48R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | S22 | doub | 1.42Å | 1.43Å | |
| O21 | C19 | doub | 1.21Å | 1.20Å | |
| C24 | S22 | sing | 1.81Å | 1.66Å | |
| S22 | O25 | doub | 1.42Å | 1.43Å | |
| S22 | N20 | sing | 1.66Å | 1.60Å | |
| C19 | N20 | sing | 1.35Å | 1.33Å | |
| C19 | C17 | sing | 1.51Å | 1.49Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | N14 | sing | 1.42Å | 1.25Å | |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C07 | sing | 1.48Å | 1.50Å | |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| N14 | C07 | doub | 1.30Å | 1.36Å | |
| C01 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.49Å | |
| C02 | C09 | sing | 1.48Å | 1.48Å | |
| C08 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C01 | H15 | sing | 1.08Å | 1.08Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C05 | H17 | sing | 1.08Å | 1.08Å | |
| C04 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | S22 | C24 | 109.6° | 110.6° |
| O23 | S22 | O25 | 108.4° | 121.0° |
| O23 | S22 | N20 | 109.9° | 104.3° |
| O21 | C19 | N20 | 122.3° | 120.0° |
| O21 | C19 | C17 | 118.5° | 120.0° |
| C24 | S22 | O25 | 109.1° | 110.5° |
| C24 | S22 | N20 | 109.4° | 104.4° |
| S22 | C24 | H2 | 109.5° | 109.5° |
| S22 | C24 | H3 | 109.4° | 109.5° |
| S22 | C24 | H4 | 109.5° | 109.5° |
| O25 | S22 | N20 | 110.4° | 104.3° |
| S22 | N20 | C19 | 116.6° | 120.0° |
| S22 | N20 | H1 | 121.7° | 120.0° |
| N20 | C19 | C17 | 119.1° | 120.0° |
| C19 | N20 | H1 | 121.7° | 119.9° |
| C19 | C17 | C18 | 106.5° | 109.5° |
| C19 | C17 | C16 | 108.6° | 109.5° |
| C19 | C17 | H5 | 110.0° | 109.5° |
| C18 | C17 | C16 | 112.4° | 109.5° |
| C18 | C17 | H5 | 109.6° | 109.5° |
| C17 | C18 | H6 | 109.5° | 109.4° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | C16 | O15 | 112.0° | 109.5° |
| C16 | C17 | H5 | 109.6° | 109.4° |
| C17 | C16 | H9 | 108.9° | 109.5° |
| C17 | C16 | H10 | 108.8° | 109.5° |
| C04 | C05 | C06 | 121.4° | 120.3° |
| C05 | C04 | C03 | 117.0° | 119.9° |
| C04 | C05 | H17 | 119.3° | 119.9° |
| C05 | C04 | H18 | 121.5° | 120.0° |
| C05 | C06 | C01 | 120.7° | 120.5° |
| C05 | C06 | H16 | 119.7° | 119.8° |
| C06 | C05 | H17 | 119.3° | 119.8° |
| C04 | C03 | C07 | 135.6° | 132.3° |
| C04 | C03 | C02 | 121.8° | 119.9° |
| C03 | C04 | H18 | 121.5° | 120.1° |
| C16 | O15 | N14 | 114.2° | 114.0° |
| O15 | C16 | H9 | 108.8° | 109.4° |
| O15 | C16 | H10 | 108.8° | 109.5° |
| O15 | N14 | C07 | 125.5° | 120.0° |
| C06 | C01 | C02 | 117.6° | 120.0° |
| C06 | C01 | H15 | 121.2° | 120.0° |
| C01 | C06 | H16 | 119.7° | 119.7° |
| C07 | C03 | C02 | 102.7° | 107.8° |
| C03 | C07 | N14 | 128.0° | 126.5° |
| C03 | C07 | C08 | 112.0° | 107.0° |
| C03 | C02 | C01 | 121.6° | 119.5° |
| C03 | C02 | C09 | 111.0° | 108.8° |
| N14 | C07 | C08 | 120.0° | 126.5° |
| C01 | C02 | C09 | 127.5° | 131.8° |
| C02 | C01 | H15 | 121.2° | 120.0° |
| C07 | C08 | C09 | 103.2° | 107.8° |
| C07 | C08 | C13 | 133.7° | 132.3° |
| C02 | C09 | C08 | 111.1° | 108.7° |
| C02 | C09 | C10 | 128.5° | 131.9° |
| C09 | C08 | C13 | 123.0° | 119.9° |
| C08 | C09 | C10 | 120.4° | 119.4° |
| C08 | C13 | C12 | 116.9° | 119.9° |
| C08 | C13 | H14 | 121.6° | 120.0° |
| C09 | C10 | C11 | 117.7° | 120.0° |
| C09 | C10 | H11 | 121.1° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.3° |
| C13 | C12 | H13 | 119.8° | 119.9° |
| C12 | C13 | H14 | 121.6° | 120.1° |
| C10 | C11 | C12 | 121.6° | 120.4° |
| C11 | C10 | H11 | 121.1° | 120.0° |
| C10 | C11 | H12 | 119.2° | 119.8° |
| C12 | C11 | H12 | 119.2° | 119.8° |
| C11 | C12 | H13 | 119.8° | 119.8° |
| H2 | C24 | H3 | 109.5° | 109.4° |
| H2 | C24 | H4 | 109.4° | 109.5° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H8 | 109.4° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | S22 | C24 | O25 | 118.6° | 136.8° |
| O23 | S22 | C24 | N20 | 120.6° | 111.6° |
| O23 | S22 | O25 | N20 | 120.5° | 116.7° |
| O23 | S22 | N20 | C19 | 46.8° | 51.1° |
| O23 | S22 | N20 | H1 | 133.2° | 128.9° |
| O23 | S22 | C24 | H2 | 180.0° | 68.4° |
| O23 | S22 | C24 | H3 | 60.0° | 51.6° |
| O23 | S22 | C24 | H4 | 60.0° | 171.6° |
| O21 | C19 | N20 | S22 | 29.9° | 0.0° |
| O21 | C19 | N20 | C17 | 178.3° | 179.7° |
| O21 | C19 | C17 | C18 | 97.6° | 120.0° |
| O21 | C19 | C17 | C16 | 141.0° | 0.0° |
| O21 | C19 | N20 | H1 | 150.1° | 179.9° |
| O21 | C19 | C17 | H5 | 21.0° | 120.0° |
| C24 | S22 | O25 | N20 | 120.2° | 111.7° |
| C24 | S22 | N20 | C19 | 73.6° | 65.0° |
| C24 | S22 | N20 | H1 | 106.4° | 115.0° |
| S22 | C24 | H2 | H3 | 120.0° | 120.0° |
| S22 | C24 | H2 | H4 | 120.0° | 120.0° |
| S22 | C24 | H3 | H4 | 120.0° | 120.0° |
| O25 | S22 | N20 | C19 | 166.3° | 178.9° |
| O25 | S22 | N20 | H1 | 13.6° | 1.0° |
| O25 | S22 | C24 | H2 | 61.4° | 68.4° |
| O25 | S22 | C24 | H3 | 58.6° | 171.6° |
| O25 | S22 | C24 | H4 | 178.6° | 51.6° |
| S22 | N20 | C19 | H1 | 180.0° | 180.0° |
| S22 | N20 | C19 | C17 | 148.4° | 179.7° |
| N20 | S22 | C24 | H2 | 59.4° | 180.0° |
| N20 | S22 | C24 | H3 | 179.5° | 60.0° |
| N20 | S22 | C24 | H4 | 60.5° | 60.0° |
| N20 | C19 | C17 | C18 | 80.7° | 60.3° |
| N20 | C19 | C17 | C16 | 40.6° | 179.7° |
| N20 | C19 | C17 | H5 | 160.6° | 59.7° |
| C19 | C17 | C18 | C16 | 118.9° | 120.0° |
| C19 | C17 | C18 | H5 | 118.9° | 120.0° |
| C19 | C17 | C16 | H5 | 120.2° | 120.0° |
| C19 | C17 | C16 | O15 | 107.5° | 175.0° |
| C17 | C19 | N20 | H1 | 31.6° | 0.3° |
| C19 | C17 | C18 | H6 | 180.0° | 60.0° |
| C19 | C17 | C18 | H7 | 60.0° | 60.0° |
| C19 | C17 | C18 | H8 | 60.0° | 180.0° |
| C19 | C17 | C16 | H9 | 12.8° | 55.0° |
| C19 | C17 | C16 | H10 | 132.1° | 65.0° |
| C18 | C17 | C16 | H5 | 122.1° | 120.0° |
| C18 | C17 | C16 | O15 | 134.8° | 65.0° |
| C17 | C18 | H6 | H7 | 120.1° | 119.9° |
| C17 | C18 | H6 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C18 | C17 | C16 | H9 | 104.8° | 175.1° |
| C18 | C17 | C16 | H10 | 14.4° | 55.1° |
| C17 | C16 | O15 | H9 | 120.4° | 120.0° |
| C17 | C16 | O15 | H10 | 120.4° | 120.0° |
| C17 | C16 | O15 | N14 | 171.2° | 180.0° |
| C16 | C17 | C18 | H6 | 61.1° | 60.1° |
| C16 | C17 | C18 | H7 | 58.9° | 180.0° |
| C16 | C17 | C18 | H8 | 178.9° | 60.0° |
| C17 | C16 | H9 | H10 | 118.9° | 120.0° |
| C04 | C05 | C06 | H17 | 180.0° | 178.9° |
| C05 | C04 | C03 | H18 | 180.0° | 178.9° |
| C04 | C05 | C06 | C01 | 0.1° | 0.7° |
| C05 | C04 | C03 | C07 | 180.0° | 179.1° |
| C05 | C04 | C03 | C02 | 0.4° | 0.8° |
| C04 | C05 | C06 | H16 | 179.9° | 179.3° |
| C06 | C05 | C04 | C03 | 0.4° | 1.1° |
| C05 | C06 | C01 | H16 | 180.0° | 179.9° |
| C05 | C06 | C01 | C02 | 0.2° | 0.0° |
| C05 | C06 | C01 | H15 | 179.8° | 180.0° |
| C06 | C05 | C04 | H18 | 179.6° | 180.0° |
| C04 | C03 | C07 | C02 | 179.7° | 179.9° |
| C04 | C03 | C07 | N14 | 0.9° | 0.1° |
| C04 | C03 | C02 | C01 | 0.0° | 0.1° |
| C04 | C03 | C07 | C08 | 179.8° | 179.7° |
| C04 | C03 | C02 | C09 | 179.9° | 179.6° |
| C03 | C04 | C05 | H17 | 179.5° | 179.9° |
| C16 | O15 | N14 | C07 | 148.8° | 180.0° |
| O15 | C16 | C17 | H5 | 12.7° | 55.0° |
| O15 | C16 | H9 | H10 | 118.8° | 120.0° |
| O15 | N14 | C07 | C03 | 2.1° | 0.3° |
| O15 | N14 | C07 | C08 | 178.7° | 180.0° |
| N14 | O15 | C16 | H9 | 68.4° | 60.0° |
| N14 | O15 | C16 | H10 | 50.8° | 60.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.3° |
| C06 | C01 | C02 | H15 | 180.0° | 180.0° |
| C06 | C01 | C02 | C09 | 179.8° | 180.0° |
| C01 | C06 | C05 | H17 | 179.9° | 179.7° |
| C03 | C07 | N14 | C08 | 179.2° | 179.7° |
| C07 | C03 | C02 | C01 | 179.8° | 179.8° |
| C07 | C03 | C02 | C09 | 0.1° | 0.4° |
| C03 | C07 | C08 | C09 | 0.1° | 0.2° |
| C03 | C07 | C08 | C13 | 180.0° | 179.8° |
| C07 | C03 | C04 | H18 | 0.0° | 0.2° |
| C02 | C03 | C07 | N14 | 179.4° | 179.8° |
| C03 | C02 | C01 | C09 | 179.9° | 179.7° |
| C02 | C03 | C07 | C08 | 0.1° | 0.4° |
| C03 | C02 | C09 | C08 | 0.1° | 0.3° |
| C03 | C02 | C09 | C10 | 180.0° | 179.7° |
| C03 | C02 | C01 | H15 | 179.7° | 179.7° |
| C02 | C03 | C04 | H18 | 179.6° | 179.7° |
| N14 | C07 | C08 | C09 | 179.4° | 180.0° |
| N14 | C07 | C08 | C13 | 0.7° | 0.0° |
| C01 | C02 | C09 | C08 | 179.8° | 180.0° |
| C01 | C02 | C09 | C10 | 0.2° | 0.0° |
| C02 | C01 | C06 | H16 | 179.7° | 180.0° |
| C07 | C08 | C09 | C02 | 0.0° | 0.0° |
| C07 | C08 | C09 | C13 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | C12 | 180.0° | 180.0° |
| C07 | C08 | C13 | H14 | 0.0° | 0.0° |
| C02 | C09 | C08 | C10 | 180.0° | 180.0° |
| C02 | C09 | C08 | C13 | 179.9° | 180.0° |
| C02 | C09 | C10 | C11 | 180.0° | 180.0° |
| C02 | C09 | C10 | H11 | 0.0° | 0.0° |
| C09 | C02 | C01 | H15 | 0.1° | 0.0° |
| C09 | C08 | C13 | C12 | 0.1° | 0.1° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C09 | C08 | C13 | H14 | 179.9° | 180.0° |
| C13 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C13 | C12 | H14 | 180.0° | 179.9° |
| C08 | C13 | C12 | C11 | 0.2° | 0.1° |
| C08 | C13 | C12 | H13 | 179.8° | 179.9° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | H12 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 179.8° | 179.9° |
| C12 | C11 | C10 | H11 | 179.9° | 180.0° |
| C11 | C12 | C13 | H14 | 179.8° | 180.0° |
| H2 | C24 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C18 | H6 | 61.1° | 180.0° |
| H5 | C17 | C18 | H7 | 178.9° | 60.1° |
| H5 | C17 | C18 | H8 | 58.9° | 60.0° |
| H5 | C17 | C16 | H9 | 133.0° | 65.0° |
| H5 | C17 | C16 | H10 | 107.7° | 175.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.0° |
| H13 | C12 | C13 | H14 | 0.2° | 0.0° |
| H15 | C01 | C06 | H16 | 0.3° | 0.0° |
| H16 | C06 | C05 | H17 | 0.1° | 0.4° |
| H17 | C05 | C04 | H18 | 0.5° | 1.0° |
