109
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.45Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.45Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N | sing | 1.47Å | 1.30Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N1 | sing | 1.38Å | 1.33Å | |
| C8 | N2 | doub | 1.30Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.29Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 119.8° |
| C2 | C1 | C8 | 120.4° | 120.1° |
| C1 | C2 | C3 | 121.1° | 119.8° |
| C1 | C2 | H2 | 119.1° | 120.1° |
| C6 | C1 | C8 | 120.4° | 120.1° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C1 | C8 | N1 | 120.1° | 120.0° |
| C1 | C8 | N2 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | O1 | 115.3° | 120.0° |
| C4 | C3 | O1 | 125.0° | 120.0° |
| C3 | C4 | C5 | 118.6° | 120.2° |
| C3 | C4 | C7 | 122.5° | 119.9° |
| C3 | O1 | HO1 | 115.3° | 106.8° |
| C5 | C4 | C7 | 118.9° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C4 | C7 | N | 124.3° | 109.5° |
| C4 | C7 | H71 | 106.9° | 109.5° |
| C4 | C7 | H72 | 106.9° | 109.5° |
| C6 | C5 | H5 | 119.0° | 119.9° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| N | C7 | H71 | 107.0° | 109.5° |
| N | C7 | H72 | 106.9° | 109.5° |
| C7 | N | CA | 118.7° | 106.8° |
| C7 | N | H | 108.9° | 106.8° |
| H71 | C7 | H72 | 102.8° | 109.4° |
| N1 | C8 | N2 | 119.9° | 119.9° |
| C8 | N1 | HN11 | 120.1° | 120.0° |
| C8 | N1 | HN12 | 108.4° | 120.0° |
| C8 | N2 | HN2 | 119.5° | 120.1° |
| HN11 | N1 | HN12 | 108.4° | 120.0° |
| CA | N | H | 108.9° | 106.6° |
| N | CA | CB | 109.9° | 109.4° |
| N | CA | C | 109.9° | 109.6° |
| N | CA | HA | 109.1° | 109.5° |
| CB | CA | C | 110.1° | 109.4° |
| CB | CA | HA | 108.9° | 109.4° |
| CA | CB | HB1 | 109.9° | 109.5° |
| CA | CB | HB2 | 112.1° | 109.5° |
| CA | CB | HB3 | 112.1° | 109.5° |
| C | CA | HA | 108.9° | 109.5° |
| CA | C | O | 119.2° | 120.0° |
| CA | C | OXT | 115.9° | 120.1° |
| HB1 | CB | HB2 | 112.1° | 109.4° |
| HB1 | CB | HB3 | 112.0° | 109.5° |
| HB2 | CB | HB3 | 98.2° | 109.4° |
| O | C | OXT | 124.9° | 120.0° |
| C | OXT | HXT | 115.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C8 | 174.5° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | O1 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C2 | C1 | C8 | N1 | 156.1° | 180.0° |
| C2 | C1 | C8 | N2 | 23.8° | 0.1° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C8 | N1 | 18.4° | 0.1° |
| C6 | C1 | C8 | N2 | 161.8° | 180.0° |
| C8 | C1 | C2 | C3 | 174.3° | 179.8° |
| C8 | C1 | C2 | H2 | 5.7° | 0.1° |
| C8 | C1 | C6 | C5 | 174.3° | 179.9° |
| C8 | C1 | C6 | H6 | 5.6° | 0.1° |
| C1 | C8 | N1 | N2 | 179.9° | 179.9° |
| C1 | C8 | N1 | HN11 | 180.0° | 179.9° |
| C1 | C8 | N1 | HN12 | 54.7° | 0.1° |
| C1 | C8 | N2 | HN2 | 64.9° | 179.9° |
| C2 | C3 | C4 | O1 | 179.9° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.4° |
| C2 | C3 | C4 | C7 | 179.9° | 179.7° |
| C2 | C3 | O1 | HO1 | 179.9° | 90.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| H2 | C2 | C3 | O1 | 0.1° | 0.2° |
| C3 | C4 | C5 | C7 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C3 | C4 | C7 | N | 0.1° | 179.8° |
| C3 | C4 | C7 | H71 | 125.3° | 59.7° |
| C3 | C4 | C7 | H72 | 125.1° | 60.2° |
| C4 | C3 | O1 | HO1 | 0.1° | 90.5° |
| O1 | C3 | C4 | C5 | 179.9° | 179.9° |
| O1 | C3 | C4 | C7 | 0.1° | 0.2° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C4 | C7 | N | 179.8° | 0.1° |
| C5 | C4 | C7 | H71 | 54.9° | 120.1° |
| C5 | C4 | C7 | H72 | 54.6° | 120.0° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C7 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C7 | N | H71 | 125.3° | 120.0° |
| C4 | C7 | N | H72 | 125.2° | 120.0° |
| C4 | C7 | H71 | H72 | 112.4° | 120.0° |
| C4 | C7 | N | CA | 179.9° | 180.0° |
| C4 | C7 | N | H | 54.8° | 66.2° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| N | C7 | H71 | H72 | 112.4° | 120.0° |
| C7 | N | CA | H | 125.3° | 113.9° |
| C7 | N | CA | CB | 97.4° | 90.0° |
| C7 | N | CA | C | 141.3° | 150.1° |
| C7 | N | CA | HA | 21.9° | 29.9° |
| H71 | C7 | N | CA | 54.9° | 59.9° |
| H71 | C7 | N | H | 70.4° | 173.7° |
| H72 | C7 | N | CA | 54.7° | 60.0° |
| H72 | C7 | N | H | 179.9° | 53.8° |
| C8 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| N1 | C8 | N2 | HN2 | 115.0° | 0.1° |
| N2 | C8 | N1 | HN11 | 0.1° | 0.1° |
| N2 | C8 | N1 | HN12 | 125.4° | 180.0° |
| N | CA | CB | C | 121.2° | 120.1° |
| N | CA | CB | HA | 119.4° | 119.9° |
| N | CA | C | HA | 119.4° | 120.1° |
| N | CA | CB | HB1 | 180.0° | 60.1° |
| N | CA | CB | HB2 | 54.7° | 179.9° |
| N | CA | CB | HB3 | 54.7° | 60.0° |
| N | CA | C | O | 114.5° | 0.0° |
| N | CA | C | OXT | 65.3° | 180.0° |
| H | N | CA | CB | 137.3° | 156.2° |
| H | N | CA | C | 16.0° | 36.2° |
| H | N | CA | HA | 103.3° | 84.0° |
| CB | CA | C | HA | 119.3° | 119.9° |
| CA | CB | HB1 | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB3 | 125.3° | 120.1° |
| CA | CB | HB2 | HB3 | 117.9° | 120.0° |
| CB | CA | C | O | 124.3° | 120.0° |
| CB | CA | C | OXT | 55.9° | 60.0° |
| C | CA | CB | HB1 | 58.7° | 60.0° |
| C | CA | CB | HB2 | 175.9° | 60.0° |
| C | CA | CB | HB3 | 66.5° | 179.9° |
| CA | C | O | OXT | 179.8° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | HB1 | 60.6° | 180.0° |
| HA | CA | CB | HB2 | 64.8° | 60.0° |
| HA | CA | CB | HB3 | 174.1° | 59.9° |
| HA | CA | C | O | 4.9° | 120.1° |
| HA | CA | C | OXT | 175.3° | 59.9° |
| HB1 | CB | HB2 | HB3 | 117.9° | 120.0° |
| O | C | OXT | HXT | 0.2° | 0.0° |
