S81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.47Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O5 | C5 | sing | 1.43Å | 1.57Å | |
| O5 | C1 | sing | 1.43Å | 1.56Å | |
| C5 | C4 | sing | 1.53Å | 1.62Å | |
| C4 | F99 | sing | 1.40Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.61Å | |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| C1 | O1 | sing | 1.43Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | N2 | sing | 1.47Å | 1.54Å | |
| O11 | C11 | sing | 1.43Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.18Å | |
| O1 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.64Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.61Å | |
| C12 | O12 | sing | 1.43Å | 1.39Å | |
| C12 | C7 | sing | 1.53Å | 1.61Å | |
| N9 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.59Å | |
| C8 | C7 | sing | 1.53Å | 1.61Å | |
| C7 | N7 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | H3A | sing | 1.09Å | 1.10Å | |
| C12 | H4A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N6 | H18 | sing | 1.01Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å | |
| N7 | H21 | sing | 1.01Å | 1.00Å | |
| N7 | H22 | sing | 1.01Å | 1.00Å | |
| N9 | H24 | sing | 1.01Å | 1.00Å | |
| N9 | H25 | sing | 1.01Å | 1.00Å | |
| O11 | H27 | sing | 0.97Å | 0.95Å | |
| O12 | H28 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 114.4° | 109.5° |
| N6 | C6 | H61 | 108.2° | 109.5° |
| N6 | C6 | H62 | 108.2° | 109.5° |
| C6 | N6 | H18 | 109.5° | 111.0° |
| C6 | N6 | H19 | 109.5° | 111.0° |
| C6 | C5 | O5 | 111.4° | 109.5° |
| C6 | C5 | C4 | 113.8° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H61 | 108.2° | 109.4° |
| C5 | C6 | H62 | 108.2° | 109.5° |
| C5 | O5 | C1 | 116.6° | 114.1° |
| O5 | C5 | C4 | 106.7° | 109.4° |
| O5 | C5 | H5 | 108.4° | 109.5° |
| O5 | C1 | C2 | 108.9° | 109.4° |
| O5 | C1 | O1 | 110.1° | 109.5° |
| O5 | C1 | H1 | 105.4° | 109.5° |
| C5 | C4 | F99 | 106.4° | 109.5° |
| C5 | C4 | C3 | 110.1° | 109.2° |
| C5 | C4 | H4 | 108.8° | 109.6° |
| C4 | C5 | H5 | 107.9° | 109.4° |
| F99 | C4 | C3 | 111.8° | 109.5° |
| F99 | C4 | H4 | 110.8° | 109.5° |
| C4 | C3 | C2 | 108.3° | 109.0° |
| C4 | C3 | O3 | 109.2° | 109.6° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C2 | C1 | O1 | 118.8° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.1° |
| C1 | C2 | N2 | 105.7° | 109.5° |
| C2 | C1 | H1 | 105.1° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C1 | O1 | C10 | 127.9° | 114.0° |
| O1 | C1 | H1 | 107.7° | 109.4° |
| C3 | C2 | N2 | 113.0° | 109.6° |
| C2 | C3 | O3 | 107.6° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.6° |
| N2 | C2 | H2 | 109.6° | 109.6° |
| C2 | N2 | H15 | 109.5° | 111.0° |
| C2 | N2 | H16 | 109.4° | 111.0° |
| O11 | C11 | C10 | 108.1° | 109.5° |
| O11 | C11 | C12 | 109.0° | 109.5° |
| O11 | C11 | H3A | 111.9° | 109.5° |
| C11 | O11 | H27 | 109.5° | 114.0° |
| O3 | C3 | H3 | 115.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O1 | C10 | C11 | 112.5° | 109.5° |
| O1 | C10 | C9 | 104.9° | 109.5° |
| O1 | C10 | H2A | 111.4° | 109.5° |
| C11 | C10 | C9 | 110.3° | 109.5° |
| C10 | C11 | C12 | 107.5° | 109.4° |
| C11 | C10 | H2A | 108.3° | 109.4° |
| C10 | C11 | H3A | 109.9° | 109.5° |
| C10 | C9 | N9 | 108.0° | 109.5° |
| C10 | C9 | C8 | 109.1° | 109.5° |
| C9 | C10 | H2A | 109.4° | 109.5° |
| C10 | C9 | H14 | 109.3° | 109.5° |
| C11 | C12 | O12 | 107.9° | 109.5° |
| C11 | C12 | C7 | 107.6° | 109.5° |
| C12 | C11 | H3A | 110.3° | 109.4° |
| C11 | C12 | H4A | 109.7° | 109.4° |
| O12 | C12 | C7 | 108.6° | 109.5° |
| O12 | C12 | H4A | 113.1° | 109.5° |
| C12 | O12 | H28 | 109.5° | 114.0° |
| C12 | C7 | C8 | 107.4° | 109.5° |
| C12 | C7 | N7 | 110.4° | 109.4° |
| C7 | C12 | H4A | 109.8° | 109.5° |
| C12 | C7 | H11 | 110.2° | 109.5° |
| N9 | C9 | C8 | 111.2° | 109.5° |
| N9 | C9 | H14 | 110.5° | 109.4° |
| C9 | N9 | H24 | 109.5° | 111.0° |
| C9 | N9 | H25 | 109.5° | 111.0° |
| C9 | C8 | C7 | 110.6° | 109.5° |
| C9 | C8 | H12 | 109.2° | 109.5° |
| C9 | C8 | H13 | 109.2° | 109.5° |
| C8 | C9 | H14 | 108.8° | 109.5° |
| C8 | C7 | N7 | 106.9° | 109.5° |
| C8 | C7 | H11 | 110.1° | 109.5° |
| C7 | C8 | H12 | 109.2° | 109.5° |
| C7 | C8 | H13 | 109.2° | 109.4° |
| N7 | C7 | H11 | 111.7° | 109.5° |
| C7 | N7 | H21 | 109.5° | 111.0° |
| C7 | N7 | H22 | 109.5° | 111.0° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H15 | N2 | H16 | 109.4° | 111.0° |
| H18 | N6 | H19 | 109.5° | 111.0° |
| H21 | N7 | H22 | 109.5° | 111.0° |
| H24 | N9 | H25 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | H61 | 120.7° | 120.0° |
| N6 | C6 | C5 | H62 | 120.8° | 120.0° |
| N6 | C6 | C5 | O5 | 51.5° | 65.1° |
| N6 | C6 | C5 | C4 | 172.1° | 175.0° |
| N6 | C6 | C5 | H5 | 67.8° | 55.0° |
| N6 | C6 | H61 | H62 | 117.7° | 120.0° |
| C6 | N6 | H18 | H19 | 120.0° | 124.0° |
| C6 | C5 | O5 | C4 | 124.7° | 120.0° |
| C6 | C5 | O5 | H5 | 119.4° | 120.1° |
| C6 | C5 | O5 | C1 | 179.8° | 178.8° |
| C6 | C5 | C4 | H5 | 120.5° | 120.1° |
| C6 | C5 | C4 | F99 | 58.3° | 62.5° |
| C6 | C5 | C4 | C3 | 179.6° | 177.6° |
| C6 | C5 | C4 | H4 | 61.1° | 57.7° |
| C5 | C6 | H61 | H62 | 117.7° | 120.0° |
| C5 | C6 | N6 | H18 | 180.0° | 180.0° |
| C5 | C6 | N6 | H19 | 60.0° | 56.0° |
| O5 | C5 | C4 | H5 | 116.3° | 120.0° |
| O5 | C5 | C4 | F99 | 178.5° | 177.5° |
| O5 | C5 | C4 | C3 | 57.2° | 57.6° |
| C5 | O5 | C1 | C2 | 54.9° | 61.2° |
| C5 | O5 | C1 | O1 | 76.9° | 58.8° |
| C5 | O5 | C1 | H1 | 167.2° | 178.8° |
| O5 | C5 | C4 | H4 | 62.1° | 62.3° |
| O5 | C5 | C6 | H61 | 69.3° | 174.9° |
| O5 | C5 | C6 | H62 | 172.2° | 55.0° |
| C1 | O5 | C5 | C4 | 55.1° | 61.2° |
| O5 | C1 | C2 | O1 | 127.0° | 120.0° |
| O5 | C1 | C2 | H1 | 112.6° | 120.0° |
| O5 | C1 | O1 | H1 | 114.4° | 120.0° |
| O5 | C1 | C2 | C3 | 56.2° | 57.6° |
| O5 | C1 | C2 | N2 | 178.8° | 177.6° |
| O5 | C1 | O1 | C10 | 106.8° | 72.4° |
| O5 | C1 | C2 | H2 | 63.6° | 62.3° |
| C1 | O5 | C5 | H5 | 60.8° | 58.8° |
| C5 | C4 | F99 | C3 | 120.2° | 119.7° |
| C5 | C4 | F99 | H4 | 118.0° | 120.2° |
| C5 | C4 | C3 | H4 | 119.2° | 120.0° |
| C5 | C4 | C3 | C2 | 62.9° | 57.0° |
| C5 | C4 | C3 | O3 | 179.8° | 176.8° |
| C5 | C4 | C3 | H3 | 54.4° | 62.9° |
| C4 | C5 | C6 | H61 | 51.4° | 55.0° |
| C4 | C5 | C6 | H62 | 67.1° | 65.0° |
| F99 | C4 | C3 | H4 | 122.8° | 120.1° |
| F99 | C4 | C3 | C2 | 179.1° | 176.9° |
| F99 | C4 | C3 | O3 | 62.2° | 63.3° |
| F99 | C4 | C3 | H3 | 63.6° | 57.0° |
| F99 | C4 | C5 | H5 | 62.2° | 57.6° |
| C4 | C3 | C2 | C1 | 61.7° | 57.0° |
| C4 | C3 | C2 | O3 | 118.0° | 119.9° |
| C4 | C3 | C2 | H3 | 117.0° | 119.9° |
| C4 | C3 | C2 | N2 | 179.9° | 176.9° |
| C4 | C3 | O3 | H3 | 121.7° | 120.3° |
| C4 | C3 | C2 | H2 | 57.9° | 62.9° |
| C3 | C4 | C5 | H5 | 59.0° | 62.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.5° |
| C2 | C1 | O1 | H1 | 119.1° | 120.0° |
| C1 | C2 | C3 | N2 | 118.2° | 119.9° |
| C1 | C2 | C3 | H2 | 119.7° | 119.9° |
| C1 | C2 | N2 | H2 | 117.1° | 120.1° |
| C1 | C2 | C3 | O3 | 179.7° | 176.8° |
| C2 | C1 | O1 | C10 | 126.7° | 167.6° |
| C1 | C2 | C3 | H3 | 55.3° | 63.0° |
| C1 | C2 | N2 | H15 | 180.0° | 180.0° |
| C1 | C2 | N2 | H16 | 60.0° | 56.1° |
| O1 | C1 | C2 | C3 | 70.8° | 62.4° |
| O1 | C1 | C2 | N2 | 51.8° | 57.5° |
| C1 | O1 | C10 | C11 | 64.7° | 89.3° |
| C1 | O1 | C10 | C9 | 175.5° | 150.7° |
| C1 | O1 | C10 | H2A | 57.2° | 30.7° |
| O1 | C1 | C2 | H2 | 169.4° | 177.7° |
| C3 | C2 | N2 | H2 | 121.9° | 120.2° |
| C2 | C3 | O3 | H3 | 120.9° | 120.2° |
| C3 | C2 | C1 | H1 | 168.7° | 177.6° |
| C2 | C3 | C4 | H4 | 56.3° | 63.0° |
| C3 | C2 | N2 | H15 | 59.0° | 60.3° |
| C3 | C2 | N2 | H16 | 61.0° | 63.6° |
| C2 | C3 | O3 | HO3 | 62.6° | 180.0° |
| N2 | C2 | C3 | O3 | 62.1° | 63.3° |
| N2 | C2 | C1 | H1 | 68.7° | 62.5° |
| N2 | C2 | C3 | H3 | 62.9° | 56.9° |
| C2 | N2 | H15 | H16 | 120.0° | 123.9° |
| O11 | C11 | C10 | O1 | 63.7° | 60.0° |
| O11 | C11 | C10 | C12 | 117.6° | 120.0° |
| O11 | C11 | C10 | H3A | 122.4° | 120.1° |
| O11 | C11 | C10 | C9 | 179.6° | 180.0° |
| O11 | C11 | C12 | H3A | 123.3° | 120.0° |
| O11 | C11 | C12 | O12 | 63.1° | 60.0° |
| O11 | C11 | C12 | C7 | 179.9° | 180.0° |
| O11 | C11 | C10 | H2A | 59.9° | 60.0° |
| O11 | C11 | C12 | H4A | 60.5° | 60.0° |
| O3 | C3 | C2 | H2 | 60.0° | 57.0° |
| O3 | C3 | C4 | H4 | 60.6° | 56.9° |
| O1 | C10 | C11 | C9 | 116.7° | 120.0° |
| O1 | C10 | C11 | H2A | 123.6° | 120.0° |
| O1 | C10 | C9 | H2A | 119.6° | 120.0° |
| O1 | C10 | C11 | C12 | 178.8° | 180.0° |
| O1 | C10 | C9 | N9 | 57.9° | 59.9° |
| O1 | C10 | C9 | C8 | 178.8° | 180.0° |
| C10 | O1 | C1 | H1 | 7.6° | 47.6° |
| O1 | C10 | C11 | H3A | 58.7° | 60.1° |
| O1 | C10 | C9 | H14 | 62.4° | 60.0° |
| C11 | C10 | C9 | H2A | 119.0° | 120.0° |
| C10 | C11 | C12 | H3A | 119.8° | 119.9° |
| C10 | C11 | C12 | O12 | 179.9° | 180.0° |
| C10 | C11 | C12 | C7 | 62.9° | 60.0° |
| C11 | C10 | C9 | N9 | 179.3° | 179.9° |
| C11 | C10 | C9 | C8 | 59.8° | 60.0° |
| C10 | C11 | C12 | H4A | 56.5° | 60.0° |
| C11 | C10 | C9 | H14 | 59.0° | 60.0° |
| C10 | C11 | O11 | H27 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 62.0° | 60.0° |
| C10 | C9 | N9 | C8 | 119.6° | 120.0° |
| C10 | C9 | N9 | H14 | 119.5° | 119.9° |
| C10 | C9 | C8 | H14 | 119.1° | 120.0° |
| C10 | C9 | C8 | C7 | 60.4° | 60.0° |
| C9 | C10 | C11 | H3A | 58.0° | 60.0° |
| C10 | C9 | C8 | H12 | 179.5° | 60.0° |
| C10 | C9 | C8 | H13 | 59.8° | 180.0° |
| C10 | C9 | N9 | H24 | 180.0° | 173.4° |
| C10 | C9 | N9 | H25 | 60.0° | 62.5° |
| C11 | C12 | O12 | C7 | 116.3° | 120.0° |
| C11 | C12 | O12 | H4A | 121.5° | 120.0° |
| C11 | C12 | C7 | H4A | 119.3° | 120.0° |
| C11 | C12 | C7 | C8 | 63.2° | 60.0° |
| C11 | C12 | C7 | N7 | 179.4° | 180.0° |
| C12 | C11 | C10 | H2A | 57.6° | 60.0° |
| C11 | C12 | C7 | H11 | 56.7° | 60.0° |
| C12 | C11 | O11 | H27 | 63.4° | 60.0° |
| C11 | C12 | O12 | H28 | 180.0° | 60.0° |
| O12 | C12 | C7 | H4A | 124.2° | 120.0° |
| O12 | C12 | C7 | C8 | 179.7° | 180.0° |
| O12 | C12 | C7 | N7 | 64.0° | 60.0° |
| O12 | C12 | C11 | H3A | 60.1° | 60.0° |
| O12 | C12 | C7 | H11 | 59.8° | 59.9° |
| C12 | C7 | C8 | C9 | 61.9° | 60.0° |
| C12 | C7 | C8 | N7 | 118.5° | 120.0° |
| C12 | C7 | C8 | H11 | 120.0° | 120.0° |
| C12 | C7 | N7 | H11 | 122.9° | 120.0° |
| C7 | C12 | C11 | H3A | 56.9° | 60.0° |
| C12 | C7 | C8 | H12 | 177.9° | 60.0° |
| C12 | C7 | C8 | H13 | 58.2° | 180.0° |
| C12 | C7 | N7 | H21 | 180.0° | 180.0° |
| C12 | C7 | N7 | H22 | 60.0° | 56.1° |
| C7 | C12 | O12 | H28 | 63.7° | 180.0° |
| N9 | C9 | C8 | H14 | 121.9° | 120.0° |
| N9 | C9 | C8 | C7 | 179.3° | 179.9° |
| N9 | C9 | C10 | H2A | 61.7° | 60.1° |
| N9 | C9 | C8 | H12 | 60.5° | 60.0° |
| N9 | C9 | C8 | H13 | 59.1° | 60.0° |
| C9 | N9 | H24 | H25 | 120.0° | 124.1° |
| C9 | C8 | C7 | H12 | 120.2° | 120.1° |
| C9 | C8 | C7 | H13 | 120.1° | 120.0° |
| C9 | C8 | C7 | N7 | 179.6° | 180.0° |
| C8 | C9 | C10 | H2A | 59.2° | 60.0° |
| C9 | C8 | C7 | H11 | 58.1° | 60.0° |
| C9 | C8 | H12 | H13 | 119.5° | 120.0° |
| C8 | C9 | N9 | H24 | 60.4° | 53.3° |
| C8 | C9 | N9 | H25 | 179.6° | 177.4° |
| C8 | C7 | N7 | H11 | 120.5° | 120.1° |
| C8 | C7 | C12 | H4A | 56.1° | 59.9° |
| C7 | C8 | H12 | H13 | 119.5° | 119.9° |
| C7 | C8 | C9 | H14 | 58.7° | 60.0° |
| C8 | C7 | N7 | H21 | 63.4° | 60.0° |
| C8 | C7 | N7 | H22 | 56.5° | 63.9° |
| N7 | C7 | C12 | H4A | 60.1° | 60.0° |
| N7 | C7 | C8 | H12 | 59.4° | 59.9° |
| N7 | C7 | C8 | H13 | 60.3° | 60.0° |
| C7 | N7 | H21 | H22 | 120.0° | 123.9° |
| H1 | C1 | C2 | H2 | 49.0° | 57.7° |
| H2A | C10 | C11 | H3A | 177.7° | 179.9° |
| H2A | C10 | C9 | H14 | 178.0° | NaN° |
| H3A | C11 | C12 | H4A | 176.3° | 180.0° |
| H3A | C11 | O11 | H27 | 58.9° | 60.0° |
| H4A | C12 | C7 | H11 | 176.1° | 180.0° |
| H4A | C12 | O12 | H28 | 58.5° | 60.0° |
| H2 | C2 | C3 | H3 | 175.0° | 177.1° |
| H2 | C2 | N2 | H15 | 62.9° | 59.9° |
| H2 | C2 | N2 | H16 | 177.2° | 176.2° |
| H3 | C3 | C4 | H4 | 173.6° | 177.1° |
| H3 | C3 | O3 | HO3 | 58.3° | 59.8° |
| H4 | C4 | C5 | H5 | 178.4° | 177.7° |
| H5 | C5 | C6 | H61 | 171.5° | 65.0° |
| H5 | C5 | C6 | H62 | 53.0° | 175.0° |
| H61 | C6 | N6 | H18 | 59.3° | 60.0° |
| H61 | C6 | N6 | H19 | 60.8° | 176.0° |
| H62 | C6 | N6 | H18 | 59.2° | 60.0° |
| H62 | C6 | N6 | H19 | 179.3° | 64.0° |
| H11 | C7 | C8 | H12 | 62.1° | 180.0° |
| H11 | C7 | C8 | H13 | 178.2° | 60.0° |
| H11 | C7 | N7 | H21 | 57.1° | 60.0° |
| H11 | C7 | N7 | H22 | 177.1° | 176.0° |
| H12 | C8 | C9 | H14 | 61.4° | 180.0° |
| H13 | C8 | C9 | H14 | 178.9° | 60.0° |
| H14 | C9 | N9 | H24 | 60.5° | 66.7° |
| H14 | C9 | N9 | H25 | 59.5° | 57.4° |
