JP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | doub | 1.31Å | 1.35Å | |
| C1 | N2 | sing | 1.36Å | 1.36Å | |
| C1 | N1 | sing | 1.37Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| N5 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| C9 | O3 | sing | 1.34Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.34Å | 1.39Å | Aromatic |
| N4 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N6 | sing | 1.46Å | 1.49Å | |
| N6 | C7 | sing | 1.35Å | 1.33Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | doub | 1.34Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | N2 | 124.3° | 123.2° |
| N3 | C1 | N1 | 117.3° | 118.4° |
| C1 | N3 | C4 | 122.5° | 121.8° |
| N2 | C1 | N1 | 118.4° | 118.4° |
| C1 | N2 | C2 | 117.9° | 120.4° |
| C1 | N2 | HN2 | 121.0° | 119.8° |
| C1 | N1 | HN1 | 120.0° | 120.0° |
| C1 | N1 | HN1A | 120.0° | 120.1° |
| HN1 | N1 | HN1A | 120.0° | 120.0° |
| O1 | C2 | C3 | 121.0° | 121.2° |
| O1 | C2 | N2 | 118.7° | 121.3° |
| C3 | C2 | N2 | 120.3° | 117.5° |
| C2 | C3 | N5 | 123.4° | 121.7° |
| C2 | C3 | C4 | 117.4° | 118.0° |
| C2 | N2 | HN2 | 121.1° | 119.8° |
| O2 | C7 | C5 | 116.7° | 120.0° |
| O2 | C7 | N6 | 120.4° | 120.0° |
| N5 | C3 | C4 | 119.3° | 120.3° |
| C3 | N5 | C6 | 120.9° | 119.7° |
| C3 | C4 | N3 | 117.5° | 119.1° |
| C3 | C4 | N4 | 119.5° | 119.5° |
| N3 | C4 | N4 | 123.0° | 121.4° |
| C9 | O3 | C12 | 108.9° | 109.5° |
| O3 | C9 | C8 | 126.4° | 125.8° |
| O3 | C9 | C10 | 107.5° | 108.4° |
| O3 | C12 | C11 | 107.1° | 108.4° |
| O3 | C12 | H12 | 126.4° | 125.8° |
| C4 | N4 | C5 | 118.5° | 119.6° |
| N4 | C5 | C7 | 118.3° | 119.8° |
| N4 | C5 | C6 | 121.4° | 120.5° |
| C7 | C5 | C6 | 119.9° | 119.7° |
| C5 | C7 | N6 | 122.4° | 120.0° |
| C5 | C6 | N5 | 120.4° | 120.4° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| N5 | C6 | H6 | 119.8° | 119.8° |
| C8 | N6 | C7 | 121.3° | 120.0° |
| C8 | N6 | HN6 | 119.4° | 120.0° |
| N6 | C8 | C9 | 111.8° | 109.5° |
| N6 | C8 | H8 | 108.7° | 109.5° |
| N6 | C8 | H8A | 108.7° | 109.5° |
| C7 | N6 | HN6 | 119.3° | 120.0° |
| C9 | C8 | H8 | 108.7° | 109.4° |
| C9 | C8 | H8A | 108.7° | 109.4° |
| C8 | C9 | C10 | 126.1° | 125.8° |
| H8 | C8 | H8A | 110.2° | 109.5° |
| C9 | C10 | C11 | 107.2° | 106.9° |
| C9 | C10 | H10 | 126.4° | 126.6° |
| C11 | C10 | H10 | 126.4° | 126.5° |
| C10 | C11 | C12 | 109.3° | 106.8° |
| C10 | C11 | H11 | 125.3° | 126.6° |
| C12 | C11 | H11 | 125.3° | 126.5° |
| C11 | C12 | H12 | 126.5° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | N2 | N1 | 179.2° | 179.7° |
| N3 | C1 | N1 | HN1 | 0.0° | 179.8° |
| N3 | C1 | N1 | HN1A | 180.0° | 0.3° |
| N3 | C1 | N2 | C2 | 0.8° | 0.3° |
| N3 | C1 | N2 | HN2 | 179.1° | 179.7° |
| C1 | N3 | C4 | C3 | 3.0° | 0.1° |
| C1 | N3 | C4 | N4 | 178.1° | 179.7° |
| N2 | C1 | N1 | HN1 | 179.3° | 0.1° |
| N2 | C1 | N1 | HN1A | 0.7° | 180.0° |
| C1 | N2 | C2 | O1 | 179.1° | 180.0° |
| C1 | N2 | C2 | C3 | 0.2° | 0.5° |
| C1 | N2 | C2 | HN2 | 180.0° | 180.0° |
| N2 | C1 | N3 | C4 | 2.3° | 0.0° |
| C1 | N1 | HN1 | HN1A | 180.0° | 179.9° |
| N1 | C1 | N2 | C2 | 180.0° | 180.0° |
| N1 | C1 | N2 | HN2 | 0.1° | 0.0° |
| N1 | C1 | N3 | C4 | 178.5° | 179.7° |
| O1 | C2 | C3 | N2 | 178.9° | 179.5° |
| O1 | C2 | N2 | HN2 | 0.9° | 0.1° |
| O1 | C2 | C3 | N5 | 1.2° | 0.1° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C3 | C2 | N2 | HN2 | 179.7° | 179.5° |
| C2 | C3 | N5 | C4 | 178.9° | 179.9° |
| C2 | C3 | C4 | N3 | 2.3° | 0.2° |
| C2 | C3 | C4 | N4 | 178.8° | 180.0° |
| C2 | C3 | N5 | C6 | 176.6° | 180.0° |
| N2 | C2 | C3 | N5 | 179.9° | 179.4° |
| N2 | C2 | C3 | C4 | 1.0° | 0.5° |
| O2 | C7 | C5 | N4 | 4.5° | 180.0° |
| O2 | C7 | C5 | N6 | 172.2° | 179.9° |
| O2 | C7 | C5 | C6 | 178.2° | 0.1° |
| O2 | C7 | N6 | C8 | 13.8° | 0.0° |
| O2 | C7 | N6 | HN6 | 166.2° | 179.9° |
| N5 | C3 | C4 | N3 | 178.8° | 179.7° |
| N5 | C3 | C4 | N4 | 0.2° | 0.1° |
| C3 | N5 | C6 | C5 | 3.4° | 0.1° |
| C3 | N5 | C6 | H6 | 176.6° | 179.9° |
| C3 | C4 | N3 | N4 | 178.9° | 179.8° |
| C3 | C4 | N4 | C5 | 0.8° | 0.0° |
| C4 | C3 | N5 | C6 | 2.3° | 0.1° |
| N3 | C4 | N4 | C5 | 179.7° | 179.8° |
| O3 | C9 | C8 | N6 | 47.5° | 90.0° |
| O3 | C9 | C8 | C10 | 178.6° | 179.9° |
| O3 | C9 | C8 | H8 | 72.5° | 149.9° |
| O3 | C9 | C8 | H8A | 167.5° | 30.0° |
| O3 | C9 | C10 | C11 | 0.9° | 0.0° |
| O3 | C9 | C10 | H10 | 179.1° | 179.9° |
| C9 | O3 | C12 | C11 | 0.7° | 0.1° |
| C9 | O3 | C12 | H12 | 179.3° | 180.0° |
| C12 | O3 | C9 | C8 | 179.8° | 180.0° |
| C12 | O3 | C9 | C10 | 0.9° | 0.1° |
| O3 | C12 | C11 | C10 | 0.1° | 0.1° |
| O3 | C12 | C11 | H12 | 180.0° | 179.9° |
| O3 | C12 | C11 | H11 | 179.8° | 180.0° |
| C4 | N4 | C5 | C7 | 173.7° | 180.0° |
| C4 | N4 | C5 | C6 | 0.2° | 0.1° |
| N4 | C5 | C7 | C6 | 173.6° | 179.9° |
| N4 | C5 | C6 | N5 | 2.4° | 0.0° |
| N4 | C5 | C6 | H6 | 177.6° | 180.0° |
| N4 | C5 | C7 | N6 | 167.7° | 0.1° |
| C7 | C5 | C6 | N5 | 175.8° | 179.9° |
| C7 | C5 | C6 | H6 | 4.2° | 0.0° |
| C5 | C7 | N6 | C8 | 174.3° | 180.0° |
| C5 | C7 | N6 | HN6 | 5.7° | 0.0° |
| C5 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | C5 | C7 | N6 | 6.0° | 180.0° |
| C8 | N6 | C7 | HN6 | 180.0° | 179.9° |
| N6 | C8 | C9 | H8 | 120.0° | 120.0° |
| N6 | C8 | C9 | H8A | 120.0° | 120.0° |
| N6 | C8 | H8 | H8A | 119.0° | 120.0° |
| N6 | C8 | C9 | C10 | 133.9° | 90.0° |
| C7 | N6 | C8 | C9 | 111.3° | 180.0° |
| C7 | N6 | C8 | H8 | 8.7° | 60.0° |
| C7 | N6 | C8 | H8A | 128.7° | 60.1° |
| HN6 | N6 | C8 | C9 | 68.7° | 0.1° |
| HN6 | N6 | C8 | H8 | 171.3° | 119.9° |
| HN6 | N6 | C8 | H8A | 51.3° | 120.0° |
| C9 | C8 | H8 | H8A | 119.1° | 119.9° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 0.3° | 0.1° |
| H8 | C8 | C9 | C10 | 106.1° | 30.0° |
| H8A | C8 | C9 | C10 | 13.9° | 150.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 179.5° | 179.9° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
