O3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.40Å | 1.40Å | |
| C8 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.48Å | |
| C14 | N2 | sing | 1.47Å | 1.47Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C9 | C12 | sing | 1.42Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| N3 | H24 | sing | 1.01Å | 1.00Å | |
| N3 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 112.0° | 109.5° |
| C1 | C2 | O | 122.9° | 120.0° |
| C1 | C2 | N | 112.7° | 120.0° |
| C2 | C1 | H5 | 108.9° | 109.5° |
| C2 | C1 | H6 | 108.8° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C | C1 | H5 | 108.8° | 109.5° |
| C | C1 | H6 | 108.8° | 109.5° |
| O | C2 | N | 124.0° | 120.0° |
| C2 | N | C3 | 128.0° | 120.0° |
| C2 | N | H4 | 116.0° | 120.0° |
| N | C3 | C8 | 127.1° | 120.0° |
| N | C3 | C4 | 111.4° | 120.0° |
| C3 | N | H4 | 115.9° | 120.1° |
| C3 | C8 | C7 | 119.8° | 120.1° |
| C8 | C3 | C4 | 120.0° | 120.0° |
| C3 | C8 | H7 | 120.1° | 119.9° |
| C8 | C7 | C6 | 120.1° | 120.2° |
| C7 | C8 | H7 | 120.1° | 119.9° |
| C8 | C7 | H8 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.4° | 119.8° |
| C3 | C4 | H10 | 119.8° | 120.1° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C6 | C7 | H8 | 119.9° | 119.9° |
| C7 | C6 | H9 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.8° |
| C4 | C5 | C9 | 120.2° | 120.1° |
| C5 | C4 | H10 | 119.8° | 120.1° |
| N3 | C16 | C15 | 113.7° | 109.5° |
| N3 | C16 | H22 | 108.4° | 109.5° |
| N3 | C16 | H23 | 108.4° | 109.5° |
| C16 | N3 | H24 | 109.5° | 111.0° |
| C16 | N3 | H25 | 109.5° | 111.0° |
| C16 | C15 | N2 | 113.7° | 109.5° |
| C16 | C15 | H20 | 108.4° | 109.5° |
| C16 | C15 | H21 | 108.4° | 109.4° |
| C15 | C16 | H22 | 108.4° | 109.4° |
| C15 | C16 | H23 | 108.4° | 109.4° |
| C6 | C5 | C9 | 120.6° | 120.1° |
| C5 | C6 | H9 | 119.8° | 120.0° |
| C5 | C9 | C12 | 128.9° | 126.5° |
| C5 | C9 | C10 | 123.1° | 126.5° |
| C14 | N2 | C15 | 113.8° | 111.0° |
| C14 | N2 | C13 | 111.4° | 111.0° |
| N2 | C14 | H17 | 109.5° | 109.4° |
| N2 | C14 | H18 | 109.4° | 109.5° |
| N2 | C14 | H19 | 109.5° | 109.5° |
| C15 | N2 | C13 | 114.9° | 111.0° |
| N2 | C15 | H20 | 108.4° | 109.5° |
| N2 | C15 | H21 | 108.4° | 109.5° |
| N2 | C13 | C12 | 112.1° | 109.5° |
| N2 | C13 | H14 | 108.8° | 109.5° |
| N2 | C13 | H15 | 108.8° | 109.5° |
| C13 | C12 | C9 | 127.4° | 126.3° |
| C13 | C12 | C11 | 126.6° | 126.3° |
| C12 | C13 | H14 | 108.8° | 109.5° |
| C12 | C13 | H15 | 108.8° | 109.5° |
| C12 | C9 | C10 | 108.0° | 107.1° |
| C9 | C12 | C11 | 105.9° | 107.3° |
| C9 | C10 | N1 | 107.2° | 108.1° |
| C9 | C10 | H13 | 126.4° | 126.0° |
| C12 | C11 | N1 | 108.7° | 108.5° |
| C12 | C11 | H11 | 125.6° | 125.8° |
| C10 | N1 | C11 | 110.2° | 109.0° |
| C10 | N1 | H12 | 124.9° | 125.5° |
| N1 | C10 | H13 | 126.4° | 126.0° |
| N1 | C11 | H11 | 125.6° | 125.8° |
| C11 | N1 | H12 | 124.9° | 125.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H19 | 109.4° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.4° |
| H24 | N3 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H5 | 120.4° | 120.1° |
| C2 | C1 | C | H6 | 120.4° | 120.0° |
| C1 | C2 | O | N | 172.0° | 179.9° |
| C1 | C2 | N | C3 | 158.3° | 174.7° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C1 | C2 | N | H4 | 21.7° | 5.4° |
| C2 | C1 | H5 | H6 | 118.9° | 120.0° |
| C | C1 | C2 | O | 115.5° | 0.0° |
| C | C1 | C2 | N | 57.4° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | H5 | H6 | 118.8° | 120.0° |
| O | C2 | N | C3 | 14.4° | 5.2° |
| O | C2 | N | H4 | 165.6° | 174.7° |
| O | C2 | C1 | H5 | 124.2° | 120.0° |
| O | C2 | C1 | H6 | 4.9° | 120.0° |
| C2 | N | C3 | H4 | 180.0° | 179.9° |
| C2 | N | C3 | C8 | 24.2° | 33.6° |
| C2 | N | C3 | C4 | 141.6° | 146.8° |
| N | C2 | C1 | H5 | 63.0° | 59.9° |
| N | C2 | C1 | H6 | 177.7° | 60.0° |
| N | C3 | C8 | C4 | 164.7° | 179.6° |
| N | C3 | C8 | C7 | 165.3° | 179.9° |
| N | C3 | C4 | C5 | 166.3° | 179.8° |
| N | C3 | C8 | H7 | 14.7° | 0.1° |
| N | C3 | C4 | H10 | 13.7° | 0.1° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 1.3° | 0.0° |
| C8 | C3 | C4 | C5 | 0.7° | 0.6° |
| C8 | C3 | N | H4 | 155.8° | 146.5° |
| C3 | C8 | C7 | H8 | 178.7° | 179.9° |
| C8 | C3 | C4 | H10 | 179.3° | 179.7° |
| C7 | C8 | C3 | C4 | 0.6° | 0.3° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H9 | 179.3° | 180.0° |
| C3 | C4 | C5 | H10 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.3° | 0.6° |
| C3 | C4 | C5 | C9 | 174.5° | 179.7° |
| C4 | C3 | N | H4 | 38.4° | 33.1° |
| C4 | C3 | C8 | H7 | 179.4° | 179.7° |
| C7 | C6 | C5 | C4 | 0.6° | 0.3° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | C9 | 175.1° | 180.0° |
| C6 | C7 | C8 | H7 | 178.7° | 180.0° |
| C4 | C5 | C6 | C9 | 175.7° | 179.7° |
| C4 | C5 | C9 | C12 | 48.3° | 130.2° |
| C4 | C5 | C9 | C10 | 131.5° | 50.0° |
| C4 | C5 | C6 | H9 | 179.4° | 179.8° |
| N3 | C16 | C15 | H22 | 120.6° | 120.0° |
| N3 | C16 | C15 | H23 | 120.6° | 120.1° |
| N3 | C16 | C15 | N2 | 176.8° | 180.0° |
| N3 | C16 | C15 | H20 | 62.6° | 60.0° |
| N3 | C16 | C15 | H21 | 56.2° | 60.0° |
| N3 | C16 | H22 | H23 | 118.1° | 120.0° |
| C16 | N3 | H24 | H25 | 120.0° | 124.0° |
| C16 | C15 | N2 | C14 | 75.6° | 66.0° |
| C16 | C15 | N2 | H20 | 120.6° | 120.1° |
| C16 | C15 | N2 | H21 | 120.6° | 120.0° |
| C16 | C15 | N2 | C13 | 54.6° | 170.0° |
| C16 | C15 | H20 | H21 | 118.1° | 119.9° |
| C15 | C16 | H22 | H23 | 118.1° | 119.9° |
| C15 | C16 | N3 | H24 | 180.0° | 56.0° |
| C15 | C16 | N3 | H25 | 60.0° | 180.0° |
| C6 | C5 | C9 | C12 | 136.0° | 50.1° |
| C6 | C5 | C9 | C10 | 44.2° | 129.7° |
| C5 | C6 | C7 | H8 | 179.3° | 179.9° |
| C6 | C5 | C4 | H10 | 178.7° | 179.7° |
| C5 | C9 | C12 | C13 | 4.8° | 0.0° |
| C5 | C9 | C12 | C10 | 179.8° | 179.8° |
| C5 | C9 | C12 | C11 | 179.6° | 179.9° |
| C5 | C9 | C10 | N1 | 179.7° | 179.8° |
| C9 | C5 | C6 | H9 | 4.9° | 0.1° |
| C9 | C5 | C4 | H10 | 5.6° | 0.1° |
| C5 | C9 | C10 | H13 | 0.3° | 0.1° |
| C14 | N2 | C15 | C13 | 130.2° | 124.0° |
| C14 | N2 | C13 | C12 | 72.2° | 66.0° |
| C14 | N2 | C13 | H14 | 167.4° | 54.0° |
| C14 | N2 | C13 | H15 | 48.2° | 174.0° |
| N2 | C14 | H17 | H18 | 120.0° | 120.0° |
| N2 | C14 | H17 | H19 | 120.0° | 120.0° |
| N2 | C14 | H18 | H19 | 120.0° | 120.1° |
| C14 | N2 | C15 | H20 | 45.0° | 54.0° |
| C14 | N2 | C15 | H21 | 163.8° | 174.0° |
| C15 | N2 | C13 | C12 | 156.4° | 170.0° |
| C15 | N2 | C13 | H14 | 36.0° | 70.0° |
| C15 | N2 | C13 | H15 | 83.1° | 50.0° |
| C15 | N2 | C14 | H17 | 180.0° | 64.0° |
| C15 | N2 | C14 | H18 | 60.0° | 56.0° |
| C15 | N2 | C14 | H19 | 60.0° | 176.0° |
| N2 | C15 | H20 | H21 | 118.1° | 120.0° |
| N2 | C15 | C16 | H22 | 56.2° | 59.9° |
| N2 | C15 | C16 | H23 | 62.6° | 60.0° |
| N2 | C13 | C12 | H14 | 120.4° | 120.0° |
| N2 | C13 | C12 | H15 | 120.4° | 120.0° |
| N2 | C13 | C12 | C9 | 98.8° | 80.0° |
| N2 | C13 | C12 | C11 | 75.9° | 100.0° |
| N2 | C13 | H14 | H15 | 118.8° | 120.0° |
| C13 | N2 | C14 | H17 | 48.1° | 60.0° |
| C13 | N2 | C14 | H18 | 71.9° | 180.0° |
| C13 | N2 | C14 | H19 | 168.1° | 60.0° |
| C13 | N2 | C15 | H20 | 175.2° | 70.0° |
| C13 | N2 | C15 | H21 | 66.1° | 50.0° |
| C13 | C12 | C9 | C11 | 175.6° | 180.0° |
| C13 | C12 | C9 | C10 | 175.3° | 179.8° |
| C13 | C12 | C11 | N1 | 175.4° | 180.0° |
| C13 | C12 | C11 | H11 | 4.6° | 0.1° |
| C12 | C13 | H14 | H15 | 118.8° | 120.0° |
| C12 | C9 | C10 | N1 | 0.1° | 0.4° |
| C9 | C12 | C11 | N1 | 0.2° | 0.0° |
| C9 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C9 | C10 | H13 | 179.9° | 179.7° |
| C9 | C12 | C13 | H14 | 140.8° | 160.0° |
| C9 | C12 | C13 | H15 | 21.6° | 40.0° |
| C10 | C9 | C12 | C11 | 0.2° | 0.2° |
| C9 | C10 | N1 | H13 | 180.0° | 179.9° |
| C9 | C10 | N1 | C11 | 0.0° | 0.4° |
| C9 | C10 | N1 | H12 | 180.0° | 179.8° |
| C12 | C11 | N1 | C10 | 0.2° | 0.2° |
| C12 | C11 | N1 | H11 | 180.0° | 180.0° |
| C12 | C11 | N1 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 44.5° | 19.9° |
| C11 | C12 | C13 | H15 | 163.7° | 140.0° |
| C10 | N1 | C11 | H12 | 180.0° | 179.8° |
| C10 | N1 | C11 | H11 | 179.8° | 179.7° |
| C11 | N1 | C10 | H13 | 179.9° | 179.7° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H5 | 59.6° | 180.0° |
| H1 | C | C1 | H6 | 59.6° | 60.0° |
| H2 | C | C1 | H5 | 179.6° | 60.0° |
| H2 | C | C1 | H6 | 60.4° | 60.0° |
| H3 | C | C1 | H5 | 60.4° | 60.0° |
| H3 | C | C1 | H6 | 179.7° | 180.0° |
| H7 | C8 | C7 | H8 | 1.3° | 0.1° |
| H8 | C7 | C6 | H9 | 0.7° | 0.0° |
| H11 | C11 | N1 | H12 | 0.1° | 0.1° |
| H12 | N1 | C10 | H13 | 0.0° | 0.1° |
| H17 | C14 | H18 | H19 | 120.0° | 119.9° |
| H20 | C15 | C16 | H22 | 176.8° | 180.0° |
| H20 | C15 | C16 | H23 | 58.0° | 60.1° |
| H21 | C15 | C16 | H22 | 64.4° | 60.1° |
| H21 | C15 | C16 | H23 | 176.8° | 180.0° |
| H22 | C16 | N3 | H24 | 59.4° | 64.0° |
| H22 | C16 | N3 | H25 | 60.6° | 60.0° |
| H23 | C16 | N3 | H24 | 59.4° | 176.1° |
| H23 | C16 | N3 | H25 | 179.4° | 60.0° |
