OT2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | S25 | doub | 1.42Å | 1.54Å | |
| O27 | S25 | doub | 1.42Å | 1.53Å | |
| S25 | O26 | sing | 1.52Å | 1.53Å | |
| S25 | C18 | sing | 1.76Å | 1.80Å | |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.44Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.44Å | |
| N14 | N13 | sing | 1.37Å | 1.42Å | |
| O11 | C10 | doub | 1.21Å | 1.20Å | |
| N13 | C12 | sing | 1.47Å | 1.27Å | |
| O33 | S32 | doub | 1.42Å | 1.55Å | |
| O34 | S32 | doub | 1.42Å | 1.51Å | |
| C10 | C12 | sing | 1.51Å | 1.40Å | |
| C10 | C09 | sing | 1.41Å | 1.40Å | |
| C12 | C29 | sing | 1.51Å | 1.42Å | |
| S32 | O35 | sing | 1.52Å | 1.56Å | |
| S32 | C30 | sing | 1.76Å | 1.81Å | |
| C09 | C08 | doub | 1.35Å | 1.38Å | |
| C29 | C30 | doub | 1.37Å | 1.45Å | Aromatic |
| C29 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.43Å | |
| C07 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C31 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.77Å | |
| O03 | S02 | doub | 1.42Å | 1.52Å | |
| S02 | O04 | doub | 1.42Å | 1.55Å | |
| S02 | O01 | sing | 1.52Å | 1.52Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N13 | H2 | sing | 1.01Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| O26 | H4 | sing | 0.97Å | 0.95Å | |
| O35 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | S25 | O27 | 99.8° | 123.2° |
| O28 | S25 | O26 | 111.9° | 106.4° |
| O28 | S25 | C18 | 118.9° | 106.4° |
| O27 | S25 | O26 | 106.6° | 106.3° |
| O27 | S25 | C18 | 104.1° | 106.4° |
| O26 | S25 | C18 | 113.4° | 107.2° |
| S25 | O26 | H4 | 109.5° | 114.0° |
| S25 | C18 | C19 | 117.7° | 120.0° |
| S25 | C18 | C17 | 121.1° | 120.1° |
| C21 | C20 | C19 | 121.2° | 119.6° |
| C20 | C21 | C22 | 120.7° | 121.0° |
| C21 | C20 | H201 | 119.4° | 120.1° |
| C20 | C21 | H211 | 119.6° | 119.5° |
| C20 | C19 | C18 | 122.7° | 121.2° |
| C20 | C19 | C24 | 117.9° | 119.3° |
| C19 | C20 | H201 | 119.4° | 120.2° |
| C21 | C22 | C23 | 118.3° | 121.0° |
| C22 | C21 | H211 | 119.7° | 119.6° |
| C21 | C22 | H221 | 120.8° | 119.5° |
| C19 | C18 | C17 | 121.1° | 119.9° |
| C18 | C19 | C24 | 119.3° | 119.5° |
| C18 | C17 | C16 | 118.9° | 121.1° |
| C18 | C17 | H171 | 120.6° | 119.4° |
| C19 | C24 | C23 | 121.3° | 119.4° |
| C19 | C24 | C15 | 119.6° | 119.3° |
| C22 | C23 | C24 | 120.5° | 119.6° |
| C23 | C22 | H221 | 120.8° | 119.5° |
| C22 | C23 | H231 | 119.8° | 120.2° |
| C17 | C16 | C15 | 119.8° | 120.7° |
| C17 | C16 | H161 | 120.1° | 119.7° |
| C16 | C17 | H171 | 120.6° | 119.4° |
| C23 | C24 | C15 | 119.1° | 121.3° |
| C24 | C23 | H231 | 119.7° | 120.2° |
| C24 | C15 | C16 | 121.3° | 119.4° |
| C24 | C15 | N14 | 116.7° | 120.3° |
| C16 | C15 | N14 | 122.0° | 120.3° |
| C15 | C16 | H161 | 120.1° | 119.6° |
| C15 | N14 | N13 | 118.9° | 120.0° |
| C15 | N14 | H141 | 107.1° | 120.0° |
| N14 | N13 | C12 | 116.3° | 111.0° |
| N14 | N13 | H2 | 107.8° | 111.0° |
| N13 | N14 | H141 | 107.1° | 120.0° |
| O11 | C10 | C12 | 116.7° | 120.5° |
| O11 | C10 | C09 | 121.5° | 120.4° |
| N13 | C12 | C10 | 117.8° | 107.8° |
| N13 | C12 | C29 | 122.1° | 107.8° |
| N13 | C12 | H1 | 90.4° | 107.6° |
| C12 | N13 | H2 | 107.7° | 111.0° |
| O33 | S32 | O34 | 103.1° | 123.2° |
| O33 | S32 | O35 | 116.9° | 106.4° |
| O33 | S32 | C30 | 115.2° | 106.4° |
| O34 | S32 | O35 | 104.6° | 106.3° |
| O34 | S32 | C30 | 114.4° | 106.4° |
| C12 | C10 | C09 | 121.9° | 119.0° |
| C10 | C12 | C29 | 120.1° | 117.5° |
| C10 | C12 | H1 | 90.4° | 107.9° |
| C10 | C09 | C08 | 118.0° | 122.1° |
| C10 | C09 | H091 | 121.0° | 119.0° |
| C12 | C29 | C30 | 122.5° | 121.0° |
| C12 | C29 | C07 | 117.4° | 118.6° |
| C29 | C12 | H1 | 90.4° | 107.9° |
| O35 | S32 | C30 | 102.5° | 107.2° |
| S32 | O35 | H5 | 109.5° | 114.0° |
| S32 | C30 | C29 | 126.6° | 120.0° |
| S32 | C30 | C31 | 113.1° | 120.1° |
| C09 | C08 | C07 | 120.5° | 122.5° |
| C09 | C08 | H081 | 119.7° | 118.8° |
| C08 | C09 | H091 | 121.0° | 119.0° |
| C30 | C29 | C07 | 120.1° | 120.4° |
| C29 | C30 | C31 | 120.3° | 119.9° |
| C29 | C07 | C08 | 122.2° | 120.3° |
| C29 | C07 | C06 | 119.6° | 119.3° |
| C30 | C31 | C05 | 117.6° | 120.3° |
| C30 | C31 | H311 | 121.2° | 119.9° |
| C08 | C07 | C06 | 118.2° | 120.4° |
| C07 | C08 | H081 | 119.8° | 118.7° |
| C07 | C06 | C05 | 117.9° | 119.8° |
| C07 | C06 | H061 | 121.1° | 120.1° |
| C31 | C05 | C06 | 124.4° | 120.4° |
| C31 | C05 | S02 | 115.2° | 119.8° |
| C05 | C31 | H311 | 121.2° | 119.8° |
| C06 | C05 | S02 | 120.4° | 119.8° |
| C05 | C06 | H061 | 121.0° | 120.1° |
| C05 | S02 | O03 | 103.7° | 106.4° |
| C05 | S02 | O04 | 112.8° | 106.4° |
| C05 | S02 | O01 | 108.9° | 107.2° |
| O03 | S02 | O04 | 106.2° | 123.1° |
| O03 | S02 | O01 | 113.1° | 106.4° |
| O04 | S02 | O01 | 111.9° | 106.4° |
| S02 | O01 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | S25 | O27 | O26 | 116.5° | 122.9° |
| O28 | S25 | O27 | C18 | 123.3° | 123.0° |
| O28 | S25 | O26 | C18 | 137.9° | 113.5° |
| O28 | S25 | C18 | C19 | 62.4° | 36.5° |
| O28 | S25 | C18 | C17 | 121.4° | 143.2° |
| O28 | S25 | O26 | H4 | 108.1° | 66.5° |
| O27 | S25 | O26 | C18 | 114.0° | 113.5° |
| O27 | S25 | C18 | C19 | 47.4° | 96.5° |
| O27 | S25 | C18 | C17 | 128.8° | 83.7° |
| O27 | S25 | O26 | H4 | 0.0° | 66.4° |
| O26 | S25 | C18 | C19 | 162.9° | 150.0° |
| O26 | S25 | C18 | C17 | 13.3° | 29.7° |
| S25 | C18 | C19 | C20 | 2.6° | 0.3° |
| S25 | C18 | C19 | C17 | 176.2° | 179.8° |
| S25 | C18 | C19 | C24 | 177.4° | 180.0° |
| S25 | C18 | C17 | C16 | 176.8° | 179.7° |
| S25 | C18 | C17 | H171 | 3.2° | 0.2° |
| C18 | S25 | O26 | H4 | 114.0° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 178.0° | 180.0° |
| C21 | C20 | C19 | C24 | 2.1° | 0.2° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H221 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 1.3° | 0.1° |
| C20 | C19 | C18 | C24 | 179.9° | 179.8° |
| C20 | C19 | C18 | C17 | 178.7° | 180.0° |
| C20 | C19 | C24 | C23 | 1.5° | 0.5° |
| C20 | C19 | C24 | C15 | 179.1° | 179.8° |
| C19 | C20 | C21 | H211 | 178.7° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.2° |
| C22 | C21 | C20 | H201 | 178.7° | 179.9° |
| C21 | C22 | C23 | H231 | 179.3° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C18 | C19 | C24 | C23 | 178.6° | 179.7° |
| C18 | C19 | C24 | C15 | 0.8° | 0.4° |
| C19 | C18 | C17 | H171 | 179.2° | 180.0° |
| C18 | C19 | C20 | H201 | 2.0° | 0.0° |
| C17 | C18 | C19 | C24 | 1.2° | 0.2° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H161 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.5° |
| C19 | C24 | C23 | C15 | 179.4° | 179.3° |
| C19 | C24 | C15 | C16 | 0.1° | 0.4° |
| C19 | C24 | C15 | N14 | 179.9° | 179.7° |
| C24 | C19 | C20 | H201 | 177.9° | 179.8° |
| C19 | C24 | C23 | H231 | 179.9° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C22 | C23 | C24 | C15 | 179.5° | 179.8° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| C17 | C16 | C15 | C24 | 0.3° | 0.2° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 179.5° | 180.0° |
| C23 | C24 | C15 | C16 | 179.4° | 179.7° |
| C23 | C24 | C15 | N14 | 0.5° | 0.4° |
| C24 | C23 | C22 | H221 | 179.3° | 179.8° |
| C24 | C15 | C16 | N14 | 179.9° | 179.8° |
| C24 | C15 | N14 | N13 | 162.4° | 179.7° |
| C24 | C15 | C16 | H161 | 179.6° | 179.8° |
| C15 | C24 | C23 | H231 | 0.5° | 0.4° |
| C24 | C15 | N14 | H141 | 41.1° | 0.2° |
| C16 | C15 | N14 | N13 | 17.7° | 0.1° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C16 | C15 | N14 | H141 | 139.0° | 180.0° |
| C15 | N14 | N13 | H141 | 121.3° | 179.9° |
| C15 | N14 | N13 | C12 | 169.7° | 179.9° |
| N14 | C15 | C16 | H161 | 0.5° | 0.0° |
| C15 | N14 | N13 | H2 | 69.3° | 56.0° |
| N14 | N13 | C12 | H2 | 121.0° | 123.9° |
| N14 | N13 | C12 | C10 | 46.3° | 90.0° |
| N14 | N13 | C12 | C29 | 132.4° | 142.2° |
| N14 | N13 | C12 | H1 | 136.9° | 26.1° |
| O11 | C10 | C12 | N13 | 0.7° | 57.9° |
| O11 | C10 | C12 | C09 | 179.6° | 180.0° |
| O11 | C10 | C12 | C29 | 179.4° | 180.0° |
| O11 | C10 | C09 | C08 | 179.6° | 180.0° |
| O11 | C10 | C09 | H091 | 0.4° | 0.0° |
| O11 | C10 | C12 | H1 | 89.9° | 58.0° |
| N13 | C12 | C10 | C29 | 178.7° | 122.0° |
| N13 | C12 | C10 | H1 | 90.6° | 115.9° |
| N13 | C12 | C10 | C09 | 179.0° | 122.0° |
| N13 | C12 | C29 | H1 | 90.7° | 115.9° |
| N13 | C12 | C29 | C30 | 0.1° | 58.0° |
| N13 | C12 | C29 | C07 | 179.0° | 122.1° |
| C12 | N13 | N14 | H141 | 48.4° | 0.0° |
| O33 | S32 | O34 | O35 | 122.8° | 122.9° |
| O33 | S32 | O34 | C30 | 125.9° | 123.0° |
| O33 | S32 | O35 | C30 | 127.1° | 113.5° |
| O33 | S32 | C30 | C29 | 69.0° | 96.5° |
| O33 | S32 | C30 | C31 | 114.2° | 83.8° |
| O33 | S32 | O35 | H5 | 113.2° | 66.4° |
| O34 | S32 | O35 | C30 | 119.7° | 113.5° |
| O34 | S32 | C30 | C29 | 50.2° | 36.5° |
| O34 | S32 | C30 | C31 | 126.6° | 143.3° |
| O34 | S32 | O35 | H5 | 0.0° | 66.5° |
| C10 | C12 | C29 | H1 | 90.6° | 122.1° |
| C12 | C10 | C09 | C08 | 0.0° | 0.0° |
| C10 | C12 | C29 | C30 | 178.8° | 180.0° |
| C10 | C12 | C29 | C07 | 0.3° | 0.0° |
| C12 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | C12 | N13 | H2 | 167.3° | 33.9° |
| C09 | C10 | C12 | C29 | 0.2° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C09 | C10 | C12 | H1 | 90.4° | 122.0° |
| C12 | C29 | C30 | S32 | 3.0° | 0.1° |
| C12 | C29 | C30 | C07 | 179.2° | 179.9° |
| C12 | C29 | C30 | C31 | 179.6° | 179.7° |
| C12 | C29 | C07 | C08 | 0.3° | 0.0° |
| C12 | C29 | C07 | C06 | 178.7° | 180.0° |
| C29 | C12 | N13 | H2 | 11.4° | 93.9° |
| O35 | S32 | C30 | C29 | 162.8° | 150.0° |
| O35 | S32 | C30 | C31 | 14.0° | 29.8° |
| S32 | C30 | C29 | C31 | 176.6° | 179.8° |
| S32 | C30 | C29 | C07 | 177.9° | 180.0° |
| S32 | C30 | C31 | C05 | 178.6° | 179.7° |
| S32 | C30 | C31 | H311 | 1.4° | 0.2° |
| C30 | S32 | O35 | H5 | 119.7° | 180.0° |
| C09 | C08 | C07 | C29 | 0.2° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 178.6° | 180.0° |
| C30 | C29 | C07 | C08 | 178.9° | 180.0° |
| C30 | C29 | C07 | C06 | 0.5° | 0.0° |
| C29 | C30 | C31 | C05 | 1.5° | 0.5° |
| C30 | C29 | C12 | H1 | 90.5° | 57.9° |
| C29 | C30 | C31 | H311 | 178.5° | 180.0° |
| C07 | C29 | C30 | C31 | 1.2° | 0.2° |
| C29 | C07 | C08 | C06 | 178.4° | 180.0° |
| C29 | C07 | C06 | C05 | 1.8° | 0.0° |
| C29 | C07 | C06 | H061 | 178.2° | 179.9° |
| C29 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C29 | C12 | H1 | 90.3° | 122.0° |
| C30 | C31 | C05 | H311 | 180.0° | 179.5° |
| C30 | C31 | C05 | C06 | 0.1° | 0.6° |
| C30 | C31 | C05 | S02 | 178.7° | 179.8° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C08 | C07 | C06 | H061 | 0.2° | 0.1° |
| C07 | C08 | C09 | H091 | 180.0° | 180.0° |
| C07 | C06 | C05 | C31 | 1.5° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | S02 | 179.7° | 180.0° |
| C06 | C07 | C08 | H081 | 1.4° | 0.1° |
| C31 | C05 | C06 | S02 | 178.8° | 179.7° |
| C31 | C05 | S02 | O03 | 50.5° | 23.3° |
| C31 | C05 | S02 | O04 | 64.0° | 156.2° |
| C31 | C05 | S02 | O01 | 171.2° | 90.3° |
| C31 | C05 | C06 | H061 | 178.5° | 179.7° |
| C06 | C05 | S02 | O03 | 128.4° | 156.4° |
| C06 | C05 | S02 | O04 | 117.1° | 23.5° |
| C06 | C05 | S02 | O01 | 7.7° | 90.0° |
| C06 | C05 | C31 | H311 | 179.9° | 179.9° |
| C05 | S02 | O03 | O04 | 119.1° | 123.0° |
| C05 | S02 | O03 | O01 | 117.8° | 114.1° |
| C05 | S02 | O04 | O01 | 123.2° | 114.1° |
| S02 | C05 | C06 | H061 | 0.3° | 0.1° |
| S02 | C05 | C31 | H311 | 1.3° | 0.3° |
| C05 | S02 | O01 | H3 | 114.7° | 180.0° |
| O03 | S02 | O04 | O01 | 123.9° | 122.9° |
| O03 | S02 | O01 | H3 | 0.0° | 66.4° |
| O04 | S02 | O01 | H3 | 119.9° | 66.5° |
| H081 | C08 | C09 | H091 | 0.0° | 0.0° |
| H1 | C12 | N13 | H2 | 102.1° | 150.0° |
| H161 | C16 | C17 | H171 | 0.0° | 0.0° |
| H201 | C20 | C21 | H211 | 1.2° | 0.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H221 | C22 | C23 | H231 | 0.7° | 0.0° |
| H2 | N13 | N14 | H141 | 169.4° | 123.9° |
