MPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.75Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N10 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | C16 | sing | 1.35Å | 1.38Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | S25 | doub | 1.71Å | 1.73Å | |
| C16 | N17 | sing | 1.35Å | 1.38Å | |
| N17 | N18 | sing | 1.37Å | 1.51Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | C23 | sing | 1.47Å | 1.51Å | |
| N18 | C19 | sing | 1.47Å | 1.38Å | |
| C23 | C22 | sing | 1.53Å | 1.57Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C22 | N21 | sing | 1.47Å | 1.49Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N21 | C24 | sing | 1.47Å | 1.48Å | |
| N21 | C20 | sing | 1.47Å | 1.50Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| S7 | N15 | sing | 1.66Å | 1.49Å | |
| S7 | O14 | doub | 1.42Å | 1.46Å | |
| S7 | O13 | doub | 1.42Å | 1.49Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | S7 | 115.8° | 119.9° |
| C1 | C2 | C3 | 113.6° | 120.1° |
| C1 | C2 | H2 | 123.2° | 120.0° |
| C6 | C1 | S7 | 123.7° | 119.9° |
| C1 | C6 | C5 | 123.4° | 120.1° |
| C1 | C6 | H6 | 118.3° | 119.9° |
| C1 | S7 | N15 | 106.5° | 107.4° |
| C1 | S7 | O14 | 105.3° | 105.7° |
| C1 | S7 | O13 | 105.2° | 105.8° |
| C3 | C2 | H2 | 123.2° | 119.9° |
| C2 | C3 | C4 | 127.9° | 119.9° |
| C2 | C3 | H3 | 116.1° | 120.1° |
| C4 | C3 | H3 | 116.0° | 120.0° |
| C3 | C4 | C5 | 117.0° | 119.9° |
| C3 | C4 | N10 | 127.9° | 120.1° |
| C5 | C4 | N10 | 115.1° | 120.1° |
| C4 | C5 | C6 | 117.6° | 119.9° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| C4 | N10 | C16 | 128.0° | 120.0° |
| C4 | N10 | H10 | 116.0° | 120.0° |
| C6 | C5 | H5 | 121.2° | 120.1° |
| C5 | C6 | H6 | 118.3° | 120.0° |
| C16 | N10 | H10 | 116.0° | 120.0° |
| N10 | C16 | S25 | 126.8° | 120.0° |
| N10 | C16 | N17 | 114.4° | 120.0° |
| S25 | C16 | N17 | 118.8° | 120.0° |
| C16 | N17 | N18 | 115.3° | 120.0° |
| C16 | N17 | H17 | 122.3° | 120.0° |
| N18 | N17 | H17 | 122.4° | 120.0° |
| N17 | N18 | C23 | 106.3° | 106.7° |
| N17 | N18 | C19 | 109.8° | 106.7° |
| C23 | N18 | C19 | 115.1° | 106.8° |
| N18 | C23 | C22 | 108.3° | 109.6° |
| N18 | C23 | H231 | 110.1° | 109.4° |
| N18 | C23 | H232 | 109.9° | 109.5° |
| N18 | C19 | C20 | 112.8° | 109.7° |
| N18 | C19 | H191 | 107.7° | 109.5° |
| N18 | C19 | H192 | 108.4° | 109.5° |
| C22 | C23 | H231 | 110.1° | 109.4° |
| C22 | C23 | H232 | 109.9° | 109.5° |
| C23 | C22 | N21 | 106.5° | 109.6° |
| C23 | C22 | H221 | 111.1° | 109.4° |
| C23 | C22 | H222 | 110.5° | 109.4° |
| H231 | C23 | H232 | 108.6° | 109.4° |
| N21 | C22 | H221 | 111.2° | 109.5° |
| N21 | C22 | H222 | 110.5° | 109.4° |
| C22 | N21 | C24 | 108.8° | 106.7° |
| C22 | N21 | C20 | 112.0° | 106.8° |
| H221 | C22 | H222 | 107.2° | 109.5° |
| C24 | N21 | C20 | 108.5° | 106.7° |
| N21 | C24 | H241 | 109.5° | 109.5° |
| N21 | C24 | H242 | 109.5° | 109.5° |
| N21 | C24 | H243 | 109.5° | 109.5° |
| N21 | C20 | C19 | 111.3° | 109.6° |
| N21 | C20 | H201 | 108.5° | 109.4° |
| N21 | C20 | H202 | 108.9° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.4° | 109.4° |
| C19 | C20 | H201 | 108.5° | 109.5° |
| C19 | C20 | H202 | 108.9° | 109.5° |
| C20 | C19 | H191 | 107.6° | 109.4° |
| C20 | C19 | H192 | 108.4° | 109.4° |
| H201 | C20 | H202 | 110.9° | 109.4° |
| H191 | C19 | H192 | 112.1° | 109.4° |
| N15 | S7 | O14 | 111.5° | 105.8° |
| N15 | S7 | O13 | 111.9° | 105.8° |
| S7 | N15 | H151 | 109.5° | 120.0° |
| S7 | N15 | H152 | 109.5° | 120.0° |
| O14 | S7 | O13 | 115.7° | 125.4° |
| H151 | N15 | H152 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S7 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C1 | S7 | N15 | 141.1° | 90.0° |
| C2 | C1 | S7 | O14 | 22.6° | 22.6° |
| C2 | C1 | S7 | O13 | 100.0° | 157.4° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | S7 | N15 | 39.2° | 90.0° |
| C6 | C1 | S7 | O14 | 157.7° | 157.4° |
| C6 | C1 | S7 | O13 | 79.6° | 22.7° |
| S7 | C1 | C2 | C3 | 179.9° | 179.7° |
| S7 | C1 | C2 | H2 | 0.1° | 0.0° |
| S7 | C1 | C6 | C5 | 179.8° | 180.0° |
| S7 | C1 | C6 | H6 | 0.2° | 0.1° |
| C1 | S7 | N15 | O14 | 114.3° | 112.6° |
| C1 | S7 | N15 | O13 | 114.4° | 112.6° |
| C1 | S7 | O14 | O13 | 115.7° | 123.1° |
| C1 | S7 | N15 | H151 | 89.9° | 0.0° |
| C1 | S7 | N15 | H152 | 30.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | N10 | 179.8° | 179.7° |
| H2 | C2 | C3 | C4 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 0.1° | 0.3° |
| C3 | C4 | C5 | N10 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C3 | C4 | N10 | C16 | 24.5° | 4.4° |
| C3 | C4 | N10 | H10 | 155.5° | 175.6° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | N10 | 0.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | N10 | C16 | 155.8° | 175.8° |
| C5 | C4 | N10 | H10 | 24.2° | 4.2° |
| N10 | C4 | C5 | C6 | 179.5° | 180.0° |
| N10 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | N10 | C16 | H10 | 180.0° | 180.0° |
| C4 | N10 | C16 | S25 | 0.9° | 102.7° |
| C4 | N10 | C16 | N17 | 179.1° | 77.3° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| N10 | C16 | S25 | N17 | 179.9° | 180.0° |
| N10 | C16 | N17 | N18 | 0.6° | 5.4° |
| N10 | C16 | N17 | H17 | 179.4° | 174.6° |
| H10 | N10 | C16 | S25 | 179.1° | 77.4° |
| H10 | N10 | C16 | N17 | 0.9° | 102.6° |
| S25 | C16 | N17 | N18 | 179.5° | 174.6° |
| S25 | C16 | N17 | H17 | 0.5° | 5.4° |
| C16 | N17 | N18 | H17 | 180.0° | 180.0° |
| C16 | N17 | N18 | C23 | 119.9° | 125.8° |
| C16 | N17 | N18 | C19 | 115.0° | 120.2° |
| N17 | N18 | C23 | C19 | 121.7° | 113.8° |
| N17 | N18 | C23 | C22 | 179.6° | 175.1° |
| N17 | N18 | C23 | H231 | 59.2° | 64.9° |
| N17 | N18 | C23 | H232 | 60.4° | 55.0° |
| N17 | N18 | C19 | C20 | 171.8° | 175.1° |
| N17 | N18 | C19 | H191 | 53.2° | 64.9° |
| N17 | N18 | C19 | H192 | 68.2° | 55.0° |
| H17 | N17 | N18 | C23 | 60.1° | 54.2° |
| H17 | N17 | N18 | C19 | 64.9° | 59.8° |
| N18 | C23 | C22 | H231 | 120.5° | 120.0° |
| N18 | C23 | C22 | H232 | 120.0° | 120.1° |
| N18 | C23 | H231 | H232 | 120.3° | 119.9° |
| N18 | C23 | C22 | N21 | 59.9° | 63.0° |
| N18 | C23 | C22 | H221 | 61.2° | 57.1° |
| N18 | C23 | C22 | H222 | 179.9° | 177.0° |
| C23 | N18 | C19 | C20 | 52.0° | 61.2° |
| C23 | N18 | C19 | H191 | 66.6° | 178.7° |
| C23 | N18 | C19 | H192 | 172.0° | 58.8° |
| C19 | N18 | C23 | C22 | 58.7° | 61.3° |
| C19 | N18 | C23 | H231 | 179.1° | 178.7° |
| C19 | N18 | C23 | H232 | 61.3° | 58.8° |
| N18 | C19 | C20 | N21 | 48.4° | 63.0° |
| N18 | C19 | C20 | H191 | 118.6° | 120.1° |
| N18 | C19 | C20 | H192 | 120.0° | 120.1° |
| N18 | C19 | C20 | H201 | 70.9° | 177.0° |
| N18 | C19 | C20 | H202 | 168.4° | 57.1° |
| N18 | C19 | H191 | H192 | 119.1° | 120.0° |
| C22 | C23 | H231 | H232 | 120.3° | 119.9° |
| C23 | C22 | N21 | H221 | 121.2° | 120.1° |
| C23 | C22 | N21 | H222 | 120.0° | 120.0° |
| C23 | C22 | H221 | H222 | 120.8° | 119.9° |
| C23 | C22 | N21 | C24 | 179.4° | 175.1° |
| C23 | C22 | N21 | C20 | 60.6° | 61.3° |
| H231 | C23 | C22 | N21 | 179.6° | 177.0° |
| H231 | C23 | C22 | H221 | 59.2° | 62.9° |
| H231 | C23 | C22 | H222 | 59.6° | 57.0° |
| H232 | C23 | C22 | N21 | 60.1° | 57.1° |
| H232 | C23 | C22 | H221 | 178.8° | 177.2° |
| H232 | C23 | C22 | H222 | 59.9° | 62.9° |
| N21 | C22 | H221 | H222 | 120.8° | 119.9° |
| C22 | N21 | C24 | C20 | 122.2° | 113.9° |
| C22 | N21 | C24 | H241 | 64.8° | 60.0° |
| C22 | N21 | C24 | H242 | 55.3° | 180.0° |
| C22 | N21 | C24 | H243 | 175.2° | 60.1° |
| C22 | N21 | C20 | C19 | 54.4° | 61.2° |
| C22 | N21 | C20 | H201 | 64.9° | 178.7° |
| C22 | N21 | C20 | H202 | 174.4° | 58.8° |
| H221 | C22 | N21 | C24 | 59.5° | 55.0° |
| H221 | C22 | N21 | C20 | 60.5° | 58.8° |
| H222 | C22 | N21 | C24 | 59.4° | 65.0° |
| H222 | C22 | N21 | C20 | 179.4° | 178.8° |
| N21 | C24 | H241 | H242 | 120.0° | 120.0° |
| N21 | C24 | H241 | H243 | 120.0° | 120.0° |
| N21 | C24 | H242 | H243 | 120.0° | 119.9° |
| C24 | N21 | C20 | C19 | 174.5° | 175.0° |
| C24 | N21 | C20 | H201 | 55.3° | 64.9° |
| C24 | N21 | C20 | H202 | 65.5° | 55.0° |
| C20 | N21 | C24 | H241 | 57.4° | 54.0° |
| C20 | N21 | C24 | H242 | 177.4° | 66.1° |
| C20 | N21 | C24 | H243 | 62.6° | 174.0° |
| N21 | C20 | C19 | H201 | 119.3° | 120.0° |
| N21 | C20 | C19 | H202 | 120.0° | 120.1° |
| N21 | C20 | H201 | H202 | 119.5° | 119.9° |
| N21 | C20 | C19 | H191 | 70.2° | 177.0° |
| N21 | C20 | C19 | H192 | 168.4° | 57.2° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 119.5° | 119.9° |
| C20 | C19 | H191 | H192 | 119.1° | 119.8° |
| H201 | C20 | C19 | H191 | 170.5° | 56.9° |
| H201 | C20 | C19 | H192 | 49.1° | 62.9° |
| H202 | C20 | C19 | H191 | 49.8° | 63.0° |
| H202 | C20 | C19 | H192 | 71.6° | 177.2° |
| N15 | S7 | O14 | O13 | 129.3° | 123.2° |
| S7 | N15 | H151 | H152 | 120.0° | 179.9° |
| O14 | S7 | N15 | H151 | 155.7° | 112.5° |
| O14 | S7 | N15 | H152 | 84.3° | 67.4° |
| O13 | S7 | N15 | H151 | 24.5° | 112.7° |
| O13 | S7 | N15 | H152 | 144.5° | 67.4° |
