QST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | O05 | sing | 1.45Å | 1.44Å | |
| O05 | C04 | sing | 1.34Å | 1.35Å | |
| O08 | C04 | doub | 1.21Å | 1.22Å | |
| C04 | C03 | sing | 1.51Å | 1.58Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C02 | S01 | sing | 1.81Å | 1.88Å | |
| C03 | N17 | sing | 1.49Å | 1.47Å | |
| C03 | S09 | sing | 1.84Å | 1.86Å | |
| N17 | C13 | sing | 1.47Å | 1.43Å | |
| S09 | C10 | sing | 1.84Å | 1.86Å | |
| C13 | C10 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.58Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| O15 | C14 | doub | 1.21Å | 1.24Å | |
| C14 | O16 | sing | 1.34Å | 1.25Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 1.01Å | 1.00Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| S01 | H18 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | O05 | 115.7° | 109.5° |
| C07 | C06 | H3 | 107.9° | 109.5° |
| C07 | C06 | H4 | 107.9° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | O05 | C04 | 119.4° | 117.0° |
| O05 | C06 | H3 | 107.9° | 109.5° |
| O05 | C06 | H4 | 107.9° | 109.5° |
| O05 | C04 | O08 | 118.2° | 119.9° |
| O05 | C04 | C03 | 121.9° | 120.0° |
| O08 | C04 | C03 | 119.9° | 120.0° |
| C04 | C03 | C02 | 105.2° | 111.0° |
| C04 | C03 | N17 | 114.3° | 111.1° |
| C04 | C03 | S09 | 110.7° | 111.2° |
| C03 | C02 | S01 | 108.2° | 109.5° |
| C02 | C03 | N17 | 116.4° | 111.1° |
| C02 | C03 | S09 | 108.9° | 111.1° |
| C03 | C02 | H1 | 109.8° | 109.4° |
| C03 | C02 | H2 | 109.8° | 109.5° |
| S01 | C02 | H1 | 109.8° | 109.4° |
| S01 | C02 | H2 | 109.8° | 109.5° |
| C02 | S01 | H18 | 102.0° | 103.0° |
| N17 | C03 | S09 | 101.3° | 100.9° |
| C03 | N17 | C13 | 115.3° | 110.9° |
| C03 | N17 | H15 | 108.0° | 111.0° |
| C03 | S09 | C10 | 99.1° | 94.9° |
| N17 | C13 | C10 | 114.0° | 112.9° |
| N17 | C13 | C14 | 115.2° | 108.9° |
| N17 | C13 | H14 | 108.3° | 108.7° |
| C13 | N17 | H15 | 108.0° | 111.0° |
| S09 | C10 | C13 | 99.7° | 103.5° |
| S09 | C10 | C11 | 109.0° | 110.6° |
| S09 | C10 | C12 | 110.5° | 110.7° |
| C10 | C13 | C14 | 105.3° | 108.8° |
| C13 | C10 | C11 | 113.5° | 110.7° |
| C13 | C10 | C12 | 112.7° | 110.6° |
| C10 | C13 | H14 | 107.0° | 108.8° |
| C13 | C14 | O15 | 111.3° | 119.9° |
| C13 | C14 | O16 | 118.6° | 120.0° |
| C14 | C13 | H14 | 106.5° | 108.7° |
| C11 | C10 | C12 | 110.9° | 110.6° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C10 | C12 | H11 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| O15 | C14 | O16 | 130.1° | 120.0° |
| C14 | O16 | H17 | 109.5° | 117.0° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H3 | C06 | H4 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H7 | 109.5° | 109.4° |
| H6 | C07 | H7 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | O05 | H3 | 120.9° | 120.0° |
| C07 | C06 | O05 | H4 | 120.9° | 120.0° |
| C07 | C06 | O05 | C04 | 122.7° | 180.0° |
| C07 | C06 | H3 | H4 | 117.2° | 120.0° |
| C06 | C07 | H5 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H7 | 120.0° | 120.1° |
| C06 | O05 | C04 | O08 | 30.3° | 0.0° |
| C06 | O05 | C04 | C03 | 150.3° | 180.0° |
| O05 | C06 | H3 | H4 | 117.2° | 120.0° |
| O05 | C06 | C07 | H5 | 180.0° | 60.0° |
| O05 | C06 | C07 | H6 | 60.0° | 60.0° |
| O05 | C06 | C07 | H7 | 60.0° | 180.0° |
| O05 | C04 | O08 | C03 | 179.4° | 180.0° |
| O05 | C04 | C03 | C02 | 24.3° | 54.3° |
| O05 | C04 | C03 | N17 | 153.2° | 178.5° |
| O05 | C04 | C03 | S09 | 93.2° | 69.9° |
| C04 | O05 | C06 | H3 | 1.8° | 60.1° |
| C04 | O05 | C06 | H4 | 116.4° | 60.0° |
| O08 | C04 | C03 | C02 | 156.3° | 125.7° |
| O08 | C04 | C03 | N17 | 27.4° | 1.5° |
| O08 | C04 | C03 | S09 | 86.2° | 110.1° |
| C04 | C03 | C02 | N17 | 127.7° | 124.2° |
| C04 | C03 | C02 | S09 | 118.7° | 124.3° |
| C04 | C03 | C02 | S01 | 164.2° | 55.8° |
| C04 | C03 | N17 | S09 | 119.0° | 118.0° |
| C04 | C03 | N17 | C13 | 91.0° | 75.5° |
| C04 | C03 | S09 | C10 | 111.7° | 83.3° |
| C04 | C03 | C02 | H1 | 44.4° | 175.8° |
| C04 | C03 | C02 | H2 | 76.0° | 64.2° |
| C04 | C03 | N17 | H15 | 29.9° | 48.5° |
| C03 | C02 | S01 | H1 | 119.8° | 120.0° |
| C03 | C02 | S01 | H2 | 119.8° | 120.0° |
| C02 | C03 | N17 | S09 | 117.9° | 117.9° |
| C02 | C03 | N17 | C13 | 145.9° | 160.4° |
| C02 | C03 | S09 | C10 | 133.1° | 152.6° |
| C03 | C02 | H1 | H2 | 120.6° | 120.0° |
| C02 | C03 | N17 | H15 | 93.2° | 75.7° |
| C03 | C02 | S01 | H18 | 180.0° | 180.0° |
| S01 | C02 | C03 | N17 | 36.5° | 180.0° |
| S01 | C02 | C03 | S09 | 77.1° | 68.5° |
| S01 | C02 | H1 | H2 | 120.6° | 120.0° |
| C03 | N17 | C13 | H15 | 120.9° | 124.0° |
| N17 | C03 | S09 | C10 | 10.0° | 34.6° |
| C03 | N17 | C13 | C10 | 38.7° | 31.8° |
| C03 | N17 | C13 | C14 | 160.7° | 152.7° |
| N17 | C03 | C02 | H1 | 83.3° | 60.0° |
| N17 | C03 | C02 | H2 | 156.3° | 59.9° |
| C03 | N17 | C13 | H14 | 80.3° | 89.0° |
| S09 | C03 | N17 | C13 | 28.0° | 42.5° |
| C03 | S09 | C10 | C13 | 7.8° | 18.4° |
| C03 | S09 | C10 | C11 | 126.9° | 100.2° |
| C03 | S09 | C10 | C12 | 111.0° | 136.9° |
| S09 | C03 | C02 | H1 | 163.1° | 51.5° |
| S09 | C03 | C02 | H2 | 42.7° | 171.5° |
| S09 | C03 | N17 | H15 | 148.9° | 166.4° |
| N17 | C13 | C10 | S09 | 25.7° | 3.8° |
| N17 | C13 | C10 | C14 | 127.3° | 120.9° |
| N17 | C13 | C10 | H14 | 119.7° | 120.8° |
| N17 | C13 | C14 | H14 | 120.1° | 118.3° |
| N17 | C13 | C10 | C11 | 141.4° | 122.3° |
| N17 | C13 | C10 | C12 | 91.4° | 114.8° |
| N17 | C13 | C14 | O15 | 20.1° | 23.4° |
| N17 | C13 | C14 | O16 | 158.3° | 156.6° |
| S09 | C10 | C13 | C11 | 115.7° | 118.5° |
| S09 | C10 | C13 | C12 | 117.1° | 118.6° |
| S09 | C10 | C13 | C14 | 153.0° | 124.8° |
| S09 | C10 | C11 | C12 | 121.8° | 123.0° |
| S09 | C10 | C11 | H8 | 180.0° | 63.8° |
| S09 | C10 | C11 | H9 | 60.0° | 56.3° |
| S09 | C10 | C11 | H10 | 60.0° | 176.3° |
| S09 | C10 | C12 | H11 | 180.0° | 176.3° |
| S09 | C10 | C12 | H12 | 60.0° | 56.3° |
| S09 | C10 | C12 | H13 | 60.0° | 63.7° |
| S09 | C10 | C13 | H14 | 94.0° | 116.9° |
| C10 | C13 | C14 | H14 | 113.4° | 118.3° |
| C13 | C10 | C11 | C12 | 128.0° | 122.9° |
| C10 | C13 | C14 | O15 | 106.5° | 100.0° |
| C10 | C13 | C14 | O16 | 75.1° | 80.0° |
| C13 | C10 | C11 | H8 | 69.9° | 177.8° |
| C13 | C10 | C11 | H9 | 170.1° | 57.8° |
| C13 | C10 | C11 | H10 | 50.1° | 62.2° |
| C13 | C10 | C12 | H11 | 69.4° | 62.2° |
| C13 | C10 | C12 | H12 | 50.6° | 57.8° |
| C13 | C10 | C12 | H13 | 170.6° | 177.8° |
| C10 | C13 | N17 | H15 | 159.6° | 155.8° |
| C14 | C13 | C10 | C11 | 91.3° | 116.7° |
| C14 | C13 | C10 | C12 | 35.9° | 6.2° |
| C13 | C14 | O15 | O16 | 178.2° | 180.0° |
| C14 | C13 | N17 | H15 | 78.4° | 83.3° |
| C13 | C14 | O16 | H17 | 178.1° | 180.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 119.9° |
| C10 | C11 | H9 | H10 | 120.0° | 119.9° |
| C11 | C10 | C12 | H11 | 59.0° | 60.7° |
| C11 | C10 | C12 | H12 | 179.0° | 179.3° |
| C11 | C10 | C12 | H13 | 61.0° | 59.2° |
| C11 | C10 | C13 | H14 | 21.7° | 1.6° |
| C12 | C10 | C11 | H8 | 58.2° | 59.2° |
| C12 | C10 | C11 | H9 | 61.8° | 179.3° |
| C12 | C10 | C11 | H10 | 178.1° | 60.7° |
| C10 | C12 | H11 | H12 | 120.0° | 120.0° |
| C10 | C12 | H11 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C10 | C13 | H14 | 148.9° | 124.5° |
| O15 | C14 | C13 | H14 | 140.2° | 141.6° |
| O15 | C14 | O16 | H17 | 0.0° | 0.0° |
| O16 | C14 | C13 | H14 | 38.3° | 38.4° |
| H1 | C02 | S01 | H18 | 60.2° | 60.0° |
| H2 | C02 | S01 | H18 | 60.2° | 60.0° |
| H3 | C06 | C07 | H5 | 59.1° | 60.0° |
| H3 | C06 | C07 | H6 | 60.9° | 180.0° |
| H3 | C06 | C07 | H7 | 179.1° | 60.0° |
| H4 | C06 | C07 | H5 | 59.1° | 180.0° |
| H4 | C06 | C07 | H6 | 179.1° | 60.0° |
| H4 | C06 | C07 | H7 | 60.9° | 60.0° |
| H5 | C07 | H6 | H7 | 120.0° | 119.9° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C13 | N17 | H15 | 40.6° | 35.0° |
