YMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C9 | sing | 1.40Å | 1.33Å | |
| F6 | C9 | sing | 1.40Å | 1.33Å | |
| F5 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | B1 | sing | 1.57Å | 1.57Å | |
| N3 | C10 | sing | 1.46Å | 1.46Å | |
| N1 | N2 | sing | 1.28Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| B1 | C3 | sing | 1.57Å | 1.57Å | |
| B1 | O1 | sing | 1.42Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O1 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| F2 | C4 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| O2 | C13 | sing | 1.43Å | 1.42Å | |
| C4 | F3 | sing | 1.40Å | 1.32Å | |
| C4 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O3 | sing | 1.43Å | 1.43Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C9 | F6 | 106.5° | 109.5° |
| F4 | C9 | F5 | 106.9° | 109.4° |
| F4 | C9 | C6 | 112.3° | 109.5° |
| F6 | C9 | F5 | 106.5° | 109.5° |
| F6 | C9 | C6 | 112.0° | 109.5° |
| F5 | C9 | C6 | 112.3° | 109.5° |
| C9 | C6 | C7 | 128.7° | 126.0° |
| C9 | C6 | N4 | 119.1° | 126.1° |
| C7 | C6 | N4 | 112.1° | 107.9° |
| C6 | C7 | C8 | 105.9° | 105.4° |
| C6 | C7 | H13 | 127.0° | 127.4° |
| C6 | N4 | N3 | 104.7° | 110.9° |
| C7 | C8 | N3 | 105.8° | 106.3° |
| C7 | C8 | B1 | 129.7° | 126.9° |
| C8 | C7 | H13 | 127.1° | 127.3° |
| N4 | N3 | C8 | 111.6° | 109.6° |
| N4 | N3 | C10 | 119.7° | 125.2° |
| C5 | N1 | N2 | 119.6° | 125.2° |
| C5 | N1 | C3 | 128.8° | 125.2° |
| N1 | C5 | H10 | 109.5° | 109.4° |
| N1 | C5 | H11 | 109.5° | 109.5° |
| N1 | C5 | H12 | 109.5° | 109.4° |
| N3 | C8 | B1 | 124.5° | 126.8° |
| C8 | N3 | C10 | 128.7° | 125.2° |
| C8 | B1 | C3 | 115.7° | 120.0° |
| C8 | B1 | O1 | 122.0° | 120.0° |
| N3 | C10 | H4 | 109.5° | 109.5° |
| N3 | C10 | H5 | 109.5° | 109.5° |
| N3 | C10 | H6 | 109.5° | 109.5° |
| N2 | N1 | C3 | 111.5° | 109.7° |
| N1 | N2 | C1 | 104.7° | 110.8° |
| N1 | C3 | B1 | 126.2° | 126.8° |
| N1 | C3 | C2 | 105.8° | 106.3° |
| N2 | C1 | C2 | 112.1° | 107.8° |
| N2 | C1 | C4 | 119.2° | 126.1° |
| C3 | B1 | O1 | 122.3° | 120.0° |
| B1 | C3 | C2 | 128.0° | 126.9° |
| B1 | O1 | C11 | 121.8° | 114.0° |
| C3 | C2 | C1 | 106.0° | 105.4° |
| C3 | C2 | H9 | 127.0° | 127.3° |
| O1 | C11 | C12 | 109.3° | 109.4° |
| O1 | C11 | H7 | 109.5° | 109.4° |
| O1 | C11 | H8 | 109.5° | 109.5° |
| C11 | C12 | C13 | 112.5° | 109.4° |
| C11 | C12 | O3 | 109.4° | 109.5° |
| C11 | C12 | H1 | 108.0° | 109.4° |
| C12 | C11 | H7 | 109.5° | 109.4° |
| C12 | C11 | H8 | 109.5° | 109.5° |
| F2 | C4 | C1 | 112.0° | 109.5° |
| F2 | C4 | F3 | 106.6° | 109.5° |
| F2 | C4 | F1 | 106.8° | 109.5° |
| C2 | C1 | C4 | 128.7° | 126.1° |
| C1 | C2 | H9 | 127.0° | 127.3° |
| C1 | C4 | F3 | 112.1° | 109.4° |
| C1 | C4 | F1 | 112.1° | 109.5° |
| O2 | C13 | C12 | 110.7° | 109.5° |
| O2 | C13 | H2 | 109.2° | 109.5° |
| O2 | C13 | H3 | 109.2° | 109.5° |
| C13 | O2 | H14 | 109.5° | 114.1° |
| F3 | C4 | F1 | 106.8° | 109.5° |
| C13 | C12 | O3 | 109.9° | 109.5° |
| C13 | C12 | H1 | 107.9° | 109.5° |
| C12 | C13 | H2 | 109.1° | 109.5° |
| C12 | C13 | H3 | 109.2° | 109.5° |
| O3 | C12 | H1 | 109.0° | 109.5° |
| C12 | O3 | H15 | 109.5° | 114.0° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H10 | C5 | H12 | 109.4° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C9 | F6 | F5 | 113.8° | 119.9° |
| F4 | C9 | F6 | C6 | 123.1° | 120.0° |
| F4 | C9 | F5 | C6 | 123.5° | 120.0° |
| F4 | C9 | C6 | C7 | 23.4° | 90.1° |
| F4 | C9 | C6 | N4 | 154.4° | 89.7° |
| F6 | C9 | F5 | C6 | 122.9° | 120.1° |
| F6 | C9 | C6 | C7 | 143.2° | 30.0° |
| F6 | C9 | C6 | N4 | 34.6° | 150.3° |
| F5 | C9 | C6 | C7 | 97.0° | 150.0° |
| F5 | C9 | C6 | N4 | 85.2° | 30.3° |
| C9 | C6 | C7 | N4 | 177.9° | 179.8° |
| C9 | C6 | C7 | C8 | 177.8° | 179.7° |
| C9 | C6 | N4 | N3 | 178.1° | 179.7° |
| C9 | C6 | C7 | H13 | 2.2° | 0.2° |
| C6 | C7 | C8 | H13 | 180.0° | 179.9° |
| C7 | C6 | N4 | N3 | 0.0° | 0.0° |
| C6 | C7 | C8 | N3 | 0.1° | 0.0° |
| C6 | C7 | C8 | B1 | 176.7° | 180.0° |
| N4 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | N4 | N3 | C8 | 0.0° | 0.0° |
| C6 | N4 | N3 | C10 | 179.5° | 180.0° |
| N4 | C6 | C7 | H13 | 179.9° | 180.0° |
| C7 | C8 | N3 | N4 | 0.1° | 0.0° |
| C7 | C8 | N3 | B1 | 177.0° | 180.0° |
| C7 | C8 | N3 | C10 | 179.5° | 180.0° |
| C7 | C8 | B1 | C3 | 107.5° | 135.8° |
| C7 | C8 | B1 | O1 | 73.9° | 44.2° |
| N4 | N3 | C8 | C10 | 179.4° | 180.0° |
| N4 | N3 | C8 | B1 | 177.0° | 180.0° |
| N4 | N3 | C10 | H4 | 0.0° | 92.8° |
| N4 | N3 | C10 | H5 | 120.0° | 27.2° |
| N4 | N3 | C10 | H6 | 120.0° | 147.2° |
| C5 | N1 | N2 | C3 | 179.3° | 179.5° |
| C5 | N1 | N2 | C1 | 179.3° | 180.0° |
| C5 | N1 | C3 | B1 | 2.7° | 0.2° |
| C5 | N1 | C3 | C2 | 179.3° | 179.8° |
| N1 | C5 | H10 | H11 | 120.0° | 120.0° |
| N1 | C5 | H10 | H12 | 120.0° | 119.9° |
| N1 | C5 | H11 | H12 | 120.0° | 120.0° |
| N3 | C8 | B1 | C3 | 68.8° | 44.2° |
| N3 | C8 | B1 | O1 | 109.7° | 135.8° |
| C8 | N3 | C10 | H4 | 179.4° | 87.2° |
| C8 | N3 | C10 | H5 | 59.4° | 152.8° |
| C8 | N3 | C10 | H6 | 60.6° | 32.8° |
| N3 | C8 | C7 | H13 | 179.9° | 180.0° |
| B1 | C8 | N3 | C10 | 2.4° | 0.0° |
| C8 | B1 | C3 | N1 | 77.1° | 167.9° |
| C8 | B1 | C3 | O1 | 178.6° | 180.0° |
| C8 | B1 | C3 | C2 | 98.7° | 12.1° |
| C8 | B1 | O1 | C11 | 111.4° | 3.5° |
| B1 | C8 | C7 | H13 | 3.3° | 0.0° |
| N3 | C10 | H4 | H5 | 120.0° | 120.0° |
| N3 | C10 | H4 | H6 | 120.0° | 120.0° |
| N3 | C10 | H5 | H6 | 120.0° | 120.0° |
| N2 | N1 | C3 | B1 | 176.5° | 179.7° |
| N2 | N1 | C3 | C2 | 0.1° | 0.3° |
| N1 | N2 | C1 | C2 | 0.1° | 0.4° |
| N1 | N2 | C1 | C4 | 178.1° | 179.8° |
| N2 | N1 | C5 | H10 | 0.0° | 90.0° |
| N2 | N1 | C5 | H11 | 120.0° | 150.0° |
| N2 | N1 | C5 | H12 | 120.0° | 29.9° |
| C3 | N1 | N2 | C1 | 0.0° | 0.5° |
| N1 | C3 | B1 | C2 | 175.8° | 180.0° |
| N1 | C3 | B1 | O1 | 104.3° | 12.1° |
| N1 | C3 | C2 | C1 | 0.1° | 0.0° |
| N1 | C3 | C2 | H9 | 179.9° | 179.9° |
| C3 | N1 | C5 | H10 | 179.2° | 89.5° |
| C3 | N1 | C5 | H11 | 59.2° | 30.5° |
| C3 | N1 | C5 | H12 | 60.8° | 150.6° |
| N2 | C1 | C2 | C3 | 0.2° | 0.2° |
| N2 | C1 | C4 | F2 | 26.4° | 150.3° |
| N2 | C1 | C2 | C4 | 178.0° | 179.8° |
| N2 | C1 | C4 | F3 | 146.3° | 89.7° |
| N2 | C1 | C4 | F1 | 93.6° | 30.2° |
| N2 | C1 | C2 | H9 | 179.9° | 179.8° |
| C3 | B1 | O1 | C11 | 70.1° | 176.5° |
| B1 | C3 | C2 | C1 | 176.4° | 180.0° |
| B1 | C3 | C2 | H9 | 3.6° | 0.1° |
| O1 | B1 | C3 | C2 | 79.8° | 167.9° |
| B1 | O1 | C11 | C12 | 141.3° | 174.5° |
| B1 | O1 | C11 | H7 | 21.3° | 65.5° |
| B1 | O1 | C11 | H8 | 98.8° | 54.5° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C4 | 177.8° | 180.0° |
| O1 | C11 | C12 | H7 | 120.0° | 119.9° |
| O1 | C11 | C12 | H8 | 120.0° | 120.1° |
| O1 | C11 | C12 | C13 | 168.0° | 175.0° |
| O1 | C11 | C12 | O3 | 45.5° | 65.0° |
| O1 | C11 | C12 | H1 | 73.0° | 55.1° |
| O1 | C11 | H7 | H8 | 120.1° | 120.1° |
| C11 | C12 | C13 | O2 | 59.2° | 175.0° |
| C11 | C12 | C13 | O3 | 122.2° | 120.0° |
| C11 | C12 | C13 | H1 | 119.0° | 119.9° |
| C11 | C12 | O3 | H1 | 117.9° | 120.0° |
| C11 | C12 | C13 | H2 | 61.0° | 55.0° |
| C11 | C12 | C13 | H3 | 179.4° | 65.0° |
| C12 | C11 | H7 | H8 | 120.1° | 120.0° |
| C11 | C12 | O3 | H15 | 180.0° | 59.9° |
| F2 | C4 | C1 | C2 | 151.4° | 30.0° |
| F2 | C4 | C1 | F3 | 119.8° | 120.0° |
| F2 | C4 | C1 | F1 | 120.1° | 120.0° |
| F2 | C4 | F3 | F1 | 113.9° | 120.0° |
| C2 | C1 | C4 | F3 | 31.6° | 90.0° |
| C2 | C1 | C4 | F1 | 88.5° | 150.0° |
| C1 | C4 | F3 | F1 | 123.2° | 120.0° |
| C4 | C1 | C2 | H9 | 2.2° | 0.0° |
| O2 | C13 | C12 | H2 | 120.2° | 120.0° |
| O2 | C13 | C12 | H3 | 120.2° | 120.0° |
| O2 | C13 | C12 | O3 | 63.0° | 65.0° |
| O2 | C13 | C12 | H1 | 178.2° | 55.0° |
| O2 | C13 | H2 | H3 | 119.5° | 120.0° |
| C13 | C12 | O3 | H1 | 118.1° | 120.0° |
| C12 | C13 | H2 | H3 | 119.4° | 120.0° |
| C13 | C12 | C11 | H7 | 72.1° | 65.1° |
| C13 | C12 | C11 | H8 | 48.0° | 55.0° |
| C12 | C13 | O2 | H14 | 180.0° | 180.0° |
| C13 | C12 | O3 | H15 | 56.0° | 60.1° |
| O3 | C12 | C13 | H2 | 176.8° | 175.0° |
| O3 | C12 | C13 | H3 | 57.1° | 55.0° |
| O3 | C12 | C11 | H7 | 165.4° | 54.9° |
| O3 | C12 | C11 | H8 | 74.5° | 175.0° |
| H1 | C12 | C13 | H2 | 58.0° | 65.0° |
| H1 | C12 | C13 | H3 | 61.6° | 175.1° |
| H1 | C12 | C11 | H7 | 46.9° | 175.0° |
| H1 | C12 | C11 | H8 | 167.0° | 65.0° |
| H1 | C12 | O3 | H15 | 62.1° | 179.9° |
| H2 | C13 | O2 | H14 | 59.9° | 60.0° |
| H3 | C13 | O2 | H14 | 59.8° | 60.0° |
| H4 | C10 | H5 | H6 | 120.0° | 119.9° |
| H10 | C5 | H11 | H12 | 120.0° | 120.0° |
