LWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CB | C1 | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | N8 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | H14 | sing | 1.01Å | 1.00Å | |
| N8 | H15 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 121.3° | 120.0° |
| O | C | OXT | 120.7° | 120.0° |
| C | CA | CB | 109.8° | 109.5° |
| C | CA | N | 108.9° | 109.4° |
| C | CA | HA | 108.5° | 109.5° |
| CA | C | OXT | 118.0° | 120.0° |
| CA | CB | C1 | 110.5° | 109.5° |
| CB | CA | N | 111.9° | 109.4° |
| CB | CA | HA | 108.3° | 109.5° |
| CA | CB | H5 | 109.2° | 109.4° |
| CA | CB | H6 | 109.2° | 109.4° |
| CB | C1 | C2 | 119.3° | 120.0° |
| CB | C1 | C6 | 121.5° | 120.0° |
| C1 | CB | H5 | 109.2° | 109.5° |
| C1 | CB | H6 | 109.2° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.5° | 109.4° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 120.8° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C3 | C2 | H8 | 119.4° | 120.0° |
| C2 | C3 | H9 | 120.4° | 120.0° |
| C6 | C7 | N8 | 113.5° | 109.5° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C6 | C7 | H12 | 108.5° | 109.5° |
| C6 | C7 | H13 | 108.5° | 109.5° |
| N8 | C7 | H12 | 108.5° | 109.4° |
| N8 | C7 | H13 | 108.5° | 109.5° |
| C7 | N8 | H14 | 109.5° | 111.0° |
| C7 | N8 | H15 | 109.5° | 111.0° |
| C6 | C5 | C4 | 121.7° | 120.0° |
| C6 | C5 | H11 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | H9 | 120.3° | 120.0° |
| C3 | C4 | H10 | 120.2° | 120.0° |
| C5 | C4 | H10 | 120.1° | 120.0° |
| C4 | C5 | H11 | 119.1° | 120.0° |
| H | N | H2 | 109.4° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | N8 | H15 | 109.4° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 178.6° | 180.0° |
| O | C | CA | CB | 47.9° | 100.0° |
| O | C | CA | N | 74.9° | 20.0° |
| O | C | CA | HA | 166.0° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | N | 121.0° | 120.0° |
| C | CA | CB | HA | 118.3° | 120.1° |
| C | CA | CB | C1 | 179.8° | 174.1° |
| C | CA | N | HA | 118.4° | 120.0° |
| C | CA | N | H | 180.0° | 56.6° |
| C | CA | N | H2 | 60.0° | 179.4° |
| C | CA | CB | H5 | 60.1° | 65.8° |
| C | CA | CB | H6 | 59.6° | 54.2° |
| CA | C | OXT | HXT | 178.6° | 180.0° |
| CA | CB | C1 | H5 | 120.1° | 120.0° |
| CA | CB | C1 | H6 | 120.1° | 119.9° |
| CB | CA | N | HA | 120.0° | 120.0° |
| CA | CB | C1 | C2 | 97.1° | 92.9° |
| CA | CB | C1 | C6 | 82.2° | 87.4° |
| CB | CA | N | H | 58.5° | 63.4° |
| CB | CA | N | H2 | 178.5° | 60.5° |
| CA | CB | H5 | H6 | 119.5° | 119.9° |
| CB | CA | C | OXT | 130.7° | 80.0° |
| C1 | CB | CA | N | 59.2° | 65.9° |
| CB | C1 | C2 | C6 | 179.3° | 179.7° |
| CB | C1 | C2 | C3 | 179.6° | 179.9° |
| CB | C1 | C6 | C7 | 1.1° | 0.0° |
| CB | C1 | C6 | C5 | 179.4° | 179.8° |
| C1 | CB | CA | HA | 61.5° | 54.0° |
| C1 | CB | H5 | H6 | 119.6° | 120.1° |
| CB | C1 | C2 | H8 | 0.4° | 0.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 60.9° | 54.1° |
| N | CA | CB | H6 | 179.4° | 174.1° |
| N | CA | C | OXT | 106.5° | 160.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | CB | H5 | 23.1° | 27.1° |
| C2 | C1 | CB | H6 | 142.8° | 147.2° |
| C1 | C2 | C3 | H9 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C6 | C7 | C5 | 179.5° | 179.7° |
| C1 | C6 | C7 | N8 | 146.2° | 79.3° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | C1 | CB | H5 | 157.6° | 152.6° |
| C6 | C1 | CB | H6 | 37.9° | 32.5° |
| C6 | C1 | C2 | H8 | 179.7° | 179.7° |
| C1 | C6 | C5 | H11 | 179.8° | 179.7° |
| C1 | C6 | C7 | H12 | 93.2° | 160.8° |
| C1 | C6 | C7 | H13 | 25.6° | 40.7° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C6 | C7 | N8 | H12 | 120.6° | 120.0° |
| C6 | C7 | N8 | H13 | 120.6° | 120.0° |
| C7 | C6 | C5 | C4 | 179.3° | 179.7° |
| C7 | C6 | C5 | H11 | 0.6° | 0.0° |
| C6 | C7 | H12 | H13 | 118.2° | 120.0° |
| C6 | C7 | N8 | H14 | 180.0° | 56.0° |
| C6 | C7 | N8 | H15 | 60.0° | 180.0° |
| N8 | C7 | C6 | C5 | 34.3° | 100.5° |
| N8 | C7 | H12 | H13 | 118.2° | 120.0° |
| C7 | N8 | H14 | H15 | 120.0° | 124.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C6 | C5 | C4 | H11 | 180.0° | 179.7° |
| C6 | C5 | C4 | H10 | 179.8° | 179.8° |
| C5 | C6 | C7 | H12 | 86.3° | 19.5° |
| C5 | C6 | C7 | H13 | 154.9° | 139.5° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H8 | 179.8° | 180.0° |
| C3 | C4 | C5 | H11 | 179.8° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| H | N | CA | HA | 61.5° | 176.6° |
| H2 | N | CA | HA | 58.4° | 59.4° |
| HA | CA | CB | H5 | 178.4° | 174.1° |
| HA | CA | CB | H6 | 58.7° | 65.9° |
| HA | CA | C | OXT | 12.6° | 40.1° |
| H8 | C2 | C3 | H9 | 0.2° | 0.1° |
| H9 | C3 | C4 | H10 | 0.1° | 0.0° |
| H10 | C4 | C5 | H11 | 0.2° | 0.0° |
| H12 | C7 | N8 | H14 | 59.4° | 63.9° |
| H12 | C7 | N8 | H15 | 179.4° | 60.0° |
| H13 | C7 | N8 | H14 | 59.4° | 176.0° |
| H13 | C7 | N8 | H15 | 60.6° | 60.0° |
