O7O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | N | doub | 1.33Å | 1.31Å | Aromatic |
| C | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.74Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.35Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C14 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| S | C2 | sing | 1.81Å | 1.84Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.34Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| O | C3 | doub | 1.21Å | 1.31Å | |
| O1 | C3 | sing | 1.34Å | 1.20Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N | 115.2° | 120.3° |
| CL | C | C15 | 119.2° | 120.4° |
| N | C | C15 | 125.5° | 119.3° |
| C | N | C1 | 113.8° | 120.8° |
| C | C15 | C4 | 114.7° | 118.5° |
| C | C15 | H4 | 122.6° | 120.7° |
| N | C1 | S | 109.6° | 119.1° |
| N | C1 | N1 | 128.8° | 121.7° |
| C15 | C4 | N1 | 123.5° | 119.1° |
| C15 | C4 | N2 | 116.1° | 120.4° |
| C4 | C15 | H4 | 122.6° | 120.8° |
| S | C1 | N1 | 121.6° | 119.2° |
| C1 | S | C2 | 101.6° | 100.0° |
| C1 | N1 | C4 | 113.6° | 120.6° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C13 | C12 | C11 | 121.3° | 120.7° |
| C12 | C13 | H7 | 119.9° | 120.1° |
| C13 | C12 | H8 | 119.3° | 119.7° |
| C13 | C14 | C5 | 118.9° | 119.7° |
| C13 | C14 | H6 | 120.5° | 120.2° |
| C14 | C13 | H7 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.5° | 117.7° |
| C12 | C11 | C6 | 119.3° | 119.7° |
| C11 | C12 | H8 | 119.3° | 119.6° |
| N1 | C4 | N2 | 119.8° | 120.5° |
| C4 | N2 | C5 | 140.1° | 120.0° |
| C4 | N2 | H5 | 109.9° | 120.0° |
| C10 | C9 | C8 | 110.0° | 108.4° |
| C9 | C10 | C11 | 112.3° | 110.6° |
| C9 | C10 | H9 | 108.8° | 109.3° |
| C9 | C10 | H10 | 108.8° | 109.2° |
| C10 | C9 | H11 | 109.3° | 109.7° |
| C10 | C9 | H12 | 109.4° | 109.7° |
| C9 | C8 | C7 | 112.6° | 107.8° |
| C8 | C9 | H11 | 109.3° | 109.7° |
| C8 | C9 | H12 | 109.4° | 109.7° |
| C9 | C8 | H13 | 108.7° | 109.7° |
| C9 | C8 | H14 | 108.7° | 109.7° |
| C14 | C5 | C6 | 121.6° | 120.4° |
| C14 | C5 | N2 | 123.3° | 119.8° |
| C5 | C14 | H6 | 120.5° | 120.1° |
| C10 | C11 | C6 | 121.2° | 122.6° |
| C11 | C10 | H9 | 108.8° | 109.3° |
| C11 | C10 | H10 | 108.8° | 109.2° |
| C11 | C6 | C5 | 118.5° | 119.7° |
| C11 | C6 | C7 | 121.1° | 122.6° |
| S | C2 | C3 | 104.6° | 109.5° |
| S | C2 | H1 | 110.7° | 109.5° |
| S | C2 | H2 | 110.7° | 109.5° |
| C6 | C5 | N2 | 114.2° | 119.8° |
| C5 | C6 | C7 | 120.3° | 117.8° |
| C5 | N2 | H5 | 109.9° | 119.9° |
| C6 | C7 | C8 | 114.7° | 110.3° |
| C6 | C7 | H15 | 108.2° | 109.2° |
| C6 | C7 | H16 | 108.2° | 109.2° |
| C7 | C8 | H13 | 108.7° | 110.6° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C8 | C7 | H15 | 108.2° | 110.1° |
| C8 | C7 | H16 | 108.2° | 108.7° |
| O | C3 | O1 | 123.3° | 120.0° |
| O | C3 | C2 | 113.3° | 120.0° |
| O1 | C3 | C2 | 123.4° | 120.0° |
| C3 | O1 | H3 | 109.5° | 117.0° |
| C3 | C2 | H1 | 110.7° | 109.5° |
| C3 | C2 | H2 | 110.7° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.2° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H13 | C8 | H14 | 109.4° | 109.6° |
| H15 | C7 | H16 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N | C15 | 176.1° | 180.0° |
| CL | C | N | C1 | 173.6° | 180.0° |
| CL | C | C15 | C4 | 174.1° | 180.0° |
| CL | C | C15 | H4 | 5.9° | 0.1° |
| N | C | C15 | C4 | 1.9° | 0.0° |
| C | N | C1 | S | 179.3° | 180.0° |
| C | N | C1 | N1 | 2.0° | 0.0° |
| N | C | C15 | H4 | 178.1° | 180.0° |
| C15 | C | N | C1 | 2.6° | 0.0° |
| C | C15 | C4 | H4 | 180.0° | 180.0° |
| C | C15 | C4 | N1 | 0.4° | 0.0° |
| C | C15 | C4 | N2 | 171.7° | 180.0° |
| N | C1 | S | N1 | 177.5° | 180.0° |
| N | C1 | N1 | C4 | 0.7° | 0.0° |
| N | C1 | S | C2 | 176.2° | 0.0° |
| C15 | C4 | N1 | C1 | 0.2° | 0.0° |
| C15 | C4 | N1 | N2 | 171.0° | 179.9° |
| C15 | C4 | N2 | C5 | 19.3° | 173.7° |
| C15 | C4 | N2 | H5 | 160.7° | 6.3° |
| S | C1 | N1 | C4 | 177.7° | 180.0° |
| C1 | S | C2 | C3 | 83.7° | 180.0° |
| C1 | S | C2 | H1 | 157.1° | 60.0° |
| C1 | S | C2 | H2 | 35.6° | 60.0° |
| C1 | N1 | C4 | N2 | 170.8° | 180.0° |
| N1 | C1 | S | C2 | 6.3° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C13 | C12 | C11 | H8 | 180.0° | 179.6° |
| C12 | C13 | C14 | C5 | 0.9° | 0.1° |
| C13 | C12 | C11 | C10 | 178.7° | 179.6° |
| C13 | C12 | C11 | C6 | 2.0° | 0.7° |
| C12 | C13 | C14 | H6 | 179.1° | 179.8° |
| C14 | C13 | C12 | C11 | 1.2° | 0.3° |
| C13 | C14 | C5 | H6 | 180.0° | 180.0° |
| C13 | C14 | C5 | C6 | 2.2° | 0.0° |
| C13 | C14 | C5 | N2 | 170.7° | 179.7° |
| C14 | C13 | C12 | H8 | 178.8° | 179.9° |
| C12 | C11 | C10 | C9 | 155.4° | 162.5° |
| C12 | C11 | C10 | C6 | 179.3° | 179.7° |
| C12 | C11 | C6 | C5 | 0.7° | 0.8° |
| C12 | C11 | C6 | C7 | 176.4° | 179.0° |
| C11 | C12 | C13 | H7 | 178.8° | 180.0° |
| C12 | C11 | C10 | H9 | 84.1° | 77.2° |
| C12 | C11 | C10 | H10 | 35.0° | 42.2° |
| N1 | C4 | N2 | C5 | 169.1° | 6.3° |
| N1 | C4 | C15 | H4 | 179.6° | 180.0° |
| N1 | C4 | N2 | H5 | 11.0° | 173.7° |
| C4 | N2 | C5 | C14 | 80.2° | 24.7° |
| C4 | N2 | C5 | C6 | 89.0° | 155.0° |
| C4 | N2 | C5 | H5 | 180.0° | 180.0° |
| N2 | C4 | C15 | H4 | 8.3° | 0.0° |
| C10 | C9 | C8 | H11 | 120.1° | 119.7° |
| C10 | C9 | C8 | H12 | 120.1° | 119.7° |
| C9 | C10 | C11 | H9 | 120.4° | 120.3° |
| C9 | C10 | C11 | H10 | 120.4° | 120.2° |
| C9 | C10 | C11 | C6 | 25.3° | 17.2° |
| C10 | C9 | C8 | C7 | 60.2° | 70.5° |
| C9 | C10 | H9 | H10 | 118.7° | 119.4° |
| C10 | C9 | H11 | H12 | 119.8° | 120.5° |
| C10 | C9 | C8 | H13 | 179.3° | 49.9° |
| C10 | C9 | C8 | H14 | 60.3° | 170.4° |
| C8 | C9 | C10 | C11 | 52.3° | 51.1° |
| C9 | C8 | C7 | C6 | 38.9° | 52.1° |
| C9 | C8 | C7 | H13 | 120.5° | 119.8° |
| C9 | C8 | C7 | H14 | 120.5° | 119.3° |
| C8 | C9 | C10 | H9 | 68.1° | 69.3° |
| C8 | C9 | C10 | H10 | 172.8° | 171.3° |
| C8 | C9 | H11 | H12 | 119.8° | 120.5° |
| C9 | C8 | H13 | H14 | 118.5° | 120.5° |
| C9 | C8 | C7 | H15 | 159.7° | 68.5° |
| C9 | C8 | C7 | H16 | 81.8° | 171.8° |
| C14 | C5 | C6 | C11 | 1.4° | 0.4° |
| C14 | C5 | C6 | N2 | 169.4° | 179.7° |
| C14 | C5 | C6 | C7 | 174.3° | 179.4° |
| C14 | C5 | N2 | H5 | 99.8° | 155.3° |
| C5 | C14 | C13 | H7 | 179.1° | 179.6° |
| C10 | C11 | C6 | C5 | 180.0° | 179.5° |
| C10 | C11 | C6 | C7 | 4.3° | 0.7° |
| C10 | C11 | C12 | H8 | 1.3° | 0.1° |
| C11 | C10 | H9 | H10 | 118.7° | 119.5° |
| C11 | C10 | C9 | H11 | 67.7° | 170.8° |
| C11 | C10 | C9 | H12 | 172.4° | 68.6° |
| C11 | C6 | C5 | C7 | 175.7° | 179.8° |
| C11 | C6 | C5 | N2 | 170.8° | 179.9° |
| C11 | C6 | C7 | C8 | 10.7° | 18.6° |
| C6 | C11 | C12 | H8 | 178.0° | 179.6° |
| C6 | C11 | C10 | H9 | 95.2° | 103.1° |
| C6 | C11 | C10 | H10 | 145.7° | 137.4° |
| C11 | C6 | C7 | H15 | 131.5° | 102.5° |
| C11 | C6 | C7 | H16 | 110.1° | 138.1° |
| S | C2 | C3 | O | 88.5° | 0.0° |
| S | C2 | C3 | O1 | 88.6° | 180.0° |
| S | C2 | C3 | H1 | 119.3° | 120.0° |
| S | C2 | C3 | H2 | 119.3° | 120.0° |
| S | C2 | H1 | H2 | 122.2° | 120.0° |
| C5 | C6 | C7 | C8 | 173.7° | 161.6° |
| C6 | C5 | N2 | H5 | 91.0° | 25.0° |
| C6 | C5 | C14 | H6 | 177.8° | 179.9° |
| C5 | C6 | C7 | H15 | 52.9° | 77.3° |
| C5 | C6 | C7 | H16 | 65.5° | 42.1° |
| N2 | C5 | C6 | C7 | 4.9° | 0.3° |
| N2 | C5 | C14 | H6 | 9.3° | 0.4° |
| C6 | C7 | C8 | H15 | 120.8° | 120.7° |
| C6 | C7 | C8 | H16 | 120.8° | 119.7° |
| C6 | C7 | C8 | H13 | 159.4° | 67.7° |
| C6 | C7 | C8 | H14 | 81.6° | 171.4° |
| C6 | C7 | H15 | H16 | 117.6° | 119.4° |
| C7 | C8 | C9 | H11 | 59.9° | 169.8° |
| C7 | C8 | C9 | H12 | 179.7° | 49.2° |
| C7 | C8 | H13 | H14 | 118.6° | 120.8° |
| C8 | C7 | H15 | H16 | 117.6° | 119.3° |
| O | C3 | O1 | C2 | 176.8° | 180.0° |
| O | C3 | C2 | H1 | 152.2° | 120.0° |
| O | C3 | C2 | H2 | 30.8° | 120.0° |
| O | C3 | O1 | H3 | 0.0° | 0.1° |
| O1 | C3 | C2 | H1 | 30.7° | 60.0° |
| O1 | C3 | C2 | H2 | 152.2° | 60.0° |
| C3 | C2 | H1 | H2 | 122.2° | 120.0° |
| C2 | C3 | O1 | H3 | 176.8° | 180.0° |
| H6 | C14 | C13 | H7 | 0.9° | 0.5° |
| H7 | C13 | C12 | H8 | 1.2° | 0.4° |
| H9 | C10 | C9 | H11 | 171.9° | 50.5° |
| H9 | C10 | C9 | H12 | 52.0° | 171.0° |
| H10 | C10 | C9 | H11 | 52.7° | 68.9° |
| H10 | C10 | C9 | H12 | 67.1° | 51.6° |
| H11 | C9 | C8 | H13 | 60.6° | 69.8° |
| H11 | C9 | C8 | H14 | 179.6° | 50.6° |
| H12 | C9 | C8 | H13 | 59.2° | 169.7° |
| H12 | C9 | C8 | H14 | 59.8° | 69.9° |
| H13 | C8 | C7 | H15 | 79.8° | 171.6° |
| H13 | C8 | C7 | H16 | 38.6° | 52.0° |
| H14 | C8 | C7 | H15 | 39.2° | 50.7° |
| H14 | C8 | C7 | H16 | 157.7° | 68.9° |
