JMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S07 | C06 | sing | 1.76Å | 1.84Å | Aromatic |
| S07 | C03 | sing | 1.76Å | 1.92Å | Aromatic |
| N08 | C06 | sing | 1.39Å | 1.42Å | |
| N08 | C09 | sing | 1.35Å | 1.45Å | |
| C06 | N05 | doub | 1.30Å | 1.33Å | Aromatic |
| S02 | C03 | sing | 1.76Å | 2.03Å | |
| S02 | C01 | sing | 1.81Å | 1.79Å | |
| C03 | N04 | doub | 1.30Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
| C09 | C11 | sing | 1.47Å | 1.47Å | |
| C09 | O10 | doub | 1.22Å | 1.23Å | |
| C11 | O15 | sing | 1.35Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.39Å | Aromatic |
| N05 | N04 | sing | 1.38Å | 1.26Å | Aromatic |
| O15 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | S07 | C03 | 89.8° | 90.4° |
| S07 | C06 | N08 | 132.9° | 125.4° |
| S07 | C06 | N05 | 103.8° | 109.3° |
| S07 | C03 | S02 | 131.3° | 125.4° |
| S07 | C03 | N04 | 103.0° | 109.1° |
| C06 | N08 | C09 | 121.1° | 120.0° |
| N08 | C06 | N05 | 123.3° | 125.3° |
| C06 | N08 | H081 | 119.5° | 120.0° |
| N08 | C09 | C11 | 138.0° | 120.0° |
| N08 | C09 | O10 | 111.0° | 120.0° |
| C09 | N08 | H081 | 119.5° | 120.0° |
| C06 | N05 | N04 | 123.2° | 115.6° |
| C03 | S02 | C01 | 104.2° | 103.0° |
| S02 | C03 | N04 | 125.7° | 125.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.4° |
| C03 | N04 | N05 | 120.1° | 115.7° |
| C11 | C12 | C13 | 108.7° | 106.7° |
| C12 | C11 | C09 | 133.0° | 126.0° |
| C12 | C11 | O15 | 105.6° | 108.0° |
| C11 | C12 | H121 | 125.7° | 126.6° |
| C12 | C13 | C14 | 106.7° | 107.1° |
| C12 | C13 | H131 | 126.7° | 126.5° |
| C13 | C12 | H121 | 125.6° | 126.6° |
| C11 | C09 | O10 | 110.7° | 120.0° |
| C09 | C11 | O15 | 121.2° | 126.0° |
| C11 | O15 | C14 | 111.9° | 109.4° |
| C13 | C14 | O15 | 107.0° | 108.8° |
| C14 | C13 | H131 | 126.7° | 126.4° |
| C13 | C14 | H141 | 126.5° | 125.7° |
| O15 | C14 | H141 | 126.5° | 125.6° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S07 | C06 | N08 | N05 | 179.7° | 179.7° |
| S07 | C06 | N08 | C09 | 147.7° | 179.7° |
| C06 | S07 | C03 | S02 | 179.3° | 179.9° |
| C06 | S07 | C03 | N04 | 0.0° | 0.3° |
| S07 | C06 | N05 | N04 | 3.3° | 0.3° |
| S07 | C06 | N08 | H081 | 32.3° | 0.3° |
| C03 | S07 | C06 | N08 | 178.3° | 179.9° |
| C03 | S07 | C06 | N05 | 1.5° | 0.3° |
| S07 | C03 | S02 | N04 | 179.2° | 179.8° |
| S07 | C03 | S02 | C01 | 147.8° | 179.7° |
| S07 | C03 | N04 | N05 | 1.9° | 0.2° |
| C06 | N08 | C09 | H081 | 180.0° | 180.0° |
| C06 | N08 | C09 | C11 | 175.6° | 180.0° |
| C06 | N08 | C09 | O10 | 1.8° | 0.0° |
| N08 | C06 | N05 | N04 | 176.5° | 180.0° |
| C09 | N08 | C06 | N05 | 32.1° | 0.0° |
| N08 | C09 | C11 | C12 | 2.7° | 179.5° |
| N08 | C09 | C11 | O10 | 173.8° | 180.0° |
| N08 | C09 | C11 | O15 | 171.5° | 0.0° |
| C06 | N05 | N04 | C03 | 3.8° | 0.0° |
| N05 | C06 | N08 | H081 | 147.9° | 180.0° |
| S02 | C03 | N04 | N05 | 178.7° | 180.0° |
| C03 | S02 | C01 | H013 | 180.0° | 180.0° |
| C03 | S02 | C01 | H011 | 60.0° | 60.0° |
| C03 | S02 | C01 | H012 | 60.0° | 60.0° |
| C01 | S02 | C03 | N04 | 31.4° | 0.0° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S02 | C01 | H013 | H012 | 120.0° | 119.9° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C09 | O15 | 174.1° | 179.5° |
| C12 | C11 | C09 | O10 | 176.5° | 0.5° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | O15 | C14 | 2.1° | 0.4° |
| C11 | C12 | C13 | H131 | 179.8° | 179.6° |
| C13 | C12 | C11 | C09 | 176.1° | 179.8° |
| C13 | C12 | C11 | O15 | 1.3° | 0.3° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | O15 | 1.1° | 0.2° |
| C12 | C13 | C14 | H141 | 178.9° | 179.8° |
| C09 | C11 | O15 | C14 | 177.6° | 180.0° |
| C11 | C09 | N08 | H081 | 4.4° | 0.0° |
| C09 | C11 | C12 | H121 | 3.9° | 0.2° |
| O10 | C09 | C11 | O15 | 2.4° | 180.0° |
| O10 | C09 | N08 | H081 | 178.2° | 180.0° |
| C11 | O15 | C14 | C13 | 2.0° | 0.4° |
| O15 | C11 | C12 | H121 | 178.7° | 179.8° |
| C11 | O15 | C14 | H141 | 178.0° | 179.6° |
| C13 | C14 | O15 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| O15 | C14 | C13 | H131 | 178.9° | 179.9° |
| H131 | C13 | C12 | H121 | 0.2° | 0.3° |
| H131 | C13 | C14 | H141 | 1.1° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |






