NAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.36Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C4A | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.44Å | Aromatic |
| C4A | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | C8A | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.44Å | Aromatic |
| C8A | C1 | doub | 1.41Å | 1.44Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.43Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | CA | sing | 1.53Å | 1.58Å | |
| CA | N | sing | 1.47Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.37Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.1° | 121.0° |
| C6 | C5 | C4A | 122.5° | 119.7° |
| C6 | C5 | H5 | 118.7° | 120.2° |
| C5 | C6 | H6 | 120.5° | 119.5° |
| C6 | C7 | C8 | 122.2° | 121.0° |
| C7 | C6 | H6 | 120.4° | 119.5° |
| C6 | C7 | H7 | 118.9° | 119.5° |
| C5 | C4A | C4 | 123.1° | 121.3° |
| C5 | C4A | C8A | 116.7° | 119.4° |
| C4A | C5 | H5 | 118.8° | 120.2° |
| C7 | C8 | C8A | 117.3° | 119.7° |
| C8 | C7 | H7 | 118.9° | 119.5° |
| C7 | C8 | H8 | 121.4° | 120.1° |
| C4 | C4A | C8A | 120.3° | 119.4° |
| C4A | C4 | C3 | 118.0° | 119.7° |
| C4A | C4 | H4 | 121.0° | 120.2° |
| C4A | C8A | C8 | 122.2° | 119.3° |
| C4A | C8A | C1 | 118.7° | 119.4° |
| C8 | C8A | C1 | 119.1° | 121.3° |
| C8A | C8 | H8 | 121.4° | 120.2° |
| C4 | C3 | C2 | 123.7° | 121.0° |
| C4 | C3 | H3 | 118.1° | 119.5° |
| C3 | C4 | H4 | 121.0° | 120.1° |
| C8A | C1 | C2 | 122.2° | 119.7° |
| C8A | C1 | H1 | 118.9° | 120.2° |
| C3 | C2 | C1 | 117.1° | 121.0° |
| C3 | C2 | C9 | 116.0° | 119.5° |
| C2 | C3 | H3 | 118.2° | 119.5° |
| C1 | C2 | C9 | 126.9° | 119.5° |
| C2 | C1 | H1 | 118.9° | 120.2° |
| C2 | C9 | CA | 108.0° | 109.5° |
| C2 | C9 | H91 | 110.0° | 109.5° |
| C2 | C9 | H92 | 110.0° | 109.5° |
| C9 | CA | N | 121.3° | 109.4° |
| C9 | CA | C | 109.1° | 109.5° |
| CA | C9 | H91 | 110.0° | 109.5° |
| CA | C9 | H92 | 110.0° | 109.5° |
| C9 | CA | HA | 100.7° | 109.5° |
| N | CA | C | 108.4° | 109.5° |
| N | CA | HA | 101.5° | 109.5° |
| CA | N | H | 109.5° | 110.9° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | C | O | 110.6° | 120.0° |
| CA | C | OXT | 128.6° | 120.0° |
| C | CA | HA | 115.8° | 109.5° |
| O | C | OXT | 120.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H91 | C9 | H92 | 108.9° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4A | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4A | C4 | 179.9° | 180.0° |
| C6 | C5 | C4A | C8A | 0.4° | 0.3° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4A | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C8A | 0.2° | 0.3° |
| C7 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C5 | C4A | C4 | C8A | 179.7° | 179.7° |
| C5 | C4A | C8A | C8 | 0.4° | 0.6° |
| C5 | C4A | C4 | C3 | 179.7° | 180.0° |
| C5 | C4A | C8A | C1 | 179.7° | 179.8° |
| C5 | C4A | C4 | H4 | 0.3° | 0.1° |
| C4A | C5 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C8A | C4A | 0.3° | 0.6° |
| C7 | C8 | C8A | H8 | 180.0° | 179.7° |
| C7 | C8 | C8A | C1 | 179.6° | 179.8° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C4 | C4A | C8A | C8 | 179.9° | 179.7° |
| C4A | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C4A | C8A | C1 | 0.6° | 0.5° |
| C4A | C4 | C3 | C2 | 0.2° | 0.0° |
| C4A | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C4A | C5 | H5 | 0.1° | 0.1° |
| C4A | C8A | C8 | C1 | 179.3° | 179.2° |
| C8A | C4A | C4 | C3 | 0.0° | 0.3° |
| C4A | C8A | C1 | C2 | 1.0° | 0.5° |
| C4A | C8A | C1 | H1 | 179.0° | 179.8° |
| C8A | C4A | C4 | H4 | 180.0° | 179.8° |
| C8A | C4A | C5 | H5 | 179.5° | 179.8° |
| C4A | C8A | C8 | H8 | 179.7° | 179.7° |
| C8 | C8A | C1 | C2 | 179.6° | 179.6° |
| C8 | C8A | C1 | H1 | 0.4° | 0.6° |
| C8A | C8 | C7 | H7 | 179.8° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C9 | 179.3° | 180.0° |
| C8A | C1 | C2 | C3 | 0.9° | 0.2° |
| C8A | C1 | C2 | H1 | 180.0° | 179.8° |
| C8A | C1 | C2 | C9 | 179.8° | 179.7° |
| C1 | C8A | C8 | H8 | 0.4° | 0.5° |
| C3 | C2 | C1 | C9 | 178.9° | 180.0° |
| C3 | C2 | C9 | CA | 87.4° | 90.0° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C9 | H91 | 152.5° | 30.0° |
| C3 | C2 | C9 | H92 | 32.6° | 150.0° |
| C1 | C2 | C9 | CA | 91.5° | 90.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C1 | C2 | C9 | H91 | 28.5° | 150.0° |
| C1 | C2 | C9 | H92 | 148.5° | 30.1° |
| C2 | C9 | CA | H91 | 120.0° | 120.0° |
| C2 | C9 | CA | H92 | 120.0° | 120.1° |
| C2 | C9 | CA | N | 80.3° | 65.0° |
| C2 | C9 | CA | C | 152.7° | 175.0° |
| C9 | C2 | C1 | H1 | 0.2° | 0.0° |
| C9 | C2 | C3 | H3 | 0.7° | 0.0° |
| C2 | C9 | H91 | H92 | 120.6° | 120.0° |
| C2 | C9 | CA | HA | 30.4° | 55.0° |
| C9 | CA | N | C | 127.3° | 120.0° |
| C9 | CA | N | HA | 110.3° | 120.0° |
| C9 | CA | C | HA | 112.7° | 120.0° |
| C9 | CA | C | O | 93.2° | 100.0° |
| C9 | CA | C | OXT | 94.5° | 80.0° |
| CA | C9 | H91 | H92 | 120.6° | 120.0° |
| C9 | CA | N | H | 180.0° | 176.0° |
| C9 | CA | N | H2 | 60.0° | 60.0° |
| N | CA | C | HA | 113.3° | 120.1° |
| N | CA | C | O | 40.9° | 20.0° |
| N | CA | C | OXT | 131.5° | 160.0° |
| N | CA | C9 | H91 | 159.7° | 175.0° |
| N | CA | C9 | H92 | 39.7° | 55.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| CA | C | O | OXT | 173.1° | 180.0° |
| C | CA | C9 | H91 | 32.7° | 55.0° |
| C | CA | C9 | H92 | 87.3° | 64.9° |
| C | CA | N | H | 52.7° | 64.0° |
| C | CA | N | H2 | 67.3° | 59.9° |
| CA | C | OXT | HXT | 171.7° | 179.9° |
| O | C | CA | HA | 154.1° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| OXT | C | CA | HA | 18.2° | 40.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H91 | C9 | CA | HA | 89.6° | 65.0° |
| H92 | C9 | CA | HA | 150.4° | 175.0° |
| HA | CA | N | H | 69.7° | 56.1° |
| HA | CA | N | H2 | 170.3° | 180.0° |
