4D6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.21Å | 1.25Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | O19 | sing | 1.34Å | 1.25Å | |
| C17 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | O16 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| O16 | B15 | sing | 1.43Å | 1.42Å | |
| C11 | C34 | sing | 1.53Å | 1.53Å | |
| B15 | O27 | sing | 1.42Å | 1.53Å | |
| B15 | C34 | sing | 1.58Å | 1.60Å | |
| C34 | N9 | sing | 1.46Å | 1.44Å | |
| N9 | C7 | sing | 1.35Å | 1.33Å | |
| O8 | C7 | doub | 1.21Å | 1.22Å | |
| S2 | C1 | sing | 1.76Å | 1.74Å | Aromatic |
| S2 | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | doub | 1.33Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| O19 | H10 | sing | 0.97Å | 0.95Å | |
| O27 | H11 | sing | 0.97Å | 0.95Å | |
| C34 | H12 | sing | 1.09Å | 1.10Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | C17 | 119.1° | 120.0° |
| O20 | C18 | O19 | 122.4° | 120.0° |
| C17 | C18 | O19 | 118.5° | 120.0° |
| C18 | C17 | C14 | 113.0° | 109.5° |
| C18 | C17 | H8 | 108.6° | 109.5° |
| C18 | C17 | H9 | 108.6° | 109.5° |
| C18 | O19 | H10 | 109.5° | 117.0° |
| C17 | C14 | C12 | 108.2° | 109.4° |
| C17 | C14 | O16 | 112.1° | 109.5° |
| C17 | C14 | H7 | 108.0° | 109.4° |
| C14 | C17 | H8 | 108.6° | 109.5° |
| C14 | C17 | H9 | 108.6° | 109.4° |
| C12 | C14 | O16 | 111.2° | 109.7° |
| C14 | C12 | C11 | 110.7° | 109.8° |
| C14 | C12 | H5 | 109.2° | 109.4° |
| C14 | C12 | H6 | 109.1° | 109.4° |
| C12 | C14 | H7 | 108.0° | 109.4° |
| C14 | O16 | B15 | 123.2° | 112.9° |
| O16 | C14 | H7 | 109.2° | 109.4° |
| C12 | C11 | C34 | 113.2° | 108.9° |
| C12 | C11 | H3 | 108.5° | 109.6° |
| C12 | C11 | H4 | 108.6° | 109.6° |
| C11 | C12 | H5 | 109.2° | 109.4° |
| C11 | C12 | H6 | 109.2° | 109.4° |
| O16 | B15 | O27 | 111.1° | 121.1° |
| O16 | B15 | C34 | 110.3° | 117.7° |
| C11 | C34 | B15 | 111.7° | 107.9° |
| C11 | C34 | N9 | 105.5° | 109.8° |
| C34 | C11 | H3 | 108.5° | 109.6° |
| C34 | C11 | H4 | 108.5° | 109.6° |
| C11 | C34 | H12 | 109.6° | 109.8° |
| O27 | B15 | C34 | 109.5° | 121.2° |
| B15 | O27 | H11 | 109.5° | 114.0° |
| B15 | C34 | N9 | 110.5° | 109.8° |
| B15 | C34 | H12 | 108.7° | 109.7° |
| C34 | N9 | C7 | 121.5° | 120.0° |
| N9 | C34 | H12 | 110.8° | 109.8° |
| C34 | N9 | H13 | 119.3° | 120.0° |
| N9 | C7 | O8 | 123.5° | 120.0° |
| N9 | C7 | C6 | 116.2° | 120.0° |
| C7 | N9 | H13 | 119.2° | 120.0° |
| O8 | C7 | C6 | 120.3° | 120.0° |
| C1 | S2 | C3 | 90.7° | 91.0° |
| S2 | C1 | C5 | 111.9° | 109.6° |
| S2 | C1 | H1 | 124.0° | 125.3° |
| S2 | C3 | C6 | 118.6° | 125.2° |
| S2 | C3 | C4 | 111.7° | 109.6° |
| C7 | C6 | C3 | 111.1° | 109.5° |
| C7 | C6 | H14 | 109.1° | 109.4° |
| C7 | C6 | H15 | 109.1° | 109.5° |
| C1 | C5 | C4 | 113.0° | 114.9° |
| C5 | C1 | H1 | 124.1° | 125.1° |
| C1 | C5 | H2 | 123.5° | 122.6° |
| C6 | C3 | C4 | 129.6° | 125.2° |
| C3 | C6 | H14 | 109.1° | 109.5° |
| C3 | C6 | H15 | 109.0° | 109.5° |
| C3 | C4 | C5 | 112.7° | 114.9° |
| C3 | C4 | H16 | 123.7° | 122.5° |
| C4 | C5 | H2 | 123.5° | 122.5° |
| C5 | C4 | H16 | 123.7° | 122.6° |
| H3 | C11 | H4 | 109.4° | 109.6° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | C17 | O19 | 179.1° | 180.0° |
| O20 | C18 | C17 | C14 | 67.7° | 0.0° |
| O20 | C18 | C17 | H8 | 171.7° | 120.0° |
| O20 | C18 | C17 | H9 | 52.8° | 120.0° |
| O20 | C18 | O19 | H10 | 0.0° | 0.0° |
| C18 | C17 | C14 | H8 | 120.5° | 120.0° |
| C18 | C17 | C14 | H9 | 120.5° | 120.0° |
| C18 | C17 | C14 | C12 | 173.6° | 175.0° |
| C18 | C17 | C14 | O16 | 50.5° | 64.8° |
| C18 | C17 | C14 | H7 | 69.8° | 55.2° |
| C18 | C17 | H8 | H9 | 118.4° | 120.0° |
| C17 | C18 | O19 | H10 | 179.0° | 180.0° |
| O19 | C18 | C17 | C14 | 113.2° | 180.0° |
| O19 | C18 | C17 | H8 | 7.4° | 60.0° |
| O19 | C18 | C17 | H9 | 126.3° | 60.0° |
| C17 | C14 | C12 | O16 | 123.6° | 120.1° |
| C17 | C14 | C12 | H7 | 116.6° | 119.8° |
| C17 | C14 | O16 | H7 | 119.7° | 119.9° |
| C17 | C14 | C12 | C11 | 72.9° | 176.2° |
| C17 | C14 | O16 | B15 | 71.3° | 176.3° |
| C17 | C14 | C12 | H5 | 47.3° | 56.1° |
| C17 | C14 | C12 | H6 | 166.9° | 63.7° |
| C14 | C17 | H8 | H9 | 118.4° | 120.0° |
| C12 | C14 | O16 | H7 | 119.0° | 120.0° |
| C14 | C12 | C11 | H5 | 120.2° | 120.1° |
| C14 | C12 | C11 | H6 | 120.2° | 120.0° |
| C12 | C14 | O16 | B15 | 50.0° | 56.2° |
| C14 | C12 | C11 | C34 | 54.4° | 62.1° |
| C14 | C12 | C11 | H3 | 66.1° | 178.1° |
| C14 | C12 | C11 | H4 | 175.0° | 57.8° |
| C14 | C12 | H5 | H6 | 119.4° | 119.8° |
| C12 | C14 | C17 | H8 | 53.0° | 55.0° |
| C12 | C14 | C17 | H9 | 65.9° | 65.0° |
| O16 | C14 | C12 | C11 | 50.7° | 63.7° |
| C14 | O16 | B15 | O27 | 77.0° | 129.9° |
| C14 | O16 | B15 | C34 | 44.7° | 50.1° |
| O16 | C14 | C12 | H5 | 170.9° | 176.3° |
| O16 | C14 | C12 | H6 | 69.5° | 56.4° |
| O16 | C14 | C17 | H8 | 70.0° | 175.2° |
| O16 | C14 | C17 | H9 | 171.1° | 55.2° |
| C12 | C11 | C34 | H3 | 120.6° | 119.8° |
| C12 | C11 | C34 | H4 | 120.6° | 119.9° |
| C12 | C11 | C34 | B15 | 49.9° | 51.1° |
| C12 | C11 | C34 | N9 | 170.0° | 68.5° |
| C12 | C11 | H3 | H4 | 118.3° | 120.3° |
| C11 | C12 | H5 | H6 | 119.5° | 119.8° |
| C11 | C12 | C14 | H7 | 170.5° | 56.4° |
| C12 | C11 | C34 | H12 | 70.7° | 170.7° |
| O16 | B15 | C34 | C11 | 41.9° | 47.0° |
| O16 | B15 | O27 | C34 | 122.1° | 179.9° |
| O16 | B15 | C34 | N9 | 159.0° | 72.6° |
| B15 | O16 | C14 | H7 | 169.0° | 63.8° |
| O16 | B15 | O27 | H11 | 0.0° | 0.0° |
| O16 | B15 | C34 | H12 | 79.2° | 166.6° |
| C11 | C34 | B15 | O27 | 80.7° | 133.0° |
| C11 | C34 | B15 | N9 | 117.1° | 119.6° |
| C11 | C34 | B15 | H12 | 121.1° | 119.6° |
| C11 | C34 | N9 | H12 | 118.6° | 120.8° |
| C11 | C34 | N9 | C7 | 80.4° | 135.0° |
| C34 | C11 | H3 | H4 | 118.3° | 120.3° |
| C34 | C11 | C12 | H5 | 174.6° | 177.8° |
| C34 | C11 | C12 | H6 | 65.7° | 57.9° |
| C11 | C34 | N9 | H13 | 99.6° | 45.0° |
| O27 | B15 | C34 | N9 | 36.4° | 107.3° |
| O27 | B15 | C34 | H12 | 158.2° | 13.5° |
| B15 | C34 | N9 | H12 | 120.5° | 120.8° |
| B15 | C34 | N9 | C7 | 158.7° | 106.5° |
| B15 | C34 | C11 | H3 | 70.7° | 170.9° |
| B15 | C34 | C11 | H4 | 170.5° | 68.8° |
| C34 | B15 | O27 | H11 | 122.2° | 180.0° |
| B15 | C34 | N9 | H13 | 21.3° | 73.5° |
| C34 | N9 | C7 | H13 | 180.0° | 180.0° |
| C34 | N9 | C7 | O8 | 1.1° | 0.0° |
| C34 | N9 | C7 | C6 | 178.4° | 180.0° |
| N9 | C34 | C11 | H3 | 49.4° | 51.3° |
| N9 | C34 | C11 | H4 | 69.5° | 171.6° |
| N9 | C7 | O8 | C6 | 179.5° | 180.0° |
| N9 | C7 | C6 | C3 | 101.1° | 180.0° |
| C7 | N9 | C34 | H12 | 38.1° | 14.2° |
| N9 | C7 | C6 | H14 | 138.7° | 60.0° |
| N9 | C7 | C6 | H15 | 19.2° | 60.0° |
| O8 | C7 | C6 | C3 | 78.4° | 0.0° |
| O8 | C7 | N9 | H13 | 178.9° | 180.0° |
| O8 | C7 | C6 | H14 | 41.8° | 120.0° |
| O8 | C7 | C6 | H15 | 161.3° | 120.0° |
| S2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | S2 | C3 | C6 | 179.7° | 179.9° |
| C1 | S2 | C3 | C4 | 1.2° | 0.2° |
| S2 | C1 | C5 | C4 | 0.2° | 0.2° |
| S2 | C1 | C5 | H2 | 179.8° | 179.8° |
| S2 | C3 | C6 | C7 | 38.9° | 90.4° |
| C3 | S2 | C1 | C5 | 0.8° | 0.0° |
| S2 | C3 | C6 | C4 | 178.2° | 179.6° |
| S2 | C3 | C4 | C5 | 1.3° | 0.4° |
| C3 | S2 | C1 | H1 | 179.2° | 179.8° |
| S2 | C3 | C6 | H14 | 159.1° | 29.5° |
| S2 | C3 | C6 | H15 | 81.4° | 149.5° |
| S2 | C3 | C4 | H16 | 178.7° | 180.0° |
| C7 | C6 | C3 | H14 | 120.2° | 119.9° |
| C7 | C6 | C3 | H15 | 120.2° | 120.1° |
| C7 | C6 | C3 | C4 | 142.9° | 90.0° |
| C6 | C7 | N9 | H13 | 1.6° | 0.0° |
| C7 | C6 | H14 | H15 | 119.2° | 120.0° |
| C1 | C5 | C4 | C3 | 0.7° | 0.4° |
| C1 | C5 | C4 | H2 | 180.0° | 180.0° |
| C1 | C5 | C4 | H16 | 179.3° | 180.0° |
| C6 | C3 | C4 | C5 | 179.6° | 180.0° |
| C3 | C6 | H14 | H15 | 119.3° | 120.1° |
| C6 | C3 | C4 | H16 | 0.4° | 0.3° |
| C3 | C4 | C5 | H16 | 180.0° | 179.6° |
| C3 | C4 | C5 | H2 | 179.3° | 179.6° |
| C4 | C3 | C6 | H14 | 22.6° | 150.1° |
| C4 | C3 | C6 | H15 | 96.9° | 30.1° |
| C4 | C5 | C1 | H1 | 179.8° | 180.0° |
| H1 | C1 | C5 | H2 | 0.2° | 0.0° |
| H2 | C5 | C4 | H16 | 0.7° | 0.0° |
| H3 | C11 | C12 | H5 | 54.0° | 58.0° |
| H3 | C11 | C12 | H6 | 173.7° | 61.9° |
| H3 | C11 | C34 | H12 | 168.8° | 69.5° |
| H4 | C11 | C12 | H5 | 64.8° | 62.3° |
| H4 | C11 | C12 | H6 | 54.8° | 177.8° |
| H4 | C11 | C34 | H12 | 49.9° | 50.8° |
| H5 | C12 | C14 | H7 | 69.3° | 63.7° |
| H6 | C12 | C14 | H7 | 50.3° | 176.4° |
| H7 | C14 | C17 | H8 | 169.6° | 64.8° |
| H7 | C14 | C17 | H9 | 50.7° | 175.2° |
| H12 | C34 | N9 | H13 | 141.9° | 165.8° |
