5MW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C1 | sing | 1.51Å | 1.60Å | |
| C8 | N5 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 1.41Å | Aromatic |
| N1 | N3 | doub | 1.29Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.38Å | Aromatic |
| N2 | CD | sing | 1.47Å | 1.50Å | |
| CG | CD | sing | 1.53Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.43Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CG | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.09Å | 1.10Å | |
| CD | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 1.01Å | 1.00Å | |
| N5 | H16 | sing | 1.01Å | 1.00Å | |
| 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) |
| C1 | C8 | N5 | 109.7° | 109.5° |
| C8 | C1 | C2 | 126.8° | 126.8° |
| C8 | C1 | N1 | 125.3° | 126.7° |
| C1 | C8 | H13 | 109.4° | 109.5° |
| C1 | C8 | H14 | 109.4° | 109.5° |
| N5 | C8 | H13 | 109.4° | 109.4° |
| N5 | C8 | H14 | 109.4° | 109.5° |
| C8 | N5 | H15 | 109.5° | 111.0° |
| C8 | N5 | H16 | 109.4° | 111.0° |
| C2 | C1 | N1 | 107.9° | 106.5° |
| C1 | C2 | N2 | 107.8° | 106.2° |
| C1 | C2 | H12 | 126.1° | 126.9° |
| C1 | N1 | N3 | 108.3° | 108.9° |
| C2 | N2 | N3 | 107.8° | 108.3° |
| C2 | N2 | CD | 126.4° | 125.9° |
| N2 | C2 | H12 | 126.1° | 126.9° |
| N1 | N3 | N2 | 108.2° | 110.2° |
| N3 | N2 | CD | 125.8° | 125.8° |
| N2 | CD | CG | 108.7° | 109.4° |
| N2 | CD | H10 | 109.7° | 109.5° |
| N2 | CD | H11 | 109.7° | 109.5° |
| CD | CG | CB | 112.0° | 109.5° |
| CD | CG | H8 | 108.8° | 109.5° |
| CD | CG | H9 | 108.8° | 109.5° |
| CG | CD | H10 | 109.7° | 109.4° |
| CG | CD | H11 | 109.7° | 109.4° |
| CG | CB | CA | 110.6° | 109.5° |
| CG | CB | H6 | 109.2° | 109.5° |
| CG | CB | H7 | 109.2° | 109.5° |
| CB | CG | H8 | 108.9° | 109.5° |
| CB | CG | H9 | 108.9° | 109.4° |
| CB | CA | C | 111.2° | 109.5° |
| CB | CA | N | 108.5° | 109.4° |
| CB | CA | HA | 109.0° | 109.5° |
| CA | CB | H6 | 109.2° | 109.5° |
| CA | CB | H7 | 109.2° | 109.4° |
| C | CA | N | 109.4° | 109.4° |
| CA | C | O | 120.5° | 120.0° |
| C | CA | HA | 108.8° | 109.5° |
| CA | C | OXT | 116.3° | 120.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.9° | 109.4° |
| O | C | OXT | 123.2° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.4° |
| H8 | CG | H9 | 109.5° | 109.5° |
| H10 | CD | H11 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | N5 | H16 | 109.5° | 111.1° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C8 | N5 | H13 | 120.0° | 120.0° |
| C1 | C8 | N5 | H14 | 120.0° | 120.0° |
| C8 | C1 | C2 | N1 | 179.8° | 179.9° |
| C8 | C1 | C2 | N2 | 180.0° | 180.0° |
| C8 | C1 | N1 | N3 | 180.0° | 180.0° |
| C8 | C1 | C2 | H12 | 0.0° | 0.1° |
| C1 | C8 | H13 | H14 | 119.9° | 120.0° |
| C1 | C8 | N5 | H15 | 180.0° | 56.0° |
| C1 | C8 | N5 | H16 | 60.0° | 179.9° |
| N5 | C8 | C1 | C2 | 109.0° | 95.0° |
| N5 | C8 | C1 | N1 | 71.3° | 84.9° |
| N5 | C8 | H13 | H14 | 119.9° | 120.0° |
| C8 | N5 | H15 | H16 | 120.0° | 124.0° |
| C1 | C2 | N2 | H12 | 180.0° | 179.9° |
| C2 | C1 | N1 | N3 | 0.2° | 0.0° |
| C1 | C2 | N2 | N3 | 0.2° | 0.1° |
| C1 | C2 | N2 | CD | 179.6° | 180.0° |
| C2 | C1 | C8 | H13 | 11.1° | 145.0° |
| C2 | C1 | C8 | H14 | 131.0° | 25.0° |
| N1 | C1 | C2 | N2 | 0.2° | 0.1° |
| C1 | N1 | N3 | N2 | 0.1° | 0.0° |
| N1 | C1 | C2 | H12 | 179.7° | 180.0° |
| N1 | C1 | C8 | H13 | 168.7° | 35.0° |
| N1 | C1 | C8 | H14 | 48.7° | 155.1° |
| C2 | N2 | N3 | N1 | 0.0° | 0.0° |
| C2 | N2 | N3 | CD | 179.5° | 179.9° |
| C2 | N2 | CD | CG | 129.7° | 125.1° |
| C2 | N2 | CD | H10 | 9.9° | 5.1° |
| C2 | N2 | CD | H11 | 110.4° | 115.0° |
| N1 | N3 | N2 | CD | 179.5° | 179.9° |
| N3 | N2 | CD | CG | 49.6° | 55.1° |
| N3 | N2 | CD | H10 | 169.5° | 175.0° |
| N3 | N2 | CD | H11 | 70.2° | 64.9° |
| N3 | N2 | C2 | H12 | 179.8° | 180.0° |
| N2 | CD | CG | H10 | 119.9° | 120.0° |
| N2 | CD | CG | H11 | 119.9° | 120.0° |
| N2 | CD | CG | CB | 126.5° | 180.0° |
| N2 | CD | CG | H8 | 6.1° | 60.0° |
| N2 | CD | CG | H9 | 113.1° | 60.0° |
| N2 | CD | H10 | H11 | 120.4° | 120.1° |
| CD | N2 | C2 | H12 | 0.3° | 0.1° |
| CD | CG | CB | H8 | 120.4° | 120.1° |
| CD | CG | CB | H9 | 120.4° | 120.0° |
| CD | CG | CB | CA | 93.1° | 180.0° |
| CD | CG | CB | H6 | 27.1° | 59.9° |
| CD | CG | CB | H7 | 146.8° | 60.0° |
| CD | CG | H8 | H9 | 118.8° | 120.0° |
| CG | CD | H10 | H11 | 120.4° | 120.0° |
| CG | CB | CA | H6 | 120.2° | 120.1° |
| CG | CB | CA | H7 | 120.2° | 120.0° |
| CG | CB | CA | C | 79.4° | 175.0° |
| CG | CB | CA | N | 160.3° | 65.0° |
| CG | CB | CA | HA | 40.6° | 54.9° |
| CG | CB | H6 | H7 | 119.5° | 120.0° |
| CB | CG | H8 | H9 | 118.9° | 119.9° |
| CB | CG | CD | H10 | 113.6° | 60.0° |
| CB | CG | CD | H11 | 6.6° | 60.0° |
| CB | CA | C | N | 119.8° | 120.0° |
| CB | CA | C | HA | 120.1° | 120.1° |
| CB | CA | N | HA | 119.1° | 120.0° |
| CB | CA | C | O | 64.9° | 100.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | H6 | H7 | 119.5° | 119.9° |
| CA | CB | CG | H8 | 146.6° | 59.9° |
| CA | CB | CG | H9 | 27.3° | 60.0° |
| CB | CA | C | OXT | 115.2° | 80.0° |
| C | CA | N | HA | 119.5° | 120.0° |
| CA | C | O | OXT | 179.9° | 180.0° |
| C | CA | N | H | 58.6° | 64.0° |
| C | CA | N | H2 | 61.5° | 60.0° |
| C | CA | CB | H6 | 40.8° | 64.9° |
| C | CA | CB | H7 | 160.4° | 55.0° |
| CA | C | OXT | HXT | 179.9° | 180.0° |
| N | CA | C | O | 54.9° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H6 | 79.6° | 55.0° |
| N | CA | CB | H7 | 40.1° | 174.9° |
| N | CA | C | OXT | 125.0° | 160.0° |
| O | C | CA | HA | 175.0° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H | N | CA | HA | 60.9° | 56.0° |
| H2 | N | CA | HA | 179.1° | 180.0° |
| HA | CA | CB | H6 | 160.8° | 175.0° |
| HA | CA | CB | H7 | 79.6° | 65.1° |
| HA | CA | C | OXT | 4.9° | 40.1° |
| H6 | CB | CG | H8 | 93.3° | 180.0° |
| H6 | CB | CG | H9 | 147.5° | 60.0° |
| H7 | CB | CG | H8 | 26.4° | 60.1° |
| H7 | CB | CG | H9 | 92.9° | 180.0° |
| H8 | CG | CD | H10 | 126.0° | 180.0° |
| H8 | CG | CD | H11 | 113.8° | 60.0° |
| H9 | CG | CD | H10 | 6.7° | 59.9° |
| H9 | CG | CD | H11 | 127.0° | 180.0° |
| H13 | C8 | N5 | H15 | 60.0° | 64.0° |
| H13 | C8 | N5 | H16 | 180.0° | 60.0° |
| H14 | C8 | N5 | H15 | 59.9° | 176.0° |
| H14 | C8 | N5 | H16 | 60.0° | 59.9° |
