R2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | RU1 | sing | 2.00Å | 2.03Å | |
| O3 | C16 | sing | 1.25Å | 1.26Å | |
| RU1 | O1 | sing | 2.00Å | 2.03Å | |
| RU1 | N1 | sing | 1.61Å | 2.02Å | |
| RU1 | RU2 | sing | 2.32Å | 2.28Å | |
| C16 | O4 | doub | 1.25Å | 1.26Å | |
| F1 | C5 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C14 | sing | 1.25Å | 1.26Å | |
| C5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| O4 | RU2 | sing | 1.99Å | 2.02Å | |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.43Å | 1.43Å | |
| C14 | O2 | doub | 1.25Å | 1.27Å | |
| N1 | C1 | doub | 1.35Å | 1.32Å | |
| RU2 | O2 | sing | 1.99Å | 2.04Å | |
| RU2 | N2 | sing | 1.60Å | 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 | 1.35Å | |
| C12 | H1 | sing | 0.94Å | 1.08Å | |
| C13 | H2 | sing | 0.94Å | 1.08Å | |
| C14 | H3 | sing | 0.96Å | 1.08Å | |
| C3 | H5 | sing | 0.94Å | 1.08Å | |
| C4 | H6 | sing | 0.94Å | 1.08Å | |
| C7 | H7 | sing | 0.94Å | 1.08Å | |
| C1 | H8 | sing | 0.94Å | 1.08Å | |
| C6 | H10 | sing | 0.94Å | 1.08Å | |
| C16 | H11 | sing | 0.96Å | 1.08Å | |
| C10 | H13 | sing | 0.94Å | 1.08Å | |
| C9 | H14 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| RU1 | O3 | C16 | 120.8° | 109.4° |
| O3 | RU1 | O1 | 175.5° | 176.4° |
| O3 | RU1 | N1 | 90.7° | 90.7° |
| O3 | RU1 | RU2 | 87.1° | 89.1° |
| O3 | C16 | O4 | 123.2° | 126.7° |
| O3 | C16 | H11 | 118.4° | 116.7° |
| O1 | RU1 | N1 | 88.1° | 91.0° |
| O1 | RU1 | RU2 | 88.6° | 87.8° |
| RU1 | O1 | C14 | 119.2° | 109.2° |
| N1 | RU1 | RU2 | 91.9° | 91.1° |
| RU1 | N1 | C2 | 119.3° | 113.1° |
| RU1 | N1 | C1 | 116.9° | 117.2° |
| RU1 | RU2 | O4 | 91.2° | 88.0° |
| RU1 | RU2 | O2 | 90.6° | 89.3° |
| RU1 | RU2 | N2 | 88.6° | 90.7° |
| C16 | O4 | RU2 | 117.6° | 109.1° |
| O4 | C16 | H11 | 118.4° | 116.7° |
| F1 | C5 | C4 | 116.3° | 118.7° |
| F1 | C5 | C6 | 120.8° | 118.7° |
| C5 | C4 | C3 | 117.3° | 118.8° |
| C4 | C5 | C6 | 122.9° | 122.5° |
| C5 | C4 | H6 | 121.4° | 120.6° |
| C4 | C3 | C2 | 121.2° | 120.9° |
| C4 | C3 | H5 | 119.4° | 119.2° |
| C3 | C4 | H6 | 121.3° | 120.6° |
| O1 | C14 | O2 | 125.0° | 126.7° |
| O1 | C14 | H3 | 117.5° | 116.6° |
| C5 | C6 | C7 | 118.9° | 118.8° |
| C5 | C6 | H10 | 120.6° | 120.7° |
| C3 | C2 | C7 | 118.7° | 118.2° |
| C3 | C2 | N1 | 120.0° | 117.8° |
| C2 | C3 | H5 | 119.4° | 119.9° |
| C6 | C7 | C2 | 120.9° | 120.9° |
| C6 | C7 | H7 | 119.6° | 119.2° |
| C7 | C6 | H10 | 120.5° | 120.5° |
| O4 | RU2 | O2 | 178.1° | 176.9° |
| O4 | RU2 | N2 | 91.3° | 91.1° |
| C7 | C2 | N1 | 121.2° | 124.0° |
| C2 | C7 | H7 | 119.5° | 119.9° |
| C2 | N1 | C1 | 121.9° | 129.5° |
| C14 | O2 | RU2 | 116.5° | 109.3° |
| O2 | C14 | H3 | 117.5° | 116.7° |
| N1 | C1 | N2 | 120.0° | 123.0° |
| N1 | C1 | H8 | 120.0° | 118.5° |
| O2 | RU2 | N2 | 89.3° | 90.5° |
| RU2 | N2 | C1 | 120.5° | 117.6° |
| RU2 | N2 | C8 | 117.1° | 112.9° |
| C1 | N2 | C8 | 120.0° | 129.5° |
| N2 | C1 | H8 | 120.0° | 118.5° |
| N2 | C8 | C9 | 116.3° | 117.9° |
| N2 | C8 | C13 | 124.2° | 123.9° |
| C9 | C8 | C13 | 119.5° | 118.2° |
| C8 | C9 | C10 | 120.0° | 120.9° |
| C8 | C9 | H14 | 120.0° | 119.9° |
| C8 | C13 | C12 | 119.6° | 120.9° |
| C8 | C13 | H2 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.1° | 118.7° |
| C9 | C10 | H13 | 120.4° | 120.6° |
| C10 | C9 | H14 | 120.0° | 119.2° |
| C13 | C12 | C11 | 119.9° | 118.7° |
| C13 | C12 | H1 | 120.0° | 120.5° |
| C12 | C13 | H2 | 120.2° | 119.1° |
| C10 | C11 | C12 | 121.9° | 122.6° |
| C10 | C11 | F2 | 118.5° | 118.7° |
| C11 | C10 | H13 | 120.5° | 120.7° |
| C12 | C11 | F2 | 119.6° | 118.7° |
| C11 | C12 | H1 | 120.0° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | RU1 | O1 | N1 | 74.8° | 119.2° |
| O3 | RU1 | O1 | RU2 | 17.1° | 28.2° |
| O3 | RU1 | N1 | RU2 | 87.1° | 89.1° |
| RU1 | O3 | C16 | O4 | 1.0° | 47.7° |
| O3 | RU1 | O1 | C14 | 17.7° | 3.6° |
| O3 | RU1 | RU2 | O4 | 1.4° | 4.4° |
| O3 | RU1 | N1 | C2 | 100.8° | 88.9° |
| O3 | RU1 | N1 | C1 | 94.5° | 93.8° |
| O3 | RU1 | RU2 | O2 | 179.1° | 174.2° |
| O3 | RU1 | RU2 | N2 | 89.8° | 95.4° |
| RU1 | O3 | C16 | H11 | 179.0° | 132.3° |
| C16 | O3 | RU1 | O1 | 18.9° | 12.7° |
| C16 | O3 | RU1 | N1 | 93.6° | 106.6° |
| C16 | O3 | RU1 | RU2 | 1.8° | 15.5° |
| O3 | C16 | O4 | H11 | 180.0° | 180.0° |
| O3 | C16 | O4 | RU2 | 0.7° | 52.7° |
| O1 | RU1 | N1 | RU2 | 88.6° | 87.8° |
| O1 | RU1 | RU2 | O4 | 179.9° | 177.3° |
| O1 | RU1 | N1 | C2 | 83.5° | 94.3° |
| RU1 | O1 | C14 | O2 | 0.5° | 52.5° |
| O1 | RU1 | N1 | C1 | 81.2° | 83.1° |
| O1 | RU1 | RU2 | O2 | 0.4° | 4.1° |
| O1 | RU1 | RU2 | N2 | 88.9° | 86.3° |
| RU1 | O1 | C14 | H3 | 179.5° | 127.4° |
| N1 | RU1 | O1 | C14 | 92.5° | 115.6° |
| RU1 | N1 | C2 | C3 | 100.2° | 3.4° |
| N1 | RU1 | RU2 | O4 | 92.0° | 86.3° |
| RU1 | N1 | C2 | C7 | 76.7° | 176.4° |
| RU1 | N1 | C2 | C1 | 163.9° | 177.0° |
| N1 | RU1 | RU2 | O2 | 88.5° | 95.1° |
| N1 | RU1 | RU2 | N2 | 0.8° | 4.7° |
| RU1 | N1 | C1 | N2 | 16.1° | 3.3° |
| RU1 | N1 | C1 | H8 | 163.9° | 177.4° |
| RU1 | RU2 | O4 | C16 | 1.6° | 24.8° |
| RU2 | RU1 | O1 | C14 | 0.6° | 24.6° |
| RU1 | RU2 | O4 | O2 | 164.8° | 28.8° |
| RU1 | RU2 | O4 | N2 | 88.6° | 90.7° |
| RU2 | RU1 | N1 | C2 | 172.1° | 177.9° |
| RU1 | RU2 | O2 | C14 | 0.3° | 15.7° |
| RU2 | RU1 | N1 | C1 | 7.4° | 4.7° |
| RU1 | RU2 | O2 | N2 | 88.6° | 90.7° |
| RU1 | RU2 | N2 | C1 | 9.3° | 4.1° |
| RU1 | RU2 | N2 | C8 | 171.9° | 175.0° |
| C16 | O4 | RU2 | O2 | 166.4° | 4.0° |
| C16 | O4 | RU2 | N2 | 87.0° | 115.5° |
| F1 | C5 | C4 | C6 | 179.9° | 179.9° |
| F1 | C5 | C4 | C3 | 179.6° | 180.0° |
| F1 | C5 | C6 | C7 | 179.8° | 180.0° |
| F1 | C5 | C4 | H6 | 0.5° | 0.1° |
| F1 | C5 | C6 | H10 | 0.2° | 0.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.9° | 0.1° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C3 | H5 | 178.2° | 180.0° |
| C4 | C5 | C6 | H10 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 2.5° | 0.2° |
| C4 | C3 | C2 | N1 | 179.4° | 180.0° |
| O1 | C14 | O2 | H3 | 180.0° | 179.9° |
| O1 | C14 | O2 | RU2 | 0.0° | 47.7° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.5° | 0.1° |
| C6 | C5 | C4 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C3 | C2 | C7 | C6 | 1.8° | 0.1° |
| C3 | C2 | C7 | N1 | 176.8° | 179.8° |
| C3 | C2 | N1 | C1 | 95.9° | 179.7° |
| C2 | C3 | C4 | H6 | 178.1° | 179.9° |
| C3 | C2 | C7 | H7 | 178.2° | 179.9° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | N1 | 178.7° | 179.9° |
| O4 | RU2 | O2 | C14 | 165.1° | 13.1° |
| O4 | RU2 | O2 | N2 | 106.6° | 119.5° |
| O4 | RU2 | N2 | C1 | 100.5° | 84.0° |
| O4 | RU2 | N2 | C8 | 97.0° | 97.0° |
| RU2 | O4 | C16 | H11 | 179.4° | 127.3° |
| C7 | C2 | N1 | C1 | 87.3° | 0.5° |
| C7 | C2 | C3 | H5 | 177.5° | 180.0° |
| C2 | C7 | C6 | H10 | 179.5° | 180.0° |
| C2 | N1 | C1 | N2 | 179.6° | 179.9° |
| N1 | C2 | C3 | H5 | 0.6° | 0.2° |
| N1 | C2 | C7 | H7 | 1.3° | 0.1° |
| C2 | N1 | C1 | H8 | 0.4° | 0.5° |
| C14 | O2 | RU2 | N2 | 88.3° | 106.4° |
| N1 | C1 | N2 | RU2 | 17.6° | 1.9° |
| N1 | C1 | N2 | H8 | 180.0° | 179.4° |
| N1 | C1 | N2 | C8 | 179.6° | 177.0° |
| O2 | RU2 | N2 | C1 | 81.3° | 93.4° |
| O2 | RU2 | N2 | C8 | 81.2° | 85.7° |
| RU2 | O2 | C14 | H3 | 180.0° | 132.3° |
| RU2 | N2 | C1 | C8 | 162.0° | 178.9° |
| RU2 | N2 | C8 | C9 | 26.8° | 5.2° |
| RU2 | N2 | C8 | C13 | 152.3° | 173.8° |
| RU2 | N2 | C1 | H8 | 162.5° | 177.5° |
| C1 | N2 | C8 | C9 | 170.6° | 175.9° |
| C1 | N2 | C8 | C13 | 10.3° | 5.1° |
| N2 | C8 | C9 | C13 | 179.1° | 179.0° |
| N2 | C8 | C9 | C10 | 179.2° | 179.8° |
| N2 | C8 | C13 | C12 | 179.9° | 179.7° |
| N2 | C8 | C13 | H2 | 0.1° | 0.7° |
| C8 | N2 | C1 | H8 | 0.4° | 3.6° |
| N2 | C8 | C9 | H14 | 0.8° | 1.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.2° |
| C9 | C8 | C13 | C12 | 0.8° | 0.7° |
| C8 | C9 | C10 | C11 | 0.8° | 0.5° |
| C9 | C8 | C13 | H2 | 179.1° | 179.6° |
| C8 | C9 | C10 | H13 | 179.2° | 179.6° |
| C13 | C8 | C9 | C10 | 0.1° | 0.8° |
| C8 | C13 | C12 | H2 | 180.0° | 179.7° |
| C8 | C13 | C12 | C11 | 0.7° | 0.4° |
| C8 | C13 | C12 | H1 | 179.3° | 179.8° |
| C13 | C8 | C9 | H14 | 179.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.0° | 0.2° |
| C9 | C10 | C11 | F2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H1 | 180.0° | 179.9° |
| C13 | C12 | C11 | F2 | 179.2° | 180.0° |
| C10 | C11 | C12 | F2 | 179.0° | 179.9° |
| C10 | C11 | C12 | H1 | 179.8° | 180.0° |
| C11 | C10 | C9 | H14 | 179.2° | 179.8° |
| C11 | C12 | C13 | H2 | 179.3° | 180.0° |
| C12 | C11 | C10 | H13 | 179.0° | 180.0° |
| F2 | C11 | C12 | H1 | 0.8° | 0.1° |
| F2 | C11 | C10 | H13 | 0.0° | 0.0° |
| H1 | C12 | C13 | H2 | 0.7° | 0.1° |
| H5 | C3 | C4 | H6 | 1.9° | 0.1° |
| H7 | C7 | C6 | H10 | 0.5° | 0.1° |
| H13 | C10 | C9 | H14 | 0.8° | 0.4° |
