RHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | sing | 1.39Å | 1.35Å | |
| N4 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C12 | sing | 1.39Å | 1.35Å | |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C11 | N4 | 117.2° | 119.6° |
| N3 | C11 | C10 | 121.6° | 119.6° |
| C11 | N3 | H5 | 109.5° | 120.0° |
| C11 | N3 | H6 | 109.5° | 120.0° |
| C11 | N4 | C12 | 119.0° | 121.8° |
| N4 | C11 | C10 | 121.2° | 120.8° |
| N4 | C12 | N5 | 117.5° | 119.6° |
| N4 | C12 | C13 | 122.1° | 120.8° |
| N5 | C12 | C13 | 120.3° | 119.6° |
| C12 | N5 | H9 | 109.5° | 120.0° |
| C12 | N5 | H10 | 109.5° | 120.0° |
| C11 | C10 | C9 | 120.5° | 119.1° |
| C11 | C10 | H12 | 119.8° | 120.5° |
| C12 | C13 | C9 | 119.9° | 119.1° |
| C12 | C13 | H13 | 120.1° | 120.5° |
| C10 | C9 | C13 | 117.1° | 118.3° |
| C10 | C9 | C6 | 122.0° | 120.8° |
| C9 | C10 | H12 | 119.7° | 120.4° |
| C13 | C9 | C6 | 120.6° | 120.8° |
| C9 | C13 | H13 | 120.1° | 120.4° |
| C9 | C6 | C7 | 121.0° | 119.9° |
| C9 | C6 | C5 | 121.5° | 119.9° |
| C7 | C6 | C5 | 117.3° | 120.2° |
| C6 | C7 | C8 | 119.5° | 119.6° |
| C6 | C7 | H11 | 120.2° | 120.2° |
| C6 | C5 | C4 | 123.1° | 120.5° |
| C6 | C5 | H8 | 118.4° | 119.8° |
| C7 | C8 | C3 | 122.3° | 120.0° |
| C7 | C8 | N1 | 131.7° | 134.1° |
| C8 | C7 | H11 | 120.2° | 120.2° |
| C5 | C4 | C3 | 118.4° | 120.0° |
| C5 | C4 | H7 | 120.8° | 120.0° |
| C4 | C5 | H8 | 118.4° | 119.7° |
| C3 | C8 | N1 | 106.0° | 106.0° |
| C8 | C3 | C4 | 119.3° | 119.6° |
| C8 | C3 | N2 | 109.7° | 107.0° |
| C8 | N1 | C1 | 125.6° | 126.3° |
| C8 | N1 | C2 | 106.1° | 107.3° |
| C4 | C3 | N2 | 131.0° | 133.4° |
| C3 | C4 | H7 | 120.8° | 120.0° |
| C1 | N1 | C2 | 128.3° | 126.3° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C3 | N2 | C2 | 103.9° | 109.7° |
| N1 | C2 | N2 | 114.3° | 110.1° |
| N1 | C2 | H4 | 122.8° | 125.0° |
| N2 | C2 | H4 | 122.8° | 124.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | N3 | H6 | 109.5° | 120.0° |
| H9 | N5 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | N4 | C10 | 179.0° | 180.0° |
| N3 | C11 | N4 | C12 | 179.2° | 179.9° |
| N3 | C11 | C10 | C9 | 179.1° | 180.0° |
| C11 | N3 | H5 | H6 | 120.0° | 179.9° |
| N3 | C11 | C10 | H12 | 0.9° | 0.1° |
| C11 | N4 | C12 | N5 | 179.7° | 180.0° |
| C11 | N4 | C12 | C13 | 0.3° | 0.0° |
| N4 | C11 | C10 | C9 | 1.9° | 0.0° |
| N4 | C11 | N3 | H5 | 0.0° | 0.1° |
| N4 | C11 | N3 | H6 | 120.0° | 180.0° |
| N4 | C11 | C10 | H12 | 178.2° | 180.0° |
| N4 | C12 | N5 | C13 | 179.4° | 180.0° |
| C12 | N4 | C11 | C10 | 0.1° | 0.0° |
| N4 | C12 | C13 | C9 | 2.3° | 0.0° |
| N4 | C12 | N5 | H9 | 0.0° | 0.0° |
| N4 | C12 | N5 | H10 | 120.0° | 180.0° |
| N4 | C12 | C13 | H13 | 177.7° | 180.0° |
| N5 | C12 | C13 | C9 | 178.3° | 180.0° |
| C12 | N5 | H9 | H10 | 120.0° | 180.0° |
| N5 | C12 | C13 | H13 | 1.7° | 0.0° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | C13 | 3.6° | 0.0° |
| C11 | C10 | C9 | C6 | 177.6° | 180.0° |
| C10 | C11 | N3 | H5 | 179.1° | 180.0° |
| C10 | C11 | N3 | H6 | 61.0° | 0.1° |
| C12 | C13 | C9 | C10 | 3.8° | 0.0° |
| C12 | C13 | C9 | H13 | 180.0° | 180.0° |
| C12 | C13 | C9 | C6 | 177.9° | 180.0° |
| C13 | C12 | N5 | H9 | 179.4° | 180.0° |
| C13 | C12 | N5 | H10 | 59.4° | 0.0° |
| C10 | C9 | C13 | C6 | 174.1° | 180.0° |
| C10 | C9 | C6 | C7 | 11.3° | 180.0° |
| C10 | C9 | C6 | C5 | 173.5° | 0.2° |
| C10 | C9 | C13 | H13 | 176.2° | 180.0° |
| C13 | C9 | C6 | C7 | 162.4° | 0.0° |
| C13 | C9 | C6 | C5 | 12.7° | 179.8° |
| C13 | C9 | C10 | H12 | 176.4° | 180.0° |
| C9 | C6 | C7 | C5 | 175.3° | 179.8° |
| C9 | C6 | C7 | C8 | 177.1° | 179.9° |
| C9 | C6 | C5 | C4 | 176.8° | 179.8° |
| C9 | C6 | C5 | H8 | 3.1° | 0.2° |
| C9 | C6 | C7 | H11 | 2.9° | 0.3° |
| C6 | C9 | C10 | H12 | 2.4° | 0.0° |
| C6 | C9 | C13 | H13 | 2.1° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 1.5° | 0.0° |
| C6 | C7 | C8 | C3 | 1.2° | 0.6° |
| C6 | C7 | C8 | N1 | 179.4° | 179.5° |
| C7 | C6 | C5 | H8 | 178.5° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.3° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H7 | 179.4° | 180.0° |
| C5 | C6 | C7 | H11 | 178.2° | 180.0° |
| C7 | C8 | C3 | N1 | 179.5° | 179.2° |
| C7 | C8 | C3 | C4 | 0.3° | 0.7° |
| C7 | C8 | N1 | C1 | 0.6° | 0.8° |
| C7 | C8 | C3 | N2 | 179.3° | 179.7° |
| C7 | C8 | N1 | C2 | 179.6° | 179.5° |
| C5 | C4 | C3 | C8 | 0.0° | 0.4° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 179.5° | 180.0° |
| C8 | C3 | C4 | N2 | 179.5° | 179.6° |
| C3 | C8 | N1 | C1 | 178.9° | 179.9° |
| C3 | C8 | N1 | C2 | 0.1° | 0.4° |
| C8 | C3 | N2 | C2 | 0.4° | 0.3° |
| C8 | C3 | C4 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H11 | 178.8° | 179.7° |
| N1 | C8 | C3 | C4 | 179.8° | 179.9° |
| C8 | N1 | C1 | C2 | 178.8° | 179.7° |
| N1 | C8 | C3 | N2 | 0.2° | 0.5° |
| C8 | N1 | C2 | N2 | 0.4° | 0.2° |
| C8 | N1 | C1 | H1 | 180.0° | 90.3° |
| C8 | N1 | C1 | H2 | 60.0° | 29.6° |
| C8 | N1 | C1 | H3 | 60.0° | 149.7° |
| C8 | N1 | C2 | H4 | 179.6° | 179.8° |
| N1 | C8 | C7 | H11 | 0.6° | 0.8° |
| C4 | C3 | N2 | C2 | 179.9° | 179.9° |
| C3 | C4 | C5 | H8 | 179.4° | 180.0° |
| C1 | N1 | C2 | N2 | 178.5° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | N1 | C2 | H4 | 1.4° | 0.0° |
| C3 | N2 | C2 | N1 | 0.5° | 0.1° |
| C3 | N2 | C2 | H4 | 179.5° | 179.9° |
| N2 | C3 | C4 | H7 | 0.5° | 0.1° |
| N1 | C2 | N2 | H4 | 180.0° | 180.0° |
| C2 | N1 | C1 | H1 | 1.3° | 90.1° |
| C2 | N1 | C1 | H2 | 118.8° | 150.0° |
| C2 | N1 | C1 | H3 | 121.2° | 30.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H7 | C4 | C5 | H8 | 0.7° | 0.0° |
