C4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C3 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | S12 | sing | 1.76Å | 1.78Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C9 | H9C3 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| S12 | O13 | doub | 1.42Å | 1.43Å | |
| S12 | O14 | doub | 1.42Å | 1.41Å | |
| S12 | N15 | sing | 1.66Å | 1.64Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C19 | N20 | sing | 1.47Å | 1.46Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H202 | sing | 1.01Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1C1 | 109.5° | 109.5° |
| O2 | C1 | H1C2 | 109.5° | 109.5° |
| O2 | C1 | H1C3 | 109.5° | 109.4° |
| C1 | O2 | C3 | 112.2° | 106.8° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.5° |
| H1C2 | C1 | H1C3 | 109.4° | 109.5° |
| O2 | C3 | C4 | 120.1° | 120.0° |
| O2 | C3 | C10 | 121.5° | 120.1° |
| C4 | C3 | C10 | 118.3° | 119.9° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C3 | C4 | H4 | 119.1° | 120.0° |
| C3 | C10 | C8 | 120.3° | 119.9° |
| C3 | C10 | C11 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 116.0° | 120.0° |
| C4 | C5 | C7 | 120.5° | 120.0° |
| C6 | C5 | C7 | 123.5° | 120.0° |
| C5 | C6 | H6C1 | 109.5° | 109.5° |
| C5 | C6 | H6C2 | 109.4° | 109.5° |
| C5 | C6 | H6C3 | 109.5° | 109.4° |
| C5 | C7 | C8 | 118.4° | 120.1° |
| C5 | C7 | S12 | 120.7° | 119.9° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.4° | 109.5° |
| H6C2 | C6 | H6C3 | 109.5° | 109.5° |
| C8 | C7 | S12 | 120.9° | 119.9° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | C10 | 120.6° | 120.1° |
| C7 | S12 | O13 | 105.9° | 105.8° |
| C7 | S12 | O14 | 105.8° | 105.8° |
| C7 | S12 | N15 | 109.7° | 107.4° |
| C9 | C8 | C10 | 118.6° | 119.9° |
| C8 | C9 | H9C1 | 109.5° | 109.5° |
| C8 | C9 | H9C2 | 109.5° | 109.5° |
| C8 | C9 | H9C3 | 109.5° | 109.5° |
| C8 | C10 | C11 | 119.7° | 120.0° |
| H9C1 | C9 | H9C2 | 109.5° | 109.5° |
| H9C1 | C9 | H9C3 | 109.5° | 109.5° |
| H9C2 | C9 | H9C3 | 109.5° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.5° |
| O13 | S12 | O14 | 123.0° | 125.4° |
| O13 | S12 | N15 | 103.7° | 105.8° |
| O14 | S12 | N15 | 108.3° | 105.8° |
| S12 | N15 | C16 | 120.6° | 120.0° |
| S12 | N15 | H15 | 105.9° | 119.9° |
| C16 | N15 | H15 | 105.9° | 120.0° |
| N15 | C16 | C17 | 108.0° | 109.5° |
| N15 | C16 | H161 | 110.3° | 109.5° |
| N15 | C16 | H162 | 109.9° | 109.4° |
| C17 | C16 | H161 | 110.3° | 109.5° |
| C17 | C16 | H162 | 110.0° | 109.5° |
| C16 | C17 | O18 | 110.4° | 109.5° |
| C16 | C17 | C19 | 109.8° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| H161 | C16 | H162 | 108.3° | 109.4° |
| O18 | C17 | C19 | 110.4° | 109.4° |
| O18 | C17 | H17 | 108.3° | 109.5° |
| C17 | O18 | H18 | 109.5° | 106.8° |
| C19 | C17 | H17 | 109.0° | 109.5° |
| C17 | C19 | N20 | 108.4° | 109.5° |
| C17 | C19 | C21 | 110.9° | 109.5° |
| C17 | C19 | H19 | 108.8° | 109.5° |
| N20 | C19 | C21 | 108.1° | 109.5° |
| N20 | C19 | H19 | 111.6° | 109.5° |
| C19 | N20 | H201 | 109.5° | 106.7° |
| C19 | N20 | H202 | 109.5° | 106.7° |
| C21 | C19 | H19 | 109.1° | 109.5° |
| C19 | C21 | C22 | 112.6° | 109.5° |
| C19 | C21 | H211 | 107.7° | 109.5° |
| C19 | C21 | H212 | 108.4° | 109.4° |
| H201 | N20 | H202 | 109.4° | 106.7° |
| C22 | C21 | H211 | 107.7° | 109.5° |
| C22 | C21 | H212 | 108.4° | 109.4° |
| C21 | C22 | C23 | 119.5° | 120.0° |
| C21 | C22 | C27 | 121.2° | 120.0° |
| H211 | C21 | H212 | 112.0° | 109.5° |
| C23 | C22 | C27 | 119.2° | 120.0° |
| C22 | C23 | C24 | 121.2° | 120.0° |
| C22 | C23 | H23 | 119.4° | 120.0° |
| C22 | C27 | C26 | 119.5° | 120.0° |
| C22 | C27 | H27 | 120.2° | 120.0° |
| C24 | C23 | H23 | 119.4° | 120.0° |
| C23 | C24 | C25 | 119.4° | 119.9° |
| C23 | C24 | H24 | 120.3° | 120.0° |
| C25 | C24 | H24 | 120.3° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H26 | 119.6° | 120.0° |
| C27 | C26 | H26 | 119.6° | 120.0° |
| C26 | C27 | H27 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| O2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| O2 | C1 | H1C2 | H1C3 | 120.1° | 120.0° |
| C1 | O2 | C3 | C4 | 0.9° | 0.0° |
| C1 | O2 | C3 | C10 | 177.8° | 179.7° |
| H1C1 | C1 | H1C2 | H1C3 | 119.9° | 120.0° |
| H1C1 | C1 | O2 | C3 | 92.0° | 60.0° |
| H1C2 | C1 | O2 | C3 | 147.9° | 60.0° |
| H1C3 | C1 | O2 | C3 | 27.9° | 180.0° |
| O2 | C3 | C4 | C10 | 178.7° | 179.7° |
| O2 | C3 | C4 | C5 | 179.3° | 180.0° |
| O2 | C3 | C4 | H4 | 0.7° | 0.1° |
| O2 | C3 | C10 | C8 | 179.3° | 179.7° |
| O2 | C3 | C10 | C11 | 0.9° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.6° | 0.0° |
| C4 | C3 | C10 | C8 | 0.6° | 0.6° |
| C4 | C3 | C10 | C11 | 179.7° | 179.9° |
| C10 | C3 | C4 | C5 | 0.6° | 0.3° |
| C10 | C3 | C4 | H4 | 179.4° | 179.7° |
| C3 | C10 | C8 | C7 | 0.7° | 0.7° |
| C3 | C10 | C8 | C9 | 179.8° | 179.7° |
| C3 | C10 | C8 | C11 | 179.7° | 179.3° |
| C3 | C10 | C11 | H111 | 51.2° | 90.6° |
| C3 | C10 | C11 | H112 | 171.2° | 29.4° |
| C3 | C10 | C11 | H113 | 68.8° | 149.4° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6C1 | 9.2° | 96.9° |
| C4 | C5 | C6 | H6C2 | 129.2° | 143.1° |
| C4 | C5 | C6 | H6C3 | 110.7° | 23.1° |
| C4 | C5 | C7 | C8 | 0.6° | 0.0° |
| C4 | C5 | C7 | S12 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 0.0° | 0.1° |
| H4 | C4 | C5 | C7 | 179.4° | 179.9° |
| C5 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C5 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C5 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C7 | S12 | 0.2° | 0.0° |
| C7 | C5 | C6 | H6C1 | 171.4° | 83.1° |
| C7 | C5 | C6 | H6C2 | 51.4° | 36.9° |
| C7 | C5 | C6 | H6C3 | 68.6° | 156.9° |
| C5 | C7 | C8 | S12 | 179.8° | 179.9° |
| C5 | C7 | C8 | C9 | 179.8° | 180.0° |
| C5 | C7 | C8 | C10 | 0.7° | 0.4° |
| C5 | C7 | S12 | O13 | 8.4° | 155.4° |
| C5 | C7 | S12 | O14 | 140.5° | 20.7° |
| C5 | C7 | S12 | N15 | 102.9° | 91.9° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 179.5° | 179.6° |
| C7 | C8 | C9 | H9C1 | 32.0° | 83.7° |
| C7 | C8 | C9 | H9C2 | 88.0° | 156.4° |
| C7 | C8 | C9 | H9C3 | 152.0° | 36.3° |
| C7 | C8 | C10 | C11 | 179.6° | 180.0° |
| C8 | C7 | S12 | O13 | 171.8° | 24.6° |
| C8 | C7 | S12 | O14 | 39.7° | 159.4° |
| C8 | C7 | S12 | N15 | 76.9° | 88.0° |
| S12 | C7 | C8 | C9 | 0.0° | 0.0° |
| S12 | C7 | C8 | C10 | 179.5° | 179.7° |
| C7 | S12 | O13 | O14 | 121.5° | 123.1° |
| C7 | S12 | O13 | N15 | 115.6° | 113.7° |
| C7 | S12 | O14 | N15 | 117.6° | 113.7° |
| C7 | S12 | N15 | C16 | 64.9° | 65.0° |
| C7 | S12 | N15 | H15 | 175.1° | 115.0° |
| C8 | C9 | H9C1 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | H9C3 | 120.0° | 120.0° |
| C8 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C9 | C8 | C10 | C11 | 0.1° | 0.4° |
| C10 | C8 | C9 | H9C1 | 147.5° | 96.0° |
| C10 | C8 | C9 | H9C2 | 92.5° | 24.0° |
| C10 | C8 | C9 | H9C3 | 27.5° | 144.0° |
| C8 | C10 | C11 | H111 | 129.1° | 90.1° |
| C8 | C10 | C11 | H112 | 9.1° | 149.9° |
| C8 | C10 | C11 | H113 | 110.9° | 29.9° |
| H9C1 | C9 | H9C2 | H9C3 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| O13 | S12 | O14 | N15 | 120.8° | 123.2° |
| O13 | S12 | N15 | C16 | 47.9° | 177.6° |
| O13 | S12 | N15 | H15 | 72.0° | 2.4° |
| O14 | S12 | N15 | C16 | 179.9° | 47.6° |
| O14 | S12 | N15 | H15 | 60.1° | 132.4° |
| S12 | N15 | C16 | H15 | 120.0° | 180.0° |
| S12 | N15 | C16 | C17 | 158.8° | 165.0° |
| S12 | N15 | C16 | H161 | 38.2° | 75.0° |
| S12 | N15 | C16 | H162 | 81.2° | 44.9° |
| N15 | C16 | C17 | H161 | 120.6° | 120.0° |
| N15 | C16 | C17 | H162 | 120.0° | 120.0° |
| N15 | C16 | H161 | H162 | 120.4° | 119.9° |
| N15 | C16 | C17 | O18 | 70.2° | 65.0° |
| N15 | C16 | C17 | C19 | 167.8° | 175.0° |
| N15 | C16 | C17 | H17 | 48.6° | 55.0° |
| H15 | N15 | C16 | C17 | 38.8° | 15.0° |
| H15 | N15 | C16 | H161 | 81.8° | 105.0° |
| H15 | N15 | C16 | H162 | 158.8° | 135.0° |
| C17 | C16 | H161 | H162 | 120.4° | 120.1° |
| C16 | C17 | O18 | C19 | 121.6° | 120.0° |
| C16 | C17 | O18 | H17 | 119.2° | 120.0° |
| C16 | C17 | C19 | H17 | 119.2° | 120.0° |
| C16 | C17 | O18 | H18 | 117.6° | 59.9° |
| C16 | C17 | C19 | N20 | 179.2° | 60.0° |
| C16 | C17 | C19 | C21 | 62.3° | 180.0° |
| C16 | C17 | C19 | H19 | 57.7° | 60.0° |
| H161 | C16 | C17 | O18 | 169.2° | 55.0° |
| H161 | C16 | C17 | C19 | 47.3° | 65.0° |
| H161 | C16 | C17 | H17 | 72.0° | 175.0° |
| H162 | C16 | C17 | O18 | 49.8° | 175.0° |
| H162 | C16 | C17 | C19 | 72.2° | 55.0° |
| H162 | C16 | C17 | H17 | 168.6° | 65.0° |
| O18 | C17 | C19 | H17 | 118.8° | 120.0° |
| O18 | C17 | C19 | N20 | 58.9° | 180.0° |
| O18 | C17 | C19 | C21 | 59.7° | 60.0° |
| O18 | C17 | C19 | H19 | 179.7° | 60.0° |
| C19 | C17 | O18 | H18 | 4.0° | 60.0° |
| C17 | C19 | N20 | C21 | 120.3° | 120.0° |
| C17 | C19 | N20 | H19 | 119.8° | 120.0° |
| C17 | C19 | C21 | H19 | 119.8° | 120.0° |
| C17 | C19 | N20 | H201 | 146.8° | 60.0° |
| C17 | C19 | N20 | H202 | 26.8° | 173.8° |
| C17 | C19 | C21 | C22 | 88.9° | 175.0° |
| C17 | C19 | C21 | H211 | 29.7° | 65.0° |
| C17 | C19 | C21 | H212 | 151.1° | 55.0° |
| H17 | C17 | O18 | H18 | 123.2° | 180.0° |
| H17 | C17 | C19 | N20 | 60.0° | 60.0° |
| H17 | C17 | C19 | C21 | 178.5° | 60.0° |
| H17 | C17 | C19 | H19 | 61.5° | 180.0° |
| N20 | C19 | C21 | H19 | 121.5° | 120.0° |
| C19 | N20 | H201 | H202 | 120.0° | 113.8° |
| N20 | C19 | C21 | C22 | 152.4° | 65.0° |
| N20 | C19 | C21 | H211 | 89.0° | 55.0° |
| N20 | C19 | C21 | H212 | 32.4° | 175.0° |
| C21 | C19 | N20 | H201 | 26.5° | 60.0° |
| C21 | C19 | N20 | H202 | 93.5° | 53.8° |
| C19 | C21 | C22 | H211 | 118.6° | 120.0° |
| C19 | C21 | C22 | H212 | 120.0° | 119.9° |
| C19 | C21 | H211 | H212 | 119.1° | 120.0° |
| C19 | C21 | C22 | C23 | 130.6° | 90.3° |
| C19 | C21 | C22 | C27 | 50.2° | 90.0° |
| H19 | C19 | N20 | H201 | 93.4° | 180.0° |
| H19 | C19 | N20 | H202 | 146.6° | 66.2° |
| H19 | C19 | C21 | C22 | 30.9° | 55.0° |
| H19 | C19 | C21 | H211 | 149.5° | 175.0° |
| H19 | C19 | C21 | H212 | 89.1° | 65.0° |
| C22 | C21 | H211 | H212 | 119.1° | 120.0° |
| C21 | C22 | C23 | C27 | 179.2° | 179.7° |
| C21 | C22 | C23 | C24 | 179.4° | 179.8° |
| C21 | C22 | C23 | H23 | 0.6° | 0.3° |
| C21 | C22 | C27 | C26 | 179.5° | 180.0° |
| C21 | C22 | C27 | H27 | 0.5° | 0.1° |
| H211 | C21 | C22 | C23 | 12.0° | 149.7° |
| H211 | C21 | C22 | C27 | 168.8° | 30.0° |
| H212 | C21 | C22 | C23 | 109.4° | 29.7° |
| H212 | C21 | C22 | C27 | 69.8° | 150.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.5° |
| C22 | C23 | C24 | C25 | 0.4° | 0.5° |
| C22 | C23 | C24 | H24 | 179.6° | 179.7° |
| C23 | C22 | C27 | C26 | 0.3° | 0.3° |
| C23 | C22 | C27 | H27 | 179.7° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.6° |
| C27 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C27 | C26 | C25 | 0.6° | 0.0° |
| C22 | C27 | C26 | H27 | 180.0° | 180.0° |
| C22 | C27 | C26 | H26 | 179.4° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.6° | 0.2° |
| C23 | C24 | C25 | H25 | 179.3° | 179.8° |
| H23 | C23 | C24 | C25 | 179.6° | 180.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.2° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.7° | 0.1° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| H24 | C24 | C25 | C26 | 179.4° | 180.0° |
| H24 | C24 | C25 | H25 | 0.7° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.4° | 180.0° |
| H25 | C25 | C26 | C27 | 179.2° | 180.0° |
| H25 | C25 | C26 | H26 | 0.8° | 0.0° |
| H26 | C26 | C27 | H27 | 0.6° | 0.0° |
