R6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | S14 | sing | 1.81Å | 1.78Å | |
| S14 | O15 | doub | 1.42Å | 1.50Å | |
| S14 | C13 | sing | 1.81Å | 1.83Å | |
| S14 | O16 | doub | 1.42Å | 1.50Å | |
| O30 | C28 | doub | 1.22Å | 1.23Å | |
| C11 | N10 | sing | 1.47Å | 1.33Å | |
| C11 | C3 | sing | 1.51Å | 1.33Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | N9 | sing | 1.36Å | 1.24Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C21 | sing | 1.48Å | 1.53Å | |
| C28 | N29 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.33Å | 1.35Å | Aromatic |
| N9 | C4 | sing | 1.40Å | 1.33Å | |
| C1 | N29 | sing | 1.40Å | 1.34Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | O25 | sing | 1.43Å | 1.43Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| N29 | H20 | sing | 0.97Å | 1.00Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| O25 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S14 | O15 | 110.1° | 108.6° |
| C17 | S14 | C13 | 110.8° | 101.9° |
| C17 | S14 | O16 | 109.9° | 108.6° |
| S14 | C17 | H7 | 109.5° | 109.5° |
| S14 | C17 | H8 | 109.5° | 109.5° |
| S14 | C17 | H9 | 109.5° | 109.4° |
| O15 | S14 | C13 | 108.1° | 108.6° |
| O15 | S14 | O16 | 109.9° | 119.3° |
| C13 | S14 | O16 | 108.0° | 108.6° |
| S14 | C13 | C12 | 113.3° | 109.5° |
| S14 | C13 | H5 | 108.5° | 109.5° |
| S14 | C13 | H6 | 108.5° | 109.5° |
| O30 | C28 | C21 | 121.6° | 120.0° |
| O30 | C28 | N29 | 127.1° | 120.0° |
| N10 | C11 | C3 | 105.8° | 104.7° |
| C11 | N10 | C12 | 123.6° | 111.1° |
| C11 | N10 | N9 | 112.8° | 107.6° |
| N10 | C11 | H17 | 110.4° | 110.4° |
| N10 | C11 | H18 | 110.4° | 110.3° |
| C11 | C3 | C2 | 133.1° | 132.7° |
| C11 | C3 | C4 | 106.4° | 106.4° |
| C3 | C11 | H17 | 110.4° | 110.7° |
| C3 | C11 | H18 | 110.4° | 110.2° |
| C13 | C12 | N10 | 108.3° | 109.5° |
| C12 | C13 | H5 | 108.5° | 109.5° |
| C12 | C13 | H6 | 108.5° | 109.4° |
| C13 | C12 | H15 | 109.8° | 109.4° |
| C13 | C12 | H16 | 109.8° | 109.5° |
| C12 | N10 | N9 | 123.6° | 111.0° |
| N10 | C12 | H15 | 109.7° | 109.4° |
| N10 | C12 | H16 | 109.7° | 109.5° |
| N10 | N9 | C4 | 108.6° | 111.6° |
| N10 | N9 | H14 | 109.7° | 124.2° |
| C19 | C20 | C21 | 119.9° | 119.0° |
| C20 | C19 | C18 | 119.1° | 118.5° |
| C19 | C20 | H10 | 120.1° | 120.5° |
| C20 | C19 | H21 | 120.5° | 120.7° |
| C20 | C21 | C28 | 120.7° | 119.7° |
| C20 | C21 | N22 | 120.2° | 120.5° |
| C21 | C20 | H10 | 120.1° | 120.4° |
| C3 | C2 | C1 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.6° | 120.8° |
| C3 | C2 | H19 | 120.3° | 120.0° |
| C2 | C1 | N29 | 124.4° | 120.2° |
| C2 | C1 | C6 | 120.0° | 119.7° |
| C1 | C2 | H19 | 120.3° | 120.0° |
| C3 | C4 | N9 | 106.5° | 109.6° |
| C3 | C4 | C5 | 120.5° | 119.3° |
| C21 | C28 | N29 | 111.2° | 120.0° |
| C28 | C21 | N22 | 119.0° | 119.7° |
| C28 | N29 | C1 | 128.8° | 120.0° |
| C28 | N29 | H20 | 115.6° | 120.0° |
| C19 | C18 | C23 | 118.9° | 119.4° |
| C18 | C19 | H21 | 120.5° | 120.8° |
| C19 | C18 | H22 | 120.5° | 120.3° |
| C21 | N22 | C23 | 121.0° | 121.7° |
| N9 | C4 | C5 | 133.0° | 131.1° |
| C4 | N9 | H14 | 109.7° | 124.2° |
| N29 | C1 | C6 | 115.5° | 120.2° |
| C1 | N29 | H20 | 115.6° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.2° |
| C1 | C6 | O7 | 117.2° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | H1 | 120.4° | 120.0° |
| C18 | C23 | N22 | 121.0° | 120.9° |
| C18 | C23 | C24 | 120.2° | 119.5° |
| C23 | C18 | H22 | 120.6° | 120.3° |
| N22 | C23 | C24 | 118.9° | 119.6° |
| C5 | C6 | O7 | 122.4° | 119.9° |
| C6 | C5 | H1 | 120.5° | 120.0° |
| C6 | O7 | C8 | 115.4° | 117.0° |
| C23 | C24 | C27 | 107.2° | 109.5° |
| C23 | C24 | O25 | 109.4° | 109.5° |
| C23 | C24 | C26 | 108.6° | 109.4° |
| O7 | C8 | H2 | 109.5° | 109.5° |
| O7 | C8 | H3 | 109.4° | 109.4° |
| O7 | C8 | H4 | 109.5° | 109.5° |
| C27 | C24 | O25 | 110.4° | 109.5° |
| C27 | C24 | C26 | 111.1° | 109.5° |
| C24 | C27 | H23 | 109.5° | 109.5° |
| C24 | C27 | H24 | 109.5° | 109.5° |
| C24 | C27 | H25 | 109.5° | 109.5° |
| O25 | C24 | C26 | 110.1° | 109.5° |
| C24 | O25 | H26 | 109.5° | 114.1° |
| C24 | C26 | H11 | 109.5° | 109.5° |
| C24 | C26 | H12 | 109.4° | 109.5° |
| C24 | C26 | H13 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.4° |
| H11 | C26 | H13 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.5° | 110.4° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H23 | C27 | H25 | 109.4° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | S14 | O15 | C13 | 121.2° | 110.0° |
| C17 | S14 | O15 | O16 | 121.2° | 125.0° |
| C17 | S14 | C13 | O16 | 120.4° | 114.5° |
| C17 | S14 | C13 | C12 | 42.0° | 180.0° |
| C17 | S14 | C13 | H5 | 162.6° | 60.0° |
| C17 | S14 | C13 | H6 | 78.6° | 60.0° |
| S14 | C17 | H7 | H8 | 120.0° | 120.0° |
| S14 | C17 | H7 | H9 | 120.0° | 120.0° |
| S14 | C17 | H8 | H9 | 120.0° | 120.0° |
| O15 | S14 | C13 | O16 | 118.8° | 131.1° |
| O15 | S14 | C13 | C12 | 162.7° | 65.6° |
| O15 | S14 | C13 | H5 | 76.7° | 54.4° |
| O15 | S14 | C13 | H6 | 42.1° | 174.5° |
| O15 | S14 | C17 | H7 | 180.0° | 54.4° |
| O15 | S14 | C17 | H8 | 60.0° | 174.5° |
| O15 | S14 | C17 | H9 | 60.0° | 65.5° |
| S14 | C13 | C12 | H5 | 120.6° | 120.0° |
| S14 | C13 | C12 | H6 | 120.6° | 120.0° |
| S14 | C13 | C12 | N10 | 177.4° | 180.0° |
| S14 | C13 | H5 | H6 | 118.2° | 120.0° |
| C13 | S14 | C17 | H7 | 60.5° | 60.0° |
| C13 | S14 | C17 | H8 | 59.5° | 60.0° |
| C13 | S14 | C17 | H9 | 179.5° | 180.0° |
| S14 | C13 | C12 | H15 | 57.6° | 60.0° |
| S14 | C13 | C12 | H16 | 62.8° | 59.9° |
| O16 | S14 | C13 | C12 | 78.4° | 65.5° |
| O16 | S14 | C13 | H5 | 42.1° | 174.5° |
| O16 | S14 | C13 | H6 | 161.0° | 54.4° |
| O16 | S14 | C17 | H7 | 58.8° | 174.5° |
| O16 | S14 | C17 | H8 | 178.8° | 54.4° |
| O16 | S14 | C17 | H9 | 61.2° | 65.5° |
| O30 | C28 | C21 | C20 | 15.9° | 0.1° |
| O30 | C28 | C21 | N29 | 176.4° | 179.9° |
| O30 | C28 | C21 | N22 | 168.2° | 180.0° |
| O30 | C28 | N29 | C1 | 5.9° | 5.5° |
| O30 | C28 | N29 | H20 | 174.1° | 174.5° |
| N10 | C11 | C3 | H17 | 119.4° | 119.0° |
| N10 | C11 | C3 | H18 | 119.4° | 118.6° |
| C11 | N10 | C12 | C13 | 103.9° | 175.5° |
| C11 | N10 | C12 | N9 | 180.0° | 119.7° |
| N10 | C11 | C3 | C2 | 179.6° | 180.0° |
| N10 | C11 | C3 | C4 | 0.1° | 0.4° |
| C11 | N10 | N9 | C4 | 0.2° | 0.0° |
| C11 | N10 | N9 | H14 | 120.1° | 180.0° |
| C11 | N10 | C12 | H15 | 16.0° | 55.5° |
| C11 | N10 | C12 | H16 | 136.3° | 64.5° |
| N10 | C11 | H17 | H18 | 121.7° | 122.2° |
| C3 | C11 | N10 | C12 | 179.9° | 121.4° |
| C3 | C11 | N10 | N9 | 0.1° | 0.3° |
| C11 | C3 | C2 | C4 | 179.5° | 179.5° |
| C11 | C3 | C2 | C1 | 178.7° | 179.4° |
| C11 | C3 | C4 | N9 | 0.2° | 0.4° |
| C11 | C3 | C4 | C5 | 179.9° | 179.9° |
| C3 | C11 | H17 | H18 | 121.7° | 122.3° |
| C11 | C3 | C2 | H19 | 1.3° | 0.1° |
| C13 | C12 | N10 | H15 | 119.8° | 119.9° |
| C13 | C12 | N10 | H16 | 119.9° | 120.1° |
| C13 | C12 | N10 | N9 | 76.2° | 64.9° |
| C12 | C13 | H5 | H6 | 118.3° | 120.0° |
| C13 | C12 | H15 | H16 | 120.5° | 120.0° |
| C12 | N10 | N9 | C4 | 179.8° | 121.7° |
| N10 | C12 | C13 | H5 | 62.0° | 60.0° |
| N10 | C12 | C13 | H6 | 56.8° | 60.0° |
| C12 | N10 | N9 | H14 | 59.9° | 58.3° |
| N10 | C12 | H15 | H16 | 120.5° | 120.0° |
| C12 | N10 | C11 | H17 | 60.7° | 119.5° |
| C12 | N10 | C11 | H18 | 60.5° | 2.8° |
| N10 | N9 | C4 | C3 | 0.2° | 0.3° |
| N10 | N9 | C4 | H14 | 119.9° | 180.0° |
| N10 | N9 | C4 | C5 | 179.8° | 179.9° |
| N9 | N10 | C12 | H15 | 164.0° | 175.2° |
| N9 | N10 | C12 | H16 | 43.7° | 55.2° |
| N9 | N10 | C11 | H17 | 119.4° | 118.9° |
| N9 | N10 | C11 | H18 | 119.5° | 118.8° |
| C19 | C20 | C21 | H10 | 180.0° | 179.8° |
| C19 | C20 | C21 | C28 | 177.5° | 180.0° |
| C20 | C19 | C18 | H21 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 1.7° | 0.0° |
| C20 | C19 | C18 | C23 | 0.3° | 0.0° |
| C20 | C19 | C18 | H22 | 179.6° | 180.0° |
| C20 | C21 | C28 | N22 | 175.9° | 179.9° |
| C20 | C21 | C28 | N29 | 160.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.1° |
| C20 | C21 | N22 | C23 | 1.7° | 0.0° |
| C21 | C20 | C19 | H21 | 179.3° | 180.0° |
| C3 | C2 | C1 | H19 | 180.0° | 179.5° |
| C2 | C3 | C4 | N9 | 179.8° | 180.0° |
| C3 | C2 | C1 | N29 | 176.8° | 179.9° |
| C3 | C2 | C1 | C6 | 1.9° | 0.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C11 | H17 | 61.0° | 61.0° |
| C2 | C3 | C11 | H18 | 60.2° | 61.4° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | N29 | C28 | 1.6° | 24.8° |
| C2 | C1 | N29 | C6 | 175.2° | 179.6° |
| C2 | C1 | C6 | C5 | 1.9° | 0.3° |
| C2 | C1 | C6 | O7 | 178.5° | 179.7° |
| C2 | C1 | N29 | H20 | 178.4° | 155.2° |
| C3 | C4 | N9 | C5 | 179.9° | 179.6° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H1 | 179.7° | 179.7° |
| C3 | C4 | N9 | H14 | 120.1° | 179.7° |
| C4 | C3 | C11 | H17 | 119.5° | 118.5° |
| C4 | C3 | C11 | H18 | 119.3° | 119.1° |
| C4 | C3 | C2 | H19 | 179.2° | 179.6° |
| C21 | C28 | N29 | C1 | 170.3° | 174.4° |
| C28 | C21 | N22 | C23 | 177.6° | 180.0° |
| C28 | C21 | C20 | H10 | 2.4° | 0.2° |
| C21 | C28 | N29 | H20 | 9.7° | 5.6° |
| N29 | C28 | C21 | N22 | 15.4° | 0.1° |
| C28 | N29 | C1 | H20 | 180.0° | 180.0° |
| C28 | N29 | C1 | C6 | 176.8° | 155.6° |
| C19 | C18 | C23 | H22 | 180.0° | 180.0° |
| C19 | C18 | C23 | N22 | 0.3° | 0.0° |
| C19 | C18 | C23 | C24 | 179.8° | 180.0° |
| C18 | C19 | C20 | H10 | 179.3° | 179.7° |
| C21 | N22 | C23 | C18 | 0.7° | 0.0° |
| C21 | N22 | C23 | C24 | 178.8° | 180.0° |
| N22 | C21 | C20 | H10 | 178.3° | 179.7° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | H1 | 0.2° | 0.1° |
| N29 | C1 | C6 | C5 | 177.3° | 179.9° |
| N29 | C1 | C6 | O7 | 3.1° | 0.1° |
| N29 | C1 | C2 | H19 | 3.2° | 0.6° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | O7 | 179.6° | 180.0° |
| C1 | C6 | O7 | C8 | 171.2° | 180.0° |
| C1 | C6 | C5 | H1 | 179.2° | 180.0° |
| C6 | C1 | C2 | H19 | 178.1° | 179.8° |
| C6 | C1 | N29 | H20 | 3.2° | 24.4° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 179.6° | 180.0° |
| C5 | C4 | N9 | H14 | 60.0° | 0.1° |
| C18 | C23 | N22 | C24 | 179.5° | 180.0° |
| C18 | C23 | C24 | C27 | 96.0° | 65.0° |
| C18 | C23 | C24 | O25 | 23.8° | 55.0° |
| C18 | C23 | C24 | C26 | 143.9° | 175.0° |
| C23 | C18 | C19 | H21 | 179.7° | 180.0° |
| N22 | C23 | C24 | C27 | 83.5° | 115.0° |
| N22 | C23 | C24 | O25 | 156.7° | 125.0° |
| N22 | C23 | C24 | C26 | 36.6° | 5.0° |
| N22 | C23 | C18 | H22 | 179.6° | 180.0° |
| C5 | C6 | O7 | C8 | 9.2° | 0.0° |
| O7 | C6 | C5 | H1 | 0.4° | 0.0° |
| C6 | O7 | C8 | H2 | 180.0° | 59.9° |
| C6 | O7 | C8 | H3 | 60.0° | 60.0° |
| C6 | O7 | C8 | H4 | 60.0° | 180.0° |
| C23 | C24 | C27 | O25 | 119.1° | 120.0° |
| C23 | C24 | C27 | C26 | 118.5° | 120.0° |
| C23 | C24 | O25 | C26 | 119.2° | 120.0° |
| C23 | C24 | C26 | H11 | 180.0° | 180.0° |
| C23 | C24 | C26 | H12 | 60.0° | 60.0° |
| C23 | C24 | C26 | H13 | 60.0° | 60.0° |
| C24 | C23 | C18 | H22 | 0.1° | 0.0° |
| C23 | C24 | C27 | H23 | 180.0° | 60.0° |
| C23 | C24 | C27 | H24 | 60.0° | 59.9° |
| C23 | C24 | C27 | H25 | 60.0° | 180.0° |
| C23 | C24 | O25 | H26 | 180.0° | 60.0° |
| O7 | C8 | H2 | H3 | 120.0° | 120.0° |
| O7 | C8 | H2 | H4 | 120.0° | 120.0° |
| O7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C27 | C24 | O25 | C26 | 123.0° | 120.0° |
| C27 | C24 | C26 | H11 | 62.4° | 60.0° |
| C27 | C24 | C26 | H12 | 57.7° | 60.0° |
| C27 | C24 | C26 | H13 | 177.6° | 180.0° |
| C24 | C27 | H23 | H24 | 120.0° | 120.0° |
| C24 | C27 | H23 | H25 | 120.0° | 120.0° |
| C24 | C27 | H24 | H25 | 120.0° | 120.0° |
| C27 | C24 | O25 | H26 | 62.3° | 180.0° |
| O25 | C24 | C26 | H11 | 60.3° | 60.0° |
| O25 | C24 | C26 | H12 | 179.7° | 180.0° |
| O25 | C24 | C26 | H13 | 59.7° | 60.0° |
| O25 | C24 | C27 | H23 | 60.9° | 60.0° |
| O25 | C24 | C27 | H24 | 59.1° | 180.0° |
| O25 | C24 | C27 | H25 | 179.1° | 60.0° |
| C24 | C26 | H11 | H12 | 120.0° | 120.0° |
| C24 | C26 | H11 | H13 | 120.0° | 120.0° |
| C24 | C26 | H12 | H13 | 120.0° | 120.0° |
| C26 | C24 | C27 | H23 | 61.5° | 180.0° |
| C26 | C24 | C27 | H24 | 178.5° | 60.0° |
| C26 | C24 | C27 | H25 | 58.5° | 60.0° |
| C26 | C24 | O25 | H26 | 60.7° | 60.0° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C12 | H15 | 178.2° | 60.0° |
| H5 | C13 | C12 | H16 | 57.8° | 179.9° |
| H6 | C13 | C12 | H15 | 63.0° | 180.0° |
| H6 | C13 | C12 | H16 | 176.7° | 60.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | C19 | H21 | 0.7° | 0.2° |
| H11 | C26 | H12 | H13 | 120.0° | 119.9° |
| H21 | C19 | C18 | H22 | 0.4° | 0.1° |
| H23 | C27 | H24 | H25 | 120.0° | 120.0° |
