SPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.76Å | 1.80Å | |
| S1 | N1 | sing | 1.66Å | 1.70Å | |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | HC21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | HC31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.47Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | HC61 | sing | 1.08Å | 1.10Å | |
| O3 | C7 | sing | 1.43Å | 1.33Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C7 | HC73 | sing | 1.09Å | 1.11Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | C20 | sing | 1.51Å | 1.54Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | O4 | doub | 1.21Å | 1.26Å | |
| C12 | O5 | sing | 1.35Å | 1.26Å | |
| O5 | C13 | sing | 1.45Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C20 | NA | sing | 1.35Å | 1.33Å | |
| C20 | OB | doub | 1.21Å | 1.24Å | |
| NA | OA | sing | 1.42Å | 1.41Å | |
| NA | HNA | sing | 0.97Å | 1.02Å | |
| OA | HOA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 112.7° | 125.4° |
| O1 | S1 | C1 | 115.6° | 105.8° |
| O1 | S1 | N1 | 104.1° | 105.8° |
| O2 | S1 | C1 | 112.9° | 105.8° |
| O2 | S1 | N1 | 96.1° | 105.7° |
| C1 | S1 | N1 | 113.5° | 107.3° |
| S1 | C1 | C2 | 119.4° | 119.9° |
| S1 | C1 | C6 | 117.8° | 119.9° |
| S1 | N1 | C8 | 111.5° | 120.6° |
| S1 | N1 | C11 | 118.9° | 120.5° |
| C2 | C1 | C6 | 122.1° | 120.1° |
| C1 | C2 | C3 | 119.2° | 120.1° |
| C1 | C2 | HC21 | 120.2° | 120.0° |
| C1 | C6 | C5 | 117.6° | 120.0° |
| C1 | C6 | HC61 | 120.8° | 120.0° |
| C3 | C2 | HC21 | 120.6° | 119.9° |
| C2 | C3 | C4 | 120.1° | 119.9° |
| C2 | C3 | HC31 | 120.1° | 120.1° |
| C4 | C3 | HC31 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | O3 | 124.1° | 120.1° |
| C5 | C4 | O3 | 116.0° | 120.1° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | HC51 | 119.0° | 120.0° |
| C4 | O3 | C7 | 126.9° | 106.8° |
| C6 | C5 | HC51 | 119.9° | 120.0° |
| C5 | C6 | HC61 | 121.5° | 120.0° |
| O3 | C7 | HC71 | 126.9° | 109.5° |
| O3 | C7 | HC72 | 106.0° | 109.5° |
| O3 | C7 | HC73 | 106.0° | 109.5° |
| HC71 | C7 | HC72 | 106.1° | 109.4° |
| HC71 | C7 | HC73 | 106.2° | 109.4° |
| HC72 | C7 | HC73 | 103.4° | 109.5° |
| C8 | N1 | C11 | 122.9° | 118.8° |
| N1 | C8 | C9 | 107.7° | 108.4° |
| N1 | C8 | C20 | 114.4° | 109.7° |
| N1 | C8 | HC81 | 108.1° | 110.0° |
| N1 | C11 | C10 | 111.4° | 108.6° |
| N1 | C11 | H111 | 111.5° | 109.6° |
| N1 | C11 | H112 | 111.5° | 109.6° |
| C9 | C8 | C20 | 111.5° | 109.6° |
| C9 | C8 | HC81 | 111.1° | 109.6° |
| C8 | C9 | N2 | 112.6° | 108.5° |
| C8 | C9 | HC91 | 111.0° | 109.7° |
| C8 | C9 | HC92 | 111.0° | 109.5° |
| C20 | C8 | HC81 | 103.9° | 109.6° |
| C8 | C20 | NA | 117.7° | 120.0° |
| C8 | C20 | OB | 123.3° | 120.0° |
| N2 | C9 | HC91 | 111.1° | 109.6° |
| N2 | C9 | HC92 | 111.1° | 109.7° |
| C9 | N2 | C10 | 116.0° | 118.9° |
| C9 | N2 | C12 | 120.5° | 120.6° |
| HC91 | C9 | HC92 | 99.2° | 109.7° |
| C10 | N2 | C12 | 122.0° | 120.6° |
| N2 | C10 | C11 | 111.0° | 108.7° |
| N2 | C10 | H101 | 111.6° | 109.6° |
| N2 | C10 | H102 | 111.7° | 109.6° |
| N2 | C12 | O4 | 119.9° | 120.0° |
| N2 | C12 | O5 | 118.5° | 120.0° |
| C11 | C10 | H101 | 111.6° | 109.6° |
| C11 | C10 | H102 | 111.6° | 109.6° |
| C10 | C11 | H111 | 111.5° | 109.7° |
| C10 | C11 | H112 | 111.5° | 109.6° |
| H101 | C10 | H102 | 98.8° | 109.8° |
| H111 | C11 | H112 | 98.9° | 109.8° |
| O4 | C12 | O5 | 121.6° | 119.9° |
| C12 | O5 | C13 | 125.1° | 120.0° |
| O5 | C13 | C14 | 111.6° | 109.5° |
| O5 | C13 | H131 | 111.4° | 109.5° |
| O5 | C13 | H132 | 111.4° | 109.5° |
| C14 | C13 | H131 | 111.4° | 109.4° |
| C14 | C13 | H132 | 111.4° | 109.5° |
| C13 | C14 | C15 | 116.3° | 120.1° |
| C13 | C14 | C19 | 117.2° | 120.0° |
| H131 | C13 | H132 | 99.0° | 109.5° |
| C15 | C14 | C19 | 126.5° | 119.9° |
| C14 | C15 | C16 | 118.7° | 120.1° |
| C14 | C15 | H151 | 120.5° | 120.0° |
| C14 | C19 | C18 | 114.2° | 120.1° |
| C14 | C19 | H191 | 122.5° | 120.0° |
| C16 | C15 | H151 | 120.9° | 120.0° |
| C15 | C16 | C17 | 117.1° | 119.9° |
| C15 | C16 | H161 | 121.1° | 120.0° |
| C17 | C16 | H161 | 121.8° | 120.0° |
| C16 | C17 | C18 | 122.3° | 120.0° |
| C16 | C17 | H171 | 118.7° | 119.9° |
| C18 | C17 | H171 | 118.9° | 120.0° |
| C17 | C18 | C19 | 121.3° | 120.0° |
| C17 | C18 | H181 | 119.6° | 120.0° |
| C19 | C18 | H181 | 119.2° | 120.0° |
| C18 | C19 | H191 | 123.3° | 120.0° |
| NA | C20 | OB | 118.9° | 120.0° |
| C20 | NA | OA | 112.8° | 120.0° |
| C20 | NA | HNA | 121.0° | 120.0° |
| OA | NA | HNA | 126.3° | 120.0° |
| NA | OA | HOA | 112.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 133.2° | 123.2° |
| O1 | S1 | O2 | N1 | 108.0° | 123.1° |
| O1 | S1 | C1 | N1 | 120.2° | 112.6° |
| O1 | S1 | C1 | C2 | 168.3° | 129.7° |
| O1 | S1 | C1 | C6 | 2.3° | 50.3° |
| O1 | S1 | N1 | C8 | 40.6° | 160.9° |
| O1 | S1 | N1 | C11 | 167.2° | 18.7° |
| O2 | S1 | C1 | N1 | 108.0° | 112.6° |
| O2 | S1 | C1 | C2 | 36.5° | 5.2° |
| O2 | S1 | C1 | C6 | 134.1° | 174.9° |
| O2 | S1 | N1 | C8 | 155.9° | 26.1° |
| O2 | S1 | N1 | C11 | 51.9° | 153.5° |
| S1 | C1 | C2 | C6 | 170.2° | 179.9° |
| S1 | C1 | C2 | C3 | 169.6° | 179.9° |
| S1 | C1 | C2 | HC21 | 10.3° | 0.0° |
| S1 | C1 | C6 | C5 | 169.9° | 179.7° |
| S1 | C1 | C6 | HC61 | 10.1° | 0.0° |
| C1 | S1 | N1 | C8 | 85.9° | 86.5° |
| C1 | S1 | N1 | C11 | 66.3° | 93.9° |
| N1 | S1 | C1 | C2 | 71.5° | 117.7° |
| N1 | S1 | C1 | C6 | 117.9° | 62.4° |
| S1 | N1 | C8 | C11 | 150.9° | 179.6° |
| S1 | N1 | C8 | C9 | 164.7° | 124.8° |
| S1 | N1 | C8 | C20 | 70.7° | 5.2° |
| S1 | N1 | C8 | HC81 | 44.5° | 115.4° |
| S1 | N1 | C11 | C10 | 167.1° | 124.9° |
| S1 | N1 | C11 | H111 | 67.7° | 5.1° |
| S1 | N1 | C11 | H112 | 41.8° | 115.4° |
| C1 | C2 | C3 | HC21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | HC31 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | HC61 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | HC21 | 179.5° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.7° |
| C1 | C6 | C5 | HC61 | 180.0° | 179.7° |
| C1 | C6 | C5 | HC51 | 179.9° | 180.0° |
| C2 | C3 | C4 | HC31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C2 | C3 | C4 | O3 | 178.4° | 180.0° |
| HC21 | C2 | C3 | C4 | 180.0° | 180.0° |
| HC21 | C2 | C3 | HC31 | 0.0° | 0.1° |
| C3 | C4 | C5 | O3 | 178.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.6° |
| C3 | C4 | C5 | HC51 | 179.4° | 179.9° |
| C3 | C4 | O3 | C7 | 28.5° | 180.0° |
| HC31 | C3 | C4 | C5 | 179.4° | 179.7° |
| HC31 | C3 | C4 | O3 | 1.6° | 0.1° |
| C4 | C5 | C6 | HC51 | 180.0° | 179.3° |
| C4 | C5 | C6 | HC61 | 179.9° | 179.6° |
| C5 | C4 | O3 | C7 | 153.5° | 0.3° |
| O3 | C4 | C5 | C6 | 178.7° | 179.7° |
| O3 | C4 | C5 | HC51 | 1.4° | 0.3° |
| C4 | O3 | C7 | HC71 | 180.0° | 180.0° |
| C4 | O3 | C7 | HC72 | 54.8° | 60.0° |
| C4 | O3 | C7 | HC73 | 54.7° | 60.0° |
| HC51 | C5 | C6 | HC61 | 0.1° | 0.3° |
| O3 | C7 | HC71 | HC72 | 125.2° | 120.0° |
| O3 | C7 | HC71 | HC73 | 125.3° | 120.0° |
| O3 | C7 | HC72 | HC73 | 111.4° | 120.0° |
| HC71 | C7 | HC72 | HC73 | 111.5° | 119.9° |
| N1 | C8 | C9 | C20 | 126.3° | 119.7° |
| N1 | C8 | C9 | HC81 | 118.2° | 120.1° |
| N1 | C8 | C20 | HC81 | 117.6° | 120.9° |
| N1 | C8 | C9 | N2 | 46.5° | 49.6° |
| N1 | C8 | C9 | HC91 | 78.9° | 70.1° |
| N1 | C8 | C9 | HC92 | 171.7° | 169.4° |
| C8 | N1 | C11 | C10 | 44.1° | 55.5° |
| C8 | N1 | C11 | H111 | 81.2° | 175.3° |
| C8 | N1 | C11 | H112 | 169.3° | 64.2° |
| N1 | C8 | C20 | NA | 117.1° | 116.2° |
| N1 | C8 | C20 | OB | 63.4° | 63.8° |
| C11 | N1 | C8 | C9 | 44.4° | 55.6° |
| C11 | N1 | C8 | C20 | 80.3° | 175.2° |
| C11 | N1 | C8 | HC81 | 164.5° | 64.2° |
| N1 | C11 | C10 | N2 | 43.5° | 49.4° |
| N1 | C11 | C10 | H111 | 125.2° | 119.7° |
| N1 | C11 | C10 | H112 | 125.2° | 119.7° |
| N1 | C11 | C10 | H101 | 81.7° | 70.3° |
| N1 | C11 | C10 | H102 | 168.7° | 169.1° |
| N1 | C11 | H111 | H112 | 117.4° | 120.4° |
| C9 | C8 | C20 | HC81 | 119.8° | 120.2° |
| C8 | C9 | N2 | HC91 | 125.3° | 119.8° |
| C8 | C9 | N2 | HC92 | 125.3° | 119.6° |
| C8 | C9 | HC91 | HC92 | 116.9° | 120.4° |
| C8 | C9 | N2 | C10 | 55.7° | 55.3° |
| C8 | C9 | N2 | C12 | 138.0° | 124.7° |
| C9 | C8 | C20 | NA | 120.3° | 124.9° |
| C9 | C8 | C20 | OB | 59.2° | 55.1° |
| C20 | C8 | C9 | N2 | 79.9° | 169.3° |
| C20 | C8 | C9 | HC91 | 154.8° | 49.6° |
| C20 | C8 | C9 | HC92 | 45.4° | 70.9° |
| C8 | C20 | NA | OB | 179.5° | 180.0° |
| C8 | C20 | NA | OA | 171.3° | 180.0° |
| C8 | C20 | NA | HNA | 8.7° | 0.0° |
| HC81 | C8 | C9 | N2 | 164.7° | 70.5° |
| HC81 | C8 | C9 | HC91 | 39.3° | 169.8° |
| HC81 | C8 | C9 | HC92 | 70.1° | 49.3° |
| HC81 | C8 | C20 | NA | 0.5° | 4.6° |
| HC81 | C8 | C20 | OB | 179.0° | 175.3° |
| N2 | C9 | HC91 | HC92 | 116.9° | 120.5° |
| C9 | N2 | C10 | C12 | 166.1° | 179.9° |
| C9 | N2 | C10 | C11 | 53.0° | 55.2° |
| C9 | N2 | C10 | H101 | 72.3° | 64.5° |
| C9 | N2 | C10 | H102 | 178.2° | 175.0° |
| C9 | N2 | C12 | O4 | 176.4° | 0.1° |
| C9 | N2 | C12 | O5 | 4.0° | 180.0° |
| HC91 | C9 | N2 | C10 | 69.6° | 64.5° |
| HC91 | C9 | N2 | C12 | 96.8° | 115.5° |
| HC92 | C9 | N2 | C10 | 179.0° | 174.9° |
| HC92 | C9 | N2 | C12 | 12.7° | 5.0° |
| N2 | C10 | C11 | H101 | 125.2° | 119.7° |
| N2 | C10 | C11 | H102 | 125.3° | 119.7° |
| N2 | C10 | H101 | H102 | 117.6° | 120.4° |
| N2 | C10 | C11 | H111 | 81.8° | 169.1° |
| N2 | C10 | C11 | H112 | 168.7° | 70.3° |
| C10 | N2 | C12 | O4 | 18.0° | 180.0° |
| C10 | N2 | C12 | O5 | 161.6° | 0.1° |
| C12 | N2 | C10 | C11 | 140.9° | 124.7° |
| C12 | N2 | C10 | H101 | 93.9° | 115.5° |
| C12 | N2 | C10 | H102 | 15.6° | 5.0° |
| N2 | C12 | O4 | O5 | 179.6° | 179.9° |
| N2 | C12 | O5 | C13 | 158.9° | 180.0° |
| C11 | C10 | H101 | H102 | 117.6° | 120.4° |
| C10 | C11 | H111 | H112 | 117.4° | 120.5° |
| H101 | C10 | C11 | H111 | 153.0° | 49.4° |
| H101 | C10 | C11 | H112 | 43.5° | 170.0° |
| H102 | C10 | C11 | H111 | 43.5° | 71.1° |
| H102 | C10 | C11 | H112 | 66.0° | 49.5° |
| O4 | C12 | O5 | C13 | 20.7° | 0.0° |
| C12 | O5 | C13 | C14 | 179.7° | 179.9° |
| C12 | O5 | C13 | H131 | 55.1° | 60.0° |
| C12 | O5 | C13 | H132 | 54.5° | 60.0° |
| O5 | C13 | C14 | H131 | 125.2° | 120.0° |
| O5 | C13 | C14 | H132 | 125.2° | 120.0° |
| O5 | C13 | H131 | H132 | 117.4° | 120.0° |
| O5 | C13 | C14 | C15 | 10.8° | 90.0° |
| O5 | C13 | C14 | C19 | 167.8° | 90.3° |
| C14 | C13 | H131 | H132 | 117.3° | 120.0° |
| C13 | C14 | C15 | C19 | 178.5° | 179.7° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C15 | H151 | 1.1° | 0.0° |
| C13 | C14 | C19 | C18 | 179.0° | 179.8° |
| C13 | C14 | C19 | H191 | 1.0° | 0.2° |
| H131 | C13 | C14 | C15 | 114.4° | 30.0° |
| H131 | C13 | C14 | C19 | 67.0° | 149.7° |
| H132 | C13 | C14 | C15 | 136.1° | 150.0° |
| H132 | C13 | C14 | C19 | 42.6° | 29.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.9° |
| C15 | C14 | C19 | C18 | 0.5° | 0.5° |
| C15 | C14 | C19 | H191 | 179.4° | 180.0° |
| C19 | C14 | C15 | C16 | 0.3° | 0.3° |
| C19 | C14 | C15 | H151 | 179.6° | 179.7° |
| C14 | C19 | C18 | C17 | 0.5° | 0.5° |
| C14 | C19 | C18 | H191 | 179.9° | 179.5° |
| C14 | C19 | C18 | H181 | 179.5° | 179.7° |
| C15 | C16 | C17 | H161 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| H151 | C15 | C16 | C17 | 179.8° | 180.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| H161 | C16 | C17 | C18 | 179.9° | 180.0° |
| H161 | C16 | C17 | H171 | 0.1° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.8° |
| C17 | C18 | C19 | H191 | 179.4° | 180.0° |
| H171 | C17 | C18 | C19 | 179.6° | 179.8° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H181 | C18 | C19 | H191 | 0.5° | 0.2° |
| C20 | NA | OA | HNA | 180.0° | 180.0° |
| C20 | NA | OA | HOA | 180.0° | 180.0° |
| OB | C20 | NA | OA | 8.3° | 0.0° |
| OB | C20 | NA | HNA | 171.8° | 180.0° |
| HNA | NA | OA | HOA | 0.0° | 0.0° |
