NEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C7 | N | sing | 1.40Å | 1.42Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C14 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C12 | 106.0° | 109.7° |
| N2 | N1 | C11 | 111.6° | 108.1° |
| N2 | N1 | H1 | 124.2° | 125.9° |
| N2 | C12 | C13 | 111.5° | 108.7° |
| N2 | C12 | H11 | 124.2° | 125.7° |
| N1 | C11 | C13 | 106.4° | 106.6° |
| N1 | C11 | C10 | 131.5° | 133.7° |
| C11 | N1 | H1 | 124.2° | 126.0° |
| C12 | C13 | C11 | 104.4° | 106.9° |
| C12 | C13 | C7 | 137.6° | 133.6° |
| C13 | C12 | H11 | 124.2° | 125.7° |
| C13 | C11 | C10 | 122.1° | 119.7° |
| C11 | C13 | C7 | 118.0° | 119.5° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C11 | C10 | H5 | 120.6° | 119.9° |
| C13 | C7 | N | 119.3° | 120.2° |
| C13 | C7 | C8 | 119.8° | 119.6° |
| C10 | C9 | C8 | 120.6° | 120.7° |
| C9 | C10 | H5 | 120.6° | 120.0° |
| C10 | C9 | H12 | 119.7° | 119.7° |
| O | C6 | N | 124.0° | 120.0° |
| O | C6 | C5 | 122.3° | 120.0° |
| N | C7 | C8 | 120.9° | 120.2° |
| C7 | N | C6 | 127.7° | 120.0° |
| C7 | N | H10 | 116.1° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.4° |
| C7 | C8 | H4 | 119.7° | 119.8° |
| CL | C | C14 | 118.5° | 120.0° |
| CL | C | C1 | 119.5° | 120.0° |
| C9 | C8 | H4 | 119.6° | 119.8° |
| C8 | C9 | H12 | 119.7° | 119.6° |
| N | C6 | C5 | 113.6° | 120.0° |
| C6 | N | H10 | 116.1° | 120.0° |
| C6 | C5 | C4 | 113.0° | 109.5° |
| C6 | C5 | H2 | 108.6° | 109.5° |
| C6 | C5 | H3 | 108.6° | 109.5° |
| C | C14 | C4 | 119.8° | 120.0° |
| C14 | C | C1 | 121.9° | 120.0° |
| C | C14 | H9 | 120.1° | 120.0° |
| C14 | C4 | C5 | 119.5° | 120.0° |
| C14 | C4 | C3 | 118.9° | 120.0° |
| C4 | C14 | H9 | 120.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H8 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.0° |
| C4 | C5 | H2 | 108.6° | 109.4° |
| C4 | C5 | H3 | 108.6° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H7 | 120.0° | 120.0° |
| C2 | C1 | H8 | 120.7° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C2 | H7 | 120.0° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C11 | H1 | 180.0° | 179.7° |
| N1 | N2 | C12 | C13 | 0.0° | 0.2° |
| N2 | N1 | C11 | C13 | 0.5° | 0.3° |
| N2 | N1 | C11 | C10 | 180.0° | 179.8° |
| N1 | N2 | C12 | H11 | 180.0° | 179.6° |
| C12 | N2 | N1 | C11 | 0.3° | 0.0° |
| N2 | C12 | C13 | H11 | 180.0° | 179.9° |
| N2 | C12 | C13 | C11 | 0.3° | 0.4° |
| N2 | C12 | C13 | C7 | 178.8° | 180.0° |
| C12 | N2 | N1 | H1 | 179.7° | 179.8° |
| N1 | C11 | C13 | C12 | 0.5° | 0.4° |
| N1 | C11 | C13 | C10 | 179.5° | 180.0° |
| N1 | C11 | C13 | C7 | 178.9° | 179.9° |
| N1 | C11 | C10 | C9 | 179.5° | 180.0° |
| N1 | C11 | C10 | H5 | 0.5° | 0.1° |
| C12 | C13 | C11 | C7 | 179.4° | 179.6° |
| C12 | C13 | C11 | C10 | 180.0° | 179.6° |
| C12 | C13 | C7 | N | 0.0° | 0.5° |
| C12 | C13 | C7 | C8 | 180.0° | 179.5° |
| C13 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C13 | C7 | N | 179.1° | 180.0° |
| C11 | C13 | C7 | C8 | 0.9° | 0.0° |
| C13 | C11 | N1 | H1 | 179.5° | 180.0° |
| C13 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C13 | C12 | H11 | 179.7° | 179.5° |
| C10 | C11 | C13 | C7 | 0.7° | 0.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.7° | 0.1° |
| C10 | C11 | N1 | H1 | 0.0° | 0.0° |
| C11 | C10 | C9 | H12 | 179.3° | 180.0° |
| C13 | C7 | N | C8 | 180.0° | 180.0° |
| C13 | C7 | C8 | C9 | 0.3° | 0.0° |
| C13 | C7 | N | C6 | 55.6° | 155.1° |
| C13 | C7 | C8 | H4 | 179.7° | 179.9° |
| C13 | C7 | N | H10 | 124.4° | 24.9° |
| C7 | C13 | C12 | H11 | 1.2° | 0.1° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 179.5° | 180.0° |
| O | C6 | N | C7 | 0.1° | 5.5° |
| O | C6 | N | C5 | 176.8° | 179.9° |
| O | C6 | C5 | C4 | 15.5° | 0.1° |
| O | C6 | C5 | H2 | 136.0° | 120.0° |
| O | C6 | C5 | H3 | 105.0° | 120.0° |
| O | C6 | N | H10 | 179.9° | 174.5° |
| N | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | N | C6 | H10 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 176.8° | 174.5° |
| N | C7 | C8 | H4 | 0.3° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | N | C6 | 124.3° | 24.9° |
| C8 | C7 | N | H10 | 55.6° | 155.1° |
| C7 | C8 | C9 | H12 | 179.5° | 180.0° |
| CL | C | C14 | C1 | 176.9° | 179.5° |
| CL | C | C14 | C4 | 174.0° | 180.0° |
| CL | C | C1 | C2 | 176.0° | 179.7° |
| CL | C | C1 | H8 | 4.1° | 0.3° |
| CL | C | C14 | H9 | 6.0° | 0.5° |
| C8 | C9 | C10 | H5 | 179.3° | 180.0° |
| N | C6 | C5 | C4 | 161.4° | 180.0° |
| N | C6 | C5 | H2 | 40.9° | 60.1° |
| N | C6 | C5 | H3 | 78.0° | 60.0° |
| C6 | C5 | C4 | C14 | 105.9° | 90.3° |
| C6 | C5 | C4 | H2 | 120.5° | 120.0° |
| C6 | C5 | C4 | H3 | 120.5° | 120.0° |
| C6 | C5 | C4 | C3 | 70.7° | 90.0° |
| C6 | C5 | H2 | H3 | 118.4° | 120.0° |
| C5 | C6 | N | H10 | 3.2° | 5.6° |
| C | C14 | C4 | H9 | 180.0° | 179.5° |
| C | C14 | C4 | C5 | 173.7° | 179.8° |
| C | C14 | C4 | C3 | 3.0° | 0.5° |
| C14 | C | C1 | C2 | 0.9° | 0.2° |
| C14 | C | C1 | H8 | 179.1° | 179.8° |
| C4 | C14 | C | C1 | 2.8° | 0.5° |
| C14 | C4 | C5 | C3 | 176.6° | 179.7° |
| C14 | C4 | C3 | C2 | 1.2° | 0.3° |
| C14 | C4 | C5 | H2 | 133.6° | 29.7° |
| C14 | C4 | C5 | H3 | 14.7° | 149.7° |
| C14 | C4 | C3 | H6 | 178.8° | 179.7° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.9° | 0.1° |
| C | C1 | C2 | H7 | 179.1° | 180.0° |
| C1 | C | C14 | H9 | 177.1° | 180.0° |
| C5 | C4 | C3 | C2 | 175.4° | 179.9° |
| C4 | C5 | H2 | H3 | 118.4° | 120.0° |
| C5 | C4 | C3 | H6 | 4.6° | 0.1° |
| C5 | C4 | C14 | H9 | 6.3° | 0.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 49.8° | 150.0° |
| C3 | C4 | C5 | H3 | 168.7° | 30.0° |
| C4 | C3 | C2 | H7 | 179.3° | 180.0° |
| C3 | C4 | C14 | H9 | 177.0° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | H6 | 179.3° | 180.0° |
| C3 | C2 | C1 | H8 | 179.1° | 180.0° |
| H4 | C8 | C9 | H12 | 0.5° | 0.1° |
| H5 | C10 | C9 | H12 | 0.7° | 0.0° |
| H6 | C3 | C2 | H7 | 0.7° | 0.0° |
| H7 | C2 | C1 | H8 | 0.9° | 0.0° |
