RB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.45Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.46Å | 1.47Å | |
| C9 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C8 | sing | 1.39Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| S1 | C7 | sing | 1.75Å | 1.70Å | Aromatic |
| S1 | C8 | sing | 1.70Å | 1.70Å | Aromatic |
| C2 | O2 | sing | 1.35Å | 1.37Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| O2 | C3 | sing | 1.45Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C21 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C9 | doub | 1.21Å | 1.23Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C7 | C5 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C14 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C21 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.37Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C5 | 110.2° | 112.8° |
| C8 | C1 | C2 | 124.6° | 123.6° |
| C1 | C8 | N1 | 126.5° | 124.5° |
| C1 | C8 | S1 | 112.9° | 111.0° |
| C5 | C1 | C2 | 125.2° | 123.6° |
| C1 | C5 | C7 | 112.4° | 112.8° |
| C1 | C5 | C6 | 129.2° | 123.7° |
| C1 | C2 | O1 | 123.6° | 120.0° |
| C1 | C2 | O2 | 112.9° | 120.0° |
| C9 | N1 | C8 | 129.2° | 120.1° |
| C9 | N1 | HN1 | 115.4° | 120.0° |
| N1 | C9 | O3 | 128.4° | 120.0° |
| N1 | C9 | C10 | 110.8° | 120.0° |
| C8 | N1 | HN1 | 115.4° | 120.0° |
| N1 | C8 | S1 | 120.5° | 124.5° |
| O1 | C2 | O2 | 123.5° | 120.0° |
| C7 | S1 | C8 | 92.4° | 92.7° |
| S1 | C7 | C5 | 112.0° | 110.7° |
| S1 | C7 | H7 | 124.0° | 124.7° |
| C2 | O2 | C3 | 116.7° | 117.0° |
| C10 | N2 | C11 | 112.7° | 111.0° |
| C10 | N2 | HN2 | 108.4° | 111.0° |
| N2 | C10 | C9 | 109.6° | 109.5° |
| N2 | C10 | H10 | 109.4° | 109.5° |
| N2 | C10 | H10A | 109.4° | 109.5° |
| C11 | N2 | HN2 | 108.4° | 111.0° |
| N2 | C11 | C12 | 114.7° | 109.5° |
| N2 | C11 | H11 | 107.8° | 109.4° |
| N2 | C11 | H11A | 107.8° | 109.5° |
| O2 | C3 | C4 | 109.9° | 109.5° |
| O2 | C3 | H3 | 109.3° | 109.5° |
| O2 | C3 | H3A | 109.4° | 109.5° |
| C4 | C3 | H3 | 109.4° | 109.4° |
| C4 | C3 | H3A | 109.3° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.6° | 109.4° |
| C21 | N3 | C20 | 110.3° | 109.9° |
| N3 | C21 | C13 | 108.3° | 109.9° |
| N3 | C21 | H21 | 125.8° | 125.0° |
| C21 | N3 | HN3 | 124.9° | 125.1° |
| N3 | C20 | C19 | 107.1° | 107.1° |
| N3 | C20 | C25 | 130.1° | 133.5° |
| C20 | N3 | HN3 | 124.9° | 125.1° |
| O3 | C9 | C10 | 120.7° | 120.0° |
| H4 | C4 | H4A | 109.4° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.4° |
| C7 | C5 | C6 | 118.4° | 123.6° |
| C5 | C7 | H7 | 124.0° | 124.7° |
| C5 | C6 | C14 | 120.1° | 120.1° |
| C5 | C6 | C18 | 120.3° | 120.1° |
| C14 | C6 | C18 | 119.6° | 119.8° |
| C6 | C14 | C15 | 120.1° | 119.9° |
| C6 | C14 | H14 | 119.9° | 120.1° |
| C6 | C18 | C17 | 120.1° | 119.8° |
| C6 | C18 | H18 | 120.0° | 120.1° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C12 | C11 | H11A | 107.8° | 109.4° |
| C11 | C12 | C13 | 112.0° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.5° |
| C11 | C12 | H12A | 108.6° | 109.5° |
| H11 | C11 | H11A | 111.2° | 109.5° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C13 | C12 | H12A | 108.6° | 109.4° |
| C12 | C13 | C21 | 126.4° | 126.5° |
| C12 | C13 | C19 | 126.7° | 126.5° |
| H12 | C12 | H12A | 110.3° | 109.5° |
| C21 | C13 | C19 | 106.9° | 107.0° |
| C13 | C21 | H21 | 125.8° | 125.1° |
| C13 | C19 | C20 | 107.5° | 106.1° |
| C13 | C19 | C22 | 134.0° | 134.1° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.3° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | H18 | 119.9° | 120.1° |
| C20 | C19 | C22 | 118.5° | 119.9° |
| C19 | C20 | C25 | 122.8° | 119.4° |
| C19 | C22 | C23 | 119.5° | 119.8° |
| C19 | C22 | H22 | 120.3° | 120.1° |
| C20 | C25 | C24 | 117.6° | 119.8° |
| C20 | C25 | H25 | 121.2° | 120.1° |
| C23 | C22 | H22 | 120.3° | 120.2° |
| C22 | C23 | C24 | 120.7° | 120.6° |
| C22 | C23 | H23 | 119.7° | 119.7° |
| C24 | C23 | H23 | 119.7° | 119.7° |
| C23 | C24 | C25 | 121.0° | 120.6° |
| C23 | C24 | H24 | 119.5° | 119.7° |
| C25 | C24 | H24 | 119.5° | 119.7° |
| C24 | C25 | H25 | 121.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C5 | C2 | 179.6° | 179.8° |
| C1 | C8 | N1 | C9 | 179.3° | 179.7° |
| C1 | C8 | N1 | S1 | 179.9° | 179.7° |
| C1 | C8 | N1 | HN1 | 0.7° | 0.2° |
| C8 | C1 | C2 | O1 | 179.2° | 90.3° |
| C1 | C8 | S1 | C7 | 0.5° | 0.3° |
| C8 | C1 | C2 | O2 | 0.8° | 89.8° |
| C8 | C1 | C5 | C7 | 0.5° | 0.2° |
| C8 | C1 | C5 | C6 | 179.2° | 179.8° |
| C5 | C1 | C8 | N1 | 179.5° | 179.9° |
| C5 | C1 | C2 | O1 | 1.2° | 90.0° |
| C1 | C5 | C7 | S1 | 0.1° | 0.0° |
| C5 | C1 | C8 | S1 | 0.6° | 0.3° |
| C5 | C1 | C2 | O2 | 178.8° | 90.0° |
| C1 | C5 | C7 | C6 | 179.7° | 180.0° |
| C1 | C5 | C6 | C14 | 73.5° | 49.7° |
| C1 | C5 | C6 | C18 | 107.3° | 130.0° |
| C1 | C5 | C7 | H7 | 179.9° | 179.9° |
| C2 | C1 | C8 | N1 | 0.8° | 0.2° |
| C1 | C2 | O1 | O2 | 179.9° | 180.0° |
| C2 | C1 | C8 | S1 | 179.0° | 179.9° |
| C1 | C2 | O2 | C3 | 179.9° | 180.0° |
| C2 | C1 | C5 | C7 | 179.2° | 180.0° |
| C2 | C1 | C5 | C6 | 1.2° | 0.0° |
| C9 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C9 | N1 | C8 | S1 | 0.6° | 0.0° |
| N1 | C9 | C10 | N2 | 27.5° | 180.0° |
| N1 | C9 | O3 | C10 | 176.7° | 180.0° |
| N1 | C9 | C10 | H10 | 147.5° | 60.0° |
| N1 | C9 | C10 | H10A | 92.5° | 60.0° |
| N1 | C8 | S1 | C7 | 179.6° | 180.0° |
| C8 | N1 | C9 | O3 | 0.7° | 0.1° |
| C8 | N1 | C9 | C10 | 176.3° | 180.0° |
| HN1 | N1 | C8 | S1 | 179.4° | 179.9° |
| HN1 | N1 | C9 | O3 | 179.3° | 180.0° |
| HN1 | N1 | C9 | C10 | 3.7° | 0.1° |
| O1 | C2 | O2 | C3 | 0.0° | 0.0° |
| S1 | C7 | C5 | H7 | 180.0° | 179.9° |
| S1 | C7 | C5 | C6 | 179.6° | 180.0° |
| C8 | S1 | C7 | C5 | 0.2° | 0.1° |
| C8 | S1 | C7 | H7 | 179.8° | 180.0° |
| C2 | O2 | C3 | C4 | 88.2° | 180.0° |
| C2 | O2 | C3 | H3 | 31.9° | 60.0° |
| C2 | O2 | C3 | H3A | 151.8° | 60.0° |
| C10 | N2 | C11 | HN2 | 120.0° | 123.9° |
| N2 | C10 | C9 | O3 | 155.3° | 0.0° |
| N2 | C10 | C9 | H10 | 120.0° | 120.0° |
| N2 | C10 | C9 | H10A | 120.0° | 119.9° |
| N2 | C10 | H10 | H10A | 119.9° | 120.0° |
| C10 | N2 | C11 | C12 | 65.5° | 180.0° |
| C10 | N2 | C11 | H11 | 174.5° | 60.0° |
| C10 | N2 | C11 | H11A | 54.5° | 60.0° |
| C11 | N2 | C10 | C9 | 161.3° | 180.0° |
| C11 | N2 | C10 | H10 | 78.6° | 60.0° |
| C11 | N2 | C10 | H10A | 41.3° | 60.1° |
| N2 | C11 | C12 | H11 | 120.0° | 120.0° |
| N2 | C11 | C12 | H11A | 120.0° | 120.0° |
| N2 | C11 | H11 | H11A | 117.9° | 120.0° |
| N2 | C11 | C12 | C13 | 176.5° | 180.0° |
| N2 | C11 | C12 | H12 | 63.5° | 60.0° |
| N2 | C11 | C12 | H12A | 56.5° | 60.0° |
| HN2 | N2 | C10 | C9 | 78.7° | 56.1° |
| HN2 | N2 | C10 | H10 | 41.3° | 63.9° |
| HN2 | N2 | C10 | H10A | 161.3° | 176.0° |
| HN2 | N2 | C11 | C12 | 54.5° | 56.1° |
| HN2 | N2 | C11 | H11 | 65.5° | 176.1° |
| HN2 | N2 | C11 | H11A | 174.5° | 63.9° |
| O2 | C3 | C4 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | H3A | 120.0° | 120.0° |
| O2 | C3 | H3 | H3A | 119.8° | 120.1° |
| O2 | C3 | C4 | H4 | 180.0° | 60.0° |
| O2 | C3 | C4 | H4A | 60.0° | 60.0° |
| O2 | C3 | C4 | H4B | 60.0° | 180.0° |
| C4 | C3 | H3 | H3A | 119.8° | 119.9° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.1° |
| C3 | C4 | H4A | H4B | 120.0° | 120.1° |
| H3 | C3 | C4 | H4 | 60.0° | 180.0° |
| H3 | C3 | C4 | H4A | 180.0° | 60.0° |
| H3 | C3 | C4 | H4B | 60.0° | 60.0° |
| H3A | C3 | C4 | H4 | 59.9° | 60.0° |
| H3A | C3 | C4 | H4A | 60.0° | 180.0° |
| H3A | C3 | C4 | H4B | 180.0° | 60.0° |
| C21 | N3 | C20 | HN3 | 180.0° | 179.7° |
| N3 | C21 | C13 | C12 | 179.9° | 179.8° |
| N3 | C21 | C13 | H21 | 180.0° | 180.0° |
| N3 | C21 | C13 | C19 | 0.1° | 0.2° |
| C21 | N3 | C20 | C19 | 0.1° | 0.3° |
| C21 | N3 | C20 | C25 | 180.0° | 179.7° |
| C20 | N3 | C21 | C13 | 0.1° | 0.0° |
| N3 | C20 | C19 | C13 | 0.1° | 0.4° |
| N3 | C20 | C19 | C25 | 179.9° | 180.0° |
| N3 | C20 | C19 | C22 | 179.9° | 179.6° |
| C20 | N3 | C21 | H21 | 179.9° | 180.0° |
| N3 | C20 | C25 | C24 | 179.9° | 180.0° |
| N3 | C20 | C25 | H25 | 0.1° | 0.0° |
| O3 | C9 | C10 | H10 | 35.2° | 120.0° |
| O3 | C9 | C10 | H10A | 84.7° | 120.0° |
| H4 | C4 | H4A | H4B | 120.0° | 119.9° |
| C7 | C5 | C6 | C14 | 106.1° | 130.3° |
| C7 | C5 | C6 | C18 | 73.1° | 50.1° |
| C5 | C6 | C14 | C18 | 179.2° | 179.6° |
| C6 | C5 | C7 | H7 | 0.4° | 0.1° |
| C5 | C6 | C14 | C15 | 179.3° | 179.9° |
| C5 | C6 | C14 | H14 | 0.7° | 0.2° |
| C5 | C6 | C18 | C17 | 179.3° | 179.8° |
| C5 | C6 | C18 | H18 | 0.7° | 0.1° |
| C6 | C14 | C15 | H14 | 180.0° | 179.9° |
| C6 | C14 | C15 | C16 | 0.0° | 0.0° |
| C6 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C6 | C18 | C17 | 0.1° | 0.6° |
| C14 | C6 | C18 | H18 | 179.9° | 179.7° |
| C18 | C6 | C14 | C15 | 0.0° | 0.3° |
| C18 | C6 | C14 | H14 | 180.0° | 179.8° |
| C6 | C18 | C17 | C16 | 0.1° | 0.5° |
| C6 | C18 | C17 | H18 | 180.0° | 179.7° |
| C6 | C18 | C17 | H17 | 179.9° | 179.7° |
| C9 | C10 | H10 | H10A | 119.9° | 120.0° |
| C12 | C11 | H11 | H11A | 117.9° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.0° | 120.0° |
| C11 | C12 | C13 | C21 | 104.2° | 95.5° |
| C11 | C12 | C13 | C19 | 75.7° | 85.0° |
| H11 | C11 | C12 | C13 | 56.5° | 60.0° |
| H11 | C11 | C12 | H12 | 176.5° | 180.0° |
| H11 | C11 | C12 | H12A | 63.5° | 60.0° |
| H11A | C11 | C12 | C13 | 63.5° | 60.0° |
| H11A | C11 | C12 | H12 | 56.5° | 60.0° |
| H11A | C11 | C12 | H12A | 176.5° | 180.0° |
| C13 | C12 | H12 | H12A | 119.0° | 120.0° |
| C12 | C13 | C21 | C19 | 179.9° | 179.6° |
| C12 | C13 | C19 | C20 | 179.9° | 180.0° |
| C12 | C13 | C19 | C22 | 0.1° | 0.1° |
| C12 | C13 | C21 | H21 | 0.1° | 0.2° |
| H12 | C12 | C13 | C21 | 135.8° | 144.5° |
| H12 | C12 | C13 | C19 | 44.3° | 35.0° |
| H12A | C12 | C13 | C21 | 15.8° | 24.5° |
| H12A | C12 | C13 | C19 | 164.3° | 155.0° |
| C21 | C13 | C19 | C20 | 0.0° | 0.4° |
| C21 | C13 | C19 | C22 | 179.8° | 179.6° |
| C13 | C21 | N3 | HN3 | 179.9° | 179.7° |
| C13 | C19 | C20 | C22 | 179.8° | 180.0° |
| C13 | C19 | C20 | C25 | 180.0° | 179.6° |
| C19 | C13 | C21 | H21 | 180.0° | 179.8° |
| C13 | C19 | C22 | C23 | 179.8° | 180.0° |
| C13 | C19 | C22 | H22 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 180.0° | 179.9° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.9° | 179.8° |
| H16 | C16 | C17 | C18 | 179.9° | 179.8° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C20 | C19 | C22 | C23 | 0.0° | 0.0° |
| C20 | C19 | C22 | H22 | 180.0° | 180.0° |
| C19 | C20 | C25 | C24 | 0.2° | 0.0° |
| C19 | C20 | C25 | H25 | 179.9° | 180.0° |
| C19 | C20 | N3 | HN3 | 179.9° | 179.9° |
| C22 | C19 | C20 | C25 | 0.2° | 0.4° |
| C19 | C22 | C23 | H22 | 180.0° | 180.0° |
| C19 | C22 | C23 | C24 | 0.1° | 0.8° |
| C19 | C22 | C23 | H23 | 179.9° | 180.0° |
| C20 | C25 | C24 | C23 | 0.0° | 0.7° |
| C20 | C25 | C24 | H25 | 180.0° | 180.0° |
| C20 | C25 | C24 | H24 | 180.0° | 179.6° |
| C25 | C20 | N3 | HN3 | 0.0° | 0.1° |
| H21 | C21 | N3 | HN3 | 0.1° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.3° |
| C22 | C23 | C24 | C25 | 0.1° | 1.1° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 179.3° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 178.8° |
| C23 | C24 | C25 | H25 | 180.0° | 179.2° |
| H23 | C23 | C24 | C25 | 179.9° | 179.6° |
| H23 | C23 | C24 | H24 | 0.1° | 0.7° |
| H24 | C24 | C25 | H25 | 0.0° | 0.4° |
