N6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.40Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.42Å | |
| N3 | C13 | trip | 1.14Å | 1.14Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.43Å | 1.44Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C14 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 117.5° | 121.9° |
| N1 | C3 | C2 | 123.9° | 120.8° |
| N1 | C3 | H12 | 118.1° | 119.6° |
| N1 | C4 | C5 | 122.9° | 120.8° |
| N1 | C4 | H1 | 118.5° | 119.6° |
| C3 | C2 | N | 118.9° | 120.4° |
| C3 | C2 | C1 | 117.9° | 119.1° |
| C2 | C3 | H12 | 118.0° | 119.6° |
| C4 | C5 | C1 | 120.6° | 119.1° |
| C4 | C5 | N2 | 119.1° | 120.5° |
| C5 | C4 | H1 | 118.6° | 119.6° |
| N | C2 | C1 | 123.2° | 120.4° |
| C2 | N | H13 | 109.5° | 120.0° |
| C2 | N | H14 | 109.5° | 120.0° |
| C2 | C1 | C5 | 117.2° | 118.3° |
| C2 | C1 | C | 121.5° | 120.9° |
| C1 | C5 | N2 | 120.2° | 120.4° |
| C5 | C1 | C | 121.3° | 120.8° |
| C5 | N2 | C6 | 124.8° | 120.0° |
| C5 | N2 | H8 | 117.6° | 120.0° |
| N3 | C13 | C12 | 178.1° | 180.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C13 | C12 | C14 | 119.5° | 120.1° |
| C13 | C12 | C11 | 120.5° | 120.2° |
| N2 | C6 | O | 124.0° | 120.0° |
| N2 | C6 | C7 | 114.3° | 120.0° |
| C6 | N2 | H8 | 117.6° | 120.0° |
| O | C6 | C7 | 121.7° | 120.0° |
| C6 | C7 | C8 | 110.5° | 109.5° |
| C6 | C7 | H2 | 109.2° | 109.5° |
| C6 | C7 | H3 | 109.2° | 109.4° |
| C12 | C14 | C8 | 120.3° | 119.8° |
| C14 | C12 | C11 | 120.1° | 119.7° |
| C12 | C14 | H7 | 119.9° | 120.1° |
| C14 | C8 | C7 | 119.9° | 119.9° |
| C14 | C8 | C9 | 119.1° | 120.2° |
| C8 | C14 | H7 | 119.9° | 120.1° |
| C12 | C11 | C10 | 119.6° | 119.8° |
| C12 | C11 | H5 | 120.2° | 120.1° |
| C7 | C8 | C9 | 121.0° | 119.9° |
| C8 | C7 | H2 | 109.2° | 109.5° |
| C8 | C7 | H3 | 109.2° | 109.5° |
| C8 | C9 | C10 | 120.9° | 120.3° |
| C8 | C9 | H6 | 119.6° | 119.8° |
| C11 | C10 | C9 | 120.0° | 120.2° |
| C11 | C10 | H4 | 120.0° | 119.9° |
| C10 | C11 | H5 | 120.2° | 120.1° |
| C9 | C10 | H4 | 120.0° | 119.9° |
| C10 | C9 | H6 | 119.5° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H13 | N | H14 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | H12 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 0.3° | 0.0° |
| N1 | C3 | C2 | N | 177.2° | 180.0° |
| N1 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | N1 | C4 | H1 | 179.7° | 180.0° |
| C4 | N1 | C3 | C2 | 0.8° | 0.0° |
| N1 | C4 | C5 | H1 | 180.0° | 179.9° |
| N1 | C4 | C5 | C1 | 1.2° | 0.1° |
| N1 | C4 | C5 | N2 | 179.4° | 180.0° |
| C4 | N1 | C3 | H12 | 179.2° | 179.9° |
| C3 | C2 | N | C1 | 178.0° | 180.0° |
| C3 | C2 | C1 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C | 178.1° | 180.0° |
| C3 | C2 | N | H13 | 180.0° | 0.0° |
| C3 | C2 | N | H14 | 60.0° | 180.0° |
| C4 | C5 | C1 | C2 | 1.0° | 0.1° |
| C4 | C5 | C1 | N2 | 179.4° | 180.0° |
| C4 | C5 | C1 | C | 177.1° | 180.0° |
| C4 | C5 | N2 | C6 | 77.5° | 34.6° |
| C4 | C5 | N2 | H8 | 102.5° | 145.4° |
| N | C2 | C1 | C5 | 178.0° | 180.0° |
| N | C2 | C1 | C | 0.1° | 0.0° |
| N | C2 | C3 | H12 | 2.8° | 0.1° |
| C2 | N | H13 | H14 | 120.0° | 180.0° |
| C2 | C1 | C5 | C | 178.1° | 180.0° |
| C2 | C1 | C5 | N2 | 179.6° | 180.0° |
| C2 | C1 | C | H9 | 91.0° | 90.0° |
| C2 | C1 | C | H10 | 149.0° | 30.0° |
| C2 | C1 | C | H11 | 29.0° | 150.0° |
| C1 | C2 | C3 | H12 | 179.1° | 179.9° |
| C1 | C2 | N | H13 | 2.0° | 180.0° |
| C1 | C2 | N | H14 | 118.0° | 0.0° |
| C1 | C5 | N2 | C6 | 101.9° | 145.5° |
| C1 | C5 | C4 | H1 | 178.8° | 180.0° |
| C1 | C5 | N2 | H8 | 78.1° | 34.6° |
| C5 | C1 | C | H9 | 91.0° | 90.0° |
| C5 | C1 | C | H10 | 29.0° | 150.0° |
| C5 | C1 | C | H11 | 149.0° | 30.0° |
| N2 | C5 | C1 | C | 2.3° | 0.0° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| C5 | N2 | C6 | O | 3.4° | 4.4° |
| C5 | N2 | C6 | C7 | 174.3° | 175.6° |
| N2 | C5 | C4 | H1 | 0.6° | 0.0° |
| N3 | C13 | C12 | C14 | 15.6° | 104.4° |
| N3 | C13 | C12 | C11 | 163.2° | 75.9° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | C14 | C11 | 178.9° | 179.6° |
| C13 | C12 | C14 | C8 | 177.5° | 179.7° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | H5 | 0.1° | 0.1° |
| C13 | C12 | C14 | H7 | 2.5° | 0.3° |
| N2 | C6 | O | C7 | 177.5° | 180.0° |
| N2 | C6 | C7 | C8 | 158.1° | 180.0° |
| N2 | C6 | C7 | H2 | 81.7° | 60.0° |
| N2 | C6 | C7 | H3 | 38.0° | 60.0° |
| O | C6 | C7 | C8 | 24.1° | 0.0° |
| O | C6 | C7 | H2 | 96.1° | 120.0° |
| O | C6 | C7 | H3 | 144.3° | 120.0° |
| O | C6 | N2 | H8 | 176.6° | 175.6° |
| C6 | C7 | C8 | C14 | 70.7° | 90.2° |
| C6 | C7 | C8 | H2 | 120.1° | 120.0° |
| C6 | C7 | C8 | H3 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 107.4° | 90.0° |
| C6 | C7 | H2 | H3 | 119.5° | 120.0° |
| C7 | C6 | N2 | H8 | 5.7° | 4.4° |
| C12 | C14 | C8 | H7 | 180.0° | 179.9° |
| C12 | C14 | C8 | C7 | 175.3° | 180.0° |
| C12 | C14 | C8 | C9 | 2.9° | 0.2° |
| C14 | C12 | C11 | C10 | 1.1° | 0.4° |
| C14 | C12 | C11 | H5 | 179.0° | 179.7° |
| C8 | C14 | C12 | C11 | 1.4° | 0.1° |
| C14 | C8 | C7 | C9 | 178.1° | 179.8° |
| C14 | C8 | C9 | C10 | 1.9° | 0.3° |
| C14 | C8 | C7 | H2 | 169.1° | 149.7° |
| C14 | C8 | C7 | H3 | 49.4° | 29.7° |
| C14 | C8 | C9 | H6 | 178.1° | 179.8° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 2.0° | 0.4° |
| C12 | C11 | C10 | H4 | 178.0° | 179.7° |
| C11 | C12 | C14 | H7 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 176.2° | 180.0° |
| C8 | C7 | H2 | H3 | 119.5° | 120.0° |
| C7 | C8 | C9 | H6 | 3.8° | 0.0° |
| C7 | C8 | C14 | H7 | 4.7° | 0.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 12.7° | 30.0° |
| C9 | C8 | C7 | H3 | 132.4° | 150.0° |
| C8 | C9 | C10 | H4 | 179.5° | 180.0° |
| C9 | C8 | C14 | H7 | 177.1° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | H6 | 179.5° | 179.9° |
| C9 | C10 | C11 | H5 | 178.0° | 179.7° |
| H4 | C10 | C11 | H5 | 2.0° | 0.2° |
| H4 | C10 | C9 | H6 | 0.5° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
