RO3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.34Å | 1.34Å | |
| C1 | N5 | sing | 1.35Å | 1.33Å | |
| N1 | C4 | doub | 1.33Å | 1.34Å | |
| C4 | S16 | sing | 1.72Å | 1.59Å | |
| C4 | N17 | sing | 1.35Å | 1.33Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | doub | 1.33Å | 1.35Å | |
| C15 | N17 | sing | 1.36Å | 1.32Å | |
| C14 | BR2 | sing | 1.89Å | 1.94Å | |
| C14 | S16 | sing | 1.77Å | 1.58Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | S2 | doub | 1.42Å | 1.43Å | |
| N5 | S2 | sing | 1.66Å | 1.53Å | |
| S2 | C11 | sing | 1.76Å | 1.59Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | HA | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C10 | 120.5° | 120.0° |
| C5 | C6 | C11 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C5 | C10 | C9 | 119.3° | 120.0° |
| C5 | C10 | C8 | 120.2° | 120.0° |
| C10 | C5 | H5 | 119.7° | 120.0° |
| C6 | C11 | C12 | 120.6° | 120.0° |
| C6 | C11 | S2 | 119.1° | 120.0° |
| C11 | C6 | H6 | 120.3° | 120.0° |
| C9 | C10 | C8 | 120.5° | 120.0° |
| C10 | C9 | H91C | 109.5° | 109.4° |
| C10 | C9 | H92C | 109.5° | 109.4° |
| C10 | C9 | H93C | 109.5° | 109.4° |
| C10 | C8 | C12 | 119.6° | 120.0° |
| C10 | C8 | H8 | 120.2° | 120.0° |
| O1 | C1 | N1 | 121.4° | 120.0° |
| O1 | C1 | N5 | 121.6° | 120.0° |
| N1 | C1 | N5 | 117.0° | 120.0° |
| C1 | N1 | C4 | 122.6° | 120.0° |
| C1 | N5 | S2 | 125.6° | 120.0° |
| C1 | N5 | HA | 117.2° | 120.0° |
| N1 | C4 | S16 | 125.0° | 127.1° |
| N1 | C4 | N17 | 123.3° | 127.1° |
| S16 | C4 | N17 | 111.3° | 105.8° |
| C4 | S16 | C14 | 92.8° | 94.9° |
| C4 | N17 | C15 | 113.6° | 117.0° |
| C4 | N17 | H17 | 123.2° | 121.5° |
| O3 | S2 | O2 | 105.4° | 123.2° |
| O3 | S2 | N5 | 105.8° | 106.4° |
| O3 | S2 | C11 | 112.5° | 106.4° |
| C14 | C15 | N17 | 109.3° | 116.8° |
| C15 | C14 | BR2 | 121.5° | 127.2° |
| C15 | C14 | S16 | 113.0° | 105.5° |
| C14 | C15 | H15 | 125.4° | 121.6° |
| C15 | N17 | H17 | 123.2° | 121.5° |
| N17 | C15 | H15 | 125.4° | 121.6° |
| BR2 | C14 | S16 | 125.4° | 127.2° |
| C11 | C12 | C8 | 119.8° | 120.0° |
| C12 | C11 | S2 | 120.3° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C12 | C8 | H8 | 120.2° | 119.9° |
| C8 | C12 | H12 | 120.1° | 120.0° |
| O2 | S2 | N5 | 111.4° | 106.4° |
| O2 | S2 | C11 | 111.8° | 106.4° |
| N5 | S2 | C11 | 109.8° | 107.2° |
| S2 | N5 | HA | 117.2° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C10 | H5 | 180.0° | 179.7° |
| C5 | C6 | C11 | H6 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 179.9° | 180.0° |
| C6 | C5 | C10 | C8 | 1.0° | 0.0° |
| C5 | C6 | C11 | C12 | 0.8° | 0.0° |
| C5 | C6 | C11 | S2 | 179.1° | 180.0° |
| C10 | C5 | C6 | C11 | 1.2° | 0.0° |
| C5 | C10 | C9 | C8 | 179.1° | 180.0° |
| C5 | C10 | C8 | C12 | 0.3° | 0.1° |
| C10 | C5 | C6 | H6 | 178.7° | 179.9° |
| C5 | C10 | C9 | H91C | 14.2° | 90.0° |
| C5 | C10 | C9 | H92C | 105.7° | 150.0° |
| C5 | C10 | C9 | H93C | 134.2° | 30.0° |
| C5 | C10 | C8 | H8 | 179.7° | 180.0° |
| C6 | C11 | S2 | O3 | 41.1° | 23.5° |
| C6 | C11 | C12 | S2 | 178.3° | 180.0° |
| C6 | C11 | C12 | C8 | 0.1° | 0.0° |
| C6 | C11 | S2 | O2 | 159.5° | 156.5° |
| C6 | C11 | S2 | N5 | 76.4° | 90.0° |
| C11 | C6 | C5 | H5 | 178.8° | 179.7° |
| C6 | C11 | C12 | H12 | 179.9° | 179.9° |
| C9 | C10 | C8 | C12 | 179.5° | 180.0° |
| C9 | C10 | C5 | H5 | 0.2° | 0.3° |
| C10 | C9 | H91C | H92C | 120.0° | 119.9° |
| C10 | C9 | H91C | H93C | 120.0° | 120.0° |
| C10 | C9 | H92C | H93C | 120.0° | 119.9° |
| C9 | C10 | C8 | H8 | 0.6° | 0.0° |
| C10 | C8 | C12 | C11 | 0.1° | 0.1° |
| C10 | C8 | C12 | H8 | 180.0° | 179.9° |
| C8 | C10 | C5 | H5 | 179.0° | 179.7° |
| C8 | C10 | C9 | H91C | 164.9° | 89.9° |
| C8 | C10 | C9 | H92C | 75.1° | 30.0° |
| C8 | C10 | C9 | H93C | 44.9° | 150.0° |
| C10 | C8 | C12 | H12 | 179.9° | 180.0° |
| O1 | C1 | N1 | N5 | 178.6° | 180.0° |
| O1 | C1 | N1 | C4 | 5.9° | 0.0° |
| O1 | C1 | N5 | S2 | 1.1° | 0.0° |
| O1 | C1 | N5 | HA | 178.9° | 179.9° |
| C1 | N1 | C4 | S16 | 27.0° | 0.0° |
| C1 | N1 | C4 | N17 | 146.2° | 179.7° |
| N1 | C1 | N5 | S2 | 179.7° | 180.0° |
| N1 | C1 | N5 | HA | 0.3° | 0.1° |
| N5 | C1 | N1 | C4 | 175.5° | 180.0° |
| C1 | N5 | S2 | O3 | 152.0° | 178.5° |
| C1 | N5 | S2 | O2 | 38.0° | 48.5° |
| C1 | N5 | S2 | HA | 180.0° | 179.9° |
| C1 | N5 | S2 | C11 | 86.4° | 65.0° |
| N1 | C4 | S16 | N17 | 173.9° | 179.8° |
| N1 | C4 | N17 | C15 | 176.5° | 180.0° |
| N1 | C4 | S16 | C14 | 176.0° | 180.0° |
| N1 | C4 | N17 | H17 | 3.5° | 0.0° |
| C4 | S16 | C14 | C15 | 1.3° | 0.2° |
| S16 | C4 | N17 | C15 | 2.5° | 0.3° |
| C4 | S16 | C14 | BR2 | 179.1° | 179.8° |
| S16 | C4 | N17 | H17 | 177.5° | 179.8° |
| C4 | N17 | C15 | C14 | 1.6° | 0.1° |
| C4 | N17 | C15 | H17 | 180.0° | 179.9° |
| N17 | C4 | S16 | C14 | 2.1° | 0.3° |
| C4 | N17 | C15 | H15 | 178.4° | 179.8° |
| O3 | S2 | C11 | C12 | 140.6° | 156.4° |
| O3 | S2 | O2 | N5 | 114.2° | 123.0° |
| O3 | S2 | O2 | C11 | 122.5° | 122.9° |
| O3 | S2 | N5 | C11 | 121.6° | 113.5° |
| O3 | S2 | N5 | HA | 28.0° | 1.5° |
| C14 | C15 | N17 | H15 | 180.0° | 179.9° |
| C15 | C14 | BR2 | S16 | 179.6° | 179.9° |
| C14 | C15 | N17 | H17 | 178.4° | 179.9° |
| N17 | C15 | C14 | BR2 | 179.7° | 180.0° |
| N17 | C15 | C14 | S16 | 0.0° | 0.1° |
| BR2 | C14 | C15 | H15 | 0.3° | 0.1° |
| S16 | C14 | C15 | H15 | 180.0° | 180.0° |
| C11 | C12 | C8 | H12 | 180.0° | 179.9° |
| C12 | C11 | S2 | O2 | 22.2° | 23.5° |
| C12 | C11 | S2 | N5 | 101.9° | 90.0° |
| C12 | C11 | C6 | H6 | 179.2° | 179.9° |
| C11 | C12 | C8 | H8 | 179.9° | 180.0° |
| C8 | C12 | C11 | S2 | 178.5° | 179.9° |
| O2 | S2 | N5 | C11 | 124.4° | 113.5° |
| O2 | S2 | N5 | HA | 142.0° | 131.4° |
| S2 | C11 | C6 | H6 | 0.8° | 0.1° |
| C11 | S2 | N5 | HA | 93.6° | 115.1° |
| S2 | C11 | C12 | H12 | 1.6° | 0.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.3° |
| H91C | C9 | H92C | H93C | 120.0° | 120.1° |
| H8 | C8 | C12 | H12 | 0.2° | 0.1° |
| H17 | N17 | C15 | H15 | 1.6° | 0.2° |
