ZS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | doub | 1.21Å | 1.26Å | |
| C03 | S01 | sing | 1.84Å | 1.74Å | |
| C03 | C02 | sing | 1.54Å | 1.55Å | |
| S01 | C04 | sing | 1.84Å | 1.70Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C01 | O01 | sing | 1.34Å | 1.28Å | |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | N01 | sing | 1.47Å | 1.55Å | |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | N01 | sing | 1.48Å | 1.44Å | |
| C04 | C05 | sing | 1.54Å | 1.60Å | |
| N01 | C07 | sing | 1.36Å | 1.35Å | |
| C07 | O03 | doub | 1.21Å | 1.18Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | sing | 1.55Å | 1.62Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | C02 | 119.9° | 120.0° |
| O02 | C01 | O01 | 118.0° | 119.9° |
| S01 | C03 | C02 | 105.9° | 101.6° |
| C03 | S01 | C04 | 105.0° | 93.2° |
| S01 | C03 | H3 | 110.4° | 111.0° |
| S01 | C03 | H4 | 110.4° | 111.0° |
| C03 | C02 | C01 | 114.2° | 108.7° |
| C03 | C02 | N01 | 104.7° | 113.7° |
| C03 | C02 | H2 | 107.9° | 108.5° |
| C02 | C03 | H3 | 110.4° | 111.0° |
| C02 | C03 | H4 | 110.4° | 111.0° |
| S01 | C04 | C08 | 93.2° | 113.3° |
| S01 | C04 | N01 | 100.9° | 102.2° |
| S01 | C04 | C05 | 137.3° | 110.3° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | C09 | 119.0° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C02 | C01 | O01 | 122.0° | 120.0° |
| C01 | C02 | N01 | 113.2° | 108.6° |
| C01 | C02 | H2 | 108.6° | 108.6° |
| C01 | O01 | H13 | 109.5° | 117.0° |
| C10 | C09 | C08 | 122.4° | 120.0° |
| C10 | C09 | H9 | 118.8° | 120.0° |
| C09 | C10 | H10 | 120.5° | 120.0° |
| C12 | C13 | C08 | 119.9° | 120.0° |
| C12 | C13 | H1 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C02 | N01 | C04 | 121.8° | 112.8° |
| C02 | N01 | C07 | 119.5° | 138.9° |
| N01 | C02 | H2 | 107.9° | 108.7° |
| C09 | C08 | C13 | 117.9° | 120.0° |
| C09 | C08 | C04 | 117.0° | 120.0° |
| C08 | C09 | H9 | 118.8° | 120.0° |
| C13 | C08 | C04 | 125.1° | 120.0° |
| C08 | C13 | H1 | 120.0° | 120.0° |
| C08 | C04 | N01 | 130.5° | 112.9° |
| C08 | C04 | C05 | 102.7° | 112.7° |
| N01 | C04 | C05 | 98.2° | 104.7° |
| C04 | N01 | C07 | 118.6° | 108.3° |
| C04 | C05 | C06 | 99.5° | 100.6° |
| C04 | C05 | H5 | 111.9° | 111.2° |
| C04 | C05 | H6 | 111.9° | 111.1° |
| N01 | C07 | O03 | 123.5° | 124.8° |
| N01 | C07 | C06 | 105.5° | 110.5° |
| O03 | C07 | C06 | 131.0° | 124.7° |
| C07 | C06 | C05 | 101.3° | 104.4° |
| C07 | C06 | H7 | 111.5° | 110.5° |
| C07 | C06 | H8 | 111.5° | 110.5° |
| C06 | C05 | H5 | 111.9° | 111.2° |
| C06 | C05 | H6 | 111.9° | 111.2° |
| C05 | C06 | H7 | 111.5° | 110.4° |
| C05 | C06 | H8 | 111.5° | 110.4° |
| H3 | C03 | H4 | 109.5° | 110.9° |
| H5 | C05 | H6 | 109.5° | 111.1° |
| H7 | C06 | H8 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | C02 | C03 | 62.2° | 124.1° |
| O02 | C01 | C02 | O01 | 178.3° | 180.0° |
| O02 | C01 | C02 | N01 | 178.1° | 0.0° |
| O02 | C01 | C02 | H2 | 58.3° | 118.1° |
| O02 | C01 | O01 | H13 | 0.0° | 0.0° |
| S01 | C03 | C02 | H3 | 119.4° | 118.1° |
| S01 | C03 | C02 | H4 | 119.4° | 118.1° |
| S01 | C03 | C02 | C01 | 123.7° | 138.9° |
| S01 | C03 | C02 | N01 | 0.7° | 17.8° |
| C03 | S01 | C04 | C08 | 120.6° | 83.7° |
| C03 | S01 | C04 | N01 | 11.7° | 38.0° |
| C03 | S01 | C04 | C05 | 126.7° | 149.0° |
| S01 | C03 | C02 | H2 | 115.4° | 103.3° |
| S01 | C03 | H3 | H4 | 121.6° | 123.9° |
| C02 | C03 | S01 | C04 | 6.7° | 31.9° |
| C03 | C02 | C01 | N01 | 119.7° | 124.1° |
| C03 | C02 | C01 | H2 | 120.5° | 117.8° |
| C03 | C02 | C01 | O01 | 119.5° | 55.8° |
| C03 | C02 | N01 | H2 | 114.7° | 120.9° |
| C03 | C02 | N01 | C04 | 10.6° | 10.3° |
| C03 | C02 | N01 | C07 | 173.2° | 167.0° |
| C02 | C03 | H3 | H4 | 121.7° | 123.9° |
| S01 | C04 | N01 | C02 | 14.4° | 33.1° |
| S01 | C04 | C08 | C09 | 110.8° | 140.6° |
| S01 | C04 | C08 | C13 | 72.0° | 39.5° |
| S01 | C04 | C08 | N01 | 107.3° | 115.5° |
| S01 | C04 | C08 | C05 | 140.1° | 126.0° |
| S01 | C04 | N01 | C05 | 141.6° | 115.0° |
| S01 | C04 | N01 | C07 | 169.3° | 145.0° |
| S01 | C04 | C05 | C06 | 153.4° | 142.6° |
| C04 | S01 | C03 | H3 | 126.2° | 86.1° |
| C04 | S01 | C03 | H4 | 112.7° | 150.0° |
| S01 | C04 | C05 | H5 | 88.2° | 99.6° |
| S01 | C04 | C05 | H6 | 35.1° | 24.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C09 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.6° |
| C11 | C10 | C09 | C08 | 0.9° | 0.0° |
| C11 | C10 | C09 | H9 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 178.7° | 180.0° |
| C12 | C11 | C10 | C09 | 0.9° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.4° |
| C11 | C12 | C13 | C08 | 1.6° | 0.7° |
| C11 | C12 | C13 | H1 | 178.4° | 179.7° |
| C12 | C11 | C10 | H10 | 179.1° | 179.7° |
| C01 | C02 | N01 | H2 | 120.2° | 118.0° |
| C01 | C02 | N01 | C04 | 114.5° | 110.8° |
| C01 | C02 | N01 | C07 | 61.8° | 71.9° |
| C01 | C02 | C03 | H3 | 116.9° | 20.8° |
| C01 | C02 | C03 | H4 | 4.3° | 103.1° |
| C02 | C01 | O01 | H13 | 178.3° | 180.0° |
| O01 | C01 | C02 | N01 | 0.2° | 180.0° |
| O01 | C01 | C02 | H2 | 120.0° | 62.0° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 1.2° | 0.1° |
| C10 | C09 | C08 | C04 | 178.7° | 180.0° |
| C09 | C10 | C11 | H11 | 179.2° | 180.0° |
| C12 | C13 | C08 | C09 | 1.5° | 0.4° |
| C12 | C13 | C08 | H1 | 180.0° | 179.6° |
| C12 | C13 | C08 | C04 | 178.8° | 179.7° |
| C13 | C12 | C11 | H11 | 178.8° | 179.6° |
| C02 | N01 | C04 | C08 | 89.4° | 88.8° |
| C02 | N01 | C04 | C07 | 176.3° | 178.2° |
| C02 | N01 | C04 | C05 | 156.0° | 148.2° |
| C02 | N01 | C07 | O03 | 2.8° | 15.6° |
| C02 | N01 | C07 | C06 | 179.6° | 164.4° |
| N01 | C02 | C03 | H3 | 118.7° | 100.3° |
| N01 | C02 | C03 | H4 | 120.1° | 135.9° |
| C09 | C08 | C13 | C04 | 177.2° | 179.9° |
| C09 | C08 | C04 | N01 | 3.5° | 25.0° |
| C09 | C08 | C04 | C05 | 109.2° | 93.4° |
| C09 | C08 | C13 | H1 | 178.5° | 180.0° |
| C08 | C09 | C10 | H10 | 179.1° | 179.9° |
| C13 | C08 | C04 | N01 | 179.3° | 155.1° |
| C13 | C08 | C04 | C05 | 68.1° | 86.5° |
| C13 | C08 | C09 | H9 | 178.8° | 180.0° |
| C08 | C13 | C12 | H12 | 178.4° | 180.0° |
| C08 | C04 | N01 | C05 | 114.5° | 123.0° |
| C08 | C04 | N01 | C07 | 86.8° | 93.0° |
| C08 | C04 | C05 | C06 | 97.3° | 89.8° |
| C04 | C08 | C13 | H1 | 1.2° | 0.1° |
| C08 | C04 | C05 | H5 | 21.0° | 28.1° |
| C08 | C04 | C05 | H6 | 144.3° | 152.3° |
| C04 | C08 | C09 | H9 | 1.3° | 0.1° |
| C04 | N01 | C07 | O03 | 179.1° | 167.0° |
| C04 | N01 | C07 | C06 | 3.2° | 13.0° |
| N01 | C04 | C05 | C06 | 37.5° | 33.3° |
| C04 | N01 | C02 | H2 | 125.3° | 131.3° |
| N01 | C04 | C05 | H5 | 155.8° | 151.2° |
| N01 | C04 | C05 | H6 | 80.9° | 84.5° |
| C05 | C04 | N01 | C07 | 27.7° | 30.0° |
| C04 | C05 | C06 | C07 | 37.3° | 25.6° |
| C04 | C05 | C06 | H5 | 118.4° | 117.9° |
| C04 | C05 | C06 | H6 | 118.4° | 117.8° |
| C04 | C05 | H5 | H6 | 124.7° | 124.3° |
| C04 | C05 | C06 | H7 | 155.9° | 93.2° |
| C04 | C05 | C06 | H8 | 81.4° | 144.4° |
| N01 | C07 | O03 | C06 | 177.0° | 180.0° |
| N01 | C07 | C06 | C05 | 22.8° | 8.9° |
| C07 | N01 | C02 | H2 | 58.5° | 46.1° |
| N01 | C07 | C06 | H7 | 141.4° | 109.8° |
| N01 | C07 | C06 | H8 | 95.9° | 127.7° |
| O03 | C07 | C06 | C05 | 154.6° | 171.1° |
| O03 | C07 | C06 | H7 | 35.9° | 70.2° |
| O03 | C07 | C06 | H8 | 86.7° | 52.4° |
| C07 | C06 | C05 | H7 | 118.7° | 118.8° |
| C07 | C06 | C05 | H8 | 118.7° | 118.8° |
| C07 | C06 | C05 | H5 | 155.6° | 143.4° |
| C07 | C06 | C05 | H6 | 81.1° | 92.2° |
| C07 | C06 | H7 | H8 | 123.8° | 122.6° |
| C06 | C05 | H5 | H6 | 124.6° | 124.4° |
| C05 | C06 | H7 | H8 | 123.8° | 122.4° |
| H1 | C13 | C12 | H12 | 1.6° | 0.4° |
| H2 | C02 | C03 | H3 | 4.0° | 138.7° |
| H2 | C02 | C03 | H4 | 125.1° | 14.8° |
| H5 | C05 | C06 | H7 | 85.7° | 24.7° |
| H5 | C05 | C06 | H8 | 37.0° | 97.7° |
| H6 | C05 | C06 | H7 | 37.6° | 149.0° |
| H6 | C05 | C06 | H8 | 160.2° | 26.6° |
| H9 | C09 | C10 | H10 | 0.9° | 0.0° |
| H10 | C10 | C11 | H11 | 0.8° | 0.1° |
| H11 | C11 | C12 | H12 | 1.2° | 0.3° |
