6O2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | S | sing | 1.66Å | 1.60Å | |
| O4 | S | doub | 1.42Å | 1.44Å | |
| S | O5 | doub | 1.42Å | 1.42Å | |
| S | O | sing | 1.52Å | 1.54Å | |
| O | C | sing | 1.43Å | 1.45Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C17 | sing | 1.55Å | 1.53Å | |
| C1 | O1 | sing | 1.44Å | 1.42Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.55Å | 1.54Å | |
| O1 | C2 | sing | 1.44Å | 1.44Å | |
| C16 | C2 | sing | 1.54Å | 1.51Å | |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C15 | N | sing | 1.36Å | 1.33Å | Aromatic |
| C15 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.32Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.32Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.35Å | |
| N3 | C6 | sing | 1.40Å | 1.37Å | |
| C11 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C12 | sing | 1.43Å | 1.29Å | |
| C12 | C13 | trip | 1.17Å | 1.27Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.05Å | 1.06Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | S | O4 | 109.9° | 106.4° |
| N5 | S | O5 | 103.9° | 106.3° |
| N5 | S | O | 103.0° | 107.2° |
| S | N5 | H17 | 109.5° | 120.0° |
| S | N5 | H18 | 109.5° | 120.0° |
| O4 | S | O5 | 113.2° | 123.2° |
| O4 | S | O | 109.3° | 106.5° |
| O5 | S | O | 116.8° | 106.4° |
| S | O | C | 119.7° | 114.0° |
| O | C | C1 | 109.0° | 109.5° |
| O | C | H15 | 109.6° | 109.5° |
| O | C | H16 | 109.6° | 109.4° |
| C | C1 | C17 | 111.7° | 110.4° |
| C | C1 | O1 | 112.1° | 110.4° |
| C | C1 | H14 | 107.7° | 110.4° |
| C1 | C | H15 | 109.6° | 109.5° |
| C1 | C | H16 | 109.6° | 109.5° |
| C17 | C1 | O1 | 107.9° | 104.8° |
| C1 | C17 | O3 | 106.1° | 110.6° |
| C1 | C17 | C16 | 104.3° | 104.0° |
| C1 | C17 | H12 | 109.7° | 110.5° |
| C17 | C1 | H14 | 107.9° | 110.3° |
| C1 | O1 | C2 | 108.4° | 105.3° |
| O1 | C1 | H14 | 109.4° | 110.4° |
| O3 | C17 | C16 | 115.4° | 110.5° |
| O3 | C17 | H12 | 111.3° | 110.4° |
| C17 | O3 | H13 | 109.5° | 113.9° |
| C17 | C16 | C2 | 102.5° | 104.1° |
| C17 | C16 | O2 | 113.0° | 110.5° |
| C17 | C16 | H10 | 109.9° | 110.6° |
| C16 | C17 | H12 | 109.6° | 110.6° |
| O1 | C2 | C16 | 106.1° | 104.9° |
| O1 | C2 | N | 108.1° | 110.4° |
| O1 | C2 | H1 | 109.5° | 110.4° |
| C2 | C16 | O2 | 109.1° | 110.6° |
| C16 | C2 | N | 115.2° | 110.4° |
| C16 | C2 | H1 | 108.6° | 110.4° |
| C2 | C16 | H10 | 110.3° | 110.6° |
| O2 | C16 | H10 | 111.7° | 110.4° |
| C16 | O2 | H11 | 109.5° | 114.0° |
| C2 | N | C15 | 127.4° | 126.3° |
| C2 | N | C3 | 124.5° | 126.3° |
| N | C2 | H1 | 109.2° | 110.3° |
| N | C15 | N4 | 109.5° | 110.0° |
| C15 | N | C3 | 108.1° | 107.4° |
| N | C15 | H9 | 125.2° | 125.0° |
| C15 | N4 | C14 | 107.4° | 109.4° |
| N4 | C15 | H9 | 125.2° | 124.9° |
| N | C3 | N1 | 130.6° | 134.9° |
| N | C3 | C14 | 108.4° | 106.0° |
| N4 | C14 | C3 | 106.4° | 107.2° |
| N4 | C14 | C5 | 134.2° | 134.7° |
| N1 | C3 | C14 | 120.8° | 119.1° |
| C3 | N1 | C4 | 118.1° | 120.6° |
| C3 | C14 | C5 | 119.4° | 118.2° |
| N1 | C4 | N2 | 123.2° | 122.5° |
| N1 | C4 | H3 | 118.4° | 118.7° |
| C14 | C5 | N2 | 116.9° | 118.5° |
| C14 | C5 | N3 | 127.4° | 120.8° |
| C4 | N2 | C5 | 121.5° | 121.2° |
| N2 | C4 | H3 | 118.4° | 118.8° |
| N2 | C5 | N3 | 115.7° | 120.8° |
| C5 | N3 | C6 | 128.9° | 120.0° |
| C5 | N3 | H2 | 115.6° | 120.0° |
| N3 | C6 | C11 | 129.5° | 120.0° |
| N3 | C6 | C7 | 115.1° | 120.0° |
| C6 | N3 | H2 | 115.6° | 120.0° |
| C6 | C11 | C10 | 119.8° | 120.2° |
| C11 | C6 | C7 | 115.3° | 120.0° |
| C6 | C11 | H8 | 120.1° | 119.9° |
| C11 | C10 | C9 | 123.7° | 120.2° |
| C11 | C10 | H7 | 118.2° | 119.9° |
| C10 | C11 | H8 | 120.1° | 119.9° |
| C6 | C7 | C8 | 125.0° | 119.8° |
| C6 | C7 | H5 | 117.5° | 120.1° |
| C10 | C9 | C8 | 117.4° | 120.0° |
| C10 | C9 | H6 | 121.3° | 120.0° |
| C9 | C10 | H7 | 118.1° | 119.9° |
| C7 | C8 | C9 | 118.9° | 119.8° |
| C7 | C8 | C12 | 115.5° | 120.1° |
| C8 | C7 | H5 | 117.5° | 120.1° |
| C9 | C8 | C12 | 125.5° | 120.1° |
| C8 | C9 | H6 | 121.3° | 120.0° |
| C8 | C12 | C13 | 178.8° | 180.0° |
| C12 | C13 | H4 | 180.0° | 180.0° |
| H15 | C | H16 | 109.5° | 109.5° |
| H17 | N5 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | S | O4 | O5 | 115.7° | 122.9° |
| N5 | S | O4 | O | 112.4° | 114.1° |
| N5 | S | O5 | O | 112.7° | 114.1° |
| N5 | S | O | C | 70.1° | 75.0° |
| S | N5 | H17 | H18 | 120.0° | 179.9° |
| O4 | S | O5 | O | 128.2° | 123.0° |
| O4 | S | O | C | 173.2° | 171.4° |
| O4 | S | N5 | H17 | 180.0° | 113.5° |
| O4 | S | N5 | H18 | 60.0° | 66.4° |
| O5 | S | O | C | 43.1° | 38.5° |
| O5 | S | N5 | H17 | 58.6° | 113.6° |
| O5 | S | N5 | H18 | 178.6° | 66.5° |
| S | O | C | C1 | 135.2° | 180.0° |
| S | O | C | H15 | 104.8° | 59.9° |
| S | O | C | H16 | 15.3° | 60.0° |
| O | S | N5 | H17 | 63.7° | 0.1° |
| O | S | N5 | H18 | 56.4° | 180.0° |
| O | C | C1 | H15 | 119.9° | 120.0° |
| O | C | C1 | H16 | 119.9° | 119.9° |
| O | C | C1 | C17 | 74.6° | 175.0° |
| O | C | C1 | O1 | 164.1° | 69.6° |
| O | C | C1 | H14 | 43.6° | 52.8° |
| O | C | H15 | H16 | 120.2° | 119.9° |
| C | C1 | C17 | O1 | 123.7° | 118.9° |
| C | C1 | C17 | H14 | 118.1° | 122.3° |
| C | C1 | O1 | H14 | 119.4° | 122.4° |
| C | C1 | C17 | O3 | 119.1° | 98.5° |
| C | C1 | C17 | C16 | 118.7° | 142.8° |
| C | C1 | O1 | C2 | 139.3° | 159.3° |
| C | C1 | C17 | H12 | 1.3° | 24.1° |
| C1 | C | H15 | H16 | 120.2° | 120.0° |
| C17 | C1 | O1 | H14 | 117.2° | 118.8° |
| C1 | C17 | O3 | C16 | 114.9° | 114.7° |
| C1 | C17 | O3 | H12 | 119.3° | 122.6° |
| C1 | C17 | C16 | H12 | 117.4° | 118.6° |
| C17 | C1 | O1 | C2 | 15.9° | 40.4° |
| C1 | C17 | C16 | C2 | 22.5° | 0.0° |
| C1 | C17 | C16 | O2 | 139.8° | 118.7° |
| C1 | C17 | C16 | H10 | 94.7° | 118.8° |
| C1 | C17 | O3 | H13 | 180.0° | 176.1° |
| C17 | C1 | C | H15 | 165.4° | 55.0° |
| C17 | C1 | C | H16 | 45.3° | 65.0° |
| O1 | C1 | C17 | O3 | 117.2° | 142.6° |
| O1 | C1 | C17 | C16 | 5.0° | 24.0° |
| C1 | O1 | C2 | C16 | 31.1° | 40.5° |
| C1 | O1 | C2 | N | 155.2° | 159.3° |
| C1 | O1 | C2 | H1 | 85.9° | 78.4° |
| O1 | C1 | C17 | H12 | 122.4° | 94.7° |
| O1 | C1 | C | H15 | 44.2° | 170.4° |
| O1 | C1 | C | H16 | 76.0° | 50.3° |
| O3 | C17 | C16 | H12 | 126.6° | 122.6° |
| O3 | C17 | C16 | C2 | 93.4° | 118.8° |
| O3 | C17 | C16 | O2 | 23.8° | 0.1° |
| O3 | C17 | C16 | H10 | 149.3° | 122.5° |
| O3 | C17 | C1 | H14 | 0.9° | 23.9° |
| C17 | C16 | C2 | O1 | 32.7° | 23.9° |
| C17 | C16 | C2 | O2 | 120.0° | 118.7° |
| C17 | C16 | C2 | H10 | 116.9° | 118.8° |
| C17 | C16 | O2 | H10 | 124.5° | 122.7° |
| C17 | C16 | C2 | N | 152.3° | 142.8° |
| C17 | C16 | C2 | H1 | 84.9° | 95.0° |
| C17 | C16 | O2 | H11 | 180.0° | 65.3° |
| C16 | C17 | O3 | H13 | 65.1° | 61.5° |
| C16 | C17 | C1 | H14 | 123.2° | 94.8° |
| O1 | C2 | C16 | N | 119.6° | 118.9° |
| O1 | C2 | C16 | H1 | 117.6° | 118.9° |
| O1 | C2 | C16 | O2 | 152.7° | 142.6° |
| O1 | C2 | N | H1 | 119.1° | 122.3° |
| O1 | C2 | N | C15 | 69.5° | 22.0° |
| O1 | C2 | N | C3 | 107.8° | 158.0° |
| O1 | C2 | C16 | H10 | 84.2° | 94.8° |
| C2 | O1 | C1 | H14 | 101.3° | 78.3° |
| C2 | C16 | O2 | H10 | 122.3° | 122.7° |
| C16 | C2 | N | H1 | 122.5° | 122.2° |
| C16 | C2 | N | C15 | 48.9° | 93.5° |
| C16 | C2 | N | C3 | 133.7° | 86.5° |
| C2 | C16 | O2 | H11 | 66.8° | 179.9° |
| C2 | C16 | C17 | H12 | 139.9° | 118.6° |
| O2 | C16 | C2 | N | 87.7° | 98.5° |
| O2 | C16 | C2 | H1 | 35.1° | 23.7° |
| O2 | C16 | C17 | H12 | 102.8° | 122.7° |
| C2 | N | C15 | C3 | 177.7° | 180.0° |
| C2 | N | C15 | N4 | 176.9° | 180.0° |
| C2 | N | C3 | N1 | 5.8° | 0.6° |
| C2 | N | C3 | C14 | 178.8° | 180.0° |
| C2 | N | C15 | H9 | 3.1° | 0.0° |
| N | C2 | C16 | H10 | 35.4° | 24.1° |
| N | C15 | N4 | H9 | 180.0° | 180.0° |
| N | C15 | N4 | C14 | 2.4° | 0.0° |
| C15 | N | C3 | N1 | 176.4° | 179.3° |
| C15 | N | C3 | C14 | 1.0° | 0.0° |
| C15 | N | C2 | H1 | 171.4° | 144.3° |
| N4 | C15 | N | C3 | 0.8° | 0.0° |
| C15 | N4 | C14 | C3 | 2.8° | 0.0° |
| C15 | N4 | C14 | C5 | 175.1° | 180.0° |
| N | C3 | C14 | N4 | 2.4° | 0.0° |
| N | C3 | N1 | C14 | 175.0° | 179.3° |
| N | C3 | N1 | C4 | 177.1° | 179.9° |
| N | C3 | C14 | C5 | 175.9° | 180.0° |
| C3 | N | C2 | H1 | 11.3° | 35.7° |
| C3 | N | C15 | H9 | 179.2° | 180.0° |
| N4 | C14 | C3 | N1 | 178.4° | 179.5° |
| N4 | C14 | C3 | C5 | 178.3° | 180.0° |
| N4 | C14 | C5 | N2 | 179.2° | 180.0° |
| N4 | C14 | C5 | N3 | 1.3° | 0.3° |
| C14 | N4 | C15 | H9 | 177.7° | 180.0° |
| N1 | C3 | C14 | C5 | 0.1° | 0.5° |
| C3 | N1 | C4 | N2 | 1.2° | 0.6° |
| C3 | N1 | C4 | H3 | 178.8° | 180.0° |
| C14 | C3 | N1 | C4 | 2.1° | 0.8° |
| C3 | C14 | C5 | N2 | 3.1° | 0.0° |
| C3 | C14 | C5 | N3 | 176.4° | 179.8° |
| N1 | C4 | N2 | H3 | 180.0° | 179.4° |
| N1 | C4 | N2 | C5 | 2.0° | 0.0° |
| C14 | C5 | N2 | C4 | 4.1° | 0.2° |
| C14 | C5 | N2 | N3 | 179.6° | 179.7° |
| C14 | C5 | N3 | C6 | 28.2° | 174.4° |
| C14 | C5 | N3 | H2 | 151.8° | 5.5° |
| C4 | N2 | C5 | N3 | 175.5° | 180.0° |
| N2 | C5 | N3 | C6 | 151.3° | 5.3° |
| N2 | C5 | N3 | H2 | 28.7° | 174.7° |
| C5 | N2 | C4 | H3 | 178.0° | 179.5° |
| C5 | N3 | C6 | H2 | 180.0° | 179.9° |
| C5 | N3 | C6 | C11 | 10.2° | 147.1° |
| C5 | N3 | C6 | C7 | 166.5° | 32.8° |
| N3 | C6 | C11 | C7 | 176.7° | 179.9° |
| N3 | C6 | C11 | C10 | 175.2° | 179.7° |
| N3 | C6 | C7 | C8 | 176.0° | 180.0° |
| N3 | C6 | C7 | H5 | 4.0° | 0.0° |
| N3 | C6 | C11 | H8 | 4.7° | 0.1° |
| C6 | C11 | C10 | H8 | 180.0° | 179.7° |
| C6 | C11 | C10 | C9 | 1.5° | 0.3° |
| C11 | C6 | C7 | C8 | 1.3° | 0.0° |
| C11 | C6 | N3 | H2 | 169.7° | 33.0° |
| C11 | C6 | C7 | H5 | 178.7° | 179.9° |
| C6 | C11 | C10 | H7 | 178.5° | 179.6° |
| C10 | C11 | C6 | C7 | 1.5° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.0° |
| C11 | C10 | C9 | H6 | 178.9° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.3° |
| C6 | C7 | C8 | C12 | 177.5° | 180.0° |
| C7 | C6 | N3 | H2 | 13.5° | 147.1° |
| C7 | C6 | C11 | H8 | 178.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.3° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C12 | 177.0° | 180.0° |
| C9 | C10 | C11 | H8 | 178.5° | 180.0° |
| C7 | C8 | C9 | C12 | 176.3° | 179.8° |
| C7 | C8 | C12 | C13 | 71.6° | 79.3° |
| C7 | C8 | C9 | H6 | 179.3° | 179.7° |
| C9 | C8 | C12 | C13 | 104.8° | 100.5° |
| C9 | C8 | C7 | H5 | 179.1° | 179.7° |
| C8 | C9 | C10 | H7 | 179.0° | 180.0° |
| C8 | C12 | C13 | H4 | 29.1° | 12.6° |
| C12 | C8 | C7 | H5 | 2.5° | 0.0° |
| C12 | C8 | C9 | H6 | 3.0° | 0.0° |
| H1 | C2 | C16 | H10 | 158.1° | 146.2° |
| H6 | C9 | C10 | H7 | 1.1° | 0.0° |
| H7 | C10 | C11 | H8 | 1.5° | 0.0° |
| H10 | C16 | O2 | H11 | 55.5° | 57.4° |
| H10 | C16 | C17 | H12 | 22.7° | 0.1° |
| H12 | C17 | O3 | H13 | 60.6° | 61.2° |
| H12 | C17 | C1 | H14 | 119.4° | 146.5° |
| H14 | C1 | C | H15 | 76.3° | 67.3° |
| H14 | C1 | C | H16 | 163.5° | 172.7° |
