YJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| F1 | C5 | sing | 1.36Å | 1.36Å | |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| O3 | RU1 | sing | 2.16Å | 2.03Å | |
| RU1 | O1 | sing | 2.11Å | 2.03Å | |
| RU1 | N1 | sing | 1.76Å | 2.03Å | |
| RU1 | RU2 | sing | 2.43Å | 2.29Å | |
| O1 | C14 | sing | 1.28Å | 1.32Å | |
| C2 | N1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O7 | C14 | doub | 1.28Å | 1.24Å | |
| C14 | O2 | sing | 1.28Å | 1.30Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.35Å | 1.32Å | |
| O4 | RU2 | sing | 2.20Å | 2.02Å | |
| RU2 | O2 | sing | 2.10Å | 2.05Å | |
| RU2 | N2 | sing | 1.74Å | 2.00Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | F2 | sing | 1.36Å | 1.34Å | |
| C4 | H1 | sing | 0.94Å | 1.08Å | |
| O4 | H2 | sing | 0.86Å | 0.95Å | |
| C6 | H3 | sing | 0.94Å | 1.08Å | |
| C3 | H4 | sing | 0.94Å | 1.08Å | |
| O3 | H5 | sing | 0.86Å | 0.95Å | |
| C1 | H6 | sing | 0.94Å | 1.08Å | |
| C7 | H8 | sing | 0.94Å | 1.08Å | |
| C10 | H9 | sing | 0.94Å | 1.08Å | |
| C9 | H10 | sing | 0.94Å | 1.08Å | |
| C12 | H11 | sing | 0.94Å | 1.08Å | |
| C13 | H12 | sing | 0.94Å | 1.08Å | |
| H7 | O3 | sing | 0.86Å | 0.95Å | |
| H13 | O4 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 117.1° | 118.7° |
| C6 | C7 | C2 | 122.2° | 120.9° |
| C7 | C6 | H3 | 121.4° | 120.6° |
| C6 | C7 | H8 | 118.9° | 119.3° |
| C6 | C5 | F1 | 118.3° | 118.7° |
| C6 | C5 | C4 | 123.1° | 122.6° |
| C5 | C6 | H3 | 121.4° | 120.7° |
| F1 | C5 | C4 | 118.6° | 118.7° |
| C7 | C2 | N1 | 113.6° | 117.0° |
| C7 | C2 | C3 | 119.8° | 118.4° |
| C2 | C7 | H8 | 118.9° | 119.8° |
| C5 | C4 | C3 | 119.4° | 118.7° |
| C5 | C4 | H1 | 120.3° | 120.7° |
| O3 | RU1 | O1 | 172.1° | 85.9° |
| O3 | RU1 | N1 | 93.0° | 95.2° |
| O3 | RU1 | RU2 | 85.0° | 76.0° |
| RU1 | O3 | H5 | 109.5° | 109.7° |
| RU1 | O3 | H7 | 109.5° | 109.3° |
| O1 | RU1 | N1 | 92.2° | 173.7° |
| O1 | RU1 | RU2 | 89.2° | 88.6° |
| RU1 | O1 | C14 | 119.5° | 109.9° |
| N1 | RU1 | RU2 | 88.9° | 85.7° |
| RU1 | N1 | C2 | 112.4° | 108.8° |
| RU1 | N1 | C1 | 120.4° | 115.7° |
| RU1 | RU2 | O4 | 87.4° | 108.4° |
| RU1 | RU2 | O2 | 91.0° | 82.8° |
| RU1 | RU2 | N2 | 91.4° | 89.4° |
| O1 | C14 | O7 | 114.8° | 119.9° |
| O1 | C14 | O2 | 122.7° | 120.2° |
| N1 | C2 | C3 | 126.6° | 124.6° |
| C2 | N1 | C1 | 119.9° | 130.3° |
| C2 | C3 | C4 | 118.4° | 120.7° |
| C2 | C3 | H4 | 120.8° | 119.9° |
| O7 | C14 | O2 | 122.4° | 119.9° |
| C14 | O2 | RU2 | 117.6° | 107.9° |
| C3 | C4 | H1 | 120.3° | 120.6° |
| C4 | C3 | H4 | 120.8° | 119.4° |
| N1 | C1 | N2 | 120.4° | 122.1° |
| N1 | C1 | H6 | 119.8° | 119.0° |
| O4 | RU2 | O2 | 173.7° | 92.9° |
| O4 | RU2 | N2 | 94.7° | 93.4° |
| RU2 | O4 | H2 | 109.5° | 112.3° |
| RU2 | O4 | H13 | 109.5° | 109.5° |
| O2 | RU2 | N2 | 91.5° | 171.2° |
| RU2 | N2 | C1 | 118.9° | 116.7° |
| RU2 | N2 | C8 | 116.9° | 111.7° |
| C1 | N2 | C8 | 122.8° | 130.4° |
| N2 | C1 | H6 | 119.8° | 118.9° |
| N2 | C8 | C9 | 121.5° | 117.3° |
| N2 | C8 | C13 | 119.0° | 124.2° |
| C9 | C8 | C13 | 119.4° | 118.4° |
| C8 | C9 | C10 | 119.4° | 120.8° |
| C8 | C9 | H10 | 120.3° | 119.7° |
| C8 | C13 | C12 | 120.1° | 120.7° |
| C8 | C13 | H12 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.9° | 118.7° |
| C9 | C10 | H9 | 120.1° | 120.7° |
| C10 | C9 | H10 | 120.3° | 119.4° |
| C13 | C12 | C11 | 119.6° | 118.7° |
| C13 | C12 | H11 | 120.2° | 120.6° |
| C12 | C13 | H12 | 119.9° | 119.4° |
| C10 | C11 | C12 | 121.7° | 122.6° |
| C10 | C11 | F2 | 119.8° | 118.7° |
| C11 | C10 | H9 | 120.1° | 120.6° |
| C12 | C11 | F2 | 118.6° | 118.7° |
| C11 | C12 | H11 | 120.2° | 120.7° |
| H2 | O4 | H13 | 109.4° | 107.4° |
| H5 | O3 | H7 | 109.5° | 107.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 179.6° |
| C7 | C6 | C5 | F1 | 179.6° | 179.7° |
| C6 | C7 | C2 | H8 | 180.0° | 178.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C7 | C2 | N1 | 179.9° | 179.8° |
| C6 | C7 | C2 | C3 | 0.0° | 1.4° |
| C6 | C5 | F1 | C4 | 179.9° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 1.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H8 | 179.7° | 179.7° |
| F1 | C5 | C4 | C3 | 179.7° | 179.9° |
| F1 | C5 | C4 | H1 | 0.3° | 0.1° |
| F1 | C5 | C6 | H3 | 0.4° | 0.1° |
| C7 | C2 | N1 | RU1 | 7.4° | 35.8° |
| C7 | C2 | N1 | C3 | 179.8° | 178.3° |
| C7 | C2 | C3 | C4 | 0.2° | 1.2° |
| C7 | C2 | N1 | C1 | 157.7° | 171.5° |
| C2 | C7 | C6 | H3 | 179.7° | 179.4° |
| C7 | C2 | C3 | H4 | 179.9° | 179.4° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.5° | 179.9° |
| C5 | C4 | C3 | H4 | 179.9° | 179.9° |
| O3 | RU1 | O1 | N1 | 130.9° | 99.7° |
| O3 | RU1 | O1 | RU2 | 42.0° | 76.1° |
| O3 | RU1 | N1 | RU2 | 84.9° | 75.5° |
| O3 | RU1 | O1 | C14 | 42.4° | 78.7° |
| O3 | RU1 | N1 | C2 | 124.7° | 96.4° |
| O3 | RU1 | N1 | C1 | 85.2° | 106.4° |
| O3 | RU1 | RU2 | O4 | 1.5° | 23.5° |
| O3 | RU1 | RU2 | O2 | 175.4° | 67.2° |
| O3 | RU1 | RU2 | N2 | 93.1° | 116.9° |
| RU1 | O3 | H5 | H7 | 120.0° | 118.6° |
| O1 | RU1 | N1 | RU2 | 89.2° | 23.7° |
| O1 | RU1 | N1 | C2 | 61.2° | 164.4° |
| RU1 | O1 | C14 | O7 | 179.6° | 135.7° |
| RU1 | O1 | C14 | O2 | 0.5° | 44.2° |
| O1 | RU1 | N1 | C1 | 88.9° | 7.3° |
| O1 | RU1 | RU2 | O4 | 173.2° | 109.6° |
| O1 | RU1 | RU2 | O2 | 0.7° | 18.9° |
| O1 | RU1 | RU2 | N2 | 92.2° | 157.1° |
| O1 | RU1 | O3 | H5 | 180.0° | 55.3° |
| O1 | RU1 | O3 | H7 | 60.0° | 62.0° |
| N1 | RU1 | O1 | C14 | 88.5° | 20.9° |
| RU1 | N1 | C2 | C1 | 150.3° | 152.7° |
| RU1 | N1 | C2 | C3 | 172.4° | 142.5° |
| N1 | RU1 | RU2 | O4 | 94.6° | 73.0° |
| N1 | RU1 | RU2 | O2 | 91.5° | 163.6° |
| N1 | RU1 | RU2 | N2 | 0.0° | 20.4° |
| RU1 | N1 | C1 | N2 | 0.6° | 34.7° |
| N1 | RU1 | O3 | H5 | 49.2° | 118.4° |
| RU1 | N1 | C1 | H6 | 179.4° | 145.7° |
| N1 | RU1 | O3 | H7 | 70.8° | 124.2° |
| RU2 | RU1 | O1 | C14 | 0.3° | 2.6° |
| RU2 | RU1 | N1 | C2 | 150.4° | 171.9° |
| RU1 | RU2 | O2 | C14 | 1.2° | 45.5° |
| RU2 | RU1 | N1 | C1 | 0.3° | 30.9° |
| RU1 | RU2 | O4 | O2 | 75.7° | 83.3° |
| RU1 | RU2 | O4 | N2 | 91.2° | 90.5° |
| RU1 | RU2 | O2 | N2 | 91.4° | 27.4° |
| RU1 | RU2 | N2 | C1 | 0.3° | 9.7° |
| RU1 | RU2 | N2 | C8 | 166.5° | 159.1° |
| RU1 | RU2 | O4 | H2 | 180.0° | 159.3° |
| RU2 | RU1 | O3 | H5 | 137.8° | 34.2° |
| RU2 | RU1 | O3 | H7 | 17.7° | 151.6° |
| RU1 | RU2 | O4 | H13 | 60.0° | 40.0° |
| O1 | C14 | O7 | O2 | 179.1° | 179.9° |
| O1 | C14 | O2 | RU2 | 1.2° | 67.2° |
| N1 | C2 | C3 | C4 | 180.0° | 179.5° |
| C2 | N1 | C1 | N2 | 148.5° | 174.1° |
| N1 | C2 | C3 | H4 | 0.0° | 1.2° |
| C2 | N1 | C1 | H6 | 31.5° | 5.5° |
| N1 | C2 | C7 | H8 | 0.1° | 1.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C3 | C2 | N1 | C1 | 22.1° | 10.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.5° |
| C3 | C2 | C7 | H8 | 180.0° | 179.9° |
| O7 | C14 | O2 | RU2 | 179.7° | 112.7° |
| C14 | O2 | RU2 | O4 | 74.3° | 153.6° |
| C14 | O2 | RU2 | N2 | 92.6° | 18.1° |
| N1 | C1 | N2 | RU2 | 0.6° | 11.1° |
| N1 | C1 | N2 | H6 | 180.0° | 179.6° |
| N1 | C1 | N2 | C8 | 165.4° | 177.3° |
| O4 | RU2 | O2 | N2 | 166.9° | 135.6° |
| O4 | RU2 | N2 | C1 | 87.9° | 98.6° |
| O4 | RU2 | N2 | C8 | 79.0° | 92.6° |
| RU2 | O4 | H2 | H13 | 120.0° | 120.5° |
| O2 | RU2 | N2 | C1 | 90.7° | 36.9° |
| O2 | RU2 | N2 | C8 | 102.5° | 131.9° |
| O2 | RU2 | O4 | H2 | 104.3° | 117.4° |
| O2 | RU2 | O4 | H13 | 15.7° | 123.4° |
| RU2 | N2 | C1 | C8 | 166.0° | 166.3° |
| RU2 | N2 | C8 | C9 | 111.0° | 23.3° |
| RU2 | N2 | C8 | C13 | 65.7° | 154.3° |
| N2 | RU2 | O4 | H2 | 88.8° | 68.7° |
| RU2 | N2 | C1 | H6 | 179.4° | 169.4° |
| N2 | RU2 | O4 | H13 | 151.2° | 50.5° |
| C1 | N2 | C8 | C9 | 55.3° | 169.9° |
| C1 | N2 | C8 | C13 | 128.0° | 12.5° |
| N2 | C8 | C9 | C13 | 176.7° | 177.7° |
| N2 | C8 | C9 | C10 | 179.0° | 179.6° |
| N2 | C8 | C13 | C12 | 178.6° | 179.2° |
| C8 | N2 | C1 | H6 | 14.6° | 3.1° |
| N2 | C8 | C9 | H10 | 1.1° | 2.1° |
| N2 | C8 | C13 | H12 | 1.4° | 1.8° |
| C8 | C9 | C10 | H10 | 180.0° | 178.2° |
| C9 | C8 | C13 | C12 | 1.9° | 1.7° |
| C8 | C9 | C10 | C11 | 1.5° | 1.3° |
| C8 | C9 | C10 | H9 | 178.5° | 179.1° |
| C9 | C8 | C13 | H12 | 178.1° | 179.3° |
| C13 | C8 | C9 | C10 | 2.2° | 2.0° |
| C8 | C13 | C12 | H12 | 180.0° | 179.1° |
| C8 | C13 | C12 | C11 | 0.7° | 0.7° |
| C13 | C8 | C9 | H10 | 177.8° | 179.8° |
| C8 | C13 | C12 | H11 | 179.3° | 179.3° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C9 | C10 | C11 | F2 | 179.8° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | F2 | 179.8° | 179.9° |
| C10 | C11 | C12 | F2 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 178.5° | 179.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 179.3° | 179.8° |
| F2 | C11 | C10 | H9 | 0.2° | 0.0° |
| F2 | C11 | C12 | H11 | 0.2° | 0.1° |
| H1 | C4 | C3 | H4 | 0.0° | 0.1° |
| H3 | C6 | C7 | H8 | 0.3° | 0.7° |
| H9 | C10 | C9 | H10 | 1.5° | 0.8° |
| H11 | C12 | C13 | H12 | 0.7° | 0.2° |
