NZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.50Å | |
| O2 | C14 | doub | 1.21Å | 1.24Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | C11 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | C2 | 121.3° | 120.3° |
| C3 | C4 | H1 | 119.8° | 119.9° |
| C4 | C3 | H14 | 119.4° | 119.9° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | H1 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | 121.1° | 119.9° |
| C3 | C2 | C7 | 118.0° | 120.2° |
| C2 | C3 | H14 | 119.3° | 119.9° |
| C5 | C6 | C7 | 118.8° | 119.7° |
| C5 | C6 | C8 | 120.0° | 120.2° |
| C6 | C5 | H2 | 120.0° | 120.1° |
| C1 | C2 | C7 | 120.9° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C7 | C6 | 121.6° | 119.9° |
| C2 | C7 | H3 | 119.2° | 120.1° |
| C7 | C6 | C8 | 121.2° | 120.1° |
| C6 | C7 | H3 | 119.2° | 120.1° |
| C6 | C8 | O1 | 118.1° | 120.0° |
| C6 | C8 | N1 | 119.6° | 120.0° |
| O2 | C14 | N2 | 122.4° | 119.9° |
| O2 | C14 | C11 | 121.8° | 120.0° |
| O1 | C8 | N1 | 122.3° | 120.0° |
| C8 | N1 | C9 | 124.3° | 120.6° |
| C8 | N1 | C13 | 121.4° | 120.6° |
| C9 | C10 | C11 | 110.6° | 109.5° |
| C10 | C9 | N1 | 110.7° | 108.8° |
| C9 | C10 | H4 | 109.2° | 109.5° |
| C9 | C10 | H5 | 109.2° | 109.5° |
| C10 | C9 | H15 | 109.2° | 109.6° |
| C10 | C9 | H16 | 109.2° | 109.6° |
| C10 | C11 | C14 | 111.0° | 109.5° |
| C10 | C11 | C12 | 109.9° | 109.8° |
| C11 | C10 | H4 | 109.2° | 109.1° |
| C11 | C10 | H5 | 109.2° | 109.7° |
| C10 | C11 | H11 | 108.1° | 109.5° |
| C9 | N1 | C13 | 114.3° | 118.8° |
| N1 | C9 | H15 | 109.2° | 109.3° |
| N1 | C9 | H16 | 109.2° | 109.9° |
| N1 | C13 | C12 | 111.4° | 108.8° |
| N1 | C13 | H6 | 109.0° | 109.6° |
| N1 | C13 | H7 | 109.0° | 109.5° |
| N2 | C14 | C11 | 115.8° | 120.0° |
| C14 | N2 | H17 | 120.0° | 120.0° |
| C14 | N2 | H18 | 120.0° | 120.1° |
| C14 | C11 | C12 | 111.5° | 109.7° |
| C14 | C11 | H11 | 108.2° | 109.4° |
| C13 | C12 | C11 | 112.5° | 109.3° |
| C12 | C13 | H6 | 109.0° | 109.6° |
| C12 | C13 | H7 | 109.0° | 109.6° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C13 | C12 | H13 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.1° | 108.9° |
| C11 | C12 | H12 | 108.7° | 109.4° |
| C11 | C12 | H13 | 108.7° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.6° |
| H6 | C13 | H7 | 109.5° | 109.7° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.7° |
| H17 | N2 | H18 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H14 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | C8 | 178.7° | 180.0° |
| C5 | C4 | C3 | H14 | 179.9° | 180.0° |
| C3 | C2 | C1 | C7 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C7 | H3 | 179.2° | 179.9° |
| C3 | C2 | C1 | H8 | 90.2° | 90.0° |
| C3 | C2 | C1 | H9 | 149.8° | 30.0° |
| C3 | C2 | C1 | H10 | 29.8° | 150.0° |
| C5 | C6 | C7 | C2 | 0.7° | 0.0° |
| C5 | C6 | C7 | C8 | 178.5° | 179.9° |
| C5 | C6 | C8 | O1 | 63.3° | 129.1° |
| C5 | C6 | C8 | N1 | 115.6° | 50.8° |
| C6 | C5 | C4 | H1 | 179.8° | 179.6° |
| C5 | C6 | C7 | H3 | 179.3° | 179.9° |
| C1 | C2 | C7 | C6 | 179.6° | 180.0° |
| C1 | C2 | C7 | H3 | 0.4° | 0.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 0.0° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C8 | 179.2° | 179.9° |
| C7 | C2 | C1 | H8 | 90.2° | 90.0° |
| C7 | C2 | C1 | H9 | 29.8° | 150.0° |
| C7 | C2 | C1 | H10 | 149.8° | 30.1° |
| C7 | C2 | C3 | H14 | 179.6° | 179.9° |
| C7 | C6 | C8 | O1 | 115.2° | 50.8° |
| C7 | C6 | C8 | N1 | 65.9° | 129.3° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C8 | O1 | N1 | 178.8° | 179.9° |
| C6 | C8 | N1 | C9 | 15.3° | 4.0° |
| C6 | C8 | N1 | C13 | 163.0° | 176.2° |
| C8 | C6 | C5 | H2 | 1.3° | 0.1° |
| C8 | C6 | C7 | H3 | 0.8° | 0.0° |
| O2 | C14 | C11 | C10 | 76.4° | 0.0° |
| O2 | C14 | N2 | C11 | 179.4° | 180.0° |
| O2 | C14 | C11 | C12 | 46.5° | 120.6° |
| O2 | C14 | C11 | H11 | 165.2° | 120.0° |
| O2 | C14 | N2 | H17 | 0.0° | 180.0° |
| O2 | C14 | N2 | H18 | 180.0° | 0.0° |
| O1 | C8 | N1 | C9 | 165.9° | 175.9° |
| O1 | C8 | N1 | C13 | 15.8° | 3.9° |
| C8 | N1 | C9 | C10 | 146.7° | 126.6° |
| C8 | N1 | C9 | C13 | 178.4° | 179.8° |
| C8 | N1 | C13 | C12 | 152.2° | 126.4° |
| C8 | N1 | C13 | H6 | 87.5° | 6.6° |
| C8 | N1 | C13 | H7 | 31.9° | 113.8° |
| C8 | N1 | C9 | H15 | 26.5° | 113.8° |
| C8 | N1 | C9 | H16 | 93.1° | 6.6° |
| C9 | C10 | C11 | H4 | 120.2° | 119.9° |
| C9 | C10 | C11 | H5 | 120.1° | 120.2° |
| C10 | C9 | N1 | H15 | 120.2° | 119.6° |
| C10 | C9 | N1 | H16 | 120.2° | 120.0° |
| C10 | C9 | N1 | C13 | 31.8° | 53.6° |
| C9 | C10 | C11 | C14 | 157.3° | 178.6° |
| C9 | C10 | C11 | C12 | 33.5° | 60.9° |
| C9 | C10 | H4 | H5 | 119.4° | 120.1° |
| C9 | C10 | C11 | H11 | 84.2° | 58.7° |
| C10 | C9 | H15 | H16 | 119.5° | 120.3° |
| C11 | C10 | C9 | N1 | 66.0° | 54.3° |
| C10 | C11 | C14 | N2 | 103.0° | 180.0° |
| C10 | C11 | C14 | C12 | 122.9° | 120.5° |
| C10 | C11 | C14 | H11 | 118.4° | 120.0° |
| C10 | C11 | C12 | C13 | 26.6° | 61.0° |
| C10 | C11 | C12 | H11 | 117.7° | 119.9° |
| C11 | C10 | H4 | H5 | 119.5° | 120.1° |
| C10 | C11 | C12 | H12 | 147.1° | 58.9° |
| C10 | C11 | C12 | H13 | 93.8° | 179.0° |
| C11 | C10 | C9 | H15 | 173.9° | 65.2° |
| C11 | C10 | C9 | H16 | 54.2° | 174.4° |
| C9 | N1 | C13 | C12 | 29.3° | 53.8° |
| N1 | C9 | C10 | H4 | 173.9° | 65.3° |
| N1 | C9 | C10 | H5 | 54.2° | 174.5° |
| C9 | N1 | C13 | H6 | 90.9° | 173.6° |
| C9 | N1 | C13 | H7 | 149.6° | 66.0° |
| N1 | C9 | H15 | H16 | 119.5° | 120.5° |
| N1 | C13 | C12 | H6 | 120.3° | 119.8° |
| N1 | C13 | C12 | H7 | 120.3° | 119.7° |
| N1 | C13 | C12 | C11 | 61.2° | 54.6° |
| N1 | C13 | H6 | H7 | 119.1° | 120.3° |
| N1 | C13 | C12 | H12 | 178.4° | 65.3° |
| N1 | C13 | C12 | H13 | 59.3° | 174.6° |
| C13 | N1 | C9 | H15 | 151.9° | 66.0° |
| C13 | N1 | C9 | H16 | 88.4° | 173.6° |
| N2 | C14 | C11 | C12 | 134.1° | 59.5° |
| N2 | C14 | C11 | H11 | 15.4° | 60.0° |
| C14 | N2 | H17 | H18 | 180.0° | 180.0° |
| C14 | C11 | C12 | C13 | 96.9° | 178.6° |
| C14 | C11 | C12 | H11 | 118.8° | 119.8° |
| C14 | C11 | C10 | H4 | 82.5° | 61.5° |
| C14 | C11 | C10 | H5 | 37.2° | 58.5° |
| C14 | C11 | C12 | H12 | 23.6° | 61.4° |
| C14 | C11 | C12 | H13 | 142.7° | 58.7° |
| C11 | C14 | N2 | H17 | 179.4° | 0.0° |
| C11 | C14 | N2 | H18 | 0.6° | 180.0° |
| C13 | C12 | C11 | H12 | 120.5° | 120.0° |
| C13 | C12 | C11 | H13 | 120.4° | 120.0° |
| C12 | C13 | H6 | H7 | 119.1° | 120.4° |
| C13 | C12 | C11 | H11 | 144.4° | 58.9° |
| C13 | C12 | H12 | H13 | 118.6° | 120.1° |
| C12 | C11 | C10 | H4 | 153.7° | 59.0° |
| C12 | C11 | C10 | H5 | 86.6° | 179.0° |
| C11 | C12 | C13 | H6 | 59.1° | 174.4° |
| C11 | C12 | C13 | H7 | 178.5° | 65.1° |
| C11 | C12 | H12 | H13 | 118.6° | 120.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.3° |
| H1 | C4 | C3 | H14 | 0.1° | 0.2° |
| H4 | C10 | C11 | H11 | 36.0° | 178.5° |
| H4 | C10 | C9 | H15 | 53.7° | 175.3° |
| H4 | C10 | C9 | H16 | 66.0° | 54.9° |
| H5 | C10 | C11 | H11 | 155.6° | 61.5° |
| H5 | C10 | C9 | H15 | 66.0° | 55.1° |
| H5 | C10 | C9 | H16 | 174.4° | 65.3° |
| H6 | C13 | C12 | H12 | 61.3° | 54.5° |
| H6 | C13 | C12 | H13 | 179.5° | 65.7° |
| H7 | C13 | C12 | H12 | 58.1° | 175.0° |
| H7 | C13 | C12 | H13 | 61.0° | 54.8° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 95.2° | 178.8° |
| H11 | C11 | C12 | H13 | 23.9° | 61.1° |
