WRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 118.7° | 119.9° |
| C7 | C6 | C5 | 120.9° | 120.7° |
| C7 | C6 | H3 | 119.5° | 119.7° |
| C6 | C7 | H4 | 120.7° | 120.1° |
| C7 | C8 | N2 | 130.3° | 133.6° |
| C7 | C8 | C3 | 119.6° | 119.5° |
| C8 | C7 | H4 | 120.7° | 120.1° |
| C8 | N2 | C9 | 104.3° | 109.7° |
| N2 | C8 | C3 | 110.1° | 106.9° |
| N2 | C9 | N1 | 113.9° | 110.1° |
| N2 | C9 | H11 | 123.0° | 125.0° |
| C6 | C5 | C4 | 121.1° | 120.4° |
| C6 | C5 | H2 | 119.4° | 119.8° |
| C5 | C6 | H3 | 119.6° | 119.7° |
| C8 | C3 | N1 | 105.4° | 106.0° |
| C8 | C3 | C4 | 122.1° | 119.8° |
| C9 | N1 | C3 | 106.3° | 107.3° |
| C9 | N1 | C2 | 127.4° | 126.4° |
| N1 | C9 | H11 | 123.1° | 124.9° |
| C5 | C4 | C3 | 117.6° | 119.7° |
| C5 | C4 | H1 | 121.2° | 120.1° |
| C4 | C5 | H2 | 119.4° | 119.8° |
| N1 | C3 | C4 | 132.5° | 134.2° |
| C3 | N1 | C2 | 126.2° | 126.3° |
| C3 | C4 | H1 | 121.2° | 120.1° |
| N1 | C2 | C1 | 113.6° | 109.5° |
| N1 | C2 | H9 | 108.4° | 109.5° |
| N1 | C2 | H10 | 108.4° | 109.5° |
| C2 | C1 | O | 121.9° | 120.0° |
| C2 | C1 | N | 114.7° | 120.0° |
| C1 | C2 | H9 | 108.4° | 109.4° |
| C1 | C2 | H10 | 108.4° | 109.4° |
| O | C1 | N | 122.9° | 120.0° |
| C1 | N | C | 122.7° | 120.0° |
| C1 | N | H5 | 118.7° | 120.0° |
| C | N | H5 | 118.6° | 120.0° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 179.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.1° |
| C7 | C6 | C5 | C4 | 0.9° | 0.0° |
| C7 | C6 | C5 | H2 | 179.1° | 180.0° |
| C7 | C8 | N2 | C3 | 179.3° | 179.9° |
| C7 | C8 | N2 | C9 | 179.5° | 179.8° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C7 | C8 | C3 | N1 | 179.6° | 179.6° |
| C7 | C8 | C3 | C4 | 0.5° | 0.1° |
| C8 | C7 | C6 | H3 | 179.5° | 180.0° |
| C8 | N2 | C9 | N1 | 0.1° | 0.0° |
| N2 | C8 | C3 | N1 | 0.2° | 0.4° |
| N2 | C8 | C3 | C4 | 178.9° | 180.0° |
| N2 | C8 | C7 | H4 | 1.0° | 0.1° |
| C8 | N2 | C9 | H11 | 179.9° | 180.0° |
| C9 | N2 | C8 | C3 | 0.2° | 0.3° |
| N2 | C9 | N1 | H11 | 180.0° | 180.0° |
| N2 | C9 | N1 | C3 | 0.1° | 0.2° |
| N2 | C9 | N1 | C2 | 175.5° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C6 | C7 | H4 | 179.5° | 180.0° |
| C8 | C3 | N1 | C9 | 0.2° | 0.4° |
| C8 | C3 | C4 | C5 | 0.0° | 0.0° |
| C8 | C3 | N1 | C4 | 179.0° | 179.5° |
| C8 | C3 | N1 | C2 | 175.5° | 179.8° |
| C8 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C8 | C7 | H4 | 179.8° | 180.0° |
| C9 | N1 | C3 | C2 | 175.6° | 179.8° |
| C9 | N1 | C3 | C4 | 178.8° | 179.9° |
| C9 | N1 | C2 | C1 | 68.4° | 95.0° |
| C9 | N1 | C2 | H9 | 52.2° | 25.0° |
| C9 | N1 | C2 | H10 | 171.0° | 145.0° |
| C5 | C4 | C3 | N1 | 178.9° | 179.5° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.1° | 180.0° |
| C3 | N1 | C2 | C1 | 116.9° | 84.7° |
| N1 | C3 | C4 | H1 | 1.1° | 0.5° |
| C3 | N1 | C2 | H9 | 122.5° | 155.3° |
| C3 | N1 | C2 | H10 | 3.7° | 35.3° |
| C3 | N1 | C9 | H11 | 180.0° | 179.8° |
| C4 | C3 | N1 | C2 | 5.6° | 0.3° |
| C3 | C4 | C5 | H2 | 179.3° | 179.9° |
| N1 | C2 | C1 | H9 | 120.6° | 120.0° |
| N1 | C2 | C1 | H10 | 120.6° | 120.0° |
| N1 | C2 | C1 | O | 61.4° | 0.0° |
| N1 | C2 | C1 | N | 126.7° | 180.0° |
| N1 | C2 | H9 | H10 | 118.1° | 120.0° |
| C2 | N1 | C9 | H11 | 4.5° | 0.0° |
| C2 | C1 | O | N | 171.2° | 180.0° |
| C2 | C1 | N | C | 134.6° | 180.0° |
| C2 | C1 | N | H5 | 45.4° | 0.0° |
| C1 | C2 | H9 | H10 | 118.1° | 120.0° |
| O | C1 | N | C | 37.2° | 0.0° |
| O | C1 | N | H5 | 142.8° | 180.0° |
| O | C1 | C2 | H9 | 59.3° | 120.0° |
| O | C1 | C2 | H10 | 178.0° | 120.0° |
| C1 | N | C | H5 | 180.0° | 180.0° |
| C1 | N | C | H6 | 180.0° | 60.0° |
| C1 | N | C | H7 | 60.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 180.0° |
| N | C1 | C2 | H9 | 112.6° | 60.0° |
| N | C1 | C2 | H10 | 6.1° | 60.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C | H6 | H8 | 120.0° | 120.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H2 | C5 | C6 | H3 | 0.9° | 0.1° |
| H3 | C6 | C7 | H4 | 0.5° | 0.0° |
| H5 | N | C | H6 | 0.0° | 120.0° |
| H5 | N | C | H7 | 120.0° | 120.0° |
| H5 | N | C | H8 | 120.0° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
