73X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.44Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.79Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N | C9 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.79Å | |
| N4 | C13 | sing | 1.39Å | 1.36Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| N1 | C10 | sing | 1.40Å | 1.40Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C13 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | N5 | sing | 1.39Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N | 98.0° | 109.4° |
| C6 | C7 | N1 | 110.4° | 109.4° |
| C6 | C7 | H8 | 109.3° | 109.5° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C7 | C6 | H10 | 112.3° | 109.5° |
| C7 | C6 | H11 | 112.2° | 109.5° |
| C6 | N | C5 | 120.8° | 111.0° |
| C6 | N | C9 | 117.0° | 110.9° |
| N | C6 | H10 | 112.3° | 109.5° |
| N | C6 | H11 | 112.3° | 109.4° |
| C | C1 | C2 | 118.8° | 120.0° |
| C1 | C | C5 | 120.7° | 120.0° |
| C | C1 | H1 | 120.6° | 120.0° |
| C1 | C | H3 | 119.6° | 120.0° |
| C1 | C2 | CL1 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C | C5 | N | 119.3° | 120.0° |
| C | C5 | C4 | 120.0° | 119.9° |
| C5 | C | H3 | 119.6° | 120.0° |
| CL1 | C2 | C3 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | CL | 119.2° | 120.0° |
| N | C5 | C4 | 120.7° | 120.1° |
| C5 | N | C9 | 122.1° | 111.0° |
| C5 | C4 | C3 | 119.0° | 119.9° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C7 | N1 | C10 | 115.5° | 111.0° |
| C7 | N1 | C8 | 125.3° | 110.9° |
| N1 | C7 | H8 | 109.2° | 109.5° |
| N1 | C7 | H9 | 109.2° | 109.4° |
| N | C9 | C8 | 106.1° | 109.4° |
| N | C9 | H4 | 110.3° | 109.5° |
| N | C9 | H5 | 110.3° | 109.5° |
| C4 | C3 | CL | 120.0° | 120.0° |
| C3 | C4 | H2 | 120.5° | 120.1° |
| N4 | C13 | C10 | 121.0° | 120.5° |
| N4 | C13 | N3 | 120.1° | 120.6° |
| C13 | N4 | H12 | 109.5° | 120.0° |
| C13 | N4 | H13 | 109.5° | 119.9° |
| C9 | C8 | N1 | 113.5° | 109.4° |
| C8 | C9 | H4 | 110.3° | 109.5° |
| C8 | C9 | H5 | 110.3° | 109.5° |
| C9 | C8 | H6 | 108.5° | 109.5° |
| C9 | C8 | H7 | 108.5° | 109.5° |
| C10 | N1 | C8 | 119.2° | 111.0° |
| N1 | C10 | C13 | 121.7° | 120.8° |
| N1 | C10 | C11 | 119.3° | 120.8° |
| N1 | C8 | H6 | 108.4° | 109.5° |
| N1 | C8 | H7 | 108.4° | 109.5° |
| C10 | C13 | N3 | 118.9° | 118.9° |
| C13 | C10 | C11 | 119.0° | 118.4° |
| C13 | N3 | C12 | 121.1° | 120.7° |
| C10 | C11 | N2 | 120.0° | 119.2° |
| C10 | C11 | H16 | 120.0° | 120.4° |
| N3 | C12 | N2 | 120.4° | 121.8° |
| N3 | C12 | N5 | 120.4° | 119.1° |
| C11 | N2 | C12 | 120.6° | 120.9° |
| N2 | C11 | H16 | 120.0° | 120.4° |
| N2 | C12 | N5 | 119.1° | 119.1° |
| C12 | N5 | H14 | 109.5° | 120.0° |
| C12 | N5 | H15 | 109.5° | 120.0° |
| H4 | C9 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H12 | N4 | H13 | 109.4° | 120.1° |
| H14 | N5 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N | H10 | 118.1° | 120.0° |
| C7 | C6 | N | H11 | 118.1° | 120.0° |
| C7 | C6 | N | C5 | 94.1° | 176.8° |
| C6 | C7 | N1 | H8 | 120.2° | 120.0° |
| C6 | C7 | N1 | H9 | 120.1° | 120.0° |
| C7 | C6 | N | C9 | 81.7° | 59.3° |
| C6 | C7 | N1 | C10 | 152.8° | 176.8° |
| C6 | C7 | N1 | C8 | 29.3° | 59.3° |
| C6 | C7 | H8 | H9 | 119.6° | 120.1° |
| C7 | C6 | H10 | H11 | 125.3° | 120.1° |
| C6 | N | C5 | C | 28.9° | 124.1° |
| C6 | N | C5 | C9 | 175.5° | 123.9° |
| C6 | N | C5 | C4 | 152.3° | 56.2° |
| N | C6 | C7 | N1 | 55.2° | 58.3° |
| C6 | N | C9 | C8 | 64.5° | 59.3° |
| C6 | N | C9 | H4 | 176.0° | 60.7° |
| C6 | N | C9 | H5 | 55.0° | 179.2° |
| N | C6 | C7 | H8 | 175.3° | 178.3° |
| N | C6 | C7 | H9 | 65.0° | 61.6° |
| N | C6 | H10 | H11 | 125.4° | 120.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C | C5 | H3 | 180.0° | 180.0° |
| C | C1 | C2 | CL1 | 179.8° | 179.9° |
| C | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C | C5 | N | 179.3° | 180.0° |
| C1 | C | C5 | C4 | 0.6° | 0.2° |
| C2 | C1 | C | C5 | 0.5° | 0.1° |
| C1 | C2 | CL1 | C3 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | CL | 180.0° | 179.7° |
| C2 | C1 | C | H3 | 179.5° | 180.0° |
| C | C5 | N | C4 | 178.8° | 179.7° |
| C | C5 | N | C9 | 146.6° | 0.2° |
| C | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C | C1 | H1 | 179.5° | 180.0° |
| C | C5 | C4 | H2 | 179.6° | 179.8° |
| CL1 | C2 | C3 | C4 | 180.0° | 180.0° |
| CL1 | C2 | C3 | CL | 0.1° | 0.0° |
| CL1 | C2 | C1 | H1 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | CL | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| N | C5 | C4 | C3 | 179.1° | 180.0° |
| C5 | N | C9 | C8 | 111.2° | 176.8° |
| N | C5 | C4 | H2 | 0.9° | 0.0° |
| N | C5 | C | H3 | 0.7° | 0.0° |
| C5 | N | C9 | H4 | 8.3° | 63.3° |
| C5 | N | C9 | H5 | 129.3° | 56.8° |
| C5 | N | C6 | H10 | 24.1° | 56.7° |
| C5 | N | C6 | H11 | 147.9° | 63.3° |
| C4 | C5 | N | C9 | 32.1° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | CL | 180.0° | 180.0° |
| C4 | C5 | C | H3 | 179.4° | 179.7° |
| C7 | N1 | C8 | C9 | 10.6° | 59.3° |
| C7 | N1 | C10 | C8 | 178.1° | 123.8° |
| C7 | N1 | C10 | C13 | 74.5° | 170.3° |
| C7 | N1 | C10 | C11 | 104.2° | 10.5° |
| C7 | N1 | C8 | H6 | 110.0° | 179.3° |
| C7 | N1 | C8 | H7 | 131.2° | 60.7° |
| N1 | C7 | H8 | H9 | 119.5° | 120.0° |
| N1 | C7 | C6 | H10 | 173.3° | 178.4° |
| N1 | C7 | C6 | H11 | 62.9° | 61.6° |
| N | C9 | C8 | H4 | 119.5° | 119.9° |
| N | C9 | C8 | H5 | 119.4° | 120.0° |
| N | C9 | C8 | N1 | 22.2° | 58.4° |
| N | C9 | H4 | H5 | 121.5° | 120.1° |
| N | C9 | C8 | H6 | 98.4° | 178.4° |
| N | C9 | C8 | H7 | 142.8° | 61.6° |
| C9 | N | C6 | H10 | 160.2° | 179.3° |
| C9 | N | C6 | H11 | 36.4° | 60.7° |
| CL | C3 | C4 | H2 | 0.0° | 0.0° |
| N4 | C13 | C10 | N1 | 1.0° | 0.8° |
| N4 | C13 | C10 | N3 | 179.7° | 179.2° |
| N4 | C13 | C10 | C11 | 179.7° | 180.0° |
| N4 | C13 | N3 | C12 | 180.0° | 179.7° |
| C13 | N4 | H12 | H13 | 120.0° | 180.0° |
| C9 | C8 | N1 | C10 | 171.5° | 176.8° |
| C9 | C8 | N1 | H6 | 120.6° | 120.0° |
| C9 | C8 | N1 | H7 | 120.6° | 120.0° |
| C8 | C9 | H4 | H5 | 121.6° | 120.1° |
| C9 | C8 | H6 | H7 | 118.2° | 120.0° |
| N1 | C10 | C13 | C11 | 178.7° | 179.2° |
| N1 | C10 | C13 | N3 | 179.4° | 180.0° |
| N1 | C10 | C11 | N2 | 179.4° | 179.7° |
| C10 | N1 | C8 | H6 | 67.9° | 56.8° |
| C10 | N1 | C8 | H7 | 50.9° | 63.2° |
| C10 | N1 | C7 | H8 | 32.6° | 56.9° |
| C10 | N1 | C7 | H9 | 87.1° | 63.2° |
| N1 | C10 | C11 | H16 | 0.6° | 0.8° |
| C8 | N1 | C10 | C13 | 107.4° | 65.9° |
| C8 | N1 | C10 | C11 | 73.9° | 113.3° |
| N1 | C8 | C9 | H4 | 141.7° | 61.6° |
| N1 | C8 | C9 | H5 | 97.3° | 178.3° |
| N1 | C8 | H6 | H7 | 118.1° | 120.0° |
| C8 | N1 | C7 | H8 | 149.4° | 179.2° |
| C8 | N1 | C7 | H9 | 90.9° | 60.7° |
| C10 | C13 | N3 | C12 | 0.3° | 0.5° |
| C13 | C10 | C11 | N2 | 0.6° | 0.5° |
| C10 | C13 | N4 | H12 | 179.7° | 7.9° |
| C10 | C13 | N4 | H13 | 59.7° | 172.1° |
| C13 | C10 | C11 | H16 | 179.4° | 180.0° |
| N3 | C13 | C10 | C11 | 0.6° | 0.8° |
| C13 | N3 | C12 | N2 | 0.0° | 0.0° |
| C13 | N3 | C12 | N5 | 179.9° | 179.7° |
| N3 | C13 | N4 | H12 | 0.0° | 171.4° |
| N3 | C13 | N4 | H13 | 120.0° | 8.7° |
| C10 | C11 | N2 | H16 | 180.0° | 179.5° |
| C10 | C11 | N2 | C12 | 0.3° | 0.0° |
| N3 | C12 | N2 | C11 | 0.0° | 0.3° |
| N3 | C12 | N2 | N5 | 179.9° | 179.7° |
| N3 | C12 | N5 | H14 | 0.0° | 179.7° |
| N3 | C12 | N5 | H15 | 120.0° | 0.3° |
| C11 | N2 | C12 | N5 | 179.9° | 180.0° |
| N2 | C12 | N5 | H14 | 179.9° | 0.0° |
| N2 | C12 | N5 | H15 | 59.9° | 180.0° |
| C12 | N2 | C11 | H16 | 179.7° | 179.4° |
| C12 | N5 | H14 | H15 | 120.0° | 180.0° |
| H1 | C1 | C | H3 | 0.5° | 0.0° |
| H4 | C9 | C8 | H6 | 21.1° | 58.4° |
| H4 | C9 | C8 | H7 | 97.7° | 178.4° |
| H5 | C9 | C8 | H6 | 142.1° | 61.7° |
| H5 | C9 | C8 | H7 | 23.3° | 58.3° |
| H8 | C7 | C6 | H10 | 66.6° | 61.7° |
| H8 | C7 | C6 | H11 | 57.2° | 58.4° |
| H9 | C7 | C6 | H10 | 53.1° | 58.4° |
| H9 | C7 | C6 | H11 | 176.9° | 178.5° |
