RR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O89 | S85 | sing | 1.52Å | 1.42Å | |
| O89 | H89 | sing | 0.97Å | 0.95Å | |
| O90 | S85 | doub | 1.42Å | 1.43Å | |
| O92 | S85 | doub | 1.42Å | 1.42Å | |
| S85 | C10 | sing | 1.76Å | 1.88Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C4 | N1 | sing | 1.37Å | 1.48Å | |
| C5 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | O28 | sing | 1.35Å | 1.36Å | |
| C3 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.49Å | |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | S35 | sing | 1.76Å | 1.85Å | |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.42Å | 1.43Å | Aromatic |
| C7 | C18 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N19 | sing | 1.39Å | 1.45Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | S36 | sing | 1.76Å | 1.78Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O37 | S36 | sing | 1.52Å | 1.42Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å | |
| O38 | S36 | doub | 1.42Å | 1.40Å | |
| O41 | S36 | doub | 1.42Å | 1.41Å | |
| O39 | S35 | sing | 1.52Å | 1.44Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å | |
| O40 | S35 | doub | 1.42Å | 1.41Å | |
| O42 | S35 | doub | 1.42Å | 1.43Å | |
| N1 | N2 | doub | 1.29Å | 1.21Å | |
| N19 | C20 | sing | 1.38Å | 1.40Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | N21 | doub | 1.33Å | 1.39Å | Aromatic |
| C20 | N25 | sing | 1.33Å | 1.43Å | Aromatic |
| N21 | C22 | sing | 1.33Å | 1.38Å | Aromatic |
| C22 | N23 | doub | 1.33Å | 1.44Å | Aromatic |
| C22 | NL2 | sing | 1.38Å | 1.38Å | |
| N23 | C24 | sing | 1.33Å | 1.46Å | Aromatic |
| C24 | N25 | doub | 1.33Å | 1.43Å | Aromatic |
| C24 | NL1 | sing | 1.38Å | 1.39Å | |
| NL1 | HL11 | sing | 0.97Å | 1.02Å | |
| NL1 | HL12 | sing | 0.97Å | 1.02Å | |
| NL2 | HL21 | sing | 0.97Å | 1.02Å | |
| NL2 | HL22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S85 | O89 | H89 | 109.6° | 106.8° |
| O89 | S85 | O90 | 109.6° | 105.8° |
| O89 | S85 | O92 | 109.4° | 105.8° |
| O89 | S85 | C10 | 110.0° | 107.4° |
| O90 | S85 | O92 | 109.7° | 125.3° |
| O90 | S85 | C10 | 108.5° | 105.8° |
| O92 | S85 | C10 | 109.6° | 105.8° |
| S85 | C10 | C11 | 120.2° | 120.1° |
| S85 | C10 | C4 | 119.6° | 120.1° |
| C11 | C10 | C4 | 120.2° | 119.8° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C10 | C4 | C14 | 119.6° | 119.6° |
| C10 | C4 | N1 | 119.7° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C13 | C14 | 120.1° | 120.2° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C14 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | C4 | 120.0° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C4 | C14 | H14 | 120.0° | 120.0° |
| C14 | C4 | N1 | 120.6° | 120.3° |
| C4 | N1 | N2 | 120.5° | 119.9° |
| C3 | C5 | C6 | 119.3° | 119.3° |
| C3 | C5 | O28 | 119.0° | 120.3° |
| C5 | C3 | C9 | 119.5° | 120.3° |
| C5 | C3 | N2 | 121.9° | 119.9° |
| C6 | C5 | O28 | 121.8° | 120.4° |
| C5 | C6 | C7 | 119.8° | 119.6° |
| C5 | C6 | C15 | 120.5° | 121.0° |
| C5 | O28 | H28 | 119.0° | 106.8° |
| C9 | C3 | N2 | 118.6° | 119.9° |
| C3 | C9 | C8 | 122.1° | 120.9° |
| C3 | C9 | S35 | 118.9° | 119.5° |
| C3 | N2 | N1 | 121.4° | 120.0° |
| C8 | C9 | S35 | 119.0° | 119.6° |
| C9 | C8 | C7 | 119.4° | 120.2° |
| C9 | C8 | HC8 | 119.8° | 119.9° |
| C9 | S35 | O39 | 110.0° | 107.4° |
| C9 | S35 | O40 | 108.4° | 105.8° |
| C9 | S35 | O42 | 106.4° | 105.8° |
| C7 | C8 | HC8 | 120.8° | 119.9° |
| C8 | C7 | C6 | 119.9° | 119.7° |
| C8 | C7 | C18 | 119.4° | 120.9° |
| C6 | C7 | C18 | 120.6° | 119.4° |
| C7 | C6 | C15 | 119.7° | 119.4° |
| C7 | C18 | C17 | 119.6° | 120.1° |
| C7 | C18 | H18 | 118.7° | 120.0° |
| C6 | C15 | C16 | 120.5° | 119.5° |
| C6 | C15 | N19 | 115.3° | 120.3° |
| C16 | C15 | N19 | 124.1° | 120.3° |
| C15 | C16 | C17 | 118.8° | 120.6° |
| C15 | C16 | H16 | 121.0° | 119.8° |
| C15 | N19 | C20 | 127.4° | 120.0° |
| C15 | N19 | H19 | 105.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.6° |
| C16 | C17 | C18 | 120.7° | 121.1° |
| C16 | C17 | S36 | 121.5° | 119.4° |
| C18 | C17 | S36 | 117.9° | 119.5° |
| C17 | C18 | H18 | 121.7° | 120.0° |
| C17 | S36 | O37 | 100.7° | 107.4° |
| C17 | S36 | O38 | 115.7° | 105.7° |
| C17 | S36 | O41 | 114.4° | 105.8° |
| S36 | O37 | H37 | 100.7° | 106.8° |
| O37 | S36 | O38 | 95.1° | 105.8° |
| O37 | S36 | O41 | 104.7° | 105.8° |
| O38 | S36 | O41 | 120.8° | 125.4° |
| S35 | O39 | H39 | 110.0° | 106.8° |
| O39 | S35 | O40 | 111.1° | 105.7° |
| O39 | S35 | O42 | 110.7° | 105.8° |
| O40 | S35 | O42 | 110.1° | 125.3° |
| C20 | N19 | H19 | 105.9° | 120.0° |
| N19 | C20 | N21 | 116.3° | 120.0° |
| N19 | C20 | N25 | 122.2° | 119.9° |
| N21 | C20 | N25 | 121.4° | 120.1° |
| C20 | N21 | C22 | 121.2° | 120.0° |
| C20 | N25 | C24 | 118.8° | 119.9° |
| N21 | C22 | N23 | 120.2° | 120.0° |
| N21 | C22 | NL2 | 118.8° | 120.0° |
| N23 | C22 | NL2 | 121.0° | 120.0° |
| C22 | N23 | C24 | 119.3° | 120.0° |
| C22 | NL2 | HL21 | 118.8° | 120.0° |
| C22 | NL2 | HL22 | 108.8° | 120.0° |
| N23 | C24 | N25 | 119.1° | 120.1° |
| N23 | C24 | NL1 | 121.2° | 120.0° |
| N25 | C24 | NL1 | 119.6° | 120.0° |
| C24 | NL1 | HL11 | 121.2° | 120.0° |
| C24 | NL1 | HL12 | 108.0° | 120.0° |
| HL11 | NL1 | HL12 | 107.9° | 120.0° |
| HL21 | NL2 | HL22 | 108.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O89 | S85 | O90 | O92 | 120.2° | 123.1° |
| O89 | S85 | O90 | C10 | 120.1° | 113.8° |
| O89 | S85 | O92 | C10 | 120.7° | 113.8° |
| O89 | S85 | C10 | C11 | 125.4° | 90.0° |
| O89 | S85 | C10 | C4 | 54.6° | 90.5° |
| H89 | O89 | S85 | O90 | 180.0° | 67.4° |
| H89 | O89 | S85 | O92 | 59.7° | 67.4° |
| H89 | O89 | S85 | C10 | 60.8° | 180.0° |
| O90 | S85 | O92 | C10 | 119.0° | 123.1° |
| O90 | S85 | C10 | C11 | 114.8° | 22.6° |
| O90 | S85 | C10 | C4 | 65.3° | 156.8° |
| O92 | S85 | C10 | C11 | 5.0° | 157.4° |
| O92 | S85 | C10 | C4 | 175.0° | 22.1° |
| S85 | C10 | C11 | C4 | 179.9° | 179.5° |
| S85 | C10 | C11 | C12 | 179.9° | 179.9° |
| S85 | C10 | C11 | H11 | 0.0° | 0.2° |
| S85 | C10 | C4 | C14 | 179.9° | 179.9° |
| S85 | C10 | C4 | N1 | 1.0° | 0.3° |
| C10 | C11 | C12 | H11 | 179.9° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C10 | C4 | C14 | 0.0° | 0.5° |
| C11 | C10 | C4 | N1 | 178.9° | 179.7° |
| C4 | C10 | C11 | C12 | 0.0° | 0.5° |
| C4 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C4 | C14 | C13 | 0.1° | 0.2° |
| C10 | C4 | C14 | N1 | 178.8° | 179.8° |
| C10 | C4 | C14 | H14 | 179.8° | 179.8° |
| C10 | C4 | N1 | N2 | 178.9° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C4 | 0.2° | 0.1° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C4 | H14 | 179.9° | 180.0° |
| C13 | C14 | C4 | N1 | 179.0° | 180.0° |
| H13 | C13 | C14 | C4 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C4 | N1 | N2 | 2.3° | 0.0° |
| H14 | C14 | C4 | N1 | 1.0° | 0.0° |
| C4 | N1 | N2 | C3 | 175.5° | 179.9° |
| C3 | C5 | C6 | O28 | 179.3° | 179.8° |
| C5 | C3 | C9 | N2 | 179.0° | 179.9° |
| C5 | C3 | C9 | C8 | 0.2° | 0.0° |
| C5 | C3 | C9 | S35 | 178.7° | 180.0° |
| C3 | C5 | C6 | C7 | 0.6° | 0.5° |
| C3 | C5 | C6 | C15 | 178.2° | 179.7° |
| C3 | C5 | O28 | H28 | 179.9° | 90.0° |
| C5 | C3 | N2 | N1 | 22.2° | 0.1° |
| C6 | C5 | C3 | C9 | 0.2° | 0.3° |
| C6 | C5 | C3 | N2 | 178.8° | 179.8° |
| C5 | C6 | C7 | C8 | 0.4° | 0.4° |
| C5 | C6 | C7 | C15 | 178.7° | 179.2° |
| C5 | C6 | C7 | C18 | 179.6° | 179.7° |
| C5 | C6 | C15 | C16 | 178.7° | 179.7° |
| C5 | C6 | C15 | N19 | 1.7° | 0.6° |
| C6 | C5 | O28 | H28 | 0.7° | 89.7° |
| O28 | C5 | C3 | C9 | 179.5° | 179.9° |
| O28 | C5 | C3 | N2 | 0.5° | 0.0° |
| O28 | C5 | C6 | C7 | 179.8° | 179.7° |
| O28 | C5 | C6 | C15 | 1.1° | 0.5° |
| C3 | C9 | C8 | S35 | 178.9° | 180.0° |
| C3 | C9 | C8 | C7 | 0.4° | 0.0° |
| C3 | C9 | C8 | HC8 | 179.6° | 180.0° |
| C3 | C9 | S35 | O39 | 54.2° | 90.0° |
| C3 | C9 | S35 | O40 | 175.8° | 22.6° |
| C3 | C9 | S35 | O42 | 65.8° | 157.4° |
| C9 | C3 | N2 | N1 | 156.9° | 180.0° |
| N2 | C3 | C9 | C8 | 179.3° | 179.9° |
| N2 | C3 | C9 | S35 | 0.4° | 0.1° |
| C9 | C8 | C7 | HC8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C9 | C8 | C7 | C18 | 179.2° | 180.0° |
| C8 | C9 | S35 | O39 | 126.9° | 90.0° |
| C8 | C9 | S35 | O40 | 5.2° | 157.4° |
| C8 | C9 | S35 | O42 | 113.1° | 22.6° |
| S35 | C9 | C8 | C7 | 178.5° | 180.0° |
| S35 | C9 | C8 | HC8 | 1.5° | 0.0° |
| C9 | S35 | O39 | O40 | 120.0° | 112.6° |
| C9 | S35 | O39 | O42 | 117.3° | 112.6° |
| C9 | S35 | O39 | H39 | 180.0° | 180.0° |
| C9 | S35 | O40 | O42 | 116.0° | 123.2° |
| C8 | C7 | C6 | C18 | 179.2° | 179.8° |
| C8 | C7 | C6 | C15 | 178.3° | 179.7° |
| C8 | C7 | C18 | C17 | 179.7° | 179.9° |
| C8 | C7 | C18 | H18 | 0.3° | 0.1° |
| HC8 | C8 | C7 | C6 | 180.0° | 179.8° |
| HC8 | C8 | C7 | C18 | 0.8° | 0.0° |
| C7 | C6 | C15 | C16 | 2.5° | 0.5° |
| C7 | C6 | C15 | N19 | 177.1° | 179.8° |
| C6 | C7 | C18 | C17 | 1.1° | 0.3° |
| C6 | C7 | C18 | H18 | 178.9° | 179.7° |
| C18 | C7 | C6 | C15 | 0.9° | 0.5° |
| C7 | C18 | C17 | C16 | 1.4° | 0.0° |
| C7 | C18 | C17 | H18 | 180.0° | 180.0° |
| C7 | C18 | C17 | S36 | 178.7° | 180.0° |
| C6 | C15 | C16 | N19 | 179.6° | 179.7° |
| C6 | C15 | C16 | C17 | 2.2° | 0.3° |
| C6 | C15 | C16 | H16 | 177.9° | 179.7° |
| C6 | C15 | N19 | C20 | 169.2° | 137.2° |
| C6 | C15 | N19 | H19 | 43.9° | 42.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | S36 | 179.7° | 180.0° |
| C16 | C15 | N19 | C20 | 10.4° | 42.5° |
| C16 | C15 | N19 | H19 | 135.7° | 137.4° |
| N19 | C15 | C16 | C17 | 177.4° | 180.0° |
| N19 | C15 | C16 | H16 | 2.6° | 0.0° |
| C15 | N19 | C20 | H19 | 125.3° | 179.8° |
| C15 | N19 | C20 | N21 | 179.6° | 175.8° |
| C15 | N19 | C20 | N25 | 2.9° | 4.0° |
| C16 | C17 | C18 | S36 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 178.6° | 180.0° |
| C16 | C17 | S36 | O37 | 92.8° | 90.0° |
| C16 | C17 | S36 | O38 | 8.3° | 157.4° |
| C16 | C17 | S36 | O41 | 155.6° | 22.6° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | S36 | 0.3° | 0.0° |
| C18 | C17 | S36 | O37 | 87.1° | 90.0° |
| C18 | C17 | S36 | O38 | 171.9° | 22.6° |
| C18 | C17 | S36 | O41 | 24.5° | 157.4° |
| S36 | C17 | C18 | H18 | 1.3° | 0.0° |
| C17 | S36 | O37 | O38 | 117.4° | 112.6° |
| C17 | S36 | O37 | O41 | 119.0° | 112.6° |
| C17 | S36 | O37 | H37 | 179.9° | 180.0° |
| C17 | S36 | O38 | O41 | 145.1° | 123.1° |
| O37 | S36 | O38 | O41 | 110.4° | 123.2° |
| H37 | O37 | S36 | O38 | 62.7° | 67.4° |
| H37 | O37 | S36 | O41 | 61.0° | 67.4° |
| O39 | S35 | O40 | O42 | 123.0° | 123.1° |
| H39 | O39 | S35 | O40 | 60.0° | 67.4° |
| H39 | O39 | S35 | O42 | 62.7° | 67.4° |
| N19 | C20 | N21 | N25 | 176.7° | 179.8° |
| N19 | C20 | N21 | C22 | 177.3° | 180.0° |
| N19 | C20 | N25 | C24 | 177.0° | 179.7° |
| H19 | N19 | C20 | N21 | 54.4° | 4.1° |
| H19 | N19 | C20 | N25 | 122.3° | 176.1° |
| C20 | N21 | C22 | N23 | 0.4° | 0.1° |
| C20 | N21 | C22 | NL2 | 179.6° | 179.9° |
| N21 | C20 | N25 | C24 | 0.5° | 0.5° |
| N25 | C20 | N21 | C22 | 0.6° | 0.2° |
| C20 | N25 | C24 | N23 | 0.3° | 0.5° |
| C20 | N25 | C24 | NL1 | 178.6° | 179.8° |
| N21 | C22 | N23 | NL2 | 179.9° | 180.0° |
| N21 | C22 | N23 | C24 | 0.1° | 0.0° |
| N21 | C22 | NL2 | HL21 | 180.0° | 180.0° |
| N21 | C22 | NL2 | HL22 | 54.8° | 0.1° |
| C22 | N23 | C24 | N25 | 0.1° | 0.2° |
| C22 | N23 | C24 | NL1 | 178.4° | 180.0° |
| N23 | C22 | NL2 | HL21 | 0.1° | 0.1° |
| N23 | C22 | NL2 | HL22 | 125.3° | 179.9° |
| NL2 | C22 | N23 | C24 | 179.8° | 179.9° |
| C22 | NL2 | HL21 | HL22 | 125.2° | 179.9° |
| N23 | C24 | N25 | NL1 | 178.4° | 179.7° |
| N23 | C24 | NL1 | HL11 | 179.9° | 0.0° |
| N23 | C24 | NL1 | HL12 | 54.8° | 179.7° |
| N25 | C24 | NL1 | HL11 | 1.6° | 179.7° |
| N25 | C24 | NL1 | HL12 | 123.5° | 0.6° |
| C24 | NL1 | HL11 | HL12 | 125.2° | 179.7° |
