RKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | S1 | sing | 1.81Å | 1.80Å | |
| S1 | C8 | sing | 1.76Å | 1.75Å | |
| C8 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| N4 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C3 | 119.9° | 120.4° |
| CL1 | C4 | C5 | 120.6° | 120.4° |
| C3 | C4 | C5 | 119.5° | 119.2° |
| C4 | C3 | N2 | 122.6° | 120.9° |
| C4 | C3 | H2 | 118.7° | 119.6° |
| C4 | C5 | C6 | 118.6° | 118.5° |
| C4 | C5 | H3 | 120.7° | 120.7° |
| C3 | N2 | C2 | 117.6° | 121.6° |
| N2 | C3 | H2 | 118.7° | 119.6° |
| C5 | C6 | C2 | 118.8° | 119.1° |
| C6 | C5 | H3 | 120.7° | 120.7° |
| C5 | C6 | H4 | 120.6° | 120.5° |
| N2 | C2 | C6 | 122.9° | 120.7° |
| N2 | C2 | N1 | 113.5° | 119.7° |
| C6 | C2 | N1 | 123.6° | 119.7° |
| C2 | C6 | H4 | 120.6° | 120.5° |
| C2 | N1 | C1 | 127.2° | 120.0° |
| C2 | N1 | H1 | 116.4° | 120.0° |
| N1 | C1 | O1 | 123.4° | 120.0° |
| N1 | C1 | C7 | 114.9° | 120.0° |
| C1 | N1 | H1 | 116.4° | 120.0° |
| O1 | C1 | C7 | 121.7° | 120.0° |
| C1 | C7 | S1 | 114.5° | 109.5° |
| C1 | C7 | H5 | 108.2° | 109.4° |
| C1 | C7 | H6 | 108.2° | 109.5° |
| C7 | S1 | C8 | 101.2° | 100.0° |
| S1 | C7 | H5 | 108.2° | 109.5° |
| S1 | C7 | H6 | 108.2° | 109.5° |
| S1 | C8 | N3 | 126.2° | 125.1° |
| S1 | C8 | N4 | 120.6° | 125.1° |
| N3 | C8 | N4 | 113.2° | 109.8° |
| C8 | N3 | C9 | 104.0° | 109.6° |
| C8 | N4 | C10 | 107.1° | 107.2° |
| C8 | N4 | H11 | 126.4° | 126.4° |
| N3 | C9 | C10 | 110.1° | 107.1° |
| N3 | C9 | C14 | 130.0° | 133.4° |
| N4 | C10 | C9 | 105.5° | 106.1° |
| N4 | C10 | C11 | 132.0° | 133.9° |
| C10 | N4 | H11 | 126.4° | 126.4° |
| C10 | C9 | C14 | 119.9° | 119.4° |
| C9 | C10 | C11 | 122.4° | 120.0° |
| C9 | C14 | C13 | 117.8° | 119.8° |
| C9 | C14 | H10 | 121.1° | 120.1° |
| C10 | C11 | C12 | 116.6° | 119.9° |
| C10 | C11 | H7 | 121.7° | 120.0° |
| C14 | C13 | C12 | 121.6° | 120.5° |
| C14 | C13 | H9 | 119.2° | 119.8° |
| C13 | C14 | H10 | 121.1° | 120.1° |
| C11 | C12 | C13 | 121.6° | 120.4° |
| C12 | C11 | H7 | 121.7° | 120.1° |
| C11 | C12 | H8 | 119.2° | 119.8° |
| C13 | C12 | H8 | 119.2° | 119.8° |
| C12 | C13 | H9 | 119.2° | 119.7° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C3 | C5 | 179.5° | 179.7° |
| CL1 | C4 | C3 | N2 | 179.9° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.8° | 180.0° |
| CL1 | C4 | C3 | H2 | 0.1° | 0.0° |
| CL1 | C4 | C5 | H3 | 0.2° | 0.3° |
| C4 | C3 | N2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | N2 | C2 | 0.3° | 0.0° |
| C3 | C4 | C5 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | N2 | 0.6° | 0.3° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H2 | 179.4° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C3 | N2 | C2 | C6 | 1.1° | 0.3° |
| C3 | N2 | C2 | N1 | 179.5° | 180.0° |
| C5 | C6 | C2 | N2 | 1.0° | 0.3° |
| C5 | C6 | C2 | H4 | 180.0° | 179.9° |
| C5 | C6 | C2 | N1 | 179.7° | 180.0° |
| N2 | C2 | C6 | N1 | 179.3° | 179.7° |
| N2 | C2 | N1 | C1 | 150.6° | 5.4° |
| C2 | N2 | C3 | H2 | 179.7° | 180.0° |
| N2 | C2 | C6 | H4 | 179.0° | 179.8° |
| N2 | C2 | N1 | H1 | 29.4° | 174.6° |
| C6 | C2 | N1 | C1 | 30.0° | 174.9° |
| C2 | C6 | C5 | H3 | 180.0° | 179.7° |
| C6 | C2 | N1 | H1 | 150.0° | 5.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | O1 | 0.2° | 5.2° |
| C2 | N1 | C1 | C7 | 179.1° | 174.7° |
| N1 | C2 | C6 | H4 | 0.3° | 0.1° |
| N1 | C1 | O1 | C7 | 179.2° | 179.8° |
| N1 | C1 | C7 | S1 | 153.4° | 179.7° |
| N1 | C1 | C7 | H5 | 85.9° | 59.8° |
| N1 | C1 | C7 | H6 | 32.7° | 60.2° |
| O1 | C1 | C7 | S1 | 25.8° | 0.1° |
| O1 | C1 | C7 | H5 | 94.9° | 120.1° |
| O1 | C1 | C7 | H6 | 146.6° | 119.9° |
| O1 | C1 | N1 | H1 | 179.8° | 174.9° |
| C1 | C7 | S1 | H5 | 120.7° | 119.9° |
| C1 | C7 | S1 | H6 | 120.7° | 120.0° |
| C1 | C7 | S1 | C8 | 92.7° | 179.9° |
| C1 | C7 | H5 | H6 | 117.7° | 120.0° |
| C7 | C1 | N1 | H1 | 0.9° | 5.3° |
| C7 | S1 | C8 | N3 | 47.6° | 0.0° |
| C7 | S1 | C8 | N4 | 133.6° | 179.7° |
| S1 | C7 | H5 | H6 | 117.7° | 120.1° |
| S1 | C8 | N3 | N4 | 178.9° | 179.7° |
| S1 | C8 | N3 | C9 | 179.5° | 180.0° |
| S1 | C8 | N4 | C10 | 179.5° | 179.9° |
| C8 | S1 | C7 | H5 | 28.0° | 60.0° |
| C8 | S1 | C7 | H6 | 146.5° | 60.0° |
| S1 | C8 | N4 | H11 | 0.5° | 0.4° |
| N3 | C8 | N4 | C10 | 0.5° | 0.4° |
| C8 | N3 | C9 | C10 | 0.3° | 0.0° |
| C8 | N3 | C9 | C14 | 179.9° | 179.9° |
| N3 | C8 | N4 | H11 | 179.5° | 179.9° |
| N4 | C8 | N3 | C9 | 0.5° | 0.3° |
| C8 | N4 | C10 | H11 | 180.0° | 179.5° |
| C8 | N4 | C10 | C9 | 0.3° | 0.4° |
| C8 | N4 | C10 | C11 | 179.5° | 179.9° |
| N3 | C9 | C10 | N4 | 0.0° | 0.2° |
| N3 | C9 | C10 | C14 | 179.6° | 179.9° |
| N3 | C9 | C10 | C11 | 179.9° | 180.0° |
| N3 | C9 | C14 | C13 | 179.9° | 180.0° |
| N3 | C9 | C14 | H10 | 0.1° | 0.1° |
| N4 | C10 | C9 | C11 | 179.8° | 179.7° |
| N4 | C10 | C9 | C14 | 179.6° | 179.7° |
| N4 | C10 | C11 | C12 | 179.9° | 179.6° |
| N4 | C10 | C11 | H7 | 0.2° | 0.3° |
| C10 | C9 | C14 | C13 | 0.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H7 | 179.6° | 180.0° |
| C10 | C9 | C14 | H10 | 179.6° | 180.0° |
| C9 | C10 | N4 | H11 | 179.7° | 179.9° |
| C14 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C14 | C13 | H10 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | N4 | H11 | 0.4° | 0.4° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | H9 | 179.9° | 180.0° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | H10 | 179.9° | 180.0° |
| H7 | C11 | C12 | H8 | 0.1° | 0.1° |
| H8 | C12 | C13 | H9 | 0.1° | 0.1° |
| H9 | C13 | C14 | H10 | 0.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.1° | 0.2° |
