1C2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S1 | sing | 1.42Å | 1.47Å | |
| O6 | HO6 | sing | 5.83Å | 0.95Å | |
| S1 | O4 | doub | 1.52Å | 1.46Å | |
| S1 | O5 | doub | 1.42Å | 1.48Å | |
| S1 | N3 | sing | 1.66Å | 1.62Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C7 | O3 | doub | 1.22Å | 1.22Å | |
| C7 | O2 | sing | 1.35Å | 1.44Å | |
| O2 | C8 | sing | 1.45Å | 1.44Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | O6 | HO6 | 110.1° | 76.8° |
| O6 | S1 | O4 | 110.1° | 105.7° |
| O6 | S1 | O5 | 114.0° | 125.4° |
| O6 | S1 | N3 | 105.1° | 105.8° |
| O4 | S1 | O5 | 115.3° | 105.8° |
| O4 | S1 | N3 | 107.7° | 107.4° |
| O5 | S1 | N3 | 103.8° | 105.8° |
| S1 | N3 | C15 | 121.8° | 120.1° |
| S1 | N3 | HN3 | 107.8° | 120.0° |
| C15 | N3 | HN3 | 107.8° | 120.0° |
| N3 | C15 | C16 | 120.2° | 120.2° |
| N3 | C15 | C14 | 121.0° | 120.3° |
| C16 | C15 | C14 | 118.8° | 119.6° |
| C15 | C16 | C1 | 119.6° | 119.7° |
| C15 | C16 | H16 | 120.0° | 120.2° |
| C15 | C14 | C13 | 122.0° | 120.5° |
| C15 | C14 | H14 | 119.0° | 119.8° |
| C1 | C16 | H16 | 120.4° | 120.1° |
| C16 | C1 | C2 | 120.2° | 120.7° |
| C16 | C1 | H1 | 120.2° | 119.7° |
| C13 | C14 | H14 | 119.0° | 119.7° |
| C14 | C13 | C12 | 121.2° | 117.8° |
| C14 | C13 | C2 | 118.2° | 119.9° |
| C12 | C13 | C2 | 120.5° | 122.3° |
| C13 | C12 | N2 | 113.7° | 109.7° |
| C13 | C12 | H121 | 110.7° | 109.4° |
| C13 | C12 | H122 | 110.6° | 109.5° |
| C13 | C2 | C3 | 118.5° | 122.8° |
| C13 | C2 | C1 | 121.2° | 119.6° |
| N2 | C12 | H121 | 110.7° | 109.4° |
| N2 | C12 | H122 | 110.7° | 109.3° |
| C12 | N2 | C7 | 120.0° | 121.3° |
| C12 | N2 | C4 | 120.8° | 117.4° |
| H121 | C12 | H122 | 99.6° | 109.5° |
| C7 | N2 | C4 | 119.2° | 121.3° |
| N2 | C7 | O3 | 126.7° | 120.0° |
| N2 | C7 | O2 | 112.4° | 120.0° |
| N2 | C4 | C5 | 111.6° | 109.8° |
| N2 | C4 | C3 | 108.4° | 107.9° |
| N2 | C4 | H4 | 110.9° | 109.7° |
| O3 | C7 | O2 | 120.9° | 120.0° |
| C7 | O2 | C8 | 129.3° | 120.0° |
| O2 | C8 | C11 | 106.7° | 109.5° |
| O2 | C8 | C10 | 110.3° | 109.5° |
| O2 | C8 | C9 | 107.7° | 109.5° |
| C11 | C8 | C10 | 110.8° | 109.4° |
| C11 | C8 | C9 | 108.3° | 109.5° |
| C8 | C11 | H111 | 113.2° | 109.5° |
| C8 | C11 | H112 | 106.8° | 109.4° |
| C8 | C11 | H113 | 113.2° | 109.4° |
| C10 | C8 | C9 | 112.8° | 109.5° |
| C8 | C10 | H101 | 111.9° | 109.5° |
| C8 | C10 | H102 | 110.3° | 109.5° |
| C8 | C10 | H103 | 111.9° | 109.5° |
| C8 | C9 | H91 | 112.9° | 109.5° |
| C8 | C9 | H92 | 107.7° | 109.5° |
| C8 | C9 | H93 | 112.9° | 109.5° |
| H111 | C11 | H112 | 113.2° | 109.5° |
| H111 | C11 | H113 | 97.2° | 109.5° |
| H112 | C11 | H113 | 113.3° | 109.6° |
| H101 | C10 | H102 | 111.9° | 109.5° |
| H101 | C10 | H103 | 98.5° | 109.4° |
| H102 | C10 | H103 | 111.9° | 109.4° |
| H91 | C9 | H92 | 112.9° | 109.4° |
| H91 | C9 | H93 | 97.5° | 109.5° |
| H92 | C9 | H93 | 112.9° | 109.5° |
| C5 | C4 | C3 | 115.1° | 109.8° |
| C5 | C4 | H4 | 103.6° | 109.8° |
| C4 | C5 | O1 | 120.9° | 120.0° |
| C4 | C5 | N1 | 117.6° | 120.0° |
| C3 | C4 | H4 | 107.1° | 109.8° |
| C4 | C3 | C2 | 109.1° | 110.9° |
| C4 | C3 | H31 | 112.3° | 109.2° |
| C4 | C3 | H32 | 112.3° | 109.2° |
| O1 | C5 | N1 | 121.4° | 120.0° |
| C5 | N1 | C6 | 120.4° | 120.0° |
| C5 | N1 | HN1 | 115.1° | 120.0° |
| C6 | N1 | HN1 | 124.5° | 120.0° |
| N1 | C6 | H61 | 108.3° | 109.5° |
| N1 | C6 | H62 | 120.4° | 109.4° |
| N1 | C6 | H63 | 108.3° | 109.5° |
| H61 | C6 | H62 | 108.3° | 109.5° |
| H61 | C6 | H63 | 101.7° | 109.5° |
| H62 | C6 | H63 | 108.3° | 109.5° |
| C2 | C3 | H31 | 112.4° | 109.2° |
| C2 | C3 | H32 | 112.4° | 109.2° |
| C3 | C2 | C1 | 120.4° | 117.6° |
| H31 | C3 | H32 | 98.1° | 109.1° |
| C2 | C1 | H1 | 119.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S1 | O4 | O5 | 130.6° | 134.8° |
| O6 | S1 | O4 | N3 | 114.0° | 112.6° |
| O6 | S1 | O5 | N3 | 113.7° | 123.2° |
| O6 | S1 | N3 | C15 | 52.8° | 47.6° |
| O6 | S1 | N3 | HN3 | 72.5° | 132.5° |
| HO6 | O6 | S1 | O4 | 180.0° | 84.7° |
| HO6 | O6 | S1 | O5 | 48.7° | 152.2° |
| HO6 | O6 | S1 | N3 | 64.3° | 29.0° |
| O4 | S1 | O5 | N3 | 117.6° | 113.7° |
| O4 | S1 | N3 | C15 | 64.6° | 65.0° |
| O4 | S1 | N3 | HN3 | 170.2° | 115.0° |
| O5 | S1 | N3 | C15 | 172.7° | 177.6° |
| O5 | S1 | N3 | HN3 | 47.5° | 2.4° |
| S1 | N3 | C15 | HN3 | 125.3° | 180.0° |
| S1 | N3 | C15 | C16 | 89.8° | 44.9° |
| S1 | N3 | C15 | C14 | 92.5° | 134.9° |
| N3 | C15 | C16 | C14 | 177.7° | 179.9° |
| N3 | C15 | C16 | C1 | 179.0° | 179.8° |
| N3 | C15 | C16 | H16 | 1.0° | 0.1° |
| N3 | C15 | C14 | C13 | 178.6° | 180.0° |
| N3 | C15 | C14 | H14 | 1.4° | 0.2° |
| HN3 | N3 | C15 | C16 | 144.9° | 135.1° |
| HN3 | N3 | C15 | C14 | 32.7° | 45.0° |
| C15 | C16 | C1 | H16 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.9° | 0.1° |
| C16 | C15 | C14 | H14 | 179.1° | 179.9° |
| C15 | C16 | C1 | C2 | 1.0° | 0.1° |
| C15 | C16 | C1 | H1 | 179.1° | 179.9° |
| C14 | C15 | C16 | C1 | 1.3° | 0.3° |
| C14 | C15 | C16 | H16 | 178.7° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.8° | 178.9° |
| C15 | C14 | C13 | C2 | 0.1° | 0.4° |
| C16 | C1 | C2 | C13 | 0.2° | 0.4° |
| C16 | C1 | C2 | C3 | 179.5° | 179.6° |
| C16 | C1 | C2 | H1 | 180.0° | 180.0° |
| H16 | C16 | C1 | C2 | 179.1° | 180.0° |
| H16 | C16 | C1 | H1 | 0.9° | 0.0° |
| C14 | C13 | C12 | C2 | 179.9° | 179.3° |
| C14 | C13 | C12 | N2 | 158.3° | 169.2° |
| C14 | C13 | C12 | H121 | 76.4° | 49.2° |
| C14 | C13 | C12 | H122 | 33.0° | 70.8° |
| C14 | C13 | C2 | C3 | 179.9° | 179.3° |
| C14 | C13 | C2 | C1 | 0.2° | 0.6° |
| H14 | C14 | C13 | C12 | 0.2° | 1.3° |
| H14 | C14 | C13 | C2 | 179.9° | 179.5° |
| C13 | C12 | N2 | H121 | 125.3° | 120.1° |
| C13 | C12 | N2 | H122 | 125.2° | 120.0° |
| C13 | C12 | H121 | H122 | 116.5° | 119.9° |
| C13 | C12 | N2 | C7 | 178.3° | 135.6° |
| C13 | C12 | N2 | C4 | 1.1° | 44.3° |
| C12 | C13 | C2 | C3 | 0.2° | 1.4° |
| C12 | C13 | C2 | C1 | 179.8° | 178.6° |
| C2 | C13 | C12 | N2 | 21.8° | 11.5° |
| C2 | C13 | C12 | H121 | 103.5° | 131.6° |
| C2 | C13 | C12 | H122 | 147.0° | 108.5° |
| C13 | C2 | C3 | C4 | 41.4° | 20.2° |
| C13 | C2 | C3 | C1 | 179.6° | 179.9° |
| C13 | C2 | C3 | H31 | 83.9° | 100.2° |
| C13 | C2 | C3 | H32 | 166.6° | 140.6° |
| C13 | C2 | C1 | H1 | 179.9° | 179.6° |
| N2 | C12 | H121 | H122 | 116.5° | 119.8° |
| C12 | N2 | C7 | C4 | 179.4° | 179.9° |
| C12 | N2 | C7 | O3 | 179.8° | 173.9° |
| C12 | N2 | C7 | O2 | 0.4° | 6.1° |
| C12 | N2 | C4 | C5 | 86.4° | 176.2° |
| C12 | N2 | C4 | C3 | 41.3° | 64.1° |
| C12 | N2 | C4 | H4 | 158.7° | 55.5° |
| H121 | C12 | N2 | C7 | 53.0° | 15.5° |
| H121 | C12 | N2 | C4 | 126.4° | 164.4° |
| H122 | C12 | N2 | C7 | 56.5° | 104.4° |
| H122 | C12 | N2 | C4 | 124.1° | 75.7° |
| N2 | C7 | O3 | O2 | 179.8° | 180.0° |
| N2 | C7 | O2 | C8 | 173.2° | 179.9° |
| C7 | N2 | C4 | C5 | 94.2° | 3.9° |
| C7 | N2 | C4 | C3 | 138.1° | 115.8° |
| C7 | N2 | C4 | H4 | 20.8° | 124.6° |
| C4 | N2 | C7 | O3 | 0.3° | 6.0° |
| C4 | N2 | C7 | O2 | 179.8° | 174.0° |
| N2 | C4 | C5 | C3 | 124.0° | 118.5° |
| N2 | C4 | C5 | H4 | 119.4° | 120.7° |
| N2 | C4 | C3 | H4 | 119.8° | 119.6° |
| N2 | C4 | C5 | O1 | 172.5° | 93.7° |
| N2 | C4 | C5 | N1 | 7.7° | 86.3° |
| N2 | C4 | C3 | C2 | 60.1° | 47.5° |
| N2 | C4 | C3 | H31 | 65.2° | 72.9° |
| N2 | C4 | C3 | H32 | 174.7° | 167.9° |
| O3 | C7 | O2 | C8 | 6.6° | 0.0° |
| C7 | O2 | C8 | C11 | 169.5° | 60.0° |
| C7 | O2 | C8 | C10 | 70.0° | 180.0° |
| C7 | O2 | C8 | C9 | 53.4° | 60.0° |
| O2 | C8 | C11 | C10 | 120.1° | 120.0° |
| O2 | C8 | C11 | C9 | 115.7° | 120.0° |
| O2 | C8 | C10 | C9 | 120.4° | 120.0° |
| O2 | C8 | C11 | H111 | 54.7° | 59.9° |
| O2 | C8 | C11 | H112 | 180.0° | 180.0° |
| O2 | C8 | C11 | H113 | 54.7° | 60.0° |
| O2 | C8 | C10 | H101 | 54.7° | 60.0° |
| O2 | C8 | C10 | H102 | 180.0° | 180.0° |
| O2 | C8 | C10 | H103 | 54.8° | 60.0° |
| O2 | C8 | C9 | H91 | 54.7° | 60.0° |
| O2 | C8 | C9 | H92 | 180.0° | 180.0° |
| O2 | C8 | C9 | H93 | 54.7° | 60.0° |
| C11 | C8 | C10 | C9 | 121.6° | 120.0° |
| C8 | C11 | H111 | H112 | 121.7° | 120.0° |
| C8 | C11 | H111 | H113 | 119.1° | 119.9° |
| C8 | C11 | H112 | H113 | 125.3° | 119.9° |
| C11 | C8 | C10 | H101 | 63.2° | 180.0° |
| C11 | C8 | C10 | H102 | 62.0° | 60.0° |
| C11 | C8 | C10 | H103 | 172.7° | 60.0° |
| C11 | C8 | C9 | H91 | 169.8° | 60.0° |
| C11 | C8 | C9 | H92 | 64.9° | 59.9° |
| C11 | C8 | C9 | H93 | 60.4° | 180.0° |
| C10 | C8 | C11 | H111 | 174.8° | 60.0° |
| C10 | C8 | C11 | H112 | 59.9° | 60.0° |
| C10 | C8 | C11 | H113 | 65.4° | 180.0° |
| C8 | C10 | H101 | H102 | 124.3° | 120.0° |
| C8 | C10 | H101 | H103 | 117.8° | 120.0° |
| C8 | C10 | H102 | H103 | 125.3° | 120.0° |
| C10 | C8 | C9 | H91 | 67.2° | 180.0° |
| C10 | C8 | C9 | H92 | 58.1° | 60.0° |
| C10 | C8 | C9 | H93 | 176.6° | 60.0° |
| C9 | C8 | C11 | H111 | 61.0° | 180.0° |
| C9 | C8 | C11 | H112 | 64.3° | 60.0° |
| C9 | C8 | C11 | H113 | 170.4° | 60.0° |
| C9 | C8 | C10 | H101 | 175.2° | 60.0° |
| C9 | C8 | C10 | H102 | 59.6° | 60.0° |
| C9 | C8 | C10 | H103 | 65.7° | 180.0° |
| C8 | C9 | H91 | H92 | 122.5° | 120.0° |
| C8 | C9 | H91 | H93 | 118.8° | 120.0° |
| C8 | C9 | H92 | H93 | 125.3° | 120.0° |
| H111 | C11 | H112 | H113 | 109.4° | 120.1° |
| H101 | C10 | H102 | H103 | 109.5° | 119.9° |
| H91 | C9 | H92 | H93 | 109.4° | 120.0° |
| C5 | C4 | C3 | H4 | 114.5° | 120.8° |
| C4 | C5 | O1 | N1 | 179.7° | 180.0° |
| C4 | C5 | N1 | C6 | 179.9° | 180.0° |
| C4 | C5 | N1 | HN1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 65.7° | 167.1° |
| C5 | C4 | C3 | H31 | 169.1° | 46.7° |
| C5 | C4 | C3 | H32 | 59.6° | 72.5° |
| C3 | C4 | C5 | O1 | 48.5° | 24.8° |
| C3 | C4 | C5 | N1 | 131.8° | 155.2° |
| C4 | C3 | C2 | H31 | 125.3° | 120.4° |
| C4 | C3 | C2 | H32 | 125.2° | 120.4° |
| C4 | C3 | H31 | H32 | 118.3° | 119.3° |
| C4 | C3 | C2 | C1 | 138.3° | 159.9° |
| H4 | C4 | C5 | O1 | 68.1° | 145.6° |
| H4 | C4 | C5 | N1 | 111.7° | 34.4° |
| H4 | C4 | C3 | C2 | 179.8° | 72.1° |
| H4 | C4 | C3 | H31 | 54.6° | 167.5° |
| H4 | C4 | C3 | H32 | 54.9° | 48.3° |
| O1 | C5 | N1 | C6 | 0.2° | 0.0° |
| O1 | C5 | N1 | HN1 | 179.8° | 180.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C6 | H61 | 54.7° | 60.0° |
| C5 | N1 | C6 | H62 | 180.0° | 180.0° |
| C5 | N1 | C6 | H63 | 54.7° | 60.0° |
| N1 | C6 | H61 | H62 | 132.1° | 119.9° |
| N1 | C6 | H61 | H63 | 113.9° | 120.1° |
| N1 | C6 | H62 | H63 | 125.3° | 120.0° |
| HN1 | N1 | C6 | H61 | 125.2° | 119.9° |
| HN1 | N1 | C6 | H62 | 0.0° | 0.0° |
| HN1 | N1 | C6 | H63 | 125.3° | 120.0° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| C2 | C3 | H31 | H32 | 118.3° | 119.3° |
| C3 | C2 | C1 | H1 | 0.5° | 0.4° |
| H31 | C3 | C2 | C1 | 96.5° | 79.7° |
| H32 | C3 | C2 | C1 | 13.0° | 39.5° |
