MJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C6 | sing | 1.51Å | 1.46Å | |
| C7 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.67Å | Aromatic |
| C8 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.69Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| N1 | C3 | sing | 1.47Å | 1.55Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C6 | C7 | 127.8° | 125.2° |
| C9 | C6 | S1 | 121.1° | 125.2° |
| C6 | C9 | H14 | 109.5° | 109.5° |
| C6 | C9 | H15 | 109.5° | 109.6° |
| C6 | C9 | H16 | 109.5° | 109.4° |
| C6 | C7 | C8 | 112.4° | 114.9° |
| C7 | C6 | S1 | 111.1° | 109.6° |
| C6 | C7 | H5 | 123.8° | 122.5° |
| C7 | C8 | C5 | 112.1° | 114.9° |
| C8 | C7 | H5 | 123.8° | 122.5° |
| C7 | C8 | H6 | 124.0° | 122.5° |
| C6 | S1 | C5 | 94.1° | 91.0° |
| C8 | C5 | S1 | 110.2° | 109.6° |
| C8 | C5 | C4 | 131.8° | 125.2° |
| C5 | C8 | H6 | 123.9° | 122.6° |
| S1 | C5 | C4 | 117.9° | 125.2° |
| C5 | C4 | N1 | 113.3° | 109.5° |
| C5 | C4 | H3 | 108.5° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| C4 | N1 | C3 | 111.7° | 111.0° |
| C4 | N1 | H1 | 108.9° | 111.0° |
| N1 | C4 | H3 | 108.5° | 109.4° |
| N1 | C4 | H4 | 108.5° | 109.5° |
| O1 | C2 | C3 | 108.9° | 109.4° |
| O1 | C2 | C1 | 110.9° | 109.5° |
| O1 | C2 | H10 | 110.6° | 109.5° |
| C2 | O1 | H13 | 109.5° | 114.0° |
| C3 | C2 | C1 | 109.8° | 109.5° |
| C2 | C3 | N1 | 112.5° | 109.5° |
| C3 | C2 | H10 | 107.7° | 109.4° |
| C2 | C3 | H11 | 108.7° | 109.4° |
| C2 | C3 | H12 | 108.7° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.9° | 109.5° |
| C3 | N1 | H1 | 108.9° | 111.0° |
| N1 | C3 | H11 | 108.7° | 109.5° |
| N1 | C3 | H12 | 108.7° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.4° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C6 | C7 | S1 | 178.5° | 180.0° |
| C9 | C6 | C7 | C8 | 178.2° | 180.0° |
| C9 | C6 | S1 | C5 | 178.3° | 179.9° |
| C9 | C6 | C7 | H5 | 1.8° | 0.1° |
| C6 | C9 | H14 | H15 | 120.0° | 120.1° |
| C6 | C9 | H14 | H16 | 120.0° | 119.9° |
| C6 | C9 | H15 | H16 | 120.0° | 120.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C5 | 0.2° | 0.1° |
| C7 | C6 | S1 | C5 | 0.3° | 0.1° |
| C6 | C7 | C8 | H6 | 179.8° | 179.9° |
| C7 | C6 | C9 | H14 | 178.4° | 179.8° |
| C7 | C6 | C9 | H15 | 58.4° | 60.1° |
| C7 | C6 | C9 | H16 | 61.6° | 59.9° |
| C8 | C7 | C6 | S1 | 0.3° | 0.0° |
| C7 | C8 | C5 | H6 | 180.0° | 180.0° |
| C7 | C8 | C5 | S1 | 0.0° | 0.2° |
| C7 | C8 | C5 | C4 | 178.5° | 180.0° |
| C6 | S1 | C5 | C8 | 0.2° | 0.2° |
| C6 | S1 | C5 | C4 | 178.9° | 180.0° |
| S1 | C6 | C7 | H5 | 179.7° | 180.0° |
| S1 | C6 | C9 | H14 | 0.0° | 0.1° |
| S1 | C6 | C9 | H15 | 120.0° | 119.9° |
| S1 | C6 | C9 | H16 | 120.0° | 120.1° |
| C8 | C5 | S1 | C4 | 178.7° | 179.8° |
| C8 | C5 | C4 | N1 | 82.3° | 90.0° |
| C8 | C5 | C4 | H3 | 157.2° | 30.0° |
| C8 | C5 | C4 | H4 | 38.3° | 150.0° |
| C5 | C8 | C7 | H5 | 179.8° | 179.8° |
| S1 | C5 | C4 | N1 | 99.3° | 90.3° |
| S1 | C5 | C4 | H3 | 21.2° | 149.7° |
| S1 | C5 | C4 | H4 | 140.1° | 29.8° |
| S1 | C5 | C8 | H6 | 180.0° | 179.8° |
| C5 | C4 | N1 | H3 | 120.6° | 120.0° |
| C5 | C4 | N1 | H4 | 120.6° | 120.0° |
| C5 | C4 | N1 | C3 | 113.9° | 180.0° |
| C5 | C4 | N1 | H1 | 6.4° | 56.1° |
| C5 | C4 | H3 | H4 | 118.2° | 120.0° |
| C4 | C5 | C8 | H6 | 1.5° | 0.0° |
| C4 | N1 | C3 | C2 | 62.6° | 180.0° |
| C4 | N1 | C3 | H1 | 120.3° | 124.0° |
| N1 | C4 | H3 | H4 | 118.2° | 120.0° |
| C4 | N1 | C3 | H11 | 57.8° | 60.0° |
| C4 | N1 | C3 | H12 | 176.9° | 60.0° |
| O1 | C2 | C3 | C1 | 121.6° | 120.0° |
| O1 | C2 | C3 | H10 | 119.9° | 120.0° |
| O1 | C2 | C1 | H10 | 121.9° | 120.1° |
| O1 | C2 | C3 | N1 | 173.4° | 60.0° |
| O1 | C2 | C1 | H7 | 180.0° | 60.1° |
| O1 | C2 | C1 | H8 | 60.0° | 179.9° |
| O1 | C2 | C1 | H9 | 60.0° | 60.0° |
| O1 | C2 | C3 | H11 | 53.0° | 180.0° |
| O1 | C2 | C3 | H12 | 66.2° | 60.0° |
| C3 | C2 | C1 | H10 | 117.7° | 120.0° |
| C2 | C3 | N1 | H11 | 120.4° | 120.0° |
| C2 | C3 | N1 | H12 | 120.5° | 120.0° |
| C2 | C3 | N1 | H1 | 57.7° | 56.1° |
| C3 | C2 | C1 | H7 | 59.6° | 180.0° |
| C3 | C2 | C1 | H8 | 60.4° | 60.0° |
| C3 | C2 | C1 | H9 | 179.6° | 60.0° |
| C2 | C3 | H11 | H12 | 118.6° | 120.0° |
| C3 | C2 | O1 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 65.0° | 180.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 174.6° | 60.0° |
| C1 | C2 | C3 | H12 | 55.4° | 59.9° |
| C1 | C2 | O1 | H13 | 59.1° | 60.1° |
| C3 | N1 | C4 | H3 | 125.5° | 60.0° |
| C3 | N1 | C4 | H4 | 6.6° | 60.0° |
| N1 | C3 | C2 | H10 | 53.5° | 60.0° |
| N1 | C3 | H11 | H12 | 118.6° | 120.1° |
| H1 | N1 | C4 | H3 | 114.1° | 63.9° |
| H1 | N1 | C4 | H4 | 127.0° | 176.1° |
| H1 | N1 | C3 | H11 | 178.2° | 176.0° |
| H1 | N1 | C3 | H12 | 62.8° | 64.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 58.1° | 60.0° |
| H8 | C1 | C2 | H10 | 178.1° | 60.0° |
| H9 | C1 | C2 | H10 | 61.9° | 179.9° |
| H10 | C2 | C3 | H11 | 67.0° | 60.0° |
| H10 | C2 | C3 | H12 | 173.9° | 180.0° |
| H10 | C2 | O1 | H13 | 61.9° | 60.0° |
| H14 | C9 | H15 | H16 | 119.9° | 120.0° |
