JYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | NAM | doub | 1.12Å | 1.30Å | |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| NAM | NAI | doub | 1.12Å | 1.30Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| NAI | CAG | sing | 1.47Å | 1.47Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| CAG | CAE | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAH | sing | 1.46Å | 1.48Å | |
| CAE | CAF | sing | 1.53Å | 1.53Å | |
| CAF | CAH | sing | 1.53Å | 1.55Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | NAM | NAI | 179.1° | 179.9° |
| N6 | C6 | N1 | 120.6° | 120.8° |
| N6 | C6 | C5 | 120.9° | 120.7° |
| C6 | N6 | H11 | 109.5° | 120.0° |
| C6 | N6 | H12 | 109.5° | 120.0° |
| NAM | NAI | CAG | 117.8° | 120.0° |
| N1 | C6 | C5 | 118.5° | 118.5° |
| C6 | N1 | C2 | 121.3° | 121.2° |
| C6 | C5 | N7 | 133.8° | 134.7° |
| C6 | C5 | C4 | 118.5° | 118.1° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H1 | 119.1° | 118.8° |
| C5 | N7 | C8 | 108.1° | 109.4° |
| N7 | C5 | C4 | 107.7° | 107.1° |
| N7 | C8 | N9 | 108.6° | 110.0° |
| N7 | C8 | H2 | 125.7° | 125.0° |
| C5 | C4 | N3 | 119.9° | 119.1° |
| C5 | C4 | N9 | 106.5° | 106.0° |
| C2 | N3 | C4 | 120.1° | 120.7° |
| N3 | C2 | H1 | 119.2° | 118.8° |
| NAI | CAG | CAE | 109.1° | 109.5° |
| NAI | CAG | H7 | 109.6° | 109.5° |
| NAI | CAG | H8 | 109.6° | 109.5° |
| C8 | N9 | C4 | 109.0° | 107.4° |
| C8 | N9 | CAH | 127.7° | 126.3° |
| N9 | C8 | H2 | 125.7° | 125.0° |
| CAG | CAE | CAF | 110.7° | 109.5° |
| CAG | CAE | H3 | 109.1° | 109.5° |
| CAG | CAE | H4 | 109.2° | 109.5° |
| CAE | CAG | H7 | 109.6° | 109.5° |
| CAE | CAG | H8 | 109.6° | 109.4° |
| N3 | C4 | N9 | 133.5° | 134.9° |
| C4 | N9 | CAH | 123.1° | 126.3° |
| N9 | CAH | CAF | 115.5° | 109.4° |
| N9 | CAH | H9 | 107.9° | 109.5° |
| N9 | CAH | H10 | 108.0° | 109.5° |
| CAE | CAF | CAH | 116.3° | 109.5° |
| CAF | CAE | H3 | 109.2° | 109.5° |
| CAF | CAE | H4 | 109.2° | 109.5° |
| CAE | CAF | H5 | 107.7° | 109.4° |
| CAE | CAF | H6 | 107.7° | 109.4° |
| CAH | CAF | H5 | 107.8° | 109.5° |
| CAH | CAF | H6 | 107.8° | 109.5° |
| CAF | CAH | H9 | 107.9° | 109.4° |
| CAF | CAH | H10 | 107.9° | 109.5° |
| H3 | CAE | H4 | 109.5° | 109.4° |
| H5 | CAF | H6 | 109.5° | 109.5° |
| H7 | CAG | H8 | 109.5° | 109.5° |
| H9 | CAH | H10 | 109.5° | 109.5° |
| H11 | N6 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | NAM | NAI | CAG | 2.1° | 92.8° |
| N6 | C6 | N1 | C5 | 180.0° | 179.6° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.0° | 0.4° |
| N6 | C6 | C5 | C4 | 179.3° | 179.7° |
| C6 | N6 | H11 | H12 | 120.0° | 179.8° |
| NAM | NAI | CAG | CAE | 86.0° | 120.0° |
| NAM | NAI | CAG | H7 | 154.1° | 0.0° |
| NAM | NAI | CAG | H8 | 34.0° | 120.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.7° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H1 | 179.7° | 179.7° |
| N1 | C6 | N6 | H11 | 0.0° | 0.1° |
| N1 | C6 | N6 | H12 | 120.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.1° | 0.5° |
| C6 | C5 | N7 | C4 | 179.4° | 179.4° |
| C6 | C5 | N7 | C8 | 179.9° | 179.4° |
| C6 | C5 | C4 | N3 | 1.3° | 0.5° |
| C6 | C5 | C4 | N9 | 178.2° | 179.5° |
| C5 | C6 | N6 | H11 | 180.0° | 179.5° |
| C5 | C6 | N6 | H12 | 60.0° | 0.4° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.4° | 0.2° |
| C5 | N7 | C8 | N9 | 1.5° | 0.1° |
| N7 | C5 | C4 | N3 | 179.2° | 180.0° |
| N7 | C5 | C4 | N9 | 2.3° | 0.0° |
| C5 | N7 | C8 | H2 | 178.5° | 180.0° |
| C8 | N7 | C5 | C4 | 0.5° | 0.0° |
| N7 | C8 | N9 | H2 | 180.0° | 179.9° |
| N7 | C8 | N9 | C4 | 3.0° | 0.0° |
| N7 | C8 | N9 | CAH | 177.7° | 179.9° |
| C5 | C4 | N3 | C2 | 1.2° | 0.0° |
| C5 | C4 | N9 | C8 | 3.2° | 0.0° |
| C5 | C4 | N3 | N9 | 175.9° | 180.0° |
| C5 | C4 | N9 | CAH | 178.3° | 180.0° |
| C2 | N3 | C4 | N9 | 177.1° | 180.0° |
| NAI | CAG | CAE | H7 | 119.9° | 120.0° |
| NAI | CAG | CAE | H8 | 120.0° | 120.0° |
| NAI | CAG | CAE | CAF | 178.1° | 180.0° |
| NAI | CAG | CAE | H3 | 57.9° | 60.0° |
| NAI | CAG | CAE | H4 | 61.7° | 60.0° |
| NAI | CAG | H7 | H8 | 120.2° | 120.0° |
| C8 | N9 | C4 | N3 | 179.5° | 180.0° |
| C8 | N9 | C4 | CAH | 175.1° | 180.0° |
| C8 | N9 | CAH | CAF | 49.2° | 95.0° |
| C8 | N9 | CAH | H9 | 170.1° | 145.0° |
| C8 | N9 | CAH | H10 | 71.7° | 24.9° |
| CAG | CAE | CAF | H3 | 120.2° | 120.1° |
| CAG | CAE | CAF | H4 | 120.2° | 120.0° |
| CAG | CAE | CAF | CAH | 179.3° | 180.0° |
| CAG | CAE | H3 | H4 | 119.5° | 120.0° |
| CAG | CAE | CAF | H5 | 59.7° | 60.0° |
| CAG | CAE | CAF | H6 | 58.4° | 60.0° |
| CAE | CAG | H7 | H8 | 120.2° | 120.0° |
| N3 | C4 | N9 | CAH | 5.5° | 0.0° |
| C4 | N3 | C2 | H1 | 179.6° | 180.0° |
| C4 | N9 | CAH | CAF | 136.7° | 85.0° |
| C4 | N9 | C8 | H2 | 177.0° | 180.0° |
| C4 | N9 | CAH | H9 | 15.9° | 34.9° |
| C4 | N9 | CAH | H10 | 102.4° | 155.0° |
| N9 | CAH | CAF | CAE | 60.1° | 180.0° |
| N9 | CAH | CAF | H9 | 120.9° | 119.9° |
| N9 | CAH | CAF | H10 | 120.9° | 120.0° |
| CAH | N9 | C8 | H2 | 2.3° | 0.0° |
| N9 | CAH | CAF | H5 | 178.9° | 60.1° |
| N9 | CAH | CAF | H6 | 60.8° | 60.0° |
| N9 | CAH | H9 | H10 | 117.3° | 120.1° |
| CAE | CAF | CAH | H5 | 121.0° | 119.9° |
| CAE | CAF | CAH | H6 | 121.0° | 120.0° |
| CAF | CAE | H3 | H4 | 119.5° | 120.0° |
| CAE | CAF | H5 | H6 | 116.9° | 120.0° |
| CAF | CAE | CAG | H7 | 62.0° | 60.0° |
| CAF | CAE | CAG | H8 | 58.1° | 60.0° |
| CAE | CAF | CAH | H9 | 179.0° | 60.0° |
| CAE | CAF | CAH | H10 | 60.7° | 60.0° |
| CAH | CAF | CAE | H3 | 59.2° | 60.0° |
| CAH | CAF | CAE | H4 | 60.5° | 60.0° |
| CAH | CAF | H5 | H6 | 116.9° | 120.1° |
| CAF | CAH | H9 | H10 | 117.3° | 120.0° |
| H3 | CAE | CAF | H5 | 179.8° | 60.0° |
| H3 | CAE | CAF | H6 | 61.8° | 179.9° |
| H3 | CAE | CAG | H7 | 177.9° | 180.0° |
| H3 | CAE | CAG | H8 | 62.1° | 60.0° |
| H4 | CAE | CAF | H5 | 60.5° | 180.0° |
| H4 | CAE | CAF | H6 | 178.6° | 60.0° |
| H4 | CAE | CAG | H7 | 58.2° | 60.0° |
| H4 | CAE | CAG | H8 | 178.3° | 180.0° |
| H5 | CAF | CAH | H9 | 58.0° | 180.0° |
| H5 | CAF | CAH | H10 | 60.2° | 60.0° |
| H6 | CAF | CAH | H9 | 60.0° | 59.9° |
| H6 | CAF | CAH | H10 | 178.3° | 180.0° |
