SZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| S08 | C09 | sing | 1.76Å | 1.71Å | |
| S08 | C1 | sing | 1.81Å | 1.83Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| N10 | C09 | doub | 1.29Å | 1.31Å | |
| N10 | O11 | sing | 1.42Å | 1.29Å | |
| C09 | C16 | sing | 1.51Å | 1.51Å | |
| O14 | S12 | doub | 1.42Å | 1.43Å | |
| O11 | S12 | sing | 1.52Å | 1.57Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| S12 | O15 | doub | 1.42Å | 1.43Å | |
| S12 | O13 | sing | 1.52Å | 1.63Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | doub | 1.31Å | 1.31Å | |
| C16 | H1A | sing | 1.09Å | 1.10Å | |
| C16 | H2A | sing | 1.09Å | 1.10Å | |
| C17 | H3A | sing | 1.08Å | 1.08Å | |
| C18 | H4A | sing | 1.08Å | 1.08Å | |
| C18 | H5A | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O13 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 116.2° | 109.5° |
| O6 | C6 | H61 | 107.8° | 109.5° |
| O6 | C6 | H62 | 107.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 112.9° | 109.5° |
| C6 | C5 | C4 | 110.4° | 109.5° |
| C6 | C5 | H5 | 105.3° | 109.4° |
| C5 | C6 | H61 | 107.8° | 109.5° |
| C5 | C6 | H62 | 107.8° | 109.4° |
| C09 | S08 | C1 | 110.4° | 100.0° |
| S08 | C09 | N10 | 121.6° | 120.0° |
| S08 | C09 | C16 | 115.6° | 120.0° |
| S08 | C1 | O5 | 117.2° | 109.5° |
| S08 | C1 | C2 | 111.6° | 109.5° |
| S08 | C1 | H1 | 102.6° | 109.5° |
| O5 | C5 | C4 | 116.4° | 109.4° |
| C5 | O5 | C1 | 121.2° | 114.1° |
| O5 | C5 | H5 | 105.8° | 109.5° |
| C5 | C4 | O4 | 119.7° | 109.5° |
| C5 | C4 | C3 | 107.9° | 109.1° |
| C5 | C4 | H4 | 104.3° | 109.6° |
| C4 | C5 | H5 | 105.0° | 109.5° |
| O5 | C1 | C2 | 113.2° | 109.4° |
| O5 | C1 | H1 | 105.9° | 109.4° |
| C09 | N10 | O11 | 143.5° | 120.0° |
| N10 | C09 | C16 | 122.8° | 120.0° |
| N10 | O11 | S12 | 136.8° | 114.0° |
| C09 | C16 | C17 | 110.8° | 109.5° |
| C09 | C16 | H1A | 109.1° | 109.4° |
| C09 | C16 | H2A | 109.1° | 109.5° |
| O14 | S12 | O11 | 116.8° | 106.4° |
| O14 | S12 | O15 | 119.9° | 123.2° |
| O14 | S12 | O13 | 106.1° | 106.4° |
| O11 | S12 | O15 | 100.9° | 106.4° |
| O11 | S12 | O13 | 113.2° | 107.2° |
| C1 | C2 | C3 | 115.6° | 109.2° |
| C1 | C2 | O2 | 111.1° | 109.5° |
| C2 | C1 | H1 | 104.8° | 109.5° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| O4 | C4 | C3 | 113.4° | 109.5° |
| O4 | C4 | H4 | 105.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 104.4° | 109.1° |
| C4 | C3 | O3 | 108.9° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C3 | C4 | H4 | 104.8° | 109.5° |
| C16 | C17 | C18 | 118.7° | 120.0° |
| C17 | C16 | H1A | 109.1° | 109.5° |
| C17 | C16 | H2A | 109.1° | 109.5° |
| C16 | C17 | H3A | 120.6° | 120.0° |
| O15 | S12 | O13 | 98.6° | 106.4° |
| S12 | O13 | H17 | 109.5° | 114.0° |
| C3 | C2 | O2 | 105.2° | 109.5° |
| C2 | C3 | O3 | 113.8° | 109.6° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | H3 | 110.7° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C18 | C17 | H3A | 120.6° | 120.0° |
| C17 | C18 | H4A | 120.0° | 120.0° |
| C17 | C18 | H5A | 120.0° | 120.0° |
| H1A | C16 | H2A | 109.5° | 109.5° |
| H4A | C18 | H5A | 120.0° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 121.0° | 120.1° |
| O6 | C6 | C5 | H62 | 121.0° | 120.0° |
| O6 | C6 | C5 | O5 | 152.4° | 65.0° |
| O6 | C6 | C5 | C4 | 75.4° | 175.1° |
| O6 | C6 | C5 | H5 | 37.4° | 55.1° |
| O6 | C6 | H61 | H62 | 117.0° | 120.0° |
| C6 | C5 | O5 | C4 | 129.2° | 120.0° |
| C6 | C5 | O5 | H5 | 114.6° | 120.0° |
| C6 | C5 | C4 | H5 | 113.0° | 120.0° |
| C6 | C5 | O5 | C1 | 114.7° | 178.9° |
| C6 | C5 | C4 | O4 | 63.4° | 62.5° |
| C6 | C5 | C4 | C3 | 164.9° | 177.6° |
| C6 | C5 | C4 | H4 | 53.8° | 57.7° |
| C5 | C6 | H61 | H62 | 116.9° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C09 | S08 | C1 | O5 | 135.6° | 65.0° |
| S08 | C09 | N10 | C16 | 177.8° | 180.0° |
| S08 | C09 | N10 | O11 | 175.3° | 174.3° |
| C09 | S08 | C1 | C2 | 91.6° | 175.0° |
| S08 | C09 | C16 | C17 | 79.1° | 77.3° |
| S08 | C09 | C16 | H1A | 160.7° | 42.7° |
| S08 | C09 | C16 | H2A | 41.1° | 162.7° |
| C09 | S08 | C1 | H1 | 20.1° | 55.0° |
| S08 | C1 | O5 | C5 | 106.6° | 178.8° |
| S08 | C1 | O5 | C2 | 132.1° | 120.0° |
| S08 | C1 | O5 | H1 | 113.6° | 120.0° |
| C1 | S08 | C09 | N10 | 75.1° | 0.0° |
| C1 | S08 | C09 | C16 | 106.9° | 180.0° |
| S08 | C1 | C2 | H1 | 110.3° | 120.0° |
| S08 | C1 | C2 | C3 | 147.3° | 177.6° |
| S08 | C1 | C2 | O2 | 92.9° | 62.5° |
| S08 | C1 | C2 | H2 | 26.9° | 57.7° |
| O5 | C5 | C4 | H5 | 116.6° | 120.0° |
| C5 | O5 | C1 | C2 | 25.5° | 61.1° |
| O5 | C5 | C4 | O4 | 166.1° | 177.5° |
| O5 | C5 | C4 | C3 | 34.5° | 57.6° |
| C5 | O5 | C1 | H1 | 139.8° | 58.8° |
| O5 | C5 | C4 | H4 | 76.6° | 62.3° |
| O5 | C5 | C6 | H61 | 31.4° | 175.0° |
| O5 | C5 | C6 | H62 | 86.6° | 55.0° |
| C4 | C5 | O5 | C1 | 14.5° | 61.2° |
| C5 | C4 | O4 | C3 | 129.2° | 119.7° |
| C5 | C4 | O4 | H4 | 116.8° | 120.2° |
| C5 | C4 | C3 | H4 | 110.7° | 119.9° |
| C5 | C4 | C3 | C2 | 67.9° | 57.0° |
| C5 | C4 | C3 | O3 | 170.2° | 176.9° |
| C5 | C4 | C3 | H3 | 49.0° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.6° |
| C4 | C5 | C6 | H61 | 163.6° | 55.0° |
| C4 | C5 | C6 | H62 | 45.6° | 64.9° |
| O5 | C1 | C2 | H1 | 114.9° | 120.0° |
| O5 | C1 | C2 | C3 | 12.5° | 57.6° |
| O5 | C1 | C2 | O2 | 132.3° | 177.5° |
| O5 | C1 | C2 | H2 | 107.9° | 62.3° |
| C1 | O5 | C5 | H5 | 130.7° | 58.9° |
| C09 | N10 | O11 | S12 | 12.9° | 180.0° |
| N10 | C09 | C16 | C17 | 103.0° | 102.8° |
| N10 | C09 | C16 | H1A | 17.2° | 137.3° |
| N10 | C09 | C16 | H2A | 136.8° | 17.3° |
| O11 | N10 | C09 | C16 | 6.9° | 5.7° |
| N10 | O11 | S12 | O14 | 111.0° | 171.4° |
| N10 | O11 | S12 | O15 | 20.8° | 38.5° |
| N10 | O11 | S12 | O13 | 125.2° | 75.0° |
| C09 | C16 | C17 | H1A | 120.2° | 120.0° |
| C09 | C16 | C17 | H2A | 120.2° | 120.0° |
| C09 | C16 | C17 | C18 | 48.7° | 123.0° |
| C09 | C16 | H1A | H2A | 119.4° | 120.0° |
| C09 | C16 | C17 | H3A | 131.3° | 57.0° |
| O14 | S12 | O11 | O15 | 131.9° | 132.9° |
| O14 | S12 | O11 | O13 | 123.8° | 113.5° |
| O14 | S12 | O15 | O13 | 114.2° | 123.0° |
| O14 | S12 | O13 | H17 | 124.7° | 66.5° |
| O11 | S12 | O15 | O13 | 115.8° | 114.1° |
| O11 | S12 | O13 | H17 | 105.9° | 180.0° |
| C1 | C2 | C3 | C4 | 59.1° | 57.0° |
| C1 | C2 | C3 | O2 | 122.9° | 119.9° |
| C1 | C2 | C3 | H2 | 120.4° | 119.9° |
| C1 | C2 | O2 | H2 | 118.6° | 120.2° |
| C1 | C2 | C3 | O3 | 177.7° | 176.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 57.9° | 63.0° |
| O4 | C4 | C3 | H4 | 114.2° | 120.1° |
| O4 | C4 | C3 | C2 | 157.1° | 176.9° |
| O4 | C4 | C3 | O3 | 35.2° | 63.2° |
| O4 | C4 | C3 | H3 | 86.0° | 57.0° |
| O4 | C4 | C5 | H5 | 49.5° | 57.5° |
| C4 | C3 | C2 | O3 | 118.6° | 119.9° |
| C4 | C3 | C2 | H3 | 117.0° | 120.0° |
| C4 | C3 | C2 | O2 | 178.0° | 176.9° |
| C4 | C3 | O3 | H3 | 120.4° | 120.3° |
| C4 | C3 | C2 | H2 | 61.3° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.5° |
| C3 | C4 | O4 | HO4 | 50.7° | 60.0° |
| C3 | C4 | C5 | H5 | 82.1° | 62.4° |
| C16 | C17 | C18 | H3A | 180.0° | 180.0° |
| C17 | C16 | H1A | H2A | 119.4° | 120.0° |
| C16 | C17 | C18 | H4A | 180.0° | 0.0° |
| C16 | C17 | C18 | H5A | 0.0° | 180.0° |
| O15 | S12 | O13 | H17 | 0.0° | 66.5° |
| C3 | C2 | O2 | H2 | 115.6° | 120.1° |
| C2 | C3 | O3 | H3 | 123.5° | 120.1° |
| C3 | C2 | C1 | H1 | 102.3° | 62.4° |
| C3 | C2 | O2 | HO2 | 54.2° | 179.7° |
| C2 | C3 | O3 | HO3 | 63.9° | 60.0° |
| C2 | C3 | C4 | H4 | 42.9° | 63.0° |
| O2 | C2 | C3 | O3 | 59.3° | 63.2° |
| O2 | C2 | C1 | H1 | 17.4° | 57.5° |
| O2 | C2 | C3 | H3 | 65.0° | 56.9° |
| O3 | C3 | C2 | H2 | 57.4° | 57.0° |
| O3 | C3 | C4 | H4 | 79.0° | 56.9° |
| C18 | C17 | C16 | H1A | 71.5° | 3.1° |
| C18 | C17 | C16 | H2A | 168.9° | 117.0° |
| C17 | C18 | H4A | H5A | 180.0° | 180.0° |
| H1A | C16 | C17 | H3A | 108.5° | 177.0° |
| H2A | C16 | C17 | H3A | 11.1° | 63.0° |
| H3A | C17 | C18 | H4A | 0.0° | 179.9° |
| H3A | C17 | C18 | H5A | 180.0° | 0.0° |
| H1 | C1 | C2 | H2 | 137.2° | 177.8° |
| H2 | C2 | O2 | HO2 | 61.4° | 60.2° |
| H2 | C2 | C3 | H3 | 178.3° | 177.1° |
| H3 | C3 | O3 | HO3 | 59.6° | 60.2° |
| H3 | C3 | C4 | H4 | 159.8° | 177.1° |
| H4 | C4 | O4 | HO4 | 63.2° | 60.2° |
| H4 | C4 | C5 | H5 | 166.8° | 177.7° |
| H5 | C5 | C6 | H61 | 83.6° | 65.0° |
| H5 | C5 | C6 | H62 | 158.4° | 175.1° |
| H61 | C6 | O6 | HO6 | 59.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.1° | 60.0° |
