C3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | H1N1 | sing | 1.01Å | 1.00Å | |
| N1 | H1N2 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C10 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | O11 | sing | 1.43Å | 1.43Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | S14 | sing | 1.66Å | 1.64Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| S14 | O15 | doub | 1.42Å | 1.43Å | |
| S14 | O16 | doub | 1.42Å | 1.42Å | |
| S14 | C17 | sing | 1.76Å | 1.77Å | |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C26 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.42Å | 1.44Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.41Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H1N1 | 109.5° | 106.7° |
| C2 | N1 | H1N2 | 109.5° | 106.7° |
| N1 | C2 | C3 | 108.5° | 109.4° |
| N1 | C2 | C10 | 106.1° | 109.5° |
| N1 | C2 | H2 | 112.1° | 109.4° |
| H1N1 | N1 | H1N2 | 109.5° | 106.7° |
| C3 | C2 | C10 | 109.1° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C2 | C3 | C4 | 113.9° | 109.5° |
| C2 | C3 | H3C1 | 107.0° | 109.5° |
| C2 | C3 | H3C2 | 108.0° | 109.4° |
| C10 | C2 | H2 | 111.6° | 109.5° |
| C2 | C10 | O11 | 111.5° | 109.5° |
| C2 | C10 | C12 | 108.3° | 109.5° |
| C2 | C10 | H10 | 108.1° | 109.5° |
| C4 | C3 | H3C1 | 107.0° | 109.5° |
| C4 | C3 | H3C2 | 108.0° | 109.5° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | C9 | 121.2° | 120.0° |
| H3C1 | C3 | H3C2 | 113.0° | 109.4° |
| C5 | C4 | C9 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C9 | C8 | 120.2° | 120.0° |
| C4 | C9 | H9 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 119.3° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.1° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| O11 | C10 | C12 | 106.9° | 109.5° |
| O11 | C10 | H10 | 109.5° | 109.5° |
| C10 | O11 | H11 | 109.5° | 106.8° |
| C12 | C10 | H10 | 112.6° | 109.4° |
| C10 | C12 | N13 | 105.7° | 109.5° |
| C10 | C12 | H121 | 111.5° | 109.4° |
| C10 | C12 | H122 | 110.8° | 109.4° |
| N13 | C12 | H121 | 111.6° | 109.5° |
| N13 | C12 | H122 | 110.7° | 109.5° |
| C12 | N13 | S14 | 118.5° | 120.0° |
| C12 | N13 | H13 | 106.5° | 120.0° |
| H121 | C12 | H122 | 106.6° | 109.5° |
| S14 | N13 | H13 | 106.6° | 120.1° |
| N13 | S14 | O15 | 105.3° | 105.8° |
| N13 | S14 | O16 | 102.3° | 105.7° |
| N13 | S14 | C17 | 110.8° | 107.4° |
| O15 | S14 | O16 | 125.0° | 125.4° |
| O15 | S14 | C17 | 103.4° | 105.8° |
| O16 | S14 | C17 | 109.7° | 105.8° |
| S14 | C17 | C18 | 117.5° | 119.5° |
| S14 | C17 | C26 | 122.0° | 119.5° |
| C18 | C17 | C26 | 120.5° | 121.0° |
| C17 | C18 | C19 | 123.0° | 121.0° |
| C17 | C18 | H18 | 118.5° | 119.5° |
| C17 | C26 | C25 | 118.5° | 119.7° |
| C17 | C26 | H26 | 120.8° | 120.1° |
| C19 | C18 | H18 | 118.6° | 119.5° |
| C18 | C19 | C20 | 118.3° | 119.6° |
| C18 | C19 | H19 | 120.9° | 120.2° |
| C20 | C19 | H19 | 120.8° | 120.2° |
| C19 | C20 | C21 | 120.5° | 121.3° |
| C19 | C20 | C25 | 119.4° | 119.4° |
| C21 | C20 | C25 | 120.1° | 119.4° |
| C20 | C21 | C22 | 118.8° | 119.7° |
| C20 | C21 | H21 | 120.6° | 120.2° |
| C20 | C25 | C24 | 118.5° | 119.4° |
| C20 | C25 | C26 | 120.4° | 119.3° |
| C22 | C21 | H21 | 120.6° | 120.1° |
| C21 | C22 | C23 | 121.8° | 121.0° |
| C21 | C22 | H22 | 119.1° | 119.5° |
| C23 | C22 | H22 | 119.1° | 119.5° |
| C22 | C23 | C24 | 120.5° | 121.0° |
| C22 | C23 | H23 | 119.8° | 119.5° |
| C24 | C23 | H23 | 119.7° | 119.5° |
| C23 | C24 | C25 | 120.4° | 119.7° |
| C23 | C24 | H24 | 119.8° | 120.2° |
| C25 | C24 | H24 | 119.8° | 120.2° |
| C24 | C25 | C26 | 121.1° | 121.3° |
| C25 | C26 | H26 | 120.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H1N1 | H1N2 | 120.0° | 113.8° |
| N1 | C2 | C3 | C10 | 115.2° | 120.0° |
| N1 | C2 | C3 | H2 | 122.5° | 119.9° |
| N1 | C2 | C10 | H2 | 122.4° | 120.0° |
| N1 | C2 | C3 | C4 | 153.4° | 65.0° |
| N1 | C2 | C3 | H3C1 | 88.6° | 55.1° |
| N1 | C2 | C3 | H3C2 | 33.4° | 175.0° |
| N1 | C2 | C10 | O11 | 68.4° | 180.0° |
| N1 | C2 | C10 | C12 | 174.3° | 60.0° |
| N1 | C2 | C10 | H10 | 52.0° | 60.0° |
| H1N1 | N1 | C2 | C3 | 33.4° | 60.0° |
| H1N1 | N1 | C2 | C10 | 150.5° | 60.0° |
| H1N1 | N1 | C2 | H2 | 87.4° | 180.0° |
| H1N2 | N1 | C2 | C3 | 86.6° | 53.8° |
| H1N2 | N1 | C2 | C10 | 30.5° | 173.8° |
| H1N2 | N1 | C2 | H2 | 152.6° | 66.2° |
| C3 | C2 | C10 | H2 | 120.9° | 120.1° |
| C2 | C3 | C4 | H3C1 | 118.1° | 120.1° |
| C2 | C3 | C4 | H3C2 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 118.8° | 119.9° |
| C2 | C3 | C4 | C5 | 133.5° | 90.0° |
| C2 | C3 | C4 | C9 | 48.3° | 90.2° |
| C3 | C2 | C10 | O11 | 48.4° | 60.0° |
| C3 | C2 | C10 | C12 | 68.9° | 180.0° |
| C3 | C2 | C10 | H10 | 168.8° | 60.0° |
| C10 | C2 | C3 | C4 | 91.4° | 175.0° |
| C10 | C2 | C3 | H3C1 | 26.6° | 64.9° |
| C10 | C2 | C3 | H3C2 | 148.6° | 55.0° |
| C2 | C10 | O11 | C12 | 118.2° | 120.0° |
| C2 | C10 | O11 | H10 | 119.6° | 120.1° |
| C2 | C10 | C12 | H10 | 119.5° | 120.0° |
| C2 | C10 | O11 | H11 | 7.0° | 60.0° |
| C2 | C10 | C12 | N13 | 168.4° | 175.0° |
| C2 | C10 | C12 | H121 | 70.2° | 55.0° |
| C2 | C10 | C12 | H122 | 48.4° | 65.0° |
| H2 | C2 | C3 | C4 | 30.8° | 54.9° |
| H2 | C2 | C3 | H3C1 | 148.9° | 175.0° |
| H2 | C2 | C3 | H3C2 | 89.2° | 65.1° |
| H2 | C2 | C10 | O11 | 169.2° | 60.0° |
| H2 | C2 | C10 | C12 | 51.9° | 60.0° |
| H2 | C2 | C10 | H10 | 70.3° | 180.0° |
| C4 | C3 | H3C1 | H3C2 | 118.8° | 120.0° |
| C3 | C4 | C5 | C9 | 178.3° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.0° |
| C3 | C4 | C9 | C8 | 179.2° | 179.8° |
| C3 | C4 | C9 | H9 | 0.8° | 0.2° |
| H3C1 | C3 | C4 | C5 | 15.4° | 30.0° |
| H3C1 | C3 | C4 | C9 | 166.3° | 149.7° |
| H3C2 | C3 | C4 | C5 | 106.5° | 150.0° |
| H3C2 | C3 | C4 | C9 | 71.7° | 29.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C4 | C5 | C6 | H6 | 179.0° | 179.9° |
| C5 | C4 | C9 | C8 | 2.5° | 0.5° |
| C5 | C4 | C9 | H9 | 177.5° | 179.9° |
| C9 | C4 | C5 | C6 | 1.8° | 0.3° |
| C9 | C4 | C5 | H5 | 178.2° | 179.7° |
| C4 | C9 | C8 | C7 | 2.3° | 0.4° |
| C4 | C9 | C8 | H9 | 180.0° | 179.6° |
| C4 | C9 | C8 | H8 | 177.6° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.1° |
| C5 | C6 | C7 | H7 | 179.3° | 179.9° |
| H5 | C5 | C6 | C7 | 179.0° | 180.0° |
| H5 | C5 | C6 | H6 | 1.0° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.2° |
| C6 | C7 | C8 | H8 | 178.5° | 180.0° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 177.7° | 180.0° |
| H7 | C7 | C8 | C9 | 178.6° | 179.9° |
| H7 | C7 | C8 | H8 | 1.5° | 0.0° |
| H8 | C8 | C9 | H9 | 2.4° | 0.1° |
| O11 | C10 | C12 | H10 | 120.3° | 119.9° |
| O11 | C10 | C12 | N13 | 71.4° | 65.0° |
| O11 | C10 | C12 | H121 | 50.1° | 175.0° |
| O11 | C10 | C12 | H122 | 168.6° | 55.0° |
| C12 | C10 | O11 | H11 | 125.2° | 60.0° |
| C10 | C12 | N13 | H121 | 121.4° | 120.0° |
| C10 | C12 | N13 | H122 | 120.0° | 120.0° |
| C10 | C12 | H121 | H122 | 121.0° | 120.0° |
| C10 | C12 | N13 | S14 | 179.6° | 165.0° |
| C10 | C12 | N13 | H13 | 60.4° | 15.0° |
| H10 | C10 | O11 | H11 | 112.6° | 179.9° |
| H10 | C10 | C12 | N13 | 48.9° | 55.0° |
| H10 | C10 | C12 | H121 | 170.3° | 65.0° |
| H10 | C10 | C12 | H122 | 71.1° | 175.0° |
| N13 | C12 | H121 | H122 | 121.0° | 120.1° |
| C12 | N13 | S14 | H13 | 120.0° | 180.0° |
| C12 | N13 | S14 | O15 | 169.0° | 47.7° |
| C12 | N13 | S14 | O16 | 59.0° | 177.6° |
| C12 | N13 | S14 | C17 | 57.9° | 65.0° |
| H121 | C12 | N13 | S14 | 59.0° | 45.0° |
| H121 | C12 | N13 | H13 | 61.0° | 135.0° |
| H122 | C12 | N13 | S14 | 59.6° | 75.0° |
| H122 | C12 | N13 | H13 | 179.6° | 105.0° |
| N13 | S14 | O15 | O16 | 117.4° | 123.0° |
| N13 | S14 | O15 | C17 | 116.3° | 113.8° |
| N13 | S14 | O16 | C17 | 117.6° | 113.7° |
| N13 | S14 | C17 | C18 | 72.1° | 90.0° |
| N13 | S14 | C17 | C26 | 107.8° | 90.3° |
| H13 | N13 | S14 | O15 | 49.0° | 132.4° |
| H13 | N13 | S14 | O16 | 179.0° | 2.4° |
| H13 | N13 | S14 | C17 | 62.1° | 115.0° |
| O15 | S14 | O16 | C17 | 123.5° | 123.2° |
| O15 | S14 | C17 | C18 | 40.2° | 157.4° |
| O15 | S14 | C17 | C26 | 139.9° | 22.3° |
| O16 | S14 | C17 | C18 | 175.7° | 22.5° |
| O16 | S14 | C17 | C26 | 4.4° | 157.2° |
| S14 | C17 | C18 | C26 | 179.9° | 179.7° |
| S14 | C17 | C18 | C19 | 179.9° | 180.0° |
| S14 | C17 | C18 | H18 | 0.1° | 0.0° |
| S14 | C17 | C26 | C25 | 179.9° | 179.8° |
| S14 | C17 | C26 | H26 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C26 | C25 | 0.2° | 0.5° |
| C18 | C17 | C26 | H26 | 179.8° | 179.7° |
| C26 | C17 | C18 | C19 | 0.0° | 0.3° |
| C26 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C26 | C25 | C20 | 0.0° | 0.5° |
| C17 | C26 | C25 | C24 | 179.2° | 179.8° |
| C17 | C26 | C25 | H26 | 180.0° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 179.0° | 180.0° |
| C18 | C19 | C20 | C25 | 0.4° | 0.0° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| C19 | C20 | C21 | C25 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 179.8° | 180.0° |
| C19 | C20 | C21 | H21 | 0.2° | 0.0° |
| C19 | C20 | C25 | C24 | 179.5° | 180.0° |
| C19 | C20 | C25 | C26 | 0.3° | 0.2° |
| H19 | C19 | C20 | C21 | 1.0° | 0.0° |
| H19 | C19 | C20 | C25 | 179.6° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | H22 | 179.5° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C21 | C20 | C25 | C26 | 179.2° | 179.7° |
| C25 | C20 | C21 | C22 | 0.4° | 0.0° |
| C25 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C25 | C24 | C23 | 0.2° | 0.0° |
| C20 | C25 | C24 | C26 | 179.2° | 179.7° |
| C20 | C25 | C24 | H24 | 179.8° | 180.0° |
| C20 | C25 | C26 | H26 | 180.0° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.5° | 180.0° |
| H21 | C21 | C22 | H22 | 0.5° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.4° | 179.7° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | C26 | H26 | 0.8° | 0.0° |
| H24 | C24 | C25 | C26 | 0.6° | 0.3° |
