
| C1 | N1 | C2 | 122.4° | 120.0° |
| C1 | N1 | H4 | 118.8° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | O1 | 123.4° | 120.0° |
| C2 | N1 | H4 | 118.8° | 120.0° |
| N2 | C8 | O3 | 120.5° | 120.0° |
| N2 | C8 | C9 | 120.1° | 120.0° |
| O3 | C8 | C9 | 119.4° | 120.0° |
| C8 | C9 | C14 | 123.7° | 119.8° |
| C8 | C9 | C10 | 117.2° | 119.8° |
| C9 | C14 | C13 | 116.3° | 117.9° |
| C14 | C9 | C10 | 119.1° | 120.4° |
| C9 | C14 | H15 | 121.8° | 121.1° |
| C14 | C13 | N5 | 131.1° | 135.7° |
| C14 | C13 | C11 | 120.4° | 118.3° |
| C13 | C14 | H15 | 121.8° | 121.1° |
| C9 | C10 | N3 | 125.5° | 122.3° |
| C9 | C10 | H12 | 117.2° | 118.9° |
| N5 | C13 | C11 | 108.5° | 106.0° |
| C13 | N5 | N4 | 105.5° | 110.7° |
| C13 | C11 | N3 | 123.5° | 119.9° |
| C13 | C11 | C12 | 106.8° | 104.2° |
| N5 | N4 | C12 | 111.5° | 112.0° |
| N5 | N4 | H14 | 124.3° | 123.9° |
| C10 | N3 | C11 | 115.2° | 121.4° |
| N3 | C10 | H12 | 117.3° | 118.9° |
| N3 | C11 | C12 | 129.7° | 135.9° |
| C11 | C12 | N4 | 107.6° | 107.0° |
| C11 | C12 | H13 | 126.2° | 126.5° |
| N4 | C12 | H13 | 126.2° | 126.5° |
| C12 | N4 | H14 | 124.2° | 124.0° |
| H6 | C4 | H7 | 109.5° | 110.7° |
| H10 | C7 | H11 | 109.5° | 110.4° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C6 | F1 | O2 | 117.1° | 120.0° |
| F2 | C6 | F1 | H9 | 120.6° | 119.9° |
| F2 | C6 | O2 | H9 | 120.7° | 120.0° |
| F2 | C6 | O2 | C5 | 71.5° | 60.0° |
| F1 | C6 | O2 | H9 | 123.1° | 120.0° |
| F1 | C6 | O2 | C5 | 172.3° | 60.0° |
| C6 | O2 | C5 | C4 | 101.9° | 150.0° |
| C6 | O2 | C5 | C7 | 146.5° | 97.8° |
| C6 | O2 | C5 | H8 | 22.4° | 26.2° |
| O2 | C5 | C4 | C7 | 116.4° | 118.1° |
| O2 | C5 | C4 | H8 | 125.1° | 123.8° |
| O2 | C5 | C7 | H8 | 124.9° | 123.9° |
| O2 | C5 | C4 | C3 | 76.5° | 153.6° |
| O2 | C5 | C7 | N2 | 79.2° | 155.1° |
| O2 | C5 | C4 | H6 | 164.4° | 88.1° |
| O2 | C5 | C4 | H7 | 42.6° | 35.1° |
| C5 | O2 | C6 | H9 | 49.3° | 180.0° |
| O2 | C5 | C7 | H10 | 39.7° | 36.2° |
| O2 | C5 | C7 | H11 | 161.9° | 86.1° |
| C4 | C5 | C7 | H8 | 118.5° | 118.1° |
| C5 | C4 | C3 | H6 | 119.1° | 118.3° |
| C5 | C4 | C3 | H7 | 119.1° | 118.6° |
| C4 | C5 | C7 | N2 | 37.5° | 37.0° |
| C5 | C4 | C3 | C2 | 148.0° | 97.2° |
| C5 | C4 | C3 | N2 | 26.4° | 22.3° |
| C5 | C4 | H6 | H7 | 122.6° | 123.4° |
| C4 | C5 | C7 | H10 | 156.3° | 81.8° |
| C4 | C5 | C7 | H11 | 81.4° | 155.9° |
| C5 | C4 | C3 | H5 | 90.9° | 141.8° |
| C7 | C5 | C4 | C3 | 39.9° | 35.5° |
| C5 | C7 | N2 | H10 | 118.9° | 118.9° |
| C5 | C7 | N2 | H11 | 118.9° | 118.8° |
| C5 | C7 | N2 | C3 | 21.9° | 24.1° |
| C5 | C7 | N2 | C8 | 154.7° | 155.8° |
| C7 | C5 | C4 | H6 | 79.2° | 153.8° |
| C7 | C5 | C4 | H7 | 159.0° | 82.9° |
| C5 | C7 | H10 | H11 | 123.2° | 122.3° |
| C4 | C3 | N2 | C7 | 2.7° | 1.0° |
| C4 | C3 | C2 | N2 | 115.8° | 117.8° |
| C4 | C3 | C2 | H5 | 121.0° | 120.9° |
| C4 | C3 | N2 | H5 | 116.8° | 119.4° |
| C4 | C3 | C2 | N1 | 113.2° | 80.0° |
| C4 | C3 | C2 | O1 | 64.7° | 100.0° |
| C4 | C3 | N2 | C8 | 179.7° | 178.9° |
| C3 | C4 | H6 | H7 | 122.6° | 123.2° |
| C3 | C4 | C5 | H8 | 158.4° | 82.6° |
| C7 | N2 | C3 | C2 | 123.1° | 120.4° |
| C7 | N2 | C3 | C8 | 176.9° | 179.9° |
| C7 | N2 | C8 | O3 | 167.4° | 176.2° |
| C7 | N2 | C8 | C9 | 11.7° | 3.8° |
| N2 | C7 | C5 | H8 | 156.0° | 81.1° |
| N2 | C7 | H10 | H11 | 123.2° | 122.3° |
| C7 | N2 | C3 | H5 | 114.0° | 118.4° |
| C2 | C3 | N2 | H5 | 122.8° | 121.1° |
| C3 | C2 | N1 | C1 | 119.6° | 179.7° |
| C3 | C2 | N1 | O1 | 177.9° | 179.9° |
| C2 | C3 | N2 | C8 | 59.9° | 59.5° |
| C3 | C2 | N1 | H4 | 60.4° | 0.1° |
| C2 | C3 | C4 | H6 | 28.9° | 21.1° |
| C2 | C3 | C4 | H7 | 92.9° | 144.2° |
| N2 | C3 | C2 | N1 | 131.0° | 162.1° |
| N2 | C3 | C2 | O1 | 51.1° | 17.8° |
| C3 | N2 | C8 | O3 | 8.9° | 3.8° |
| C3 | N2 | C8 | C9 | 172.0° | 176.2° |
| N2 | C3 | C4 | H6 | 92.7° | 140.6° |
| N2 | C3 | C4 | H7 | 145.5° | 96.3° |
| C3 | N2 | C7 | H10 | 140.8° | 94.8° |
| C3 | N2 | C7 | H11 | 97.0° | 142.9° |
| C1 | N1 | C2 | H4 | 180.0° | 179.8° |
| C1 | N1 | C2 | O1 | 58.2° | 0.2° |
| N1 | C1 | H1 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | H2 | 60.0° | 59.8° |
| C2 | N1 | C1 | H3 | 60.0° | 60.2° |
| N1 | C2 | C3 | H5 | 7.8° | 40.9° |
| O1 | C2 | N1 | H4 | 121.8° | 180.0° |
| O1 | C2 | C3 | H5 | 174.3° | 139.0° |
| N2 | C8 | O3 | C9 | 179.1° | 180.0° |
| N2 | C8 | C9 | C14 | 26.1° | 27.5° |
| N2 | C8 | C9 | C10 | 153.8° | 152.5° |
| C8 | N2 | C7 | H10 | 35.8° | 85.3° |
| C8 | N2 | C7 | H11 | 86.5° | 37.0° |
| C8 | N2 | C3 | H5 | 62.9° | 61.7° |
| O3 | C8 | C9 | C14 | 154.8° | 152.5° |
| O3 | C8 | C9 | C10 | 25.3° | 27.5° |
| C8 | C9 | C14 | C10 | 179.9° | 180.0° |
| C8 | C9 | C14 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | N3 | 178.9° | 180.0° |
| C8 | C9 | C10 | H12 | 1.1° | 0.0° |
| C8 | C9 | C14 | H15 | 0.1° | 0.0° |
| C9 | C14 | C13 | H15 | 180.0° | 180.0° |
| C9 | C14 | C13 | N5 | 179.7° | 180.0° |
| C9 | C14 | C13 | C11 | 0.8° | 0.0° |
| C14 | C9 | C10 | N3 | 0.9° | 0.1° |
| C14 | C9 | C10 | H12 | 179.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.0° |
| C14 | C13 | N5 | C11 | 178.9° | 180.0° |
| C14 | C13 | N5 | N4 | 178.0° | 180.0° |
| C14 | C13 | C11 | N3 | 0.4° | 0.1° |
| C14 | C13 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | N3 | H12 | 180.0° | 179.9° |
| C9 | C10 | N3 | C11 | 1.4° | 0.0° |
| C10 | C9 | C14 | H15 | 179.8° | 180.0° |
| N5 | C13 | C11 | N3 | 179.5° | 180.0° |
| N5 | C13 | C11 | C12 | 1.1° | 0.0° |
| C13 | N5 | N4 | C12 | 2.8° | 0.0° |
| C13 | N5 | N4 | H14 | 177.2° | 180.0° |
| N5 | C13 | C14 | H15 | 0.4° | 0.0° |
| C11 | C13 | N5 | N4 | 1.0° | 0.0° |
| C13 | C11 | N3 | C10 | 0.7° | 0.0° |
| C13 | C11 | N3 | C12 | 179.2° | 179.9° |
| C13 | C11 | C12 | N4 | 2.8° | 0.0° |
| C13 | C11 | C12 | H13 | 177.1° | 179.9° |
| C11 | C13 | C14 | H15 | 179.2° | 180.0° |
| N5 | N4 | C12 | C11 | 3.6° | 0.0° |
| N5 | N4 | C12 | H14 | 180.0° | 180.0° |
| N5 | N4 | C12 | H13 | 176.3° | 180.0° |
| C10 | N3 | C11 | C12 | 178.6° | 179.9° |
| N3 | C11 | C12 | N4 | 177.8° | 179.9° |
| C11 | N3 | C10 | H12 | 178.6° | 180.0° |
| N3 | C11 | C12 | H13 | 2.2° | 0.0° |
| C11 | C12 | N4 | H13 | 180.0° | 180.0° |
| C11 | C12 | N4 | H14 | 176.4° | 180.0° |
| H4 | N1 | C1 | H1 | 0.0° | 0.1° |
| H4 | N1 | C1 | H2 | 120.0° | 120.0° |
| H4 | N1 | C1 | H3 | 120.0° | 120.0° |
| H6 | C4 | C5 | H8 | 39.3° | 35.7° |
| H6 | C4 | C3 | H5 | 150.0° | 99.9° |
| H7 | C4 | C5 | H8 | 82.5° | 158.9° |
| H7 | C4 | C3 | H5 | 28.2° | 23.2° |
| H8 | C5 | C7 | H10 | 85.2° | 160.1° |
| H8 | C5 | C7 | H11 | 37.1° | 37.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C12 | N4 | H14 | 3.6° | 0.0° |
