RPN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N5 | sing | 1.47Å | 1.45Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.12Å | |
| C2 | O3 | sing | 1.43Å | 1.38Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | HC2 | sing | 1.09Å | 1.11Å | |
| O3 | H03 | sing | 0.97Å | 0.95Å | |
| C4 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| N5 | N6 | doub | 1.12Å | 1.22Å | |
| N6 | N7 | doub | 1.12Å | 1.11Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | N13 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N13 | O14 | sing | 1.22Å | 1.23Å | |
| N13 | O15 | doub | 1.22Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 109.2° | 109.5° |
| C2 | C1 | HC11 | 112.3° | 109.5° |
| C2 | C1 | HC12 | 112.3° | 109.5° |
| C1 | C2 | O3 | 107.4° | 109.5° |
| C1 | C2 | C4 | 113.9° | 109.5° |
| C1 | C2 | HC2 | 107.7° | 109.5° |
| N5 | C1 | HC11 | 112.3° | 109.5° |
| N5 | C1 | HC12 | 112.3° | 109.5° |
| C1 | N5 | N6 | 118.7° | 120.0° |
| HC11 | C1 | HC12 | 98.1° | 109.4° |
| O3 | C2 | C4 | 108.9° | 109.5° |
| O3 | C2 | HC2 | 112.8° | 109.4° |
| C2 | O3 | H03 | 107.4° | 106.7° |
| C4 | C2 | HC2 | 106.2° | 109.5° |
| C2 | C4 | C8 | 122.1° | 120.0° |
| C2 | C4 | C12 | 119.5° | 120.0° |
| C8 | C4 | C12 | 118.4° | 120.0° |
| C4 | C8 | C9 | 121.8° | 120.0° |
| C4 | C8 | HC8 | 119.3° | 120.0° |
| C4 | C12 | C11 | 120.8° | 120.0° |
| C4 | C12 | H12 | 119.4° | 120.0° |
| N5 | N6 | N7 | 178.4° | 180.0° |
| C9 | C8 | HC8 | 118.9° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.0° |
| C8 | C9 | HC9 | 120.8° | 120.0° |
| C10 | C9 | HC9 | 120.6° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | N13 | 120.4° | 120.0° |
| C11 | C10 | N13 | 119.3° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C10 | N13 | O14 | 118.5° | 120.0° |
| C10 | N13 | O15 | 116.6° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| O14 | N13 | O15 | 124.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | HC11 | 125.3° | 120.0° |
| C2 | C1 | N5 | HC12 | 125.3° | 120.1° |
| C2 | C1 | HC11 | HC12 | 118.2° | 120.0° |
| C1 | C2 | O3 | C4 | 123.9° | 120.0° |
| C1 | C2 | O3 | HC2 | 118.5° | 120.0° |
| C1 | C2 | C4 | HC2 | 118.4° | 120.0° |
| C1 | C2 | O3 | H03 | 180.0° | 60.0° |
| C1 | C2 | C4 | C8 | 65.1° | 95.0° |
| C1 | C2 | C4 | C12 | 115.0° | 84.7° |
| C2 | C1 | N5 | N6 | 143.1° | 120.0° |
| N5 | C1 | HC11 | HC12 | 118.2° | 120.0° |
| N5 | C1 | C2 | O3 | 173.3° | 60.0° |
| N5 | C1 | C2 | C4 | 65.9° | 180.0° |
| N5 | C1 | C2 | HC2 | 51.6° | 60.0° |
| C1 | N5 | N6 | N7 | 86.4° | 57.9° |
| HC11 | C1 | C2 | O3 | 61.4° | 60.0° |
| HC11 | C1 | C2 | C4 | 59.3° | 60.0° |
| HC11 | C1 | C2 | HC2 | 176.8° | 180.0° |
| HC11 | C1 | N5 | N6 | 91.7° | 0.0° |
| HC12 | C1 | C2 | O3 | 48.0° | 180.0° |
| HC12 | C1 | C2 | C4 | 168.8° | 60.0° |
| HC12 | C1 | C2 | HC2 | 73.7° | 60.0° |
| HC12 | C1 | N5 | N6 | 17.8° | 120.0° |
| O3 | C2 | C4 | HC2 | 121.7° | 119.9° |
| O3 | C2 | C4 | C8 | 54.8° | 145.0° |
| O3 | C2 | C4 | C12 | 125.1° | 35.3° |
| C4 | C2 | O3 | H03 | 56.2° | 60.0° |
| C2 | C4 | C8 | C12 | 179.8° | 179.7° |
| C2 | C4 | C8 | C9 | 179.5° | 180.0° |
| C2 | C4 | C8 | HC8 | 0.5° | 0.0° |
| C2 | C4 | C12 | C11 | 179.5° | 179.8° |
| C2 | C4 | C12 | H12 | 0.5° | 0.3° |
| HC2 | C2 | O3 | H03 | 61.5° | 180.0° |
| HC2 | C2 | C4 | C8 | 176.5° | 25.0° |
| HC2 | C2 | C4 | C12 | 3.3° | 155.2° |
| C4 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C4 | C8 | C9 | C10 | 0.5° | 0.0° |
| C4 | C8 | C9 | HC9 | 179.5° | 180.0° |
| C8 | C4 | C12 | C11 | 0.3° | 0.5° |
| C8 | C4 | C12 | H12 | 179.7° | 180.0° |
| C12 | C4 | C8 | C9 | 0.3° | 0.2° |
| C12 | C4 | C8 | HC8 | 179.7° | 179.8° |
| C4 | C12 | C11 | C10 | 0.5° | 0.4° |
| C4 | C12 | C11 | H12 | 180.0° | 179.5° |
| C4 | C12 | C11 | H11 | 179.5° | 179.7° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C8 | C9 | C10 | N13 | 179.9° | 180.0° |
| HC8 | C8 | C9 | C10 | 179.5° | 179.9° |
| HC8 | C8 | C9 | HC9 | 0.5° | 0.0° |
| C9 | C10 | C11 | N13 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.2° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C9 | C10 | N13 | O14 | 0.6° | 0.1° |
| C9 | C10 | N13 | O15 | 179.7° | 180.0° |
| HC9 | C9 | C10 | C11 | 179.3° | 180.0° |
| HC9 | C9 | C10 | N13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | C10 | N13 | O14 | 180.0° | 180.0° |
| C11 | C10 | N13 | O15 | 0.3° | 0.0° |
| N13 | C10 | C11 | C12 | 179.9° | 179.8° |
| N13 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | N13 | O14 | O15 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.2° |
