AGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | N2 | sing | 1.37Å | 1.32Å | |
| C2 | N3 | doub | 1.31Å | 1.31Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.33Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | |
| N7 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| HA | CA | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| N9 | CB | sing | 1.47Å | 1.46Å | |
| HB | CB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| HN2A | N2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| HN1 | N1 | sing | 0.97Å | 1.00Å | |
| N7 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N2 | 118.5° | 119.1° |
| N1 | C2 | N3 | 123.9° | 121.9° |
| C2 | N1 | C6 | 123.9° | 120.4° |
| C2 | N1 | HN1 | 118.0° | 119.8° |
| N2 | C2 | N3 | 117.6° | 119.0° |
| C2 | N2 | HN2A | 109.7° | 119.9° |
| C2 | N2 | HN2 | 125.2° | 120.0° |
| C2 | N3 | C4 | 112.2° | 121.2° |
| C5 | C4 | N3 | 128.8° | 119.6° |
| C5 | C4 | N9 | 105.1° | 106.2° |
| C4 | C5 | C6 | 118.8° | 118.7° |
| C4 | C5 | N7 | 111.7° | 107.2° |
| N3 | C4 | N9 | 126.0° | 134.2° |
| C4 | N9 | CB | 124.6° | 126.3° |
| C4 | N9 | C8 | 106.7° | 107.5° |
| C6 | C5 | N7 | 129.5° | 134.1° |
| C5 | C6 | O6 | 128.5° | 120.8° |
| C5 | C6 | N1 | 112.4° | 118.3° |
| C5 | N7 | C8 | 103.1° | 109.4° |
| O6 | C6 | N1 | 119.2° | 120.9° |
| C6 | N1 | HN1 | 118.1° | 119.8° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 110.9° |
| N | CA | CB | 112.7° | 109.5° |
| N | CA | HA | 105.9° | 109.5° |
| N | CA | C | 111.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| CB | CA | HA | 107.7° | 109.4° |
| CB | CA | C | 109.8° | 109.5° |
| CA | CB | N9 | 109.7° | 109.5° |
| CA | CB | HB | 109.4° | 109.5° |
| CA | CB | HBA | 109.3° | 109.5° |
| HA | CA | C | 109.1° | 109.5° |
| CA | C | O | 118.4° | 120.0° |
| CA | C | OXT | 120.0° | 120.0° |
| N9 | CB | HB | 109.4° | 109.5° |
| N9 | CB | HBA | 109.3° | 109.4° |
| CB | N9 | C8 | 128.6° | 126.3° |
| HB | CB | HBA | 109.7° | 109.5° |
| N9 | C8 | N7 | 113.4° | 109.8° |
| N9 | C8 | H8 | 123.3° | 125.1° |
| HN2A | N2 | HN2 | 125.1° | 120.1° |
| N7 | C8 | H8 | 123.3° | 125.1° |
| O | C | OXT | 121.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 179.6° | 179.7° |
| N1 | C2 | N3 | C4 | 2.5° | 0.3° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | O6 | 178.2° | 179.8° |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN2A | 180.0° | 0.3° |
| N1 | C2 | N2 | HN2 | 0.0° | 179.7° |
| N2 | C2 | N3 | C4 | 177.9° | 180.0° |
| N2 | C2 | N1 | C6 | 178.7° | 180.0° |
| C2 | N2 | HN2A | HN2 | 180.0° | 180.0° |
| N2 | C2 | N1 | HN1 | 1.3° | 0.0° |
| C2 | N3 | C4 | C5 | 1.6° | 0.0° |
| C2 | N3 | C4 | N9 | 177.6° | 180.0° |
| N3 | C2 | N1 | C6 | 1.8° | 0.3° |
| N3 | C2 | N2 | HN2A | 0.4° | 180.0° |
| N3 | C2 | N2 | HN2 | 179.6° | 0.0° |
| N3 | C2 | N1 | HN1 | 178.2° | 179.7° |
| C5 | C4 | N3 | N9 | 179.2° | 180.0° |
| C4 | C5 | C6 | N7 | 178.2° | 179.7° |
| C4 | C5 | C6 | O6 | 178.9° | 180.0° |
| C4 | C5 | C6 | N1 | 1.1° | 0.2° |
| C5 | C4 | N9 | CB | 177.6° | 180.0° |
| C5 | C4 | N9 | C8 | 1.1° | 0.1° |
| C4 | C5 | N7 | C8 | 1.9° | 0.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.2° |
| N3 | C4 | C5 | N7 | 178.8° | 180.0° |
| N3 | C4 | N9 | CB | 1.7° | 0.0° |
| N3 | C4 | N9 | C8 | 179.5° | 180.0° |
| N9 | C4 | C5 | C6 | 179.6° | 179.8° |
| N9 | C4 | C5 | N7 | 1.9° | 0.0° |
| C4 | N9 | CB | CA | 107.5° | 85.1° |
| C4 | N9 | CB | C8 | 178.4° | 179.9° |
| C4 | N9 | CB | HB | 132.5° | 35.0° |
| C4 | N9 | CB | HBA | 12.4° | 155.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| C5 | C6 | O6 | N1 | 177.6° | 179.8° |
| C5 | C6 | N1 | HN1 | 179.7° | 180.0° |
| C6 | C5 | N7 | C8 | 179.8° | 179.7° |
| N7 | C5 | C6 | O6 | 2.9° | 0.3° |
| N7 | C5 | C6 | N1 | 179.3° | 179.9° |
| C5 | N7 | C8 | N9 | 1.2° | 0.1° |
| C5 | N7 | C8 | H8 | 178.8° | 180.0° |
| O6 | C6 | N1 | HN1 | 1.8° | 0.2° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HA | 116.4° | 120.0° |
| N | CA | CB | C | 124.9° | 120.0° |
| N | CA | HA | C | 120.1° | 120.0° |
| N | CA | CB | N9 | 61.0° | 65.0° |
| N | CA | CB | HB | 179.0° | 175.0° |
| N | CA | CB | HBA | 58.9° | 55.0° |
| N | CA | C | O | 165.1° | 20.0° |
| N | CA | C | OXT | 16.3° | 160.0° |
| H | N | CA | CB | 42.9° | 63.9° |
| H | N | CA | HA | 74.6° | 56.0° |
| H | N | CA | C | 166.9° | 176.0° |
| H2 | N | CA | CB | 77.1° | 60.0° |
| H2 | N | CA | HA | 165.4° | 180.0° |
| H2 | N | CA | C | 46.9° | 60.0° |
| CB | CA | HA | C | 119.1° | 120.0° |
| CA | CB | N9 | HB | 120.0° | 120.0° |
| CA | CB | N9 | HBA | 119.9° | 120.0° |
| CA | CB | HB | HBA | 119.9° | 120.0° |
| CA | CB | N9 | C8 | 70.9° | 95.0° |
| CB | CA | C | O | 39.5° | 100.0° |
| CB | CA | C | OXT | 141.9° | 79.9° |
| HA | CA | CB | N9 | 55.4° | 55.0° |
| HA | CA | CB | HB | 64.6° | 65.0° |
| HA | CA | CB | HBA | 175.3° | 175.0° |
| HA | CA | C | O | 78.3° | 140.0° |
| HA | CA | C | OXT | 100.3° | 40.0° |
| C | CA | CB | N9 | 174.1° | 175.0° |
| C | CA | CB | HB | 54.1° | 55.0° |
| C | CA | CB | HBA | 66.0° | 65.1° |
| CA | C | O | OXT | 178.6° | 180.0° |
| CA | C | OXT | HXT | 178.5° | 180.0° |
| N9 | CB | HB | HBA | 119.9° | 120.0° |
| CB | N9 | C8 | N7 | 178.7° | 180.0° |
| CB | N9 | C8 | H8 | 1.3° | 0.1° |
| HB | CB | N9 | C8 | 49.1° | 145.0° |
| HBA | CB | N9 | C8 | 169.2° | 25.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
