ZLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C12 | sing | 1.39Å | 1.35Å | |
| N2 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C12 | N2 | 117.5° | 119.6° |
| N3 | C12 | C13 | 121.1° | 119.6° |
| C12 | N3 | H2 | 109.5° | 120.0° |
| C12 | N3 | H3 | 109.4° | 120.0° |
| C12 | N2 | C11 | 117.6° | 121.9° |
| N2 | C12 | C13 | 121.3° | 120.7° |
| N2 | C11 | C10 | 124.5° | 121.0° |
| N2 | C11 | H14 | 117.8° | 119.5° |
| C12 | C13 | C9 | 120.1° | 119.0° |
| C12 | C13 | H8 | 119.9° | 120.6° |
| C11 | C10 | C9 | 118.6° | 119.2° |
| C11 | C10 | H7 | 120.7° | 120.5° |
| C10 | C11 | H14 | 117.8° | 119.5° |
| C13 | C9 | C10 | 117.9° | 118.2° |
| C13 | C9 | C8 | 120.1° | 120.9° |
| C9 | C13 | H8 | 119.9° | 120.5° |
| C10 | C9 | C8 | 122.0° | 120.9° |
| C9 | C10 | H7 | 120.7° | 120.3° |
| C9 | C8 | C14 | 121.0° | 120.1° |
| C9 | C8 | C7 | 121.1° | 120.1° |
| C14 | C8 | C7 | 117.7° | 119.8° |
| C8 | C14 | C4 | 121.5° | 119.8° |
| C8 | C14 | H15 | 119.3° | 120.1° |
| C8 | C7 | C6 | 121.0° | 120.1° |
| C8 | C7 | H6 | 119.5° | 120.0° |
| C14 | C4 | N1 | 121.0° | 120.0° |
| C14 | C4 | C5 | 119.3° | 120.0° |
| C4 | C14 | H15 | 119.3° | 120.1° |
| O1 | C3 | N1 | 122.7° | 120.0° |
| O1 | C3 | C2 | 122.0° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.2° |
| C7 | C6 | H5 | 119.7° | 120.0° |
| C6 | C7 | H6 | 119.5° | 120.0° |
| N1 | C3 | C2 | 115.3° | 120.0° |
| C3 | N1 | C4 | 128.5° | 120.0° |
| C3 | N1 | H1 | 115.7° | 120.0° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C3 | C2 | H12 | 109.2° | 109.4° |
| C3 | C2 | H13 | 109.2° | 109.5° |
| N1 | C4 | C5 | 119.6° | 120.0° |
| C4 | N1 | H1 | 115.8° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | H4 | 120.1° | 119.9° |
| C6 | C5 | H4 | 120.1° | 119.9° |
| C5 | C6 | H5 | 119.7° | 119.9° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C1 | C2 | H12 | 109.2° | 109.4° |
| C1 | C2 | H13 | 109.2° | 109.5° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C12 | N2 | C13 | 176.5° | 179.7° |
| N3 | C12 | N2 | C11 | 179.5° | 180.0° |
| N3 | C12 | C13 | C9 | 178.0° | 179.7° |
| C12 | N3 | H2 | H3 | 120.0° | 179.9° |
| N3 | C12 | C13 | H8 | 2.0° | 0.3° |
| C12 | N2 | C11 | C10 | 1.5° | 0.0° |
| N2 | C12 | C13 | C9 | 1.5° | 0.5° |
| N2 | C12 | N3 | H2 | 0.0° | 0.0° |
| N2 | C12 | N3 | H3 | 120.0° | 180.0° |
| N2 | C12 | C13 | H8 | 178.4° | 180.0° |
| C12 | N2 | C11 | H14 | 178.5° | 180.0° |
| C11 | N2 | C12 | C13 | 2.9° | 0.3° |
| N2 | C11 | C10 | H14 | 180.0° | 180.0° |
| N2 | C11 | C10 | C9 | 1.2° | 0.0° |
| N2 | C11 | C10 | H7 | 178.7° | 179.7° |
| C12 | C13 | C9 | H8 | 180.0° | 179.5° |
| C12 | C13 | C9 | C10 | 1.3° | 0.6° |
| C12 | C13 | C9 | C8 | 175.9° | 179.5° |
| C13 | C12 | N3 | H2 | 176.5° | 179.7° |
| C13 | C12 | N3 | H3 | 63.4° | 0.2° |
| C11 | C10 | C9 | C13 | 2.6° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 174.5° | 179.7° |
| C13 | C9 | C10 | C8 | 177.1° | 179.9° |
| C13 | C9 | C8 | C14 | 6.1° | 180.0° |
| C13 | C9 | C8 | C7 | 169.0° | 0.6° |
| C13 | C9 | C10 | H7 | 177.4° | 180.0° |
| C10 | C9 | C8 | C14 | 176.9° | 0.0° |
| C10 | C9 | C8 | C7 | 8.1° | 179.5° |
| C10 | C9 | C13 | H8 | 178.8° | 180.0° |
| C9 | C10 | C11 | H14 | 178.7° | 180.0° |
| C9 | C8 | C14 | C7 | 175.2° | 179.4° |
| C9 | C8 | C14 | C4 | 177.6° | 180.0° |
| C9 | C8 | C7 | C6 | 177.6° | 179.7° |
| C9 | C8 | C7 | H6 | 2.4° | 0.3° |
| C8 | C9 | C10 | H7 | 5.5° | 0.1° |
| C8 | C9 | C13 | H8 | 4.1° | 0.0° |
| C9 | C8 | C14 | H15 | 2.4° | 0.5° |
| C8 | C14 | C4 | H15 | 180.0° | 179.5° |
| C14 | C8 | C7 | C6 | 2.5° | 0.3° |
| C8 | C14 | C4 | N1 | 179.9° | 179.7° |
| C8 | C14 | C4 | C5 | 2.3° | 0.5° |
| C14 | C8 | C7 | H6 | 177.5° | 179.7° |
| C7 | C8 | C14 | C4 | 2.4° | 0.5° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 2.4° | 0.0° |
| C8 | C7 | C6 | H5 | 177.6° | 180.0° |
| C7 | C8 | C14 | H15 | 177.5° | 180.0° |
| C14 | C4 | N1 | C3 | 21.2° | 144.6° |
| C14 | C4 | N1 | C5 | 177.8° | 179.8° |
| C14 | C4 | C5 | C6 | 2.2° | 0.3° |
| C14 | C4 | N1 | H1 | 158.8° | 35.6° |
| C14 | C4 | C5 | H4 | 177.9° | 179.8° |
| O1 | C3 | N1 | C2 | 180.0° | 179.9° |
| O1 | C3 | N1 | C4 | 8.0° | 4.4° |
| O1 | C3 | C2 | C1 | 95.1° | 0.1° |
| O1 | C3 | N1 | H1 | 172.0° | 175.3° |
| O1 | C3 | C2 | H12 | 25.0° | 120.0° |
| O1 | C3 | C2 | H13 | 144.7° | 119.9° |
| C7 | C6 | C5 | C4 | 2.2° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 177.8° | 179.9° |
| C3 | N1 | C4 | H1 | 180.0° | 179.7° |
| C3 | N1 | C4 | C5 | 161.0° | 35.1° |
| N1 | C3 | C2 | C1 | 84.8° | 180.0° |
| N1 | C3 | C2 | H12 | 155.0° | 60.1° |
| N1 | C3 | C2 | H13 | 35.3° | 60.0° |
| C2 | C3 | N1 | C4 | 172.0° | 175.7° |
| C3 | C2 | C1 | H12 | 120.2° | 119.9° |
| C3 | C2 | C1 | H13 | 120.1° | 120.1° |
| C2 | C3 | N1 | H1 | 8.0° | 4.6° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | H12 | H13 | 119.5° | 120.0° |
| N1 | C4 | C5 | C6 | 180.0° | 179.9° |
| N1 | C4 | C5 | H4 | 0.0° | 0.1° |
| N1 | C4 | C14 | H15 | 0.2° | 0.2° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | N1 | H1 | 19.0° | 144.6° |
| C4 | C5 | C6 | H5 | 177.8° | 180.0° |
| C5 | C4 | C14 | H15 | 177.7° | 179.9° |
| C5 | C6 | C7 | H6 | 177.6° | 180.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 119.6° | 120.0° |
| H4 | C5 | C6 | H5 | 2.2° | 0.1° |
| H5 | C6 | C7 | H6 | 2.4° | 0.0° |
| H7 | C10 | C11 | H14 | 1.3° | 0.3° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H12 | 59.8° | 60.0° |
| H9 | C1 | C2 | H13 | 59.9° | 60.0° |
| H10 | C1 | C2 | H12 | 179.8° | 60.0° |
| H10 | C1 | C2 | H13 | 60.1° | 180.0° |
| H11 | C1 | C2 | H12 | 60.2° | 180.0° |
| H11 | C1 | C2 | H13 | 179.9° | 60.0° |
