LWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N | sing | 1.35Å | 1.37Å | |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.37Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.55Å | 1.54Å | |
| C11 | O2 | sing | 1.44Å | 1.42Å | |
| C10 | C9 | sing | 1.54Å | 1.47Å | |
| O2 | C8 | sing | 1.44Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | doub | 1.21Å | 1.21Å | |
| C9 | C8 | sing | 1.55Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | N | 121.9° | 120.0° |
| O | C6 | C5 | 120.8° | 120.0° |
| N | C6 | C5 | 117.3° | 120.0° |
| C6 | N | H6 | 120.0° | 120.0° |
| C6 | N | H7 | 120.0° | 120.0° |
| C6 | C5 | C | 116.6° | 120.1° |
| C6 | C5 | C4 | 121.4° | 120.1° |
| C5 | C | C1 | 120.5° | 120.0° |
| C | C5 | C4 | 121.8° | 119.8° |
| C5 | C | H8 | 119.7° | 120.0° |
| C | C1 | C2 | 118.8° | 120.0° |
| C1 | C | H8 | 119.7° | 120.0° |
| C | C1 | H9 | 120.6° | 120.0° |
| C5 | C4 | C3 | 118.7° | 119.9° |
| C5 | C4 | H2 | 120.7° | 120.1° |
| C1 | C2 | C3 | 121.1° | 120.2° |
| C1 | C2 | N1 | 118.6° | 119.9° |
| C2 | C1 | H9 | 120.6° | 120.0° |
| C4 | C3 | C2 | 118.9° | 120.1° |
| C3 | C4 | H2 | 120.6° | 120.0° |
| C4 | C3 | H12 | 120.5° | 120.0° |
| C3 | C2 | N1 | 120.1° | 120.0° |
| C2 | C3 | H12 | 120.5° | 119.9° |
| C2 | N1 | C7 | 132.0° | 120.0° |
| C2 | N1 | H1 | 114.0° | 120.0° |
| N1 | C7 | C8 | 116.7° | 120.0° |
| N1 | C7 | O1 | 121.9° | 120.0° |
| C7 | N1 | H1 | 114.0° | 120.0° |
| C10 | C11 | O2 | 102.3° | 104.8° |
| C11 | C10 | C9 | 105.0° | 104.1° |
| C11 | C10 | H4 | 110.6° | 110.6° |
| C11 | C10 | H5 | 110.5° | 110.7° |
| C10 | C11 | H10 | 111.2° | 110.4° |
| C10 | C11 | H11 | 111.2° | 110.4° |
| C11 | O2 | C8 | 109.1° | 105.3° |
| O2 | C11 | H10 | 111.2° | 110.4° |
| O2 | C11 | H11 | 111.2° | 110.4° |
| C10 | C9 | C8 | 102.7° | 104.0° |
| C9 | C10 | H4 | 110.5° | 110.5° |
| C9 | C10 | H5 | 110.6° | 110.5° |
| C10 | C9 | H13 | 111.1° | 110.6° |
| C10 | C9 | H14 | 111.2° | 110.5° |
| O2 | C8 | C7 | 108.2° | 110.4° |
| O2 | C8 | C9 | 109.6° | 104.9° |
| O2 | C8 | H3 | 111.3° | 110.4° |
| C8 | C7 | O1 | 120.4° | 120.0° |
| C7 | C8 | C9 | 107.5° | 110.4° |
| C7 | C8 | H3 | 109.9° | 110.3° |
| C9 | C8 | H3 | 110.2° | 110.4° |
| C8 | C9 | H13 | 111.1° | 110.5° |
| C8 | C9 | H14 | 111.1° | 110.5° |
| H4 | C10 | H5 | 109.5° | 110.4° |
| H6 | N | H7 | 120.0° | 120.0° |
| H10 | C11 | H11 | 109.4° | 110.4° |
| H13 | C9 | H14 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | N | C5 | 177.9° | 180.0° |
| O | C6 | C5 | C | 7.2° | 179.9° |
| O | C6 | C5 | C4 | 168.6° | 0.0° |
| O | C6 | N | H6 | 0.0° | 179.9° |
| O | C6 | N | H7 | 180.0° | 0.0° |
| N | C6 | C5 | C | 174.9° | 0.0° |
| N | C6 | C5 | C4 | 9.4° | 180.0° |
| C6 | N | H6 | H7 | 180.0° | 180.0° |
| C6 | C5 | C | C4 | 175.7° | 180.0° |
| C6 | C5 | C | C1 | 174.8° | 180.0° |
| C6 | C5 | C4 | C3 | 173.2° | 180.0° |
| C6 | C5 | C4 | H2 | 6.8° | 0.3° |
| C5 | C6 | N | H6 | 177.9° | 0.0° |
| C5 | C6 | N | H7 | 2.1° | 180.0° |
| C6 | C5 | C | H8 | 5.2° | 0.1° |
| C5 | C | C1 | H8 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 1.8° | 0.1° |
| C | C5 | C4 | C3 | 2.3° | 0.0° |
| C | C5 | C4 | H2 | 177.7° | 179.7° |
| C5 | C | C1 | H9 | 178.2° | 180.0° |
| C1 | C | C5 | C4 | 0.9° | 0.0° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 3.1° | 0.1° |
| C | C1 | C2 | N1 | 178.1° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C5 | C | H8 | 179.1° | 180.0° |
| C5 | C4 | C3 | H12 | 179.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.7° | 0.0° |
| C1 | C2 | C3 | N1 | 174.9° | 179.9° |
| C1 | C2 | N1 | C7 | 167.8° | 144.9° |
| C1 | C2 | N1 | H1 | 12.2° | 35.4° |
| C2 | C1 | C | H8 | 178.2° | 180.0° |
| C1 | C2 | C3 | H12 | 178.3° | 179.8° |
| C4 | C3 | C2 | H12 | 180.0° | 179.7° |
| C4 | C3 | C2 | N1 | 176.6° | 180.0° |
| C3 | C2 | N1 | C7 | 17.2° | 35.1° |
| C3 | C2 | N1 | H1 | 162.8° | 144.6° |
| C2 | C3 | C4 | H2 | 179.0° | 179.7° |
| C3 | C2 | C1 | H9 | 176.9° | 180.0° |
| C2 | N1 | C7 | H1 | 180.0° | 179.7° |
| C2 | N1 | C7 | C8 | 176.8° | 175.7° |
| C2 | N1 | C7 | O1 | 14.8° | 4.3° |
| N1 | C2 | C1 | H9 | 1.9° | 0.1° |
| N1 | C2 | C3 | H12 | 3.4° | 0.3° |
| N1 | C7 | C8 | O2 | 0.6° | 178.0° |
| N1 | C7 | C8 | O1 | 168.6° | 180.0° |
| N1 | C7 | C8 | C9 | 118.9° | 66.5° |
| N1 | C7 | C8 | H3 | 121.1° | 55.7° |
| C10 | C11 | O2 | H10 | 118.9° | 118.8° |
| C10 | C11 | O2 | H11 | 118.8° | 118.9° |
| C11 | C10 | C9 | H4 | 119.3° | 118.7° |
| C11 | C10 | C9 | H5 | 119.3° | 118.8° |
| C10 | C11 | O2 | C8 | 25.8° | 40.5° |
| C11 | C10 | C9 | C8 | 28.1° | 0.0° |
| C11 | C10 | H4 | H5 | 122.0° | 122.8° |
| C10 | C11 | H10 | H11 | 123.3° | 122.3° |
| C11 | C10 | C9 | H13 | 90.8° | 118.7° |
| C11 | C10 | C9 | H14 | 147.1° | 118.6° |
| O2 | C11 | C10 | C9 | 33.8° | 24.0° |
| C11 | O2 | C8 | C7 | 125.8° | 159.4° |
| C11 | O2 | C8 | C9 | 8.9° | 40.5° |
| C11 | O2 | C8 | H3 | 113.4° | 78.4° |
| O2 | C11 | C10 | H4 | 153.1° | 142.6° |
| O2 | C11 | C10 | H5 | 85.5° | 94.7° |
| O2 | C11 | H10 | H11 | 123.3° | 122.3° |
| C10 | C9 | C8 | O2 | 13.1° | 23.9° |
| C10 | C9 | C8 | C7 | 104.3° | 142.8° |
| C10 | C9 | C8 | H13 | 118.9° | 118.7° |
| C10 | C9 | C8 | H14 | 118.9° | 118.7° |
| C10 | C9 | C8 | H3 | 135.9° | 95.0° |
| C9 | C10 | H4 | H5 | 122.1° | 122.5° |
| C9 | C10 | C11 | H10 | 152.7° | 142.8° |
| C9 | C10 | C11 | H11 | 85.0° | 94.9° |
| C10 | C9 | H13 | H14 | 123.1° | 122.7° |
| O2 | C8 | C7 | C9 | 118.3° | 115.5° |
| O2 | C8 | C7 | H3 | 121.7° | 122.3° |
| O2 | C8 | C7 | O1 | 169.2° | 2.1° |
| O2 | C8 | C9 | H3 | 122.9° | 118.9° |
| C8 | O2 | C11 | H10 | 144.7° | 159.3° |
| C8 | O2 | C11 | H11 | 93.1° | 78.5° |
| O2 | C8 | C9 | H13 | 105.9° | 94.8° |
| O2 | C8 | C9 | H14 | 132.0° | 142.6° |
| C7 | C8 | C9 | H3 | 119.8° | 122.2° |
| C8 | C7 | N1 | H1 | 3.2° | 4.6° |
| C7 | C8 | C9 | H13 | 136.8° | 24.2° |
| C7 | C8 | C9 | H14 | 14.7° | 98.5° |
| O1 | C7 | C8 | C9 | 72.5° | 113.4° |
| O1 | C7 | N1 | H1 | 165.2° | 175.4° |
| O1 | C7 | C8 | H3 | 47.5° | 124.3° |
| C8 | C9 | C10 | H4 | 147.5° | 118.7° |
| C8 | C9 | C10 | H5 | 91.1° | 118.8° |
| C8 | C9 | H13 | H14 | 123.1° | 122.6° |
| H2 | C4 | C3 | H12 | 1.0° | 0.1° |
| H3 | C8 | C9 | H13 | 17.0° | 146.4° |
| H3 | C8 | C9 | H14 | 105.1° | 23.7° |
| H4 | C10 | C11 | H10 | 88.0° | 98.5° |
| H4 | C10 | C11 | H11 | 34.2° | 23.7° |
| H4 | C10 | C9 | H13 | 28.5° | 122.6° |
| H4 | C10 | C9 | H14 | 93.6° | 0.1° |
| H5 | C10 | C11 | H10 | 33.4° | 24.1° |
| H5 | C10 | C11 | H11 | 155.6° | 146.4° |
| H5 | C10 | C9 | H13 | 149.9° | 0.2° |
| H5 | C10 | C9 | H14 | 27.8° | 122.6° |
| H8 | C | C1 | H9 | 1.8° | 0.1° |
