111
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | S2 | doub | 1.42Å | 1.57Å | |
| S2 | O4 | doub | 1.42Å | 1.58Å | |
| S2 | C13 | sing | 1.81Å | 1.78Å | |
| S2 | N2 | sing | 1.66Å | 1.73Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C17 | C11 | sing | 1.55Å | 1.54Å | |
| C17 | C9 | sing | 1.55Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | N1 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C20 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | OB | doub | 1.21Å | 1.35Å | |
| C20 | NA | sing | 1.35Å | 1.32Å | |
| NA | OA | sing | 1.42Å | 1.37Å | |
| NA | HNA | sing | 0.97Å | 1.00Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| N1 | S1 | sing | 1.66Å | 1.73Å | |
| S1 | O1 | doub | 1.42Å | 1.56Å | |
| S1 | O2 | doub | 1.42Å | 1.56Å | |
| S1 | C1 | sing | 1.76Å | 1.74Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.24Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | S2 | O4 | 111.0° | 122.1° |
| O5 | S2 | C13 | 111.3° | 111.6° |
| O5 | S2 | N2 | 108.1° | 102.8° |
| O4 | S2 | C13 | 108.1° | 111.6° |
| O4 | S2 | N2 | 107.5° | 102.8° |
| C13 | S2 | N2 | 110.8° | 103.2° |
| S2 | C13 | H131 | 109.4° | 109.5° |
| S2 | C13 | H132 | 109.5° | 109.5° |
| S2 | C13 | H133 | 109.5° | 109.5° |
| S2 | N2 | C17 | 118.1° | 120.0° |
| S2 | N2 | HN2 | 106.7° | 120.1° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| C17 | N2 | HN2 | 106.7° | 119.9° |
| N2 | C17 | C11 | 113.4° | 111.0° |
| N2 | C17 | C9 | 111.2° | 111.1° |
| N2 | C17 | H17 | 104.3° | 110.9° |
| C11 | C17 | C9 | 105.3° | 101.6° |
| C11 | C17 | H17 | 110.3° | 111.0° |
| C17 | C11 | N1 | 104.7° | 104.8° |
| C17 | C11 | H111 | 112.1° | 110.4° |
| C17 | C11 | H112 | 111.1° | 110.3° |
| C9 | C17 | H17 | 112.6° | 111.0° |
| C17 | C9 | C8 | 104.9° | 103.0° |
| C17 | C9 | H91 | 112.0° | 110.7° |
| C17 | C9 | H92 | 111.0° | 110.7° |
| N1 | C11 | H111 | 112.1° | 110.4° |
| N1 | C11 | H112 | 111.1° | 110.4° |
| C11 | N1 | C8 | 109.5° | 108.7° |
| C11 | N1 | S1 | 121.6° | 125.6° |
| H111 | C11 | H112 | 105.8° | 110.4° |
| C8 | C9 | H91 | 112.0° | 110.9° |
| C8 | C9 | H92 | 111.0° | 110.5° |
| C9 | C8 | C20 | 103.7° | 109.9° |
| C9 | C8 | N1 | 102.0° | 107.3° |
| C9 | C8 | H8 | 119.5° | 109.8° |
| H91 | C9 | H92 | 106.0° | 110.8° |
| C20 | C8 | N1 | 114.8° | 109.7° |
| C20 | C8 | H8 | 107.7° | 109.8° |
| C8 | C20 | OB | 119.3° | 120.0° |
| C8 | C20 | NA | 119.5° | 120.0° |
| N1 | C8 | H8 | 109.3° | 110.2° |
| C8 | N1 | S1 | 119.1° | 125.6° |
| OB | C20 | NA | 121.0° | 120.0° |
| C20 | NA | OA | 111.4° | 120.0° |
| C20 | NA | HNA | 124.3° | 120.0° |
| OA | NA | HNA | 124.3° | 120.0° |
| NA | OA | HOA | 109.5° | 106.8° |
| N1 | S1 | O1 | 109.4° | 105.7° |
| N1 | S1 | O2 | 108.1° | 105.7° |
| N1 | S1 | C1 | 113.4° | 107.4° |
| O1 | S1 | O2 | 106.9° | 125.4° |
| O1 | S1 | C1 | 108.6° | 105.8° |
| O2 | S1 | C1 | 110.1° | 105.8° |
| S1 | C1 | C2 | 118.1° | 119.9° |
| S1 | C1 | C6 | 122.9° | 119.9° |
| C2 | C1 | C6 | 118.9° | 120.2° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | O3 | 119.8° | 120.0° |
| C5 | C4 | O3 | 120.3° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | O3 | C7 | 118.0° | 106.8° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| O3 | C7 | C10 | 112.2° | 109.5° |
| O3 | C7 | H71 | 108.0° | 109.5° |
| O3 | C7 | H72 | 108.6° | 109.5° |
| C10 | C7 | H71 | 107.9° | 109.5° |
| C10 | C7 | H72 | 108.6° | 109.5° |
| C7 | C10 | C12 | 113.4° | 109.5° |
| C7 | C10 | H101 | 107.3° | 109.5° |
| C7 | C10 | H102 | 108.2° | 109.5° |
| H71 | C7 | H72 | 111.6° | 109.5° |
| C12 | C10 | H101 | 107.3° | 109.5° |
| C12 | C10 | H102 | 108.2° | 109.4° |
| C10 | C12 | C14 | 113.2° | 109.5° |
| C10 | C12 | H121 | 107.4° | 109.5° |
| C10 | C12 | H122 | 108.3° | 109.4° |
| H101 | C10 | H102 | 112.6° | 109.4° |
| C14 | C12 | H121 | 107.4° | 109.5° |
| C14 | C12 | H122 | 108.3° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.4° | 109.5° |
| C12 | C14 | H143 | 109.5° | 109.5° |
| H121 | C12 | H122 | 112.4° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | S2 | O4 | C13 | 122.4° | 135.7° |
| O5 | S2 | O4 | N2 | 118.0° | 114.3° |
| O5 | S2 | C13 | N2 | 120.3° | 109.7° |
| O5 | S2 | C13 | H131 | 110.4° | 169.7° |
| O5 | S2 | C13 | H132 | 9.6° | 70.3° |
| O5 | S2 | C13 | H133 | 129.6° | 49.8° |
| O5 | S2 | N2 | C17 | 133.4° | 51.2° |
| O5 | S2 | N2 | HN2 | 106.5° | 128.8° |
| O4 | S2 | C13 | N2 | 117.5° | 109.8° |
| O4 | S2 | C13 | H131 | 127.4° | 49.8° |
| O4 | S2 | C13 | H132 | 112.6° | 70.2° |
| O4 | S2 | C13 | H133 | 7.4° | 169.8° |
| O4 | S2 | N2 | C17 | 13.5° | 178.8° |
| O4 | S2 | N2 | HN2 | 133.5° | 1.2° |
| S2 | C13 | H131 | H132 | 120.0° | 120.0° |
| S2 | C13 | H131 | H133 | 120.0° | 120.0° |
| S2 | C13 | H132 | H133 | 120.0° | 120.1° |
| C13 | S2 | N2 | C17 | 104.3° | 65.0° |
| C13 | S2 | N2 | HN2 | 15.7° | 115.0° |
| N2 | S2 | C13 | H131 | 9.9° | 60.0° |
| N2 | S2 | C13 | H132 | 130.0° | 180.0° |
| N2 | S2 | C13 | H133 | 110.0° | 60.0° |
| S2 | N2 | C17 | HN2 | 120.0° | 180.0° |
| S2 | N2 | C17 | C11 | 128.3° | 96.4° |
| S2 | N2 | C17 | C9 | 113.3° | 151.3° |
| S2 | N2 | C17 | H17 | 8.2° | 27.4° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| N2 | C17 | C11 | C9 | 121.8° | 118.2° |
| N2 | C17 | C11 | H17 | 116.6° | 123.8° |
| N2 | C17 | C9 | H17 | 116.6° | 123.8° |
| N2 | C17 | C11 | N1 | 123.9° | 155.1° |
| N2 | C17 | C11 | H111 | 114.3° | 86.0° |
| N2 | C17 | C11 | H112 | 3.9° | 36.3° |
| N2 | C17 | C9 | C8 | 146.6° | 153.4° |
| N2 | C17 | C9 | H91 | 24.9° | 88.0° |
| N2 | C17 | C9 | H92 | 93.4° | 35.3° |
| HN2 | N2 | C17 | C11 | 111.7° | 83.6° |
| HN2 | N2 | C17 | C9 | 6.7° | 28.7° |
| HN2 | N2 | C17 | H17 | 128.2° | 152.6° |
| C11 | C17 | C9 | H17 | 120.2° | 118.0° |
| C17 | C11 | N1 | H111 | 121.8° | 118.9° |
| C17 | C11 | N1 | H112 | 120.0° | 118.8° |
| C17 | C11 | H111 | H112 | 121.3° | 122.2° |
| C11 | C17 | C9 | C8 | 23.4° | 35.3° |
| C11 | C17 | C9 | H91 | 98.3° | 153.9° |
| C11 | C17 | C9 | H92 | 143.4° | 82.9° |
| C17 | C11 | N1 | C8 | 21.2° | 24.4° |
| C17 | C11 | N1 | S1 | 166.6° | 156.0° |
| C9 | C17 | C11 | N1 | 2.2° | 37.0° |
| C9 | C17 | C11 | H111 | 123.9° | 155.9° |
| C9 | C17 | C11 | H112 | 117.9° | 81.9° |
| C17 | C9 | C8 | H91 | 121.7° | 118.4° |
| C17 | C9 | C8 | H92 | 120.0° | 118.3° |
| C17 | C9 | H91 | H92 | 121.2° | 123.2° |
| C17 | C9 | C8 | C20 | 84.0° | 97.4° |
| C17 | C9 | C8 | N1 | 35.6° | 21.8° |
| C17 | C9 | C8 | H8 | 156.1° | 141.7° |
| H17 | C17 | C11 | N1 | 119.5° | 81.1° |
| H17 | C17 | C11 | H111 | 2.3° | 37.8° |
| H17 | C17 | C11 | H112 | 120.5° | 160.1° |
| H17 | C17 | C9 | C8 | 96.8° | 82.8° |
| H17 | C17 | C9 | H91 | 141.5° | 35.8° |
| H17 | C17 | C9 | H92 | 23.2° | 159.1° |
| N1 | C11 | H111 | H112 | 121.3° | 122.4° |
| C11 | N1 | C8 | C9 | 35.7° | 1.4° |
| C11 | N1 | C8 | C20 | 75.7° | 120.7° |
| C11 | N1 | C8 | S1 | 146.4° | 179.7° |
| C11 | N1 | C8 | H8 | 163.1° | 118.1° |
| C11 | N1 | S1 | O1 | 178.3° | 27.5° |
| C11 | N1 | S1 | O2 | 62.2° | 162.3° |
| C11 | N1 | S1 | C1 | 60.2° | 85.1° |
| H111 | C11 | N1 | C8 | 100.5° | 143.2° |
| H111 | C11 | N1 | S1 | 44.8° | 37.1° |
| H112 | C11 | N1 | C8 | 141.2° | 94.4° |
| H112 | C11 | N1 | S1 | 73.4° | 85.2° |
| C8 | C9 | H91 | H92 | 121.2° | 123.1° |
| C9 | C8 | C20 | N1 | 110.4° | 117.7° |
| C9 | C8 | C20 | H8 | 127.6° | 120.9° |
| C9 | C8 | N1 | H8 | 127.4° | 119.6° |
| C9 | C8 | C20 | OB | 24.9° | 92.4° |
| C9 | C8 | C20 | NA | 151.7° | 87.6° |
| C9 | C8 | N1 | S1 | 177.9° | 178.9° |
| H91 | C9 | C8 | C20 | 154.3° | 21.0° |
| H91 | C9 | C8 | N1 | 86.1° | 140.3° |
| H91 | C9 | C8 | H8 | 34.4° | 99.9° |
| H92 | C9 | C8 | C20 | 36.1° | 144.3° |
| H92 | C9 | C8 | N1 | 155.6° | 96.4° |
| H92 | C9 | C8 | H8 | 83.8° | 23.4° |
| C20 | C8 | N1 | H8 | 121.2° | 121.1° |
| C8 | C20 | OB | NA | 176.5° | 180.0° |
| C8 | C20 | NA | OA | 160.0° | 180.0° |
| C8 | C20 | NA | HNA | 20.0° | 0.0° |
| C20 | C8 | N1 | S1 | 70.7° | 59.6° |
| N1 | C8 | C20 | OB | 85.5° | 25.3° |
| N1 | C8 | C20 | NA | 98.0° | 154.7° |
| C8 | N1 | S1 | O1 | 39.5° | 152.9° |
| C8 | N1 | S1 | O2 | 155.6° | 18.1° |
| C8 | N1 | S1 | C1 | 82.0° | 94.5° |
| H8 | C8 | C20 | OB | 152.5° | 146.7° |
| H8 | C8 | C20 | NA | 24.1° | 33.3° |
| H8 | C8 | N1 | S1 | 50.5° | 61.6° |
| OB | C20 | NA | OA | 16.5° | 0.0° |
| OB | C20 | NA | HNA | 163.5° | 180.0° |
| C20 | NA | OA | HNA | 180.0° | 180.0° |
| C20 | NA | OA | HOA | 93.8° | 180.0° |
| HNA | NA | OA | HOA | 86.2° | 0.1° |
| N1 | S1 | O1 | O2 | 116.8° | 123.1° |
| N1 | S1 | O1 | C1 | 124.3° | 113.7° |
| N1 | S1 | O2 | C1 | 124.5° | 113.8° |
| N1 | S1 | C1 | C2 | 61.5° | 85.5° |
| N1 | S1 | C1 | C6 | 121.9° | 94.5° |
| O1 | S1 | O2 | C1 | 117.8° | 123.2° |
| O1 | S1 | C1 | C2 | 176.6° | 27.1° |
| O1 | S1 | C1 | C6 | 0.0° | 152.9° |
| O2 | S1 | C1 | C2 | 59.9° | 161.9° |
| O2 | S1 | C1 | C6 | 116.8° | 18.1° |
| S1 | C1 | C2 | C6 | 176.8° | 180.0° |
| S1 | C1 | C2 | C3 | 177.4° | 180.0° |
| S1 | C1 | C2 | H2 | 2.6° | 0.0° |
| S1 | C1 | C6 | C5 | 177.3° | 179.7° |
| S1 | C1 | C6 | H6 | 2.7° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | H6 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | H2 | 179.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.3° |
| C2 | C3 | C4 | O3 | 179.5° | 180.0° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | O3 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 1.6° | 0.6° |
| C3 | C4 | C5 | H5 | 178.4° | 179.9° |
| C3 | C4 | O3 | C7 | 25.2° | 180.0° |
| H3 | C3 | C4 | C5 | 178.3° | 179.8° |
| H3 | C3 | C4 | O3 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.3° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | O3 | C7 | 153.7° | 0.3° |
| O3 | C4 | C5 | C6 | 179.6° | 179.7° |
| O3 | C4 | C5 | H5 | 0.4° | 0.3° |
| C4 | O3 | C7 | C10 | 169.9° | 180.0° |
| C4 | O3 | C7 | H71 | 71.2° | 60.0° |
| C4 | O3 | C7 | H72 | 49.9° | 60.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.4° |
| O3 | C7 | C10 | H71 | 118.8° | 120.0° |
| O3 | C7 | C10 | H72 | 120.0° | 120.0° |
| O3 | C7 | H71 | H72 | 119.3° | 120.0° |
| O3 | C7 | C10 | C12 | 65.9° | 180.0° |
| O3 | C7 | C10 | H101 | 52.4° | 60.0° |
| O3 | C7 | C10 | H102 | 174.1° | 60.0° |
| C10 | C7 | H71 | H72 | 119.2° | 120.0° |
| C7 | C10 | C12 | H101 | 118.3° | 120.0° |
| C7 | C10 | C12 | H102 | 120.0° | 120.0° |
| C7 | C10 | H101 | H102 | 118.9° | 120.0° |
| C7 | C10 | C12 | C14 | 29.8° | 180.0° |
| C7 | C10 | C12 | H121 | 148.1° | 60.0° |
| C7 | C10 | C12 | H122 | 90.3° | 60.0° |
| H71 | C7 | C10 | C12 | 175.3° | 60.0° |
| H71 | C7 | C10 | H101 | 66.5° | 179.9° |
| H71 | C7 | C10 | H102 | 55.3° | 60.0° |
| H72 | C7 | C10 | C12 | 54.1° | 60.0° |
| H72 | C7 | C10 | H101 | 172.4° | 60.0° |
| H72 | C7 | C10 | H102 | 65.9° | 180.0° |
| C12 | C10 | H101 | H102 | 118.9° | 120.0° |
| C10 | C12 | C14 | H121 | 118.4° | 120.0° |
| C10 | C12 | C14 | H122 | 120.0° | 120.0° |
| C10 | C12 | H121 | H122 | 119.0° | 120.0° |
| C10 | C12 | C14 | H141 | 160.6° | 60.0° |
| C10 | C12 | C14 | H142 | 40.6° | 180.0° |
| C10 | C12 | C14 | H143 | 79.4° | 60.0° |
| H101 | C10 | C12 | C14 | 88.5° | 60.0° |
| H101 | C10 | C12 | H121 | 29.9° | 180.0° |
| H101 | C10 | C12 | H122 | 151.5° | 60.0° |
| H102 | C10 | C12 | C14 | 149.7° | 60.0° |
| H102 | C10 | C12 | H121 | 91.9° | 60.0° |
| H102 | C10 | C12 | H122 | 29.7° | 180.0° |
| C14 | C12 | H121 | H122 | 119.0° | 120.0° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| H121 | C12 | C14 | H141 | 81.0° | 180.0° |
| H121 | C12 | C14 | H142 | 159.0° | 60.0° |
| H121 | C12 | C14 | H143 | 39.0° | 60.0° |
| H122 | C12 | C14 | H141 | 40.6° | 60.0° |
| H122 | C12 | C14 | H142 | 79.4° | 60.0° |
| H122 | C12 | C14 | H143 | 160.6° | 180.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
