LWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | sing | 1.40Å | 1.34Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C8 | O | sing | 1.43Å | 1.41Å | |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| O | C7 | sing | 1.43Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | 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) |
| N | C4 | C5 | 118.2° | 120.1° |
| N | C4 | C3 | 123.2° | 120.1° |
| C4 | N | H8 | 109.5° | 120.0° |
| C4 | N | H9 | 109.5° | 120.0° |
| C8 | C9 | N1 | 106.8° | 109.2° |
| C9 | C8 | O | 112.8° | 109.2° |
| C9 | C8 | H6 | 108.6° | 109.5° |
| C9 | C8 | H7 | 108.6° | 109.6° |
| C8 | C9 | H13 | 110.2° | 109.5° |
| C8 | C9 | H14 | 110.1° | 109.5° |
| C9 | N1 | C3 | 116.9° | 111.0° |
| C9 | N1 | C6 | 120.2° | 110.8° |
| N1 | C9 | H13 | 110.1° | 109.5° |
| N1 | C9 | H14 | 110.2° | 109.5° |
| C4 | C5 | C | 121.2° | 120.0° |
| C5 | C4 | C3 | 118.3° | 119.8° |
| C4 | C5 | H1 | 119.4° | 120.0° |
| C5 | C | C1 | 120.8° | 120.2° |
| C | C5 | H1 | 119.4° | 120.0° |
| C5 | C | H10 | 119.6° | 119.9° |
| C4 | C3 | N1 | 116.4° | 120.1° |
| C4 | C3 | C2 | 118.7° | 119.8° |
| C8 | O | C7 | 116.9° | 113.8° |
| O | C8 | H6 | 108.7° | 109.5° |
| O | C8 | H7 | 108.6° | 109.5° |
| C | C1 | C2 | 119.6° | 120.2° |
| C1 | C | H10 | 119.6° | 119.9° |
| C | C1 | H11 | 120.2° | 119.9° |
| N1 | C3 | C2 | 124.8° | 120.0° |
| C3 | N1 | C6 | 116.8° | 111.0° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| C3 | C2 | H12 | 119.3° | 120.0° |
| N1 | C6 | C7 | 104.0° | 109.2° |
| N1 | C6 | H2 | 110.8° | 109.5° |
| N1 | C6 | H3 | 110.8° | 109.5° |
| C2 | C1 | H11 | 120.2° | 119.8° |
| C1 | C2 | H12 | 119.3° | 120.0° |
| O | C7 | C6 | 109.5° | 109.2° |
| O | C7 | H4 | 109.4° | 109.5° |
| O | C7 | H5 | 109.5° | 109.5° |
| C7 | C6 | H2 | 110.8° | 109.5° |
| C7 | C6 | H3 | 110.8° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.6° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | N | H9 | 109.5° | 120.0° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C5 | C3 | 173.8° | 179.7° |
| N | C4 | C5 | C | 170.2° | 179.7° |
| N | C4 | C3 | N1 | 11.9° | 0.3° |
| N | C4 | C3 | C2 | 171.1° | 179.7° |
| N | C4 | C5 | H1 | 9.8° | 0.3° |
| C4 | N | H8 | H9 | 120.0° | 179.9° |
| C8 | C9 | N1 | H13 | 119.6° | 119.9° |
| C8 | C9 | N1 | H14 | 119.6° | 120.0° |
| C9 | C8 | O | H6 | 120.5° | 120.0° |
| C9 | C8 | O | H7 | 120.5° | 120.0° |
| C8 | C9 | N1 | C3 | 139.5° | 177.6° |
| C8 | C9 | N1 | C6 | 12.0° | 58.6° |
| C9 | C8 | O | C7 | 35.7° | 58.6° |
| C9 | C8 | H6 | H7 | 118.5° | 120.2° |
| C8 | C9 | H13 | H14 | 121.3° | 120.1° |
| C9 | N1 | C3 | C4 | 96.3° | 116.4° |
| N1 | C9 | C8 | O | 54.8° | 56.8° |
| C9 | N1 | C3 | C6 | 152.5° | 123.7° |
| C9 | N1 | C3 | C2 | 86.8° | 63.7° |
| C9 | N1 | C6 | C7 | 44.2° | 58.6° |
| C9 | N1 | C6 | H2 | 75.0° | 61.3° |
| C9 | N1 | C6 | H3 | 163.3° | 178.6° |
| N1 | C9 | C8 | H6 | 175.3° | 176.8° |
| N1 | C9 | C8 | H7 | 65.7° | 63.1° |
| N1 | C9 | H13 | H14 | 121.3° | 120.1° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 2.5° | 0.0° |
| C5 | C4 | C3 | N1 | 174.7° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | N | H8 | 180.0° | 179.7° |
| C5 | C4 | N | H9 | 60.0° | 0.3° |
| C4 | C5 | C | H10 | 177.5° | 180.0° |
| C | C5 | C4 | C3 | 3.6° | 0.0° |
| C5 | C | C1 | H10 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C5 | C | C1 | H11 | 179.8° | 180.0° |
| C4 | C3 | N1 | C2 | 176.8° | 180.0° |
| C4 | C3 | N1 | C6 | 111.2° | 119.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 176.4° | 180.0° |
| C3 | C4 | N | H8 | 6.5° | 0.0° |
| C3 | C4 | N | H9 | 126.5° | 179.9° |
| C4 | C3 | C2 | H12 | 179.8° | 179.9° |
| C8 | O | C7 | C6 | 25.5° | 58.7° |
| C8 | O | C7 | H4 | 94.5° | 178.6° |
| C8 | O | C7 | H5 | 145.6° | 61.3° |
| O | C8 | H6 | H7 | 118.5° | 120.1° |
| O | C8 | C9 | H13 | 174.3° | 176.7° |
| O | C8 | C9 | H14 | 64.8° | 63.1° |
| C | C1 | C2 | C3 | 1.0° | 0.0° |
| C | C1 | C2 | H11 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 177.5° | 180.0° |
| C | C1 | C2 | H12 | 179.0° | 180.0° |
| N1 | C3 | C2 | C1 | 176.6° | 180.0° |
| C3 | N1 | C6 | C7 | 164.3° | 177.6° |
| C3 | N1 | C6 | H2 | 76.6° | 62.5° |
| C3 | N1 | C6 | H3 | 45.1° | 57.6° |
| N1 | C3 | C2 | H12 | 3.4° | 0.0° |
| C3 | N1 | C9 | H13 | 19.9° | 57.7° |
| C3 | N1 | C9 | H14 | 100.9° | 62.5° |
| C2 | C3 | N1 | C6 | 65.7° | 60.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11 | 179.0° | 180.0° |
| N1 | C6 | C7 | O | 63.9° | 56.8° |
| N1 | C6 | C7 | H2 | 119.1° | 119.9° |
| N1 | C6 | C7 | H3 | 119.1° | 119.9° |
| N1 | C6 | H2 | H3 | 122.5° | 120.1° |
| N1 | C6 | C7 | H4 | 56.1° | 176.7° |
| N1 | C6 | C7 | H5 | 176.0° | 63.1° |
| C6 | N1 | C9 | H13 | 131.6° | 178.6° |
| C6 | N1 | C9 | H14 | 107.6° | 61.3° |
| C2 | C1 | C | H10 | 179.8° | 180.0° |
| O | C7 | C6 | H4 | 120.0° | 119.9° |
| O | C7 | C6 | H5 | 120.0° | 119.9° |
| O | C7 | C6 | H2 | 55.2° | 63.1° |
| O | C7 | C6 | H3 | 176.9° | 176.8° |
| O | C7 | H4 | H5 | 120.0° | 120.1° |
| C7 | O | C8 | H6 | 156.2° | 178.6° |
| C7 | O | C8 | H7 | 84.8° | 61.3° |
| C7 | C6 | H2 | H3 | 122.5° | 120.1° |
| C6 | C7 | H4 | H5 | 120.0° | 120.1° |
| H1 | C5 | C | H10 | 2.5° | 0.0° |
| H2 | C6 | C7 | H4 | 175.2° | 56.8° |
| H2 | C6 | C7 | H5 | 64.8° | 177.0° |
| H3 | C6 | C7 | H4 | 63.1° | 63.4° |
| H3 | C6 | C7 | H5 | 56.9° | 56.8° |
| H6 | C8 | C9 | H13 | 65.2° | 63.3° |
| H6 | C8 | C9 | H14 | 55.7° | 56.8° |
| H7 | C8 | C9 | H13 | 53.8° | 56.8° |
| H7 | C8 | C9 | H14 | 174.7° | 176.9° |
| H10 | C | C1 | H11 | 0.2° | 0.0° |
| H11 | C1 | C2 | H12 | 1.0° | 0.1° |
