QT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C13 | sing | 1.56Å | 1.56Å | |
| C10 | S09 | sing | 1.84Å | 1.86Å | |
| C14 | C13 | sing | 1.51Å | 1.58Å | |
| C14 | O16 | sing | 1.34Å | 1.25Å | |
| C13 | N17 | sing | 1.46Å | 1.47Å | |
| S09 | C03 | sing | 1.83Å | 1.88Å | |
| S01 | C02 | sing | 1.81Å | 1.82Å | |
| N17 | C03 | sing | 1.47Å | 1.50Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | O05 | sing | 1.34Å | 1.36Å | |
| C04 | O08 | doub | 1.21Å | 1.21Å | |
| O05 | C06 | sing | 1.45Å | 1.42Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | 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) |
| C11 | C10 | C12 | 108.1° | 111.1° |
| C11 | C10 | C13 | 113.6° | 111.3° |
| C11 | C10 | S09 | 107.0° | 111.4° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| O15 | C14 | C13 | 112.6° | 120.0° |
| O15 | C14 | O16 | 129.3° | 120.0° |
| C12 | C10 | C13 | 115.7° | 111.4° |
| C12 | C10 | S09 | 109.0° | 111.3° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.4° | 109.5° |
| C10 | C12 | H11 | 109.5° | 109.4° |
| C13 | C10 | S09 | 103.0° | 99.9° |
| C10 | C13 | C14 | 113.6° | 109.5° |
| C10 | C13 | N17 | 111.8° | 109.4° |
| C10 | C13 | H14 | 107.5° | 109.5° |
| C10 | S09 | C03 | 94.5° | 94.9° |
| C13 | C14 | O16 | 118.2° | 120.0° |
| C14 | C13 | N17 | 107.9° | 109.5° |
| C14 | C13 | H14 | 107.3° | 109.4° |
| C14 | O16 | H17 | 109.5° | 117.0° |
| C13 | N17 | C03 | 111.8° | 114.8° |
| N17 | C13 | H14 | 108.6° | 109.5° |
| C13 | N17 | H15 | 108.9° | 111.0° |
| S09 | C03 | N17 | 107.2° | 105.1° |
| S09 | C03 | C02 | 109.7° | 110.3° |
| S09 | C03 | C04 | 111.7° | 110.4° |
| S01 | C02 | C03 | 116.0° | 109.5° |
| S01 | C02 | H2 | 107.8° | 109.5° |
| S01 | C02 | H1 | 107.8° | 109.4° |
| C02 | S01 | H18 | 102.0° | 103.0° |
| N17 | C03 | C02 | 112.6° | 110.3° |
| N17 | C03 | C04 | 112.9° | 110.3° |
| C03 | N17 | H15 | 108.9° | 111.0° |
| C02 | C03 | C04 | 102.8° | 110.3° |
| C03 | C02 | H2 | 107.8° | 109.4° |
| C03 | C02 | H1 | 107.8° | 109.5° |
| C03 | C04 | O05 | 112.8° | 120.0° |
| C03 | C04 | O08 | 127.5° | 120.1° |
| O05 | C04 | O08 | 119.7° | 120.0° |
| C04 | O05 | C06 | 116.0° | 117.0° |
| O05 | C06 | C07 | 108.4° | 109.5° |
| O05 | C06 | H4 | 109.7° | 109.5° |
| O05 | C06 | H3 | 109.7° | 109.5° |
| C07 | C06 | H4 | 109.7° | 109.5° |
| C07 | C06 | H3 | 109.7° | 109.4° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.4° | 109.4° |
| H2 | C02 | H1 | 109.5° | 109.5° |
| H4 | C06 | H3 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.4° | 109.5° |
| H6 | C07 | H5 | 109.5° | 109.5° |
| H7 | C07 | H5 | 109.5° | 109.5° |
| H10 | C11 | H8 | 109.5° | 109.5° |
| H10 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H9 | 109.4° | 109.4° |
| H13 | C12 | H12 | 109.5° | 109.5° |
| H13 | C12 | H11 | 109.5° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C12 | C13 | 128.6° | 124.7° |
| C11 | C10 | C12 | S09 | 115.9° | 124.8° |
| C11 | C10 | C13 | S09 | 115.3° | 117.8° |
| C11 | C10 | C13 | C14 | 87.4° | 81.8° |
| C11 | C10 | C13 | N17 | 150.2° | 158.1° |
| C11 | C10 | S09 | C03 | 140.1° | 150.9° |
| C10 | C11 | H10 | H8 | 120.0° | 120.0° |
| C10 | C11 | H10 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C10 | C12 | H13 | 180.0° | 64.7° |
| C11 | C10 | C12 | H12 | 60.0° | 55.3° |
| C11 | C10 | C12 | H11 | 60.0° | 175.2° |
| C11 | C10 | C13 | H14 | 31.1° | 38.1° |
| O15 | C14 | C13 | C10 | 77.6° | 100.0° |
| O15 | C14 | C13 | O16 | 179.5° | 179.9° |
| O15 | C14 | C13 | N17 | 157.9° | 20.0° |
| O15 | C14 | C13 | H14 | 41.1° | 140.0° |
| O15 | C14 | O16 | H17 | 0.0° | 0.1° |
| C12 | C10 | C13 | S09 | 118.8° | 117.6° |
| C12 | C10 | C13 | C14 | 38.5° | 42.8° |
| C12 | C10 | C13 | N17 | 83.9° | 77.3° |
| C12 | C10 | S09 | C03 | 103.3° | 84.5° |
| C12 | C10 | C11 | H10 | 180.0° | 60.7° |
| C12 | C10 | C11 | H8 | 60.0° | 179.3° |
| C12 | C10 | C11 | H9 | 60.0° | 59.3° |
| C10 | C12 | H13 | H12 | 120.0° | 120.0° |
| C10 | C12 | H13 | H11 | 120.0° | 119.9° |
| C10 | C12 | H12 | H11 | 120.0° | 119.9° |
| C12 | C10 | C13 | H14 | 157.0° | 162.7° |
| C10 | C13 | C14 | N17 | 124.5° | 120.0° |
| C10 | C13 | C14 | H14 | 118.7° | 120.0° |
| C10 | C13 | C14 | O16 | 102.9° | 80.0° |
| C10 | C13 | N17 | H14 | 118.5° | 120.0° |
| C13 | C10 | S09 | C03 | 20.1° | 33.2° |
| C10 | C13 | N17 | C03 | 36.0° | 30.6° |
| C13 | C10 | C11 | H10 | 50.2° | 64.0° |
| C13 | C10 | C11 | H8 | 170.2° | 56.0° |
| C13 | C10 | C11 | H9 | 69.8° | 176.0° |
| C13 | C10 | C12 | H13 | 51.4° | 60.0° |
| C13 | C10 | C12 | H12 | 68.6° | 180.0° |
| C13 | C10 | C12 | H11 | 171.4° | 60.0° |
| C10 | C13 | N17 | H15 | 156.3° | 157.6° |
| S09 | C10 | C13 | C14 | 157.3° | 160.4° |
| S09 | C10 | C13 | N17 | 34.9° | 40.4° |
| C10 | S09 | C03 | N17 | 2.3° | 18.5° |
| C10 | S09 | C03 | C02 | 124.8° | 137.5° |
| C10 | S09 | C03 | C04 | 121.8° | 100.4° |
| S09 | C10 | C11 | H10 | 62.8° | 174.6° |
| S09 | C10 | C11 | H8 | 57.3° | 54.5° |
| S09 | C10 | C11 | H9 | 177.2° | 65.4° |
| S09 | C10 | C12 | H13 | 64.1° | 170.4° |
| S09 | C10 | C12 | H12 | 175.9° | 69.5° |
| S09 | C10 | C12 | H11 | 56.0° | 50.4° |
| S09 | C10 | C13 | H14 | 84.2° | 79.7° |
| C14 | C13 | N17 | H14 | 115.9° | 120.0° |
| C14 | C13 | N17 | C03 | 161.6° | 150.7° |
| C14 | C13 | N17 | H15 | 78.1° | 82.4° |
| C13 | C14 | O16 | H17 | 179.4° | 179.9° |
| O16 | C14 | C13 | N17 | 21.7° | 160.0° |
| O16 | C14 | C13 | H14 | 138.5° | 39.9° |
| C13 | N17 | C03 | S09 | 18.2° | 4.0° |
| C13 | N17 | C03 | H15 | 120.3° | 126.9° |
| C13 | N17 | C03 | C02 | 102.5° | 114.9° |
| C13 | N17 | C03 | C04 | 141.7° | 122.9° |
| S09 | C03 | C02 | S01 | 55.0° | 62.9° |
| S09 | C03 | N17 | C02 | 120.7° | 118.9° |
| S09 | C03 | N17 | C04 | 123.4° | 118.9° |
| S09 | C03 | C02 | C04 | 119.0° | 122.2° |
| S09 | C03 | C04 | O05 | 92.3° | 67.8° |
| S09 | C03 | C04 | O08 | 89.2° | 112.1° |
| S09 | C03 | C02 | H2 | 66.0° | 57.1° |
| S09 | C03 | C02 | H1 | 175.9° | 177.2° |
| S09 | C03 | N17 | H15 | 138.6° | 130.9° |
| S01 | C02 | C03 | N17 | 64.3° | 178.5° |
| S01 | C02 | C03 | H2 | 120.9° | 120.0° |
| S01 | C02 | C03 | H1 | 120.9° | 120.0° |
| S01 | C02 | C03 | C04 | 174.0° | 59.3° |
| S01 | C02 | H2 | H1 | 117.0° | 120.0° |
| N17 | C03 | C02 | C04 | 121.8° | 122.1° |
| N17 | C03 | C04 | O05 | 28.6° | 176.5° |
| N17 | C03 | C04 | O08 | 149.9° | 3.6° |
| N17 | C03 | C02 | H2 | 174.8° | 58.6° |
| N17 | C03 | C02 | H1 | 56.7° | 61.5° |
| C03 | N17 | C13 | H14 | 82.5° | 89.4° |
| C02 | C03 | C04 | O05 | 150.1° | 54.3° |
| C02 | C03 | C04 | O08 | 28.3° | 125.7° |
| C03 | C02 | H2 | H1 | 117.0° | 120.0° |
| C02 | C03 | N17 | H15 | 17.9° | 12.0° |
| C03 | C02 | S01 | H18 | 180.0° | 180.0° |
| C03 | C04 | O05 | O08 | 178.6° | 180.0° |
| C03 | C04 | O05 | C06 | 158.8° | 180.0° |
| C04 | C03 | C02 | H2 | 53.0° | 179.3° |
| C04 | C03 | C02 | H1 | 65.1° | 60.7° |
| C04 | C03 | N17 | H15 | 98.0° | 110.1° |
| C04 | O05 | C06 | C07 | 92.1° | 180.0° |
| C04 | O05 | C06 | H4 | 148.1° | 60.0° |
| C04 | O05 | C06 | H3 | 27.8° | 60.1° |
| O08 | C04 | O05 | C06 | 22.7° | 0.0° |
| O05 | C06 | C07 | H4 | 119.8° | 120.0° |
| O05 | C06 | C07 | H3 | 119.8° | 120.0° |
| O05 | C06 | H4 | H3 | 120.5° | 120.0° |
| O05 | C06 | C07 | H6 | 180.0° | 60.0° |
| O05 | C06 | C07 | H7 | 60.0° | 60.0° |
| O05 | C06 | C07 | H5 | 60.0° | 180.0° |
| C07 | C06 | H4 | H3 | 120.5° | 119.9° |
| C06 | C07 | H6 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H5 | 120.0° | 119.9° |
| C06 | C07 | H7 | H5 | 120.0° | 120.0° |
| H2 | C02 | S01 | H18 | 59.1° | 60.0° |
| H1 | C02 | S01 | H18 | 59.1° | 60.0° |
| H4 | C06 | C07 | H6 | 60.2° | 60.0° |
| H4 | C06 | C07 | H7 | 179.8° | 180.0° |
| H4 | C06 | C07 | H5 | 59.8° | 60.0° |
| H3 | C06 | C07 | H6 | 60.1° | 180.0° |
| H3 | C06 | C07 | H7 | 59.9° | 60.0° |
| H3 | C06 | C07 | H5 | 179.9° | 60.0° |
| H6 | C07 | H7 | H5 | 120.0° | 120.0° |
| H10 | C11 | H8 | H9 | 119.9° | 119.9° |
| H13 | C12 | H12 | H11 | 120.0° | 120.1° |
| H14 | C13 | N17 | H15 | 37.8° | 37.6° |
