QGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | doub | 1.60Å | 1.61Å | |
| C01 | N03 | sing | 1.35Å | 1.42Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| N03 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S02 | C01 | N03 | 119.3° | 120.0° |
| S02 | C01 | H7 | 120.4° | 120.0° |
| C01 | N03 | C04 | 109.8° | 120.0° |
| N03 | C01 | H7 | 120.3° | 120.0° |
| C01 | N03 | H29 | 125.1° | 120.0° |
| N03 | C04 | C05 | 110.8° | 109.5° |
| N03 | C04 | H8 | 109.2° | 109.5° |
| N03 | C04 | H9 | 109.2° | 109.5° |
| C04 | N03 | H29 | 125.1° | 120.0° |
| C04 | C05 | C06 | 108.0° | 109.5° |
| C05 | C04 | H8 | 109.1° | 109.5° |
| C05 | C04 | H9 | 109.1° | 109.5° |
| C04 | C05 | H10 | 109.9° | 109.4° |
| C04 | C05 | H11 | 109.8° | 109.5° |
| C05 | C06 | C07 | 114.7° | 109.5° |
| C06 | C05 | H10 | 109.8° | 109.4° |
| C06 | C05 | H11 | 109.8° | 109.5° |
| C05 | C06 | H12 | 108.1° | 109.4° |
| C05 | C06 | H13 | 108.2° | 109.4° |
| C06 | C07 | C08 | 110.9° | 109.5° |
| C07 | C06 | H12 | 108.2° | 109.5° |
| C07 | C06 | H13 | 108.1° | 109.5° |
| C06 | C07 | H14 | 109.1° | 109.5° |
| C06 | C07 | H15 | 109.1° | 109.5° |
| C07 | C08 | C09 | 111.9° | 109.5° |
| C08 | C07 | H14 | 109.1° | 109.4° |
| C08 | C07 | H15 | 109.1° | 109.4° |
| C07 | C08 | H16 | 108.9° | 109.5° |
| C07 | C08 | H17 | 108.9° | 109.5° |
| C08 | C09 | C10 | 114.2° | 109.5° |
| C09 | C08 | H16 | 108.9° | 109.5° |
| C09 | C08 | H17 | 108.9° | 109.5° |
| C08 | C09 | H18 | 108.3° | 109.5° |
| C08 | C09 | H19 | 108.3° | 109.5° |
| C09 | C10 | C11 | 111.1° | 109.5° |
| C09 | C10 | H1 | 109.1° | 109.5° |
| C09 | C10 | H2 | 109.1° | 109.5° |
| C10 | C09 | H18 | 108.3° | 109.4° |
| C10 | C09 | H19 | 108.3° | 109.4° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H1 | 109.1° | 109.5° |
| C11 | C10 | H2 | 109.1° | 109.5° |
| C10 | C11 | H5 | 108.7° | 109.4° |
| C10 | C11 | H6 | 108.6° | 109.5° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C11 | C12 | H3 | 108.7° | 109.5° |
| C11 | C12 | H4 | 108.7° | 109.5° |
| C12 | C11 | H5 | 108.7° | 109.4° |
| C12 | C11 | H6 | 108.7° | 109.5° |
| C12 | C13 | C14 | 113.2° | 109.5° |
| C13 | C12 | H3 | 108.7° | 109.5° |
| C13 | C12 | H4 | 108.7° | 109.4° |
| C12 | C13 | H20 | 108.5° | 109.5° |
| C12 | C13 | H21 | 108.5° | 109.4° |
| C13 | C14 | C15 | 111.1° | 109.5° |
| C14 | C13 | H20 | 108.5° | 109.5° |
| C14 | C13 | H21 | 108.6° | 109.5° |
| C13 | C14 | H22 | 109.0° | 109.5° |
| C13 | C14 | H23 | 109.1° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C15 | C14 | H22 | 109.1° | 109.4° |
| C15 | C14 | H23 | 109.1° | 109.5° |
| C14 | C15 | H24 | 108.7° | 109.4° |
| C14 | C15 | H25 | 108.8° | 109.5° |
| C16 | C15 | H24 | 108.8° | 109.5° |
| C16 | C15 | H25 | 108.7° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.5° |
| C15 | C16 | H28 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.4° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| H26 | C16 | H28 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S02 | C01 | N03 | H7 | 180.0° | 180.0° |
| S02 | C01 | N03 | C04 | 32.1° | 0.0° |
| S02 | C01 | N03 | H29 | 147.9° | 180.0° |
| C01 | N03 | C04 | H29 | 180.0° | 180.0° |
| C01 | N03 | C04 | C05 | 126.1° | 180.0° |
| C01 | N03 | C04 | H8 | 113.7° | 60.0° |
| C01 | N03 | C04 | H9 | 5.9° | 60.0° |
| N03 | C04 | C05 | H8 | 120.2° | 120.0° |
| N03 | C04 | C05 | H9 | 120.2° | 120.0° |
| N03 | C04 | C05 | C06 | 173.4° | 180.0° |
| C04 | N03 | C01 | H7 | 147.9° | 180.0° |
| N03 | C04 | H8 | H9 | 119.4° | 120.0° |
| N03 | C04 | C05 | H10 | 53.6° | 60.1° |
| N03 | C04 | C05 | H11 | 66.8° | 59.9° |
| C04 | C05 | C06 | H10 | 119.8° | 119.9° |
| C04 | C05 | C06 | H11 | 119.8° | 120.0° |
| C04 | C05 | C06 | C07 | 170.4° | 180.0° |
| C05 | C04 | H8 | H9 | 119.4° | 120.0° |
| C04 | C05 | H10 | H11 | 120.7° | 120.0° |
| C04 | C05 | C06 | H12 | 49.7° | 60.0° |
| C04 | C05 | C06 | H13 | 68.8° | 60.0° |
| C05 | C04 | N03 | H29 | 53.9° | 0.0° |
| C05 | C06 | C07 | H12 | 120.7° | 120.0° |
| C05 | C06 | C07 | H13 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 165.4° | 180.0° |
| C06 | C05 | C04 | H8 | 66.4° | 60.0° |
| C06 | C05 | C04 | H9 | 53.2° | 60.0° |
| C06 | C05 | H10 | H11 | 120.7° | 120.0° |
| C05 | C06 | H12 | H13 | 117.7° | 119.9° |
| C05 | C06 | C07 | H14 | 45.2° | 60.0° |
| C05 | C06 | C07 | H15 | 74.4° | 60.0° |
| C06 | C07 | C08 | H14 | 120.2° | 120.0° |
| C06 | C07 | C08 | H15 | 120.2° | 120.0° |
| C06 | C07 | C08 | C09 | 115.7° | 180.0° |
| C07 | C06 | C05 | H10 | 69.8° | 60.0° |
| C07 | C06 | C05 | H11 | 50.7° | 60.0° |
| C07 | C06 | H12 | H13 | 117.6° | 120.0° |
| C06 | C07 | H14 | H15 | 119.3° | 120.1° |
| C06 | C07 | C08 | H16 | 124.0° | 60.0° |
| C06 | C07 | C08 | H17 | 4.7° | 60.0° |
| C07 | C08 | C09 | H16 | 120.4° | 120.0° |
| C07 | C08 | C09 | H17 | 120.4° | 120.1° |
| C07 | C08 | C09 | C10 | 171.7° | 180.0° |
| C08 | C07 | C06 | H12 | 73.8° | 60.0° |
| C08 | C07 | C06 | H13 | 44.6° | 60.0° |
| C08 | C07 | H14 | H15 | 119.4° | 119.9° |
| C07 | C08 | H16 | H17 | 118.9° | 120.0° |
| C07 | C08 | C09 | H18 | 51.0° | 60.0° |
| C07 | C08 | C09 | H19 | 67.6° | 60.0° |
| C08 | C09 | C10 | H18 | 120.7° | 120.0° |
| C08 | C09 | C10 | H19 | 120.7° | 120.0° |
| C08 | C09 | C10 | C11 | 158.7° | 180.0° |
| C08 | C09 | C10 | H1 | 81.1° | 60.0° |
| C08 | C09 | C10 | H2 | 38.4° | 60.0° |
| C09 | C08 | C07 | H14 | 4.5° | 60.0° |
| C09 | C08 | C07 | H15 | 124.2° | 60.0° |
| C09 | C08 | H16 | H17 | 118.9° | 120.0° |
| C08 | C09 | H18 | H19 | 117.8° | 120.0° |
| C09 | C10 | C11 | H1 | 120.3° | 120.0° |
| C09 | C10 | C11 | H2 | 120.3° | 120.0° |
| C09 | C10 | C11 | C12 | 156.7° | 180.0° |
| C09 | C10 | H1 | H2 | 119.2° | 120.0° |
| C09 | C10 | C11 | H5 | 82.8° | 60.0° |
| C09 | C10 | C11 | H6 | 36.3° | 59.9° |
| C10 | C09 | C08 | H16 | 67.9° | 60.0° |
| C10 | C09 | C08 | H17 | 51.4° | 59.9° |
| C10 | C09 | H18 | H19 | 117.8° | 119.9° |
| C10 | C11 | C12 | H5 | 120.5° | 119.9° |
| C10 | C11 | C12 | H6 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 176.2° | 180.0° |
| C11 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | C11 | C12 | H3 | 63.4° | 60.0° |
| C10 | C11 | C12 | H4 | 55.7° | 60.0° |
| C10 | C11 | H5 | H6 | 118.5° | 120.0° |
| C11 | C10 | C09 | H18 | 38.0° | 60.0° |
| C11 | C10 | C09 | H19 | 80.7° | 60.0° |
| C11 | C12 | C13 | H3 | 120.5° | 120.0° |
| C11 | C12 | C13 | H4 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 152.2° | 180.0° |
| C12 | C11 | C10 | H1 | 36.5° | 60.0° |
| C12 | C11 | C10 | H2 | 83.0° | 60.0° |
| C11 | C12 | H3 | H4 | 118.6° | 120.0° |
| C12 | C11 | H5 | H6 | 118.6° | 120.0° |
| C11 | C12 | C13 | H20 | 87.3° | 60.0° |
| C11 | C12 | C13 | H21 | 31.6° | 60.0° |
| C12 | C13 | C14 | H20 | 120.5° | 120.0° |
| C12 | C13 | C14 | H21 | 120.6° | 120.0° |
| C12 | C13 | C14 | C15 | 152.9° | 180.0° |
| C13 | C12 | H3 | H4 | 118.6° | 119.9° |
| C13 | C12 | C11 | H5 | 55.7° | 60.0° |
| C13 | C12 | C11 | H6 | 63.4° | 60.0° |
| C12 | C13 | H20 | H21 | 118.3° | 120.0° |
| C12 | C13 | C14 | H22 | 32.7° | 60.0° |
| C12 | C13 | C14 | H23 | 86.8° | 60.0° |
| C13 | C14 | C15 | H22 | 120.2° | 120.0° |
| C13 | C14 | C15 | H23 | 120.3° | 120.1° |
| C13 | C14 | C15 | C16 | 174.8° | 180.0° |
| C14 | C13 | C12 | H3 | 31.7° | 60.0° |
| C14 | C13 | C12 | H4 | 87.4° | 60.0° |
| C14 | C13 | H20 | H21 | 118.3° | 120.0° |
| C13 | C14 | H22 | H23 | 119.3° | 120.0° |
| C13 | C14 | C15 | H24 | 54.4° | 60.0° |
| C13 | C14 | C15 | H25 | 64.7° | 60.0° |
| C14 | C15 | C16 | H24 | 120.4° | 120.0° |
| C14 | C15 | C16 | H25 | 120.4° | 120.0° |
| C15 | C14 | C13 | H20 | 86.5° | 60.0° |
| C15 | C14 | C13 | H21 | 32.4° | 60.0° |
| C15 | C14 | H22 | H23 | 119.3° | 120.0° |
| C14 | C15 | H24 | H25 | 118.7° | 120.0° |
| C14 | C15 | C16 | H26 | 180.0° | 180.0° |
| C14 | C15 | C16 | H27 | 60.0° | 60.0° |
| C14 | C15 | C16 | H28 | 60.0° | 60.0° |
| C16 | C15 | C14 | H22 | 64.9° | 60.0° |
| C16 | C15 | C14 | H23 | 54.6° | 59.9° |
| C16 | C15 | H24 | H25 | 118.7° | 120.0° |
| C15 | C16 | H26 | H27 | 120.0° | 120.0° |
| C15 | C16 | H26 | H28 | 120.0° | 120.0° |
| C15 | C16 | H27 | H28 | 120.0° | 120.0° |
| H1 | C10 | C11 | H5 | 157.0° | 60.0° |
| H1 | C10 | C11 | H6 | 84.0° | 180.0° |
| H1 | C10 | C09 | H18 | 158.2° | 180.0° |
| H1 | C10 | C09 | H19 | 39.6° | 60.0° |
| H2 | C10 | C11 | H5 | 37.5° | 179.9° |
| H2 | C10 | C11 | H6 | 156.5° | 60.1° |
| H2 | C10 | C09 | H18 | 82.3° | 60.1° |
| H2 | C10 | C09 | H19 | 159.1° | 180.0° |
| H3 | C12 | C11 | H5 | 176.1° | 179.9° |
| H3 | C12 | C11 | H6 | 57.0° | 60.1° |
| H3 | C12 | C13 | H20 | 152.3° | 180.0° |
| H3 | C12 | C13 | H21 | 88.9° | 60.0° |
| H4 | C12 | C11 | H5 | 64.8° | 60.0° |
| H4 | C12 | C11 | H6 | 176.1° | 180.0° |
| H4 | C12 | C13 | H20 | 33.2° | 60.0° |
| H4 | C12 | C13 | H21 | 152.1° | 180.0° |
| H7 | C01 | N03 | H29 | 32.1° | 0.0° |
| H8 | C04 | C05 | H10 | 173.9° | 60.0° |
| H8 | C04 | C05 | H11 | 53.4° | 180.0° |
| H8 | C04 | N03 | H29 | 66.3° | 120.0° |
| H9 | C04 | C05 | H10 | 66.6° | 179.9° |
| H9 | C04 | C05 | H11 | 173.0° | 60.1° |
| H9 | C04 | N03 | H29 | 174.1° | 120.0° |
| H10 | C05 | C06 | H12 | 169.5° | 179.9° |
| H10 | C05 | C06 | H13 | 51.0° | 60.0° |
| H11 | C05 | C06 | H12 | 70.1° | 60.1° |
| H11 | C05 | C06 | H13 | 171.4° | 180.0° |
| H12 | C06 | C07 | H14 | 165.9° | 180.0° |
| H12 | C06 | C07 | H15 | 46.3° | 60.0° |
| H13 | C06 | C07 | H14 | 75.6° | 59.9° |
| H13 | C06 | C07 | H15 | 164.8° | 180.0° |
| H14 | C07 | C08 | H16 | 115.8° | 180.0° |
| H14 | C07 | C08 | H17 | 124.9° | 60.0° |
| H15 | C07 | C08 | H16 | 3.8° | 60.1° |
| H15 | C07 | C08 | H17 | 115.5° | 180.0° |
| H16 | C08 | C09 | H18 | 171.3° | 60.0° |
| H16 | C08 | C09 | H19 | 52.8° | 179.9° |
| H17 | C08 | C09 | H18 | 69.4° | 179.9° |
| H17 | C08 | C09 | H19 | 172.0° | 60.0° |
| H20 | C13 | C14 | H22 | 153.2° | 180.0° |
| H20 | C13 | C14 | H23 | 33.7° | 60.0° |
| H21 | C13 | C14 | H22 | 87.9° | 60.0° |
| H21 | C13 | C14 | H23 | 152.6° | 180.0° |
| H22 | C14 | C15 | H24 | 174.6° | 180.0° |
| H22 | C14 | C15 | H25 | 55.5° | 60.0° |
| H23 | C14 | C15 | H24 | 65.9° | 60.0° |
| H23 | C14 | C15 | H25 | 175.0° | 180.0° |
| H24 | C15 | C16 | H26 | 59.6° | 60.0° |
| H24 | C15 | C16 | H27 | 179.6° | 180.0° |
| H24 | C15 | C16 | H28 | 60.5° | 60.0° |
| H25 | C15 | C16 | H26 | 59.6° | 60.0° |
| H25 | C15 | C16 | H27 | 60.5° | 60.0° |
| H25 | C15 | C16 | H28 | 179.6° | 180.0° |
| H26 | C16 | H27 | H28 | 120.0° | 119.9° |
