RDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | doub | 1.30Å | 1.28Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.41Å | Aromatic |
| C1 | N | sing | 1.46Å | 1.46Å | |
| O1 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.29Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.33Å | |
| C4 | S | sing | 1.76Å | 1.67Å | |
| O | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | S | sing | 1.81Å | 1.87Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | C7 | 111.3° | 109.4° |
| C8 | C6 | C5 | 112.4° | 109.4° |
| C8 | C6 | H1 | 108.4° | 109.5° |
| C6 | C8 | H5 | 109.5° | 109.4° |
| C6 | C8 | H6 | 109.5° | 109.4° |
| C6 | C8 | H7 | 109.4° | 109.5° |
| C7 | C6 | C5 | 107.3° | 109.5° |
| C7 | C6 | H1 | 108.5° | 109.5° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C5 | N2 | 130.1° | 126.2° |
| C6 | C5 | O1 | 117.3° | 126.2° |
| C5 | C6 | H1 | 108.9° | 109.5° |
| C | C1 | N | 112.4° | 109.4° |
| C | C1 | H9 | 108.7° | 109.4° |
| C | C1 | H10 | 108.7° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| N2 | C5 | O1 | 112.6° | 107.6° |
| C5 | N2 | N1 | 106.7° | 109.5° |
| C5 | O1 | C4 | 102.1° | 106.3° |
| N2 | N1 | C4 | 105.3° | 109.3° |
| C1 | N | C2 | 124.2° | 120.0° |
| C1 | N | H8 | 117.9° | 120.0° |
| N | C1 | H9 | 108.7° | 109.5° |
| N | C1 | H10 | 108.7° | 109.5° |
| O1 | C4 | N1 | 113.3° | 107.2° |
| O1 | C4 | S | 117.2° | 126.4° |
| N1 | C4 | S | 129.5° | 126.4° |
| N | C2 | O | 123.8° | 119.9° |
| N | C2 | C3 | 114.6° | 120.0° |
| C2 | N | H8 | 117.9° | 120.0° |
| C4 | S | C3 | 102.2° | 100.0° |
| O | C2 | C3 | 121.5° | 120.1° |
| C2 | C3 | S | 116.3° | 109.5° |
| C2 | C3 | H14 | 107.7° | 109.5° |
| C2 | C3 | H15 | 107.8° | 109.5° |
| S | C3 | H14 | 107.7° | 109.5° |
| S | C3 | H15 | 107.7° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.4° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.4° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | C7 | C5 | 123.4° | 119.9° |
| C8 | C6 | C7 | H1 | 119.1° | 120.0° |
| C8 | C6 | C5 | H1 | 120.1° | 120.0° |
| C8 | C6 | C5 | N2 | 116.7° | 60.0° |
| C8 | C6 | C5 | O1 | 66.0° | 120.3° |
| C8 | C6 | C7 | H2 | 180.0° | 180.0° |
| C8 | C6 | C7 | H3 | 60.0° | 60.0° |
| C8 | C6 | C7 | H4 | 60.0° | 60.0° |
| C6 | C8 | H5 | H6 | 120.0° | 119.9° |
| C6 | C8 | H5 | H7 | 120.0° | 120.0° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C6 | C5 | H1 | 117.2° | 120.1° |
| C7 | C6 | C5 | N2 | 6.0° | 59.9° |
| C7 | C6 | C5 | O1 | 171.2° | 119.7° |
| C6 | C7 | H2 | H3 | 120.0° | 120.1° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C6 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C8 | H6 | 60.0° | 60.1° |
| C7 | C6 | C8 | H7 | 60.0° | 60.0° |
| C6 | C5 | N2 | O1 | 177.4° | 179.7° |
| C6 | C5 | N2 | N1 | 177.6° | 180.0° |
| C6 | C5 | O1 | C4 | 178.4° | 179.9° |
| C5 | C6 | C7 | H2 | 56.6° | 60.1° |
| C5 | C6 | C7 | H3 | 176.6° | 60.0° |
| C5 | C6 | C7 | H4 | 63.4° | 180.0° |
| C5 | C6 | C8 | H5 | 59.6° | 60.0° |
| C5 | C6 | C8 | H6 | 60.5° | 180.0° |
| C5 | C6 | C8 | H7 | 179.6° | 60.0° |
| C | C1 | N | H9 | 120.4° | 120.0° |
| C | C1 | N | H10 | 120.5° | 120.0° |
| C | C1 | N | C2 | 176.4° | 180.0° |
| C | C1 | N | H8 | 3.6° | 0.0° |
| C | C1 | H9 | H10 | 118.7° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| N2 | C5 | O1 | C4 | 0.6° | 0.4° |
| C5 | N2 | N1 | C4 | 0.3° | 0.0° |
| N2 | C5 | C6 | H1 | 123.2° | 179.9° |
| O1 | C5 | N2 | N1 | 0.2° | 0.3° |
| C5 | O1 | C4 | N1 | 0.9° | 0.4° |
| C5 | O1 | C4 | S | 179.6° | 179.9° |
| O1 | C5 | C6 | H1 | 54.0° | 0.3° |
| N2 | N1 | C4 | O1 | 0.7° | 0.3° |
| N2 | N1 | C4 | S | 179.3° | 180.0° |
| C1 | N | C2 | H8 | 180.0° | 179.9° |
| C1 | N | C2 | O | 1.5° | 0.1° |
| C1 | N | C2 | C3 | 178.5° | 180.0° |
| N | C1 | H9 | H10 | 118.6° | 120.1° |
| N | C1 | C | H11 | 180.0° | 60.0° |
| N | C1 | C | H12 | 60.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 180.0° |
| O1 | C4 | N1 | S | 178.5° | 179.7° |
| O1 | C4 | S | C3 | 4.3° | 179.7° |
| N1 | C4 | S | C3 | 177.3° | 0.1° |
| N | C2 | O | C3 | 180.0° | 179.9° |
| N | C2 | C3 | S | 135.7° | 180.0° |
| C2 | N | C1 | H9 | 63.2° | 60.0° |
| C2 | N | C1 | H10 | 55.9° | 60.1° |
| N | C2 | C3 | H14 | 103.3° | 60.0° |
| N | C2 | C3 | H15 | 14.7° | 60.0° |
| C4 | S | C3 | C2 | 88.8° | 180.0° |
| C4 | S | C3 | H14 | 150.2° | 60.0° |
| C4 | S | C3 | H15 | 32.2° | 60.0° |
| O | C2 | C3 | S | 44.3° | 0.0° |
| O | C2 | N | H8 | 178.5° | 180.0° |
| O | C2 | C3 | H14 | 76.7° | 120.0° |
| O | C2 | C3 | H15 | 165.3° | 119.9° |
| C2 | C3 | S | H14 | 121.0° | 120.0° |
| C2 | C3 | S | H15 | 121.0° | 120.0° |
| C3 | C2 | N | H8 | 1.5° | 0.1° |
| C2 | C3 | H14 | H15 | 116.9° | 120.0° |
| S | C3 | H14 | H15 | 116.9° | 120.0° |
| H1 | C6 | C7 | H2 | 60.9° | 60.0° |
| H1 | C6 | C7 | H3 | 59.2° | 180.0° |
| H1 | C6 | C7 | H4 | 179.2° | 60.0° |
| H1 | C6 | C8 | H5 | 60.8° | 60.0° |
| H1 | C6 | C8 | H6 | 179.2° | 59.9° |
| H1 | C6 | C8 | H7 | 59.2° | 180.0° |
| H2 | C7 | H3 | H4 | 120.0° | 119.9° |
| H5 | C8 | H6 | H7 | 120.0° | 120.1° |
| H8 | N | C1 | H9 | 116.8° | 119.9° |
| H8 | N | C1 | H10 | 124.1° | 120.0° |
| H9 | C1 | C | H11 | 59.6° | 180.0° |
| H9 | C1 | C | H12 | 60.4° | 60.0° |
| H9 | C1 | C | H13 | 179.6° | 60.0° |
| H10 | C1 | C | H11 | 59.5° | 60.0° |
| H10 | C1 | C | H12 | 179.6° | 180.0° |
| H10 | C1 | C | H13 | 60.5° | 60.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
