M77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| S1 | C5 | sing | 1.76Å | 1.78Å | |
| N4 | C22 | sing | 1.50Å | 1.51Å | |
| N4 | C15 | sing | 1.44Å | 1.48Å | |
| C22 | C21 | sing | 1.47Å | 1.55Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | N17 | sing | 1.46Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N17 | C16 | sing | 1.44Å | 1.53Å | |
| N17 | H17 | sing | 1.01Å | 1.00Å | |
| C16 | C20 | sing | 1.55Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C20 | C15 | sing | 1.54Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.42Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N13 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 114.6° | 123.1° |
| O1 | S1 | N4 | 109.2° | 106.4° |
| O1 | S1 | C5 | 116.5° | 106.4° |
| O2 | S1 | N4 | 107.8° | 106.4° |
| O2 | S1 | C5 | 110.0° | 106.4° |
| N4 | S1 | C5 | 96.9° | 107.3° |
| S1 | N4 | C22 | 119.0° | 120.6° |
| S1 | N4 | C15 | 116.8° | 120.6° |
| S1 | C5 | C6 | 119.8° | 120.2° |
| S1 | C5 | C10 | 121.4° | 120.3° |
| C22 | N4 | C15 | 124.2° | 118.9° |
| N4 | C22 | C21 | 117.2° | 106.9° |
| N4 | C22 | H221 | 107.0° | 109.9° |
| N4 | C22 | H222 | 106.9° | 110.0° |
| N4 | C15 | C20 | 107.2° | 116.5° |
| N4 | C15 | H151 | 110.2° | 108.1° |
| N4 | C15 | H152 | 110.2° | 108.1° |
| C21 | C22 | H221 | 107.0° | 110.0° |
| C21 | C22 | H222 | 107.0° | 110.0° |
| C22 | C21 | N17 | 110.8° | 114.4° |
| C22 | C21 | H211 | 109.0° | 108.5° |
| C22 | C21 | H212 | 109.0° | 108.5° |
| H221 | C22 | H222 | 111.9° | 110.0° |
| N17 | C21 | H211 | 109.0° | 108.5° |
| N17 | C21 | H212 | 109.0° | 108.5° |
| C21 | N17 | C16 | 111.2° | 106.1° |
| C21 | N17 | H17 | 108.9° | 111.0° |
| H211 | C21 | H212 | 109.9° | 108.3° |
| C16 | N17 | H17 | 108.9° | 111.0° |
| N17 | C16 | C20 | 112.7° | 110.3° |
| N17 | C16 | H161 | 108.4° | 109.4° |
| N17 | C16 | H162 | 108.4° | 109.3° |
| C20 | C16 | H161 | 108.4° | 109.3° |
| C20 | C16 | H162 | 108.4° | 109.3° |
| C16 | C20 | C15 | 109.1° | 109.6° |
| C16 | C20 | H201 | 109.6° | 109.4° |
| C16 | C20 | H202 | 109.6° | 109.4° |
| H161 | C16 | H162 | 110.5° | 109.2° |
| C15 | C20 | H201 | 109.6° | 109.5° |
| C15 | C20 | H202 | 109.6° | 109.5° |
| C20 | C15 | H151 | 110.2° | 107.9° |
| C20 | C15 | H152 | 110.2° | 108.1° |
| H201 | C20 | H202 | 109.3° | 109.3° |
| H151 | C15 | H152 | 108.7° | 107.8° |
| C6 | C5 | C10 | 118.8° | 119.5° |
| C5 | C6 | C7 | 121.0° | 121.0° |
| C5 | C6 | H6 | 119.5° | 119.6° |
| C5 | C10 | C9 | 119.6° | 119.6° |
| C5 | C10 | C11 | 123.7° | 122.2° |
| C7 | C6 | H6 | 119.5° | 119.4° |
| C6 | C7 | C8 | 120.5° | 121.1° |
| C6 | C7 | H7 | 119.7° | 119.4° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | C9 | 119.0° | 119.5° |
| C7 | C8 | H8 | 120.5° | 120.3° |
| C9 | C8 | H8 | 120.5° | 120.2° |
| C8 | C9 | C10 | 121.1° | 119.3° |
| C8 | C9 | C14 | 120.7° | 122.1° |
| C10 | C9 | C14 | 118.2° | 118.6° |
| C9 | C10 | C11 | 116.8° | 118.2° |
| C9 | C14 | N13 | 123.2° | 119.8° |
| C9 | C14 | H14 | 118.4° | 120.1° |
| C10 | C11 | C12 | 121.1° | 118.7° |
| C10 | C11 | H11 | 119.5° | 120.7° |
| C12 | C11 | H11 | 119.4° | 120.6° |
| C11 | C12 | N13 | 121.0° | 121.8° |
| C11 | C12 | H12 | 119.5° | 119.1° |
| N13 | C14 | H14 | 118.4° | 120.1° |
| C14 | N13 | C12 | 119.6° | 122.8° |
| N13 | C12 | H12 | 119.5° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N4 | 121.9° | 122.9° |
| O1 | S1 | O2 | C5 | 133.6° | 123.0° |
| O1 | S1 | N4 | C5 | 121.2° | 113.6° |
| O1 | S1 | N4 | C22 | 45.0° | 161.9° |
| O1 | S1 | N4 | C15 | 135.5° | 17.9° |
| O1 | S1 | C5 | C6 | 143.0° | 99.2° |
| O1 | S1 | C5 | C10 | 36.3° | 80.6° |
| O2 | S1 | N4 | C5 | 113.6° | 113.6° |
| O2 | S1 | N4 | C22 | 170.2° | 29.0° |
| O2 | S1 | N4 | C15 | 10.3° | 150.7° |
| O2 | S1 | C5 | C6 | 84.3° | 127.9° |
| O2 | S1 | C5 | C10 | 96.4° | 52.3° |
| S1 | N4 | C22 | C15 | 179.5° | 179.7° |
| S1 | N4 | C22 | C21 | 137.6° | 111.8° |
| S1 | N4 | C22 | H221 | 17.6° | 128.9° |
| S1 | N4 | C22 | H222 | 102.4° | 7.6° |
| S1 | N4 | C15 | C20 | 94.4° | 90.3° |
| S1 | N4 | C15 | H151 | 145.6° | 31.3° |
| S1 | N4 | C15 | H152 | 25.6° | 147.7° |
| N4 | S1 | C5 | C6 | 27.6° | 14.3° |
| N4 | S1 | C5 | C10 | 151.8° | 165.9° |
| C5 | S1 | N4 | C22 | 76.2° | 84.6° |
| C5 | S1 | N4 | C15 | 103.3° | 95.7° |
| S1 | C5 | C6 | C10 | 179.4° | 179.8° |
| S1 | C5 | C6 | C7 | 179.0° | 180.0° |
| S1 | C5 | C6 | H6 | 1.0° | 0.1° |
| S1 | C5 | C10 | C9 | 178.5° | 179.7° |
| S1 | C5 | C10 | C11 | 1.5° | 0.0° |
| N4 | C22 | C21 | H221 | 120.0° | 119.3° |
| N4 | C22 | C21 | H222 | 120.0° | 119.4° |
| N4 | C22 | H221 | H222 | 116.8° | 121.2° |
| N4 | C22 | C21 | N17 | 32.8° | 58.0° |
| N4 | C22 | C21 | H211 | 152.8° | 179.3° |
| N4 | C22 | C21 | H212 | 87.2° | 63.3° |
| C22 | N4 | C15 | C20 | 86.1° | 89.4° |
| C22 | N4 | C15 | H151 | 33.8° | 148.9° |
| C22 | N4 | C15 | H152 | 153.8° | 32.5° |
| C15 | N4 | C22 | C21 | 42.9° | 67.9° |
| C15 | N4 | C22 | H221 | 162.9° | 51.4° |
| C15 | N4 | C22 | H222 | 77.1° | 172.7° |
| N4 | C15 | C20 | C16 | 74.3° | 41.2° |
| N4 | C15 | C20 | H151 | 120.0° | 121.7° |
| N4 | C15 | C20 | H152 | 120.0° | 122.0° |
| N4 | C15 | C20 | H201 | 45.7° | 161.3° |
| N4 | C15 | C20 | H202 | 165.8° | 78.8° |
| N4 | C15 | H151 | H152 | 120.9° | 116.6° |
| C21 | C22 | H221 | H222 | 116.8° | 121.3° |
| C22 | C21 | N17 | H211 | 120.0° | 121.3° |
| C22 | C21 | N17 | H212 | 120.0° | 121.3° |
| C22 | C21 | H211 | H212 | 119.5° | 117.6° |
| C22 | C21 | N17 | C16 | 83.4° | 92.3° |
| C22 | C21 | N17 | H17 | 36.7° | 28.3° |
| H221 | C22 | C21 | N17 | 87.2° | 61.3° |
| H221 | C22 | C21 | H211 | 32.8° | 60.0° |
| H221 | C22 | C21 | H212 | 152.8° | 177.4° |
| H222 | C22 | C21 | N17 | 152.8° | 177.3° |
| H222 | C22 | C21 | H211 | 87.3° | 61.3° |
| H222 | C22 | C21 | H212 | 32.8° | 56.1° |
| N17 | C21 | H211 | H212 | 119.4° | 117.5° |
| C21 | N17 | C16 | H17 | 120.0° | 120.7° |
| C21 | N17 | C16 | C20 | 89.2° | 100.0° |
| C21 | N17 | C16 | H161 | 150.7° | 139.7° |
| C21 | N17 | C16 | H162 | 30.8° | 20.3° |
| H211 | C21 | N17 | C16 | 156.6° | 146.4° |
| H211 | C21 | N17 | H17 | 83.3° | 93.0° |
| H212 | C21 | N17 | C16 | 36.6° | 28.9° |
| H212 | C21 | N17 | H17 | 156.7° | 149.6° |
| N17 | C16 | C20 | H161 | 120.0° | 120.3° |
| N17 | C16 | C20 | H162 | 120.0° | 120.2° |
| N17 | C16 | H161 | H162 | 118.7° | 119.6° |
| N17 | C16 | C20 | C15 | 72.9° | 38.4° |
| N17 | C16 | C20 | H201 | 47.1° | 81.7° |
| N17 | C16 | C20 | H202 | 167.1° | 158.5° |
| H17 | N17 | C16 | C20 | 30.8° | 20.7° |
| H17 | N17 | C16 | H161 | 89.2° | 99.6° |
| H17 | N17 | C16 | H162 | 150.8° | 141.0° |
| C20 | C16 | H161 | H162 | 118.7° | 119.6° |
| C16 | C20 | C15 | H201 | 120.0° | 120.1° |
| C16 | C20 | C15 | H202 | 120.0° | 120.1° |
| C16 | C20 | H201 | H202 | 120.1° | 119.9° |
| C16 | C20 | C15 | H151 | 45.8° | 162.9° |
| C16 | C20 | C15 | H152 | 165.7° | 80.8° |
| H161 | C16 | C20 | C15 | 167.1° | 158.7° |
| H161 | C16 | C20 | H201 | 72.9° | 38.6° |
| H161 | C16 | C20 | H202 | 47.1° | 81.2° |
| H162 | C16 | C20 | C15 | 47.1° | 81.8° |
| H162 | C16 | C20 | H201 | 167.1° | 158.1° |
| H162 | C16 | C20 | H202 | 72.9° | 38.3° |
| C15 | C20 | H201 | H202 | 120.2° | 119.9° |
| C20 | C15 | H151 | H152 | 120.9° | 116.5° |
| H201 | C20 | C15 | H151 | 165.8° | 77.0° |
| H201 | C20 | C15 | H152 | 74.3° | 39.3° |
| H202 | C20 | C15 | H151 | 74.2° | 42.9° |
| H202 | C20 | C15 | H152 | 45.7° | 159.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C7 | H7 | 178.9° | 179.9° |
| C6 | C5 | C10 | C9 | 0.8° | 0.6° |
| C6 | C5 | C10 | C11 | 179.1° | 179.8° |
| C10 | C5 | C6 | C7 | 0.3° | 0.2° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.6° |
| C5 | C10 | C9 | C11 | 179.9° | 179.7° |
| C5 | C10 | C9 | C14 | 179.1° | 179.8° |
| C5 | C10 | C11 | C12 | 179.6° | 180.0° |
| C5 | C10 | C11 | H11 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.0° | 0.0° |
| C6 | C7 | C8 | H8 | 178.0° | 180.0° |
| H6 | C6 | C7 | C8 | 178.9° | 180.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.6° | 0.3° |
| C7 | C8 | C9 | C14 | 177.6° | 180.0° |
| H7 | C7 | C8 | C9 | 178.0° | 180.0° |
| H7 | C7 | C8 | H8 | 2.1° | 0.1° |
| C8 | C9 | C10 | C14 | 179.2° | 179.6° |
| C8 | C9 | C10 | C11 | 179.9° | 179.7° |
| C8 | C9 | C14 | N13 | 177.7° | 180.0° |
| C8 | C9 | C14 | H14 | 2.3° | 0.1° |
| H8 | C8 | C9 | C10 | 178.4° | 179.7° |
| H8 | C8 | C9 | C14 | 2.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.5° | 0.4° |
| C9 | C10 | C11 | H11 | 179.6° | 179.7° |
| C10 | C9 | C14 | N13 | 3.1° | 0.4° |
| C10 | C9 | C14 | H14 | 176.9° | 179.7° |
| C14 | C9 | C10 | C11 | 0.9° | 0.1° |
| C9 | C14 | N13 | H14 | 180.0° | 179.9° |
| C9 | C14 | N13 | C12 | 3.9° | 1.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.2° | 0.9° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C12 | N13 | C14 | 2.4° | 1.3° |
| C11 | C12 | N13 | H12 | 180.0° | 179.1° |
| H11 | C11 | C12 | N13 | 179.8° | 179.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C14 | N13 | C12 | H12 | 177.6° | 179.6° |
| H14 | C14 | N13 | C12 | 176.1° | 179.1° |
