MM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | S9 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| O7 | C8 | sing | 1.43Å | 1.34Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| S9 | O10 | doub | 1.42Å | 1.77Å | |
| S9 | O11 | doub | 1.42Å | 1.70Å | |
| S9 | N12 | sing | 1.66Å | 1.75Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | C18 | sing | 1.45Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C13 | C | sing | 1.51Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C14 | S15 | sing | 1.80Å | 1.80Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C20 | sing | 1.53Å | 1.51Å | |
| S15 | C16 | sing | 1.81Å | 1.80Å | |
| C16 | C17 | sing | 1.46Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C | NA | sing | 1.35Å | 1.33Å | |
| C | OB | doub | 1.21Å | 1.23Å | |
| NA | OA | sing | 1.42Å | 1.46Å | |
| NA | HNA | sing | 0.97Å | 1.02Å | |
| OA | HOA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 127.6° | 120.1° |
| C2 | C1 | S9 | 115.8° | 119.9° |
| C1 | C2 | C3 | 115.6° | 120.1° |
| C1 | C2 | H21 | 122.4° | 120.0° |
| C6 | C1 | S9 | 115.1° | 120.0° |
| C1 | C6 | C5 | 116.0° | 120.1° |
| C1 | C6 | H61 | 121.8° | 120.0° |
| C1 | S9 | O10 | 97.9° | 105.8° |
| C1 | S9 | O11 | 109.7° | 105.7° |
| C1 | S9 | N12 | 116.1° | 107.3° |
| C3 | C2 | H21 | 122.0° | 120.0° |
| C2 | C3 | C4 | 118.2° | 119.9° |
| C2 | C3 | H31 | 120.4° | 120.0° |
| C4 | C3 | H31 | 121.4° | 120.1° |
| C3 | C4 | C5 | 124.4° | 119.9° |
| C3 | C4 | O7 | 123.2° | 120.0° |
| C5 | C4 | O7 | 112.1° | 120.1° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | H51 | 121.0° | 120.0° |
| C4 | O7 | C8 | 118.7° | 106.8° |
| C6 | C5 | H51 | 120.8° | 120.0° |
| C5 | C6 | H61 | 122.2° | 120.0° |
| O7 | C8 | H81 | 118.6° | 109.5° |
| O7 | C8 | H82 | 108.9° | 109.5° |
| O7 | C8 | H83 | 108.9° | 109.4° |
| H81 | C8 | H82 | 108.9° | 109.5° |
| H81 | C8 | H83 | 109.0° | 109.4° |
| H82 | C8 | H83 | 101.2° | 109.5° |
| O10 | S9 | O11 | 109.7° | 125.4° |
| O10 | S9 | N12 | 106.1° | 105.8° |
| O11 | S9 | N12 | 115.7° | 105.8° |
| S9 | N12 | C13 | 126.7° | 119.3° |
| S9 | N12 | C18 | 106.9° | 119.3° |
| C13 | N12 | C18 | 114.1° | 121.3° |
| N12 | C13 | C14 | 110.0° | 115.4° |
| N12 | C13 | C | 116.7° | 108.4° |
| N12 | C13 | H131 | 105.6° | 108.2° |
| N12 | C18 | C17 | 111.2° | 109.9° |
| N12 | C18 | H181 | 111.5° | 109.4° |
| N12 | C18 | H182 | 111.5° | 109.4° |
| C14 | C13 | C | 114.0° | 108.2° |
| C14 | C13 | H131 | 108.8° | 108.2° |
| C13 | C14 | S15 | 102.2° | 110.5° |
| C13 | C14 | C19 | 108.4° | 109.3° |
| C13 | C14 | C20 | 131.5° | 109.1° |
| C | C13 | H131 | 100.7° | 108.2° |
| C13 | C | NA | 119.3° | 120.0° |
| C13 | C | OB | 121.7° | 120.0° |
| S15 | C14 | C19 | 100.2° | 109.3° |
| S15 | C14 | C20 | 88.1° | 109.3° |
| C14 | S15 | C16 | 109.6° | 100.2° |
| C19 | C14 | C20 | 116.2° | 109.3° |
| C14 | C19 | H191 | 108.4° | 109.5° |
| C14 | C19 | H192 | 112.6° | 109.5° |
| C14 | C19 | H193 | 112.6° | 109.5° |
| C14 | C20 | H201 | 131.5° | 109.5° |
| C14 | C20 | H202 | 104.6° | 109.5° |
| C14 | C20 | H203 | 104.6° | 109.5° |
| S15 | C16 | C17 | 111.8° | 114.4° |
| S15 | C16 | H161 | 111.3° | 108.5° |
| S15 | C16 | H162 | 111.3° | 108.5° |
| C17 | C16 | H161 | 111.4° | 108.6° |
| C17 | C16 | H162 | 111.4° | 108.5° |
| C16 | C17 | C18 | 111.0° | 112.5° |
| C16 | C17 | H171 | 111.6° | 108.8° |
| C16 | C17 | H172 | 111.6° | 108.8° |
| H161 | C16 | H162 | 99.0° | 108.3° |
| C18 | C17 | H171 | 111.6° | 108.9° |
| C18 | C17 | H172 | 111.7° | 108.9° |
| C17 | C18 | H181 | 111.6° | 109.4° |
| C17 | C18 | H182 | 111.6° | 109.4° |
| H171 | C17 | H172 | 98.8° | 108.8° |
| H181 | C18 | H182 | 98.9° | 109.3° |
| H191 | C19 | H192 | 112.6° | 109.5° |
| H191 | C19 | H193 | 112.6° | 109.5° |
| H192 | C19 | H193 | 97.9° | 109.4° |
| H201 | C20 | H202 | 104.6° | 109.4° |
| H201 | C20 | H203 | 104.5° | 109.5° |
| H202 | C20 | H203 | 104.3° | 109.4° |
| NA | C | OB | 119.0° | 120.0° |
| C | NA | OA | 109.5° | 120.0° |
| C | NA | HNA | 121.4° | 119.9° |
| OA | NA | HNA | 129.1° | 120.0° |
| NA | OA | HOA | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S9 | 165.2° | 179.9° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H31 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.0° | 0.3° |
| C2 | C1 | C6 | H61 | 178.1° | 179.9° |
| C2 | C1 | S9 | O10 | 31.0° | 157.4° |
| C2 | C1 | S9 | O11 | 145.3° | 22.6° |
| C2 | C1 | S9 | N12 | 81.3° | 90.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.0° |
| C6 | C1 | C2 | H21 | 178.1° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.6° |
| C1 | C6 | C5 | H61 | 180.0° | 179.7° |
| C1 | C6 | C5 | H51 | 178.9° | 180.0° |
| C6 | C1 | S9 | O10 | 136.0° | 22.6° |
| C6 | C1 | S9 | O11 | 21.7° | 157.3° |
| C6 | C1 | S9 | N12 | 111.7° | 90.0° |
| S9 | C1 | C2 | C3 | 163.1° | 180.0° |
| S9 | C1 | C2 | H21 | 16.8° | 0.0° |
| S9 | C1 | C6 | C5 | 163.2° | 179.7° |
| S9 | C1 | C6 | H61 | 16.8° | 0.0° |
| C1 | S9 | O10 | O11 | 114.2° | 123.1° |
| C1 | S9 | O10 | N12 | 120.1° | 113.7° |
| C1 | S9 | O11 | N12 | 133.6° | 113.7° |
| C1 | S9 | N12 | C13 | 52.4° | 90.3° |
| C1 | S9 | N12 | C18 | 86.9° | 90.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C2 | C3 | C4 | O7 | 171.5° | 179.9° |
| H21 | C2 | C3 | C4 | 178.9° | 179.9° |
| H21 | C2 | C3 | H31 | 1.1° | 0.0° |
| C3 | C4 | C5 | O7 | 172.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H51 | 179.4° | 179.9° |
| C3 | C4 | O7 | C8 | 5.0° | 179.9° |
| H31 | C3 | C4 | C5 | 179.4° | 179.7° |
| H31 | C3 | C4 | O7 | 8.5° | 0.1° |
| C4 | C5 | C6 | H51 | 180.0° | 179.4° |
| C4 | C5 | C6 | H61 | 178.9° | 179.7° |
| C5 | C4 | O7 | C8 | 178.0° | 0.2° |
| O7 | C4 | C5 | C6 | 172.3° | 179.6° |
| O7 | C4 | C5 | H51 | 7.7° | 0.2° |
| C4 | O7 | C8 | H81 | 180.0° | 179.9° |
| C4 | O7 | C8 | H82 | 54.8° | 60.1° |
| C4 | O7 | C8 | H83 | 54.7° | 60.0° |
| H51 | C5 | C6 | H61 | 1.1° | 0.3° |
| O7 | C8 | H81 | H82 | 125.2° | 120.0° |
| O7 | C8 | H81 | H83 | 125.2° | 119.9° |
| O7 | C8 | H82 | H83 | 114.6° | 120.0° |
| H81 | C8 | H82 | H83 | 114.7° | 120.0° |
| O10 | S9 | O11 | N12 | 120.0° | 123.2° |
| O10 | S9 | N12 | C13 | 159.9° | 157.1° |
| O10 | S9 | N12 | C18 | 20.5° | 22.5° |
| O11 | S9 | N12 | C13 | 78.2° | 22.3° |
| O11 | S9 | N12 | C18 | 142.5° | 157.4° |
| S9 | N12 | C13 | C18 | 136.9° | 179.6° |
| S9 | N12 | C13 | C14 | 111.2° | 136.2° |
| S9 | N12 | C13 | C | 20.7° | 102.3° |
| S9 | N12 | C13 | H131 | 131.6° | 14.9° |
| S9 | N12 | C18 | C17 | 119.1° | 83.8° |
| S9 | N12 | C18 | H181 | 115.6° | 36.3° |
| S9 | N12 | C18 | H182 | 6.1° | 156.1° |
| N12 | C13 | C14 | C | 133.3° | 121.6° |
| N12 | C13 | C14 | H131 | 115.2° | 121.4° |
| N12 | C13 | C | H131 | 113.7° | 117.2° |
| N12 | C13 | C14 | S15 | 25.8° | 43.0° |
| N12 | C13 | C14 | C19 | 131.0° | 163.3° |
| N12 | C13 | C14 | C20 | 72.7° | 77.2° |
| C13 | N12 | C18 | C17 | 95.7° | 96.5° |
| C13 | N12 | C18 | H181 | 29.5° | 143.3° |
| C13 | N12 | C18 | H182 | 139.0° | 23.6° |
| N12 | C13 | C | NA | 102.3° | 144.2° |
| N12 | C13 | C | OB | 79.2° | 35.8° |
| C18 | N12 | C13 | C14 | 111.9° | 44.1° |
| C18 | N12 | C13 | C | 116.2° | 77.4° |
| C18 | N12 | C13 | H131 | 5.4° | 165.5° |
| N12 | C18 | C17 | C16 | 48.9° | 76.9° |
| N12 | C18 | C17 | H181 | 125.2° | 120.2° |
| N12 | C18 | C17 | H182 | 125.2° | 120.1° |
| N12 | C18 | C17 | H171 | 76.4° | 43.9° |
| N12 | C18 | C17 | H172 | 174.1° | 162.4° |
| N12 | C18 | H181 | H182 | 117.4° | 119.8° |
| C14 | C13 | C | H131 | 116.3° | 117.0° |
| C13 | C14 | S15 | C19 | 111.5° | 120.4° |
| C13 | C14 | S15 | C20 | 132.2° | 120.1° |
| C13 | C14 | C19 | C20 | 160.4° | 119.3° |
| C13 | C14 | S15 | C16 | 52.5° | 85.1° |
| C13 | C14 | C19 | H191 | 180.0° | 178.9° |
| C13 | C14 | C19 | H192 | 54.7° | 58.9° |
| C13 | C14 | C19 | H193 | 54.8° | 61.0° |
| C13 | C14 | C20 | H201 | 180.0° | 64.5° |
| C13 | C14 | C20 | H202 | 54.7° | 55.5° |
| C13 | C14 | C20 | H203 | 54.7° | 175.4° |
| C14 | C13 | C | NA | 27.7° | 90.0° |
| C14 | C13 | C | OB | 150.8° | 90.0° |
| C | C13 | C14 | S15 | 159.1° | 164.6° |
| C | C13 | C14 | C19 | 95.7° | 75.0° |
| C | C13 | C14 | C20 | 60.6° | 44.4° |
| C13 | C | NA | OB | 178.5° | 179.9° |
| C13 | C | NA | OA | 177.4° | 179.9° |
| C13 | C | NA | HNA | 2.6° | 0.0° |
| H131 | C13 | C14 | S15 | 89.4° | 78.4° |
| H131 | C13 | C14 | C19 | 15.8° | 42.0° |
| H131 | C13 | C14 | C20 | 172.1° | 161.4° |
| H131 | C13 | C | NA | 144.0° | 27.0° |
| H131 | C13 | C | OB | 34.5° | 153.0° |
| S15 | C14 | C19 | C20 | 93.0° | 119.6° |
| C14 | S15 | C16 | C17 | 96.3° | 78.0° |
| C14 | S15 | C16 | H161 | 138.4° | 160.6° |
| C14 | S15 | C16 | H162 | 29.0° | 43.2° |
| S15 | C14 | C19 | H191 | 73.4° | 60.0° |
| S15 | C14 | C19 | H192 | 161.4° | 180.0° |
| S15 | C14 | C19 | H193 | 51.9° | 60.1° |
| S15 | C14 | C20 | H201 | 75.3° | 56.4° |
| S15 | C14 | C20 | H202 | 50.0° | 176.4° |
| S15 | C14 | C20 | H203 | 159.5° | 63.6° |
| C19 | C14 | S15 | C16 | 59.0° | 154.5° |
| C14 | C19 | H191 | H192 | 125.2° | 120.0° |
| C14 | C19 | H191 | H193 | 125.3° | 120.0° |
| C14 | C19 | H192 | H193 | 118.6° | 120.0° |
| C19 | C14 | C20 | H201 | 25.1° | 176.0° |
| C19 | C14 | C20 | H202 | 150.5° | 64.0° |
| C19 | C14 | C20 | H203 | 100.1° | 56.0° |
| C20 | C14 | S15 | C16 | 175.3° | 35.0° |
| C20 | C14 | C19 | H191 | 19.6° | 59.6° |
| C20 | C14 | C19 | H192 | 105.6° | 60.4° |
| C20 | C14 | C19 | H193 | 144.9° | 179.6° |
| C14 | C20 | H201 | H202 | 125.4° | 120.0° |
| C14 | C20 | H201 | H203 | 125.3° | 120.1° |
| C14 | C20 | H202 | H203 | 109.6° | 120.0° |
| S15 | C16 | C17 | H161 | 125.2° | 121.3° |
| S15 | C16 | C17 | H162 | 125.2° | 121.2° |
| S15 | C16 | H161 | H162 | 117.2° | 117.5° |
| S15 | C16 | C17 | C18 | 62.5° | 66.6° |
| S15 | C16 | C17 | H171 | 62.7° | 54.2° |
| S15 | C16 | C17 | H172 | 172.2° | 172.5° |
| C17 | C16 | H161 | H162 | 117.3° | 117.6° |
| C16 | C17 | C18 | H171 | 125.2° | 120.8° |
| C16 | C17 | C18 | H172 | 125.2° | 120.8° |
| C16 | C17 | H171 | H172 | 117.5° | 118.4° |
| C16 | C17 | C18 | H181 | 76.4° | 163.0° |
| C16 | C17 | C18 | H182 | 174.1° | 43.3° |
| H161 | C16 | C17 | C18 | 172.2° | 172.0° |
| H161 | C16 | C17 | H171 | 62.5° | 67.2° |
| H161 | C16 | C17 | H172 | 46.9° | 51.2° |
| H162 | C16 | C17 | C18 | 62.7° | 54.6° |
| H162 | C16 | C17 | H171 | 172.0° | 175.4° |
| H162 | C16 | C17 | H172 | 62.6° | 66.3° |
| C18 | C17 | H171 | H172 | 117.6° | 118.6° |
| C17 | C18 | H181 | H182 | 117.5° | 119.7° |
| H171 | C17 | C18 | H181 | 158.4° | 76.3° |
| H171 | C17 | C18 | H182 | 48.9° | 164.0° |
| H172 | C17 | C18 | H181 | 48.9° | 42.2° |
| H172 | C17 | C18 | H182 | 60.7° | 77.5° |
| H191 | C19 | H192 | H193 | 118.5° | 120.0° |
| H201 | C20 | H202 | H203 | 109.5° | 120.0° |
| C | NA | OA | HNA | 180.0° | 180.0° |
| C | NA | OA | HOA | 180.0° | 180.0° |
| OB | C | NA | OA | 4.1° | 0.0° |
| OB | C | NA | HNA | 175.9° | 180.0° |
| HNA | NA | OA | HOA | 0.1° | 0.1° |
