63L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.35Å | 1.35Å | |
| S8 | C3 | sing | 1.76Å | 1.74Å | |
| S8 | C12 | sing | 1.81Å | 1.82Å | |
| C4 | O10 | doub | 1.22Å | 1.22Å | |
| C4 | C1 | sing | 1.47Å | 1.47Å | |
| C3 | C1 | sing | 1.47Å | 1.47Å | Aromatic |
| C3 | N7 | doub | 1.31Å | 1.29Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N7 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | N6 | sing | 1.38Å | 1.37Å | |
| N5 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| C11 | O14 | doub | 1.21Å | 1.22Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C4 | O10 | 119.5° | 120.1° |
| N9 | C4 | C1 | 120.7° | 120.0° |
| C4 | N9 | H6 | 120.0° | 119.9° |
| C4 | N9 | H7 | 120.0° | 120.1° |
| C3 | S8 | C12 | 101.8° | 103.0° |
| S8 | C3 | C1 | 130.1° | 126.3° |
| S8 | C3 | N7 | 120.7° | 126.3° |
| S8 | C12 | H3 | 109.5° | 109.5° |
| S8 | C12 | H4 | 109.5° | 109.4° |
| S8 | C12 | H5 | 109.5° | 109.5° |
| O10 | C4 | C1 | 119.8° | 120.0° |
| C4 | C1 | C3 | 129.6° | 126.9° |
| C4 | C1 | C2 | 125.4° | 126.8° |
| C1 | C3 | N7 | 109.1° | 107.4° |
| C3 | C1 | C2 | 105.0° | 106.3° |
| C3 | N7 | N5 | 108.7° | 109.6° |
| C1 | C2 | N5 | 107.1° | 107.3° |
| C1 | C2 | N6 | 124.9° | 126.4° |
| N7 | N5 | C2 | 110.0° | 109.4° |
| N7 | N5 | C11 | 121.6° | 125.4° |
| N5 | C2 | N6 | 128.0° | 126.3° |
| C2 | N5 | C11 | 128.3° | 125.3° |
| C2 | N6 | H1 | 109.5° | 120.0° |
| C2 | N6 | H2 | 109.5° | 120.0° |
| N5 | C11 | N13 | 119.7° | 119.9° |
| N5 | C11 | O14 | 120.0° | 120.0° |
| N13 | C11 | O14 | 120.2° | 120.0° |
| C11 | N13 | H8 | 120.0° | 120.0° |
| C11 | N13 | H9 | 120.0° | 120.0° |
| H1 | N6 | H2 | 109.4° | 119.9° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H6 | N9 | H7 | 120.0° | 120.0° |
| H8 | N13 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C4 | O10 | C1 | 179.1° | 180.0° |
| N9 | C4 | C1 | C3 | 3.8° | 89.7° |
| N9 | C4 | C1 | C2 | 175.7° | 90.0° |
| C4 | N9 | H6 | H7 | 180.0° | 180.0° |
| S8 | C3 | C1 | C4 | 2.4° | 0.2° |
| S8 | C3 | C1 | N7 | 176.3° | 179.9° |
| S8 | C3 | C1 | C2 | 177.2° | 180.0° |
| S8 | C3 | N7 | N5 | 177.5° | 180.0° |
| C3 | S8 | C12 | H3 | 180.0° | 60.1° |
| C3 | S8 | C12 | H4 | 60.0° | 180.0° |
| C3 | S8 | C12 | H5 | 60.0° | 60.0° |
| C12 | S8 | C3 | C1 | 119.9° | 179.9° |
| C12 | S8 | C3 | N7 | 64.2° | 0.0° |
| S8 | C12 | H3 | H4 | 120.0° | 119.9° |
| S8 | C12 | H3 | H5 | 120.0° | 120.1° |
| S8 | C12 | H4 | H5 | 120.0° | 120.0° |
| O10 | C4 | C1 | C3 | 177.1° | 90.3° |
| O10 | C4 | C1 | C2 | 3.4° | 90.0° |
| O10 | C4 | N9 | H6 | 0.0° | 0.0° |
| O10 | C4 | N9 | H7 | 180.0° | 180.0° |
| C4 | C1 | C3 | C2 | 179.6° | 179.8° |
| C4 | C1 | C3 | N7 | 178.7° | 179.7° |
| C4 | C1 | C2 | N5 | 179.0° | 179.8° |
| C4 | C1 | C2 | N6 | 1.5° | 0.2° |
| C1 | C4 | N9 | H6 | 179.1° | 180.0° |
| C1 | C4 | N9 | H7 | 0.9° | 0.0° |
| C1 | C3 | N7 | N5 | 0.8° | 0.1° |
| C3 | C1 | C2 | N5 | 0.6° | 0.0° |
| C3 | C1 | C2 | N6 | 178.9° | 180.0° |
| N7 | C3 | C1 | C2 | 0.9° | 0.1° |
| C3 | N7 | N5 | C2 | 0.4° | 0.0° |
| C3 | N7 | N5 | C11 | 179.9° | 180.0° |
| C1 | C2 | N5 | N7 | 0.2° | 0.0° |
| C1 | C2 | N5 | N6 | 179.5° | 180.0° |
| C1 | C2 | N5 | C11 | 179.5° | 180.0° |
| C1 | C2 | N6 | H1 | 180.0° | 0.0° |
| C1 | C2 | N6 | H2 | 60.0° | 180.0° |
| N7 | N5 | C2 | C11 | 179.7° | 180.0° |
| N7 | N5 | C2 | N6 | 179.3° | 180.0° |
| N7 | N5 | C11 | N13 | 0.1° | 0.0° |
| N7 | N5 | C11 | O14 | 179.6° | 180.0° |
| C2 | N5 | C11 | N13 | 179.8° | 180.0° |
| C2 | N5 | C11 | O14 | 0.7° | 0.0° |
| N5 | C2 | N6 | H1 | 0.6° | 180.0° |
| N5 | C2 | N6 | H2 | 119.4° | 0.0° |
| N6 | C2 | N5 | C11 | 1.0° | 0.0° |
| C2 | N6 | H1 | H2 | 120.0° | 180.0° |
| N5 | C11 | N13 | O14 | 179.5° | 180.0° |
| N5 | C11 | N13 | H8 | 179.5° | 180.0° |
| N5 | C11 | N13 | H9 | 0.5° | 0.0° |
| C11 | N13 | H8 | H9 | 180.0° | 180.0° |
| O14 | C11 | N13 | H8 | 0.0° | 0.0° |
| O14 | C11 | N13 | H9 | 180.0° | 180.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
