C02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.38Å | 1.35Å | |
| C2 | C4 | sing | 1.48Å | 1.45Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N12 | doub | 1.30Å | 1.34Å | Aromatic |
| C11 | N15 | sing | 1.36Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | N21 | sing | 1.40Å | 1.39Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| N21 | S22 | sing | 1.66Å | 1.75Å | |
| N21 | H21N | sing | 0.97Å | 1.02Å | |
| S22 | C23 | sing | 1.76Å | 1.73Å | |
| S22 | O29 | doub | 1.42Å | 1.44Å | |
| S22 | O30 | doub | 1.42Å | 1.43Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 84.1° | 120.0° |
| N1 | C2 | N3 | 119.3° | 120.0° |
| N1 | C2 | C4 | 120.3° | 120.0° |
| N3 | C2 | C4 | 120.4° | 120.0° |
| C2 | N3 | HN31 | 119.3° | 120.0° |
| C2 | N3 | HN32 | 108.7° | 120.0° |
| C2 | C4 | C5 | 120.1° | 120.1° |
| C2 | C4 | C9 | 120.4° | 120.1° |
| HN31 | N3 | HN32 | 108.7° | 120.0° |
| C5 | C4 | C9 | 119.5° | 119.8° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C9 | C8 | 120.1° | 119.9° |
| C4 | C9 | H9 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | 119.3° | 120.3° |
| C6 | C7 | C10 | 119.7° | 119.9° |
| C8 | C7 | C10 | 120.9° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C7 | C10 | C11 | 110.7° | 109.5° |
| C7 | C10 | H101 | 111.7° | 109.5° |
| C7 | C10 | H102 | 111.7° | 109.5° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| C11 | C10 | H101 | 111.8° | 109.5° |
| C11 | C10 | H102 | 111.8° | 109.5° |
| C10 | C11 | N12 | 124.7° | 125.0° |
| C10 | C11 | N15 | 126.7° | 125.0° |
| H101 | C10 | H102 | 98.6° | 109.5° |
| N12 | C11 | N15 | 108.7° | 110.1° |
| C11 | N12 | C13 | 108.7° | 109.7° |
| C11 | N15 | C14 | 108.1° | 107.3° |
| C11 | N15 | C16 | 125.7° | 126.3° |
| N12 | C13 | C14 | 107.4° | 107.0° |
| N12 | C13 | C20 | 132.3° | 133.5° |
| C14 | C13 | C20 | 120.4° | 119.5° |
| C13 | C14 | N15 | 107.1° | 106.0° |
| C13 | C14 | C17 | 119.2° | 120.1° |
| C13 | C20 | C19 | 120.9° | 119.7° |
| C13 | C20 | H20 | 118.8° | 120.1° |
| N15 | C14 | C17 | 133.7° | 133.9° |
| C14 | N15 | C16 | 126.1° | 126.4° |
| C14 | C17 | C18 | 120.5° | 119.9° |
| C14 | C17 | H17 | 119.1° | 120.1° |
| N15 | C16 | H161 | 125.8° | 109.4° |
| N15 | C16 | H162 | 106.5° | 109.5° |
| N15 | C16 | H163 | 106.5° | 109.5° |
| H161 | C16 | H162 | 106.5° | 109.5° |
| H161 | C16 | H163 | 106.5° | 109.4° |
| H162 | C16 | H163 | 103.0° | 109.5° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.4° |
| C17 | C18 | H18 | 121.2° | 119.8° |
| C19 | C18 | H18 | 119.1° | 119.8° |
| C18 | C19 | C20 | 119.3° | 120.4° |
| C18 | C19 | N21 | 122.3° | 119.9° |
| C20 | C19 | N21 | 117.8° | 119.8° |
| C19 | C20 | H20 | 120.3° | 120.2° |
| C19 | N21 | S22 | 125.0° | 120.0° |
| C19 | N21 | H21N | 106.7° | 120.0° |
| S22 | N21 | H21N | 106.7° | 120.0° |
| N21 | S22 | C23 | 107.8° | 107.4° |
| N21 | S22 | O29 | 109.7° | 105.8° |
| N21 | S22 | O30 | 112.3° | 105.8° |
| C23 | S22 | O29 | 110.7° | 105.8° |
| C23 | S22 | O30 | 108.4° | 105.8° |
| S22 | C23 | C24 | 119.2° | 120.0° |
| S22 | C23 | C28 | 120.7° | 120.0° |
| O29 | S22 | O30 | 108.0° | 125.3° |
| C24 | C23 | C28 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.1° |
| C23 | C28 | C27 | 120.0° | 120.0° |
| C23 | C28 | H28 | 120.0° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C28 | C27 | H27 | 119.9° | 120.0° |
| C27 | C28 | H28 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 177.9° | 180.0° |
| N1 | C2 | N3 | HN31 | 180.0° | 0.0° |
| N1 | C2 | N3 | HN32 | 54.7° | 180.0° |
| N1 | C2 | C4 | C5 | 7.4° | 0.0° |
| N1 | C2 | C4 | C9 | 172.1° | 179.9° |
| HN1 | N1 | C2 | N3 | 155.6° | 0.0° |
| HN1 | N1 | C2 | C4 | 26.6° | 180.0° |
| C2 | N3 | HN31 | HN32 | 125.2° | 180.0° |
| N3 | C2 | C4 | C5 | 174.7° | 180.0° |
| N3 | C2 | C4 | C9 | 5.8° | 0.0° |
| C4 | C2 | N3 | HN31 | 2.2° | 180.0° |
| C4 | C2 | N3 | HN32 | 127.4° | 0.0° |
| C2 | C4 | C5 | C9 | 179.5° | 179.9° |
| C2 | C4 | C5 | C6 | 179.2° | 180.0° |
| C2 | C4 | C5 | H5 | 0.8° | 0.1° |
| C2 | C4 | C9 | C8 | 179.2° | 179.7° |
| C2 | C4 | C9 | H9 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.3° |
| C5 | C4 | C9 | H9 | 179.7° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C9 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C9 | C8 | C7 | 0.0° | 0.6° |
| C4 | C9 | C8 | H9 | 179.9° | 179.7° |
| C4 | C9 | C8 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | C10 | 179.1° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C6 | C7 | C8 | C10 | 179.3° | 179.7° |
| C6 | C7 | C8 | C9 | 0.2° | 0.6° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C6 | C7 | C10 | C11 | 114.4° | 90.0° |
| C6 | C7 | C10 | H101 | 120.3° | 30.0° |
| C6 | C7 | C10 | H102 | 10.9° | 149.9° |
| H6 | C6 | C7 | C8 | 179.8° | 179.7° |
| H6 | C6 | C7 | C10 | 0.9° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.5° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C7 | C10 | C11 | 64.9° | 90.3° |
| C8 | C7 | C10 | H101 | 60.4° | 149.7° |
| C8 | C7 | C10 | H102 | 169.8° | 29.7° |
| C10 | C7 | C8 | C9 | 179.1° | 179.7° |
| C10 | C7 | C8 | H8 | 0.9° | 0.3° |
| C7 | C10 | C11 | H101 | 125.3° | 120.0° |
| C7 | C10 | C11 | H102 | 125.3° | 120.0° |
| C7 | C10 | H101 | H102 | 117.6° | 120.0° |
| C7 | C10 | C11 | N12 | 18.1° | 90.0° |
| C7 | C10 | C11 | N15 | 161.8° | 90.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.2° |
| C11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | C11 | N12 | N15 | 179.9° | 180.0° |
| C10 | C11 | N12 | C13 | 180.0° | 180.0° |
| C10 | C11 | N15 | C14 | 180.0° | 179.7° |
| C10 | C11 | N15 | C16 | 0.0° | 0.0° |
| H101 | C10 | C11 | N12 | 107.2° | 30.0° |
| H101 | C10 | C11 | N15 | 72.9° | 150.0° |
| H102 | C10 | C11 | N12 | 143.4° | 150.0° |
| H102 | C10 | C11 | N15 | 36.5° | 30.0° |
| C11 | N12 | C13 | C14 | 0.0° | 0.2° |
| C11 | N12 | C13 | C20 | 179.8° | 180.0° |
| N12 | C11 | N15 | C14 | 0.1° | 0.2° |
| N12 | C11 | N15 | C16 | 179.9° | 180.0° |
| N15 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | N15 | C14 | C13 | 0.1° | 0.4° |
| C11 | N15 | C14 | C16 | 180.0° | 179.7° |
| C11 | N15 | C14 | C17 | 179.9° | 179.5° |
| C11 | N15 | C16 | H161 | 180.0° | 89.9° |
| C11 | N15 | C16 | H162 | 54.7° | 150.0° |
| C11 | N15 | C16 | H163 | 54.7° | 29.9° |
| N12 | C13 | C14 | C20 | 179.9° | 179.8° |
| N12 | C13 | C14 | N15 | 0.0° | 0.4° |
| N12 | C13 | C14 | C17 | 180.0° | 179.7° |
| N12 | C13 | C20 | C19 | 179.9° | 180.0° |
| N12 | C13 | C20 | H20 | 0.1° | 0.0° |
| C13 | C14 | N15 | C17 | 180.0° | 179.1° |
| C13 | C14 | N15 | C16 | 179.9° | 179.9° |
| C13 | C14 | C17 | C18 | 0.1° | 0.6° |
| C13 | C14 | C17 | H17 | 179.9° | 179.7° |
| C14 | C13 | C20 | C19 | 0.0° | 0.2° |
| C14 | C13 | C20 | H20 | 180.0° | 179.7° |
| C20 | C13 | C14 | N15 | 179.9° | 179.8° |
| C20 | C13 | C14 | C17 | 0.1° | 0.5° |
| C13 | C20 | C19 | C18 | 0.1° | 0.0° |
| C13 | C20 | C19 | H20 | 180.0° | 180.0° |
| C13 | C20 | C19 | N21 | 170.9° | 180.0° |
| C14 | N15 | C16 | H161 | 0.0° | 90.4° |
| C14 | N15 | C16 | H162 | 125.3° | 29.7° |
| C14 | N15 | C16 | H163 | 125.3° | 149.7° |
| N15 | C14 | C17 | C18 | 179.9° | 179.6° |
| N15 | C14 | C17 | H17 | 0.1° | 0.7° |
| C17 | C14 | N15 | C16 | 0.0° | 0.8° |
| C14 | C17 | C18 | H17 | 180.0° | 179.7° |
| C14 | C17 | C18 | C19 | 0.1° | 0.3° |
| C14 | C17 | C18 | H18 | 180.0° | 179.7° |
| N15 | C16 | H161 | H162 | 125.3° | 120.1° |
| N15 | C16 | H161 | H163 | 125.3° | 119.9° |
| N15 | C16 | H162 | H163 | 111.9° | 120.0° |
| H161 | C16 | H162 | H163 | 111.8° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | N21 | 170.5° | 179.9° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | N21 | 170.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C18 | C19 | N21 | S22 | 83.7° | 25.4° |
| C18 | C19 | N21 | H21N | 41.5° | 154.5° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | N21 | 9.5° | 0.1° |
| C20 | C19 | N21 | S22 | 86.8° | 154.6° |
| C20 | C19 | N21 | H21N | 148.0° | 25.5° |
| N21 | C19 | C20 | H20 | 9.1° | 0.0° |
| C19 | N21 | S22 | H21N | 125.2° | 179.9° |
| C19 | N21 | S22 | C23 | 42.9° | 59.8° |
| C19 | N21 | S22 | O29 | 77.7° | 172.4° |
| C19 | N21 | S22 | O30 | 162.2° | 52.8° |
| N21 | S22 | C23 | O29 | 120.0° | 112.6° |
| N21 | S22 | C23 | O30 | 121.8° | 112.6° |
| N21 | S22 | O29 | O30 | 122.6° | 123.1° |
| N21 | S22 | C23 | C24 | 64.8° | 96.3° |
| N21 | S22 | C23 | C28 | 114.5° | 83.9° |
| H21N | N21 | S22 | C23 | 82.4° | 120.3° |
| H21N | N21 | S22 | O29 | 157.1° | 7.7° |
| H21N | N21 | S22 | O30 | 37.0° | 127.1° |
| C23 | S22 | O29 | O30 | 118.5° | 123.1° |
| S22 | C23 | C24 | C28 | 179.3° | 179.8° |
| S22 | C23 | C24 | C25 | 179.4° | 180.0° |
| S22 | C23 | C24 | H24 | 0.6° | 0.0° |
| S22 | C23 | C28 | C27 | 179.4° | 179.8° |
| S22 | C23 | C28 | H28 | 0.6° | 0.2° |
| O29 | S22 | C23 | C24 | 175.3° | 16.3° |
| O29 | S22 | C23 | C28 | 5.5° | 163.5° |
| O30 | S22 | C23 | C24 | 57.0° | 151.1° |
| O30 | S22 | C23 | C28 | 123.7° | 28.7° |
| C23 | C24 | C25 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.4° |
| C24 | C23 | C28 | H28 | 179.8° | 180.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.2° |
| C28 | C23 | C24 | H24 | 179.8° | 179.8° |
| C23 | C28 | C27 | C26 | 0.1° | 0.4° |
| C23 | C28 | C27 | H28 | 180.0° | 179.6° |
| C23 | C28 | C27 | H27 | 179.9° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C25 | C26 | C27 | H27 | 179.9° | 179.9° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.9° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.2° | 0.1° |
