KOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C9 | sing | 1.82Å | 1.79Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | O1 | sing | 1.42Å | 1.41Å | |
| C2 | N1 | doub | 1.30Å | 1.28Å | |
| C2 | C7 | sing | 1.48Å | 1.49Å | |
| N2 | C7 | sing | 1.35Å | 1.32Å | |
| N2 | C8 | sing | 1.46Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.42Å | |
| N3 | C10 | sing | 1.33Å | 1.31Å | |
| N3 | C9 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| O4 | C10 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.30Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O6 | C15 | doub | 1.21Å | 1.24Å | |
| C7 | O3 | doub | 1.22Å | 1.22Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | C16 | doub | 1.22Å | 1.24Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C8 | sing | 1.50Å | 1.56Å | |
| C11 | N3 | sing | 1.41Å | 1.43Å | |
| C12 | C11 | doub | 1.33Å | 1.30Å | |
| C12 | C13 | sing | 1.49Å | 1.50Å | |
| C13 | S | sing | 1.82Å | 1.84Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | O5 | sing | 1.45Å | 1.50Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | N4 | sing | 1.35Å | 1.35Å | |
| C15 | O5 | sing | 1.35Å | 1.33Å | |
| C16 | O7 | sing | 1.35Å | 1.27Å | |
| C16 | C11 | sing | 1.47Å | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C9 | N3 | 109.8° | 106.3° |
| S | C9 | C8 | 120.1° | 115.7° |
| S | C9 | H9 | 110.1° | 114.0° |
| C9 | S | C13 | 93.9° | 100.7° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.5° |
| O1 | C1 | H1B | 109.4° | 109.5° |
| C1 | O1 | N1 | 108.6° | 114.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O1 | N1 | C2 | 111.6° | 120.0° |
| N1 | C2 | C7 | 125.0° | 120.0° |
| N1 | C2 | C3 | 117.9° | 120.0° |
| C2 | C7 | N2 | 113.1° | 120.0° |
| C7 | C2 | C3 | 117.1° | 120.0° |
| C2 | C7 | O3 | 122.4° | 120.0° |
| C7 | N2 | C8 | 123.4° | 120.0° |
| C7 | N2 | HN2 | 118.3° | 120.0° |
| N2 | C7 | O3 | 124.4° | 120.0° |
| C8 | N2 | HN2 | 118.3° | 120.1° |
| N2 | C8 | H8 | 112.4° | 113.1° |
| N2 | C8 | C9 | 121.5° | 113.9° |
| N2 | C8 | C10 | 113.0° | 114.0° |
| O2 | C3 | C2 | 115.8° | 126.0° |
| O2 | C3 | C4 | 109.6° | 108.1° |
| C3 | O2 | C6 | 105.2° | 109.4° |
| C2 | C3 | C4 | 134.6° | 126.0° |
| C10 | N3 | C9 | 96.4° | 92.6° |
| N3 | C10 | O4 | 137.0° | 133.4° |
| N3 | C10 | C8 | 91.5° | 93.1° |
| C10 | N3 | C11 | 139.5° | 139.9° |
| N3 | C9 | C8 | 86.6° | 86.7° |
| N3 | C9 | H9 | 114.6° | 115.2° |
| C9 | N3 | C11 | 124.0° | 127.1° |
| C3 | C4 | H4 | 126.9° | 126.7° |
| C3 | C4 | C5 | 106.1° | 106.7° |
| H4 | C4 | C5 | 127.0° | 126.6° |
| HN4 | N4 | HN4A | 120.0° | 120.0° |
| HN4 | N4 | C15 | 120.0° | 120.0° |
| HN4A | N4 | C15 | 120.0° | 120.0° |
| O4 | C10 | C8 | 131.4° | 133.5° |
| C4 | C5 | C6 | 107.7° | 107.1° |
| C4 | C5 | H5 | 126.2° | 126.5° |
| C6 | C5 | H5 | 126.1° | 126.4° |
| C5 | C6 | O2 | 111.3° | 108.7° |
| C5 | C6 | H6 | 124.3° | 125.7° |
| O2 | C6 | H6 | 124.4° | 125.6° |
| O6 | C15 | N4 | 128.0° | 120.0° |
| O6 | C15 | O5 | 123.7° | 119.9° |
| HO7 | O7 | C16 | 109.5° | 117.0° |
| H8 | C8 | C9 | 111.2° | 114.0° |
| H8 | C8 | C10 | 110.8° | 114.1° |
| O8 | C16 | O7 | 121.8° | 119.9° |
| O8 | C16 | C11 | 120.2° | 120.0° |
| C8 | C9 | H9 | 113.8° | 115.7° |
| C9 | C8 | C10 | 84.8° | 84.8° |
| N3 | C11 | C12 | 118.1° | 120.1° |
| N3 | C11 | C16 | 113.7° | 120.0° |
| C11 | C12 | C13 | 128.5° | 128.2° |
| C11 | C12 | C14 | 120.5° | 115.9° |
| C12 | C11 | C16 | 127.8° | 120.0° |
| C12 | C13 | S | 113.7° | 112.1° |
| C12 | C13 | H13 | 108.4° | 108.9° |
| C12 | C13 | H13A | 108.4° | 109.0° |
| C13 | C12 | C14 | 111.0° | 116.0° |
| S | C13 | H13 | 108.4° | 109.0° |
| S | C13 | H13A | 108.4° | 109.0° |
| H13 | C13 | H13A | 109.5° | 108.8° |
| O5 | C14 | C12 | 106.1° | 109.4° |
| O5 | C14 | H14 | 110.3° | 109.5° |
| O5 | C14 | H14A | 110.3° | 109.5° |
| C14 | O5 | C15 | 117.9° | 117.0° |
| C12 | C14 | H14 | 110.3° | 109.5° |
| C12 | C14 | H14A | 110.3° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| N4 | C15 | O5 | 108.3° | 120.0° |
| O7 | C16 | C11 | 117.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C9 | C8 | N2 | 2.9° | 3.8° |
| S | C9 | N3 | C10 | 127.7° | 128.6° |
| S | C9 | N3 | C8 | 120.8° | 115.8° |
| S | C9 | N3 | H9 | 124.6° | 127.2° |
| S | C9 | C8 | H8 | 133.0° | 128.0° |
| S | C9 | C8 | H9 | 133.6° | 137.0° |
| S | C9 | C8 | C10 | 116.7° | 117.8° |
| S | C9 | N3 | C11 | 48.6° | 44.9° |
| C9 | S | C13 | C12 | 46.6° | 43.3° |
| C9 | S | C13 | H13 | 167.2° | 77.3° |
| C9 | S | C13 | H13A | 74.1° | 164.0° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | O1 | N1 | C2 | 144.5° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | O1 | N1 | 180.0° | 179.9° |
| H1A | C1 | O1 | N1 | 60.0° | 60.1° |
| H1B | C1 | O1 | N1 | 60.0° | 60.0° |
| O1 | N1 | C2 | C7 | 2.4° | 5.1° |
| O1 | N1 | C2 | C3 | 179.5° | 174.9° |
| N1 | C2 | C7 | C3 | 177.1° | 180.0° |
| N1 | C2 | C7 | N2 | 90.5° | 174.1° |
| N1 | C2 | C3 | O2 | 4.0° | 180.0° |
| N1 | C2 | C3 | C4 | 176.0° | 0.0° |
| N1 | C2 | C7 | O3 | 87.0° | 5.9° |
| C2 | C7 | N2 | O3 | 177.4° | 180.0° |
| C2 | C7 | N2 | C8 | 173.5° | 174.5° |
| C2 | C7 | N2 | HN2 | 6.5° | 5.5° |
| C7 | C2 | C3 | O2 | 178.7° | 0.0° |
| C7 | C2 | C3 | C4 | 1.3° | 180.0° |
| C7 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C7 | C2 | C3 | 86.6° | 5.9° |
| C7 | N2 | C8 | H8 | 55.6° | 25.3° |
| C7 | N2 | C8 | C9 | 79.8° | 157.6° |
| C7 | N2 | C8 | C10 | 178.1° | 107.2° |
| N2 | C8 | C10 | N3 | 115.5° | 101.2° |
| N2 | C8 | C9 | N3 | 108.0° | 102.7° |
| N2 | C8 | C10 | O4 | 61.6° | 78.7° |
| C8 | N2 | C7 | O3 | 3.9° | 5.6° |
| N2 | C8 | H8 | C9 | 140.0° | 132.3° |
| N2 | C8 | H8 | C10 | 127.5° | 132.5° |
| N2 | C8 | C9 | C10 | 113.8° | 114.0° |
| N2 | C8 | C9 | H9 | 136.5° | 140.9° |
| HN2 | N2 | C7 | O3 | 176.1° | 174.5° |
| HN2 | N2 | C8 | H8 | 124.4° | 154.6° |
| HN2 | N2 | C8 | C9 | 100.2° | 22.3° |
| HN2 | N2 | C8 | C10 | 1.8° | 72.8° |
| O2 | C3 | C2 | C4 | 180.0° | 180.0° |
| O2 | C3 | C4 | H4 | 178.8° | 179.9° |
| O2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | O2 | C6 | C5 | 0.6° | 0.0° |
| C3 | O2 | C6 | H6 | 179.4° | 180.0° |
| C2 | C3 | C4 | H4 | 1.2° | 0.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C2 | C3 | O2 | C6 | 179.6° | 180.0° |
| C3 | C2 | C7 | O3 | 95.9° | 174.1° |
| C10 | N3 | C9 | C11 | 176.3° | 173.5° |
| N3 | C10 | O4 | C8 | 175.8° | 180.0° |
| N3 | C10 | C8 | H8 | 117.3° | 126.7° |
| C10 | N3 | C9 | C8 | 7.0° | 12.8° |
| C10 | N3 | C9 | H9 | 107.7° | 104.1° |
| C10 | N3 | C11 | C12 | 164.8° | 153.1° |
| C10 | N3 | C11 | C16 | 8.4° | 26.9° |
| C9 | N3 | C10 | O4 | 176.3° | 167.1° |
| N3 | C9 | C8 | H8 | 116.1° | 125.5° |
| N3 | C9 | C8 | H9 | 115.5° | 116.5° |
| C9 | N3 | C11 | C12 | 9.6° | 16.8° |
| N3 | C9 | S | C13 | 58.7° | 51.8° |
| C9 | N3 | C11 | C16 | 177.3° | 163.2° |
| C3 | C4 | H4 | C5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C4 | C3 | O2 | C6 | 0.4° | 0.0° |
| H4 | C4 | C5 | C6 | 178.4° | 179.9° |
| H4 | C4 | C5 | H5 | 1.6° | 0.0° |
| HN4 | N4 | HN4A | C15 | 180.0° | 180.0° |
| HN4 | N4 | C15 | O6 | 0.0° | 5.0° |
| HN4 | N4 | C15 | O5 | 178.5° | 175.0° |
| HN4A | N4 | C15 | O6 | 180.0° | 175.0° |
| HN4A | N4 | C15 | O5 | 1.5° | 5.0° |
| O4 | C10 | C8 | H8 | 65.5° | 53.3° |
| O4 | C10 | C8 | C9 | 176.3° | 167.3° |
| O4 | C10 | N3 | C11 | 8.4° | 20.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C6 | O2 | H6 | 180.0° | 179.9° |
| H5 | C5 | C6 | O2 | 178.6° | 180.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.1° |
| O6 | C15 | O5 | C14 | 16.6° | 5.1° |
| O6 | C15 | N4 | O5 | 178.5° | 180.0° |
| HO7 | O7 | C16 | O8 | 0.0° | 5.0° |
| HO7 | O7 | C16 | C11 | 176.5° | 175.0° |
| H8 | C8 | C9 | C10 | 110.3° | 114.1° |
| H8 | C8 | C9 | H9 | 0.6° | 9.0° |
| O8 | C16 | C11 | N3 | 58.7° | 5.1° |
| O8 | C16 | C11 | C12 | 113.6° | 174.9° |
| O8 | C16 | O7 | C11 | 176.5° | 179.9° |
| C8 | C9 | N3 | C11 | 169.3° | 160.7° |
| C8 | C9 | S | C13 | 156.5° | 146.1° |
| H9 | C9 | C8 | C10 | 109.7° | 105.1° |
| H9 | C9 | N3 | C11 | 76.0° | 82.4° |
| H9 | C9 | S | C13 | 68.4° | 76.2° |
| C8 | C10 | N3 | C11 | 168.5° | 159.1° |
| N3 | C11 | C12 | C16 | 172.1° | 180.0° |
| N3 | C11 | C12 | C13 | 6.8° | 2.3° |
| N3 | C11 | C12 | C14 | 174.2° | 177.7° |
| N3 | C11 | C16 | O7 | 117.8° | 174.9° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C13 | S | 18.5° | 21.3° |
| C11 | C12 | C13 | H13 | 139.1° | 99.4° |
| C11 | C12 | C13 | H13A | 102.2° | 142.0° |
| C11 | C12 | C14 | O5 | 119.2° | 176.9° |
| C11 | C12 | C14 | H14 | 0.2° | 63.1° |
| C11 | C12 | C14 | H14A | 121.3° | 56.9° |
| C12 | C11 | C16 | O7 | 69.8° | 5.0° |
| C12 | C13 | S | H13 | 120.6° | 120.6° |
| C12 | C13 | S | H13A | 120.6° | 120.7° |
| C12 | C13 | H13 | H13A | 118.1° | 118.7° |
| C13 | C12 | C14 | O5 | 61.7° | 3.1° |
| C13 | C12 | C14 | H14 | 178.9° | 116.9° |
| C13 | C12 | C14 | H14A | 57.8° | 123.1° |
| C13 | C12 | C11 | C16 | 165.2° | 177.8° |
| S | C13 | H13 | H13A | 118.1° | 118.7° |
| S | C13 | C12 | C14 | 160.5° | 158.7° |
| H13 | C13 | C12 | C14 | 39.9° | 80.6° |
| H13A | C13 | C12 | C14 | 78.8° | 38.0° |
| O5 | C14 | C12 | H14 | 119.4° | 120.0° |
| O5 | C14 | C12 | H14A | 119.5° | 120.0° |
| O5 | C14 | H14 | H14A | 121.6° | 120.0° |
| C14 | O5 | C15 | N4 | 164.8° | 175.0° |
| C12 | C14 | H14 | H14A | 121.5° | 120.0° |
| C12 | C14 | O5 | C15 | 170.6° | 175.0° |
| C14 | C12 | C11 | C16 | 13.7° | 2.3° |
| H14 | C14 | O5 | C15 | 51.2° | 55.1° |
| H14A | C14 | O5 | C15 | 69.9° | 65.0° |
