ZJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.31Å | |
| C4 | O1 | doub | 1.22Å | 1.24Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N3 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C10 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C2 | C3 | N1 | 112.1° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | N1 | C4 | 123.5° | 120.0° |
| C3 | N1 | H8 | 118.3° | 120.0° |
| N1 | C3 | H7 | 108.8° | 109.4° |
| N1 | C3 | H6 | 108.8° | 109.5° |
| N1 | C4 | O1 | 120.8° | 119.9° |
| N1 | C4 | N2 | 118.3° | 120.0° |
| C4 | N1 | H8 | 118.3° | 120.0° |
| O1 | C4 | N2 | 120.9° | 120.0° |
| C4 | N2 | C5 | 125.3° | 120.6° |
| C4 | N2 | C8 | 121.5° | 120.4° |
| N2 | C5 | C6 | 111.2° | 108.8° |
| C5 | N2 | C8 | 113.0° | 119.0° |
| N2 | C5 | H9 | 109.0° | 109.2° |
| N2 | C5 | H10 | 109.1° | 110.0° |
| C5 | C6 | N3 | 108.7° | 108.7° |
| C6 | C5 | H9 | 109.0° | 109.6° |
| C6 | C5 | H10 | 109.0° | 109.6° |
| C5 | C6 | H12 | 109.7° | 109.6° |
| C5 | C6 | H11 | 109.7° | 109.7° |
| C6 | N3 | C7 | 111.2° | 118.8° |
| C6 | N3 | C9 | 120.8° | 120.6° |
| N3 | C6 | H12 | 109.7° | 109.6° |
| N3 | C6 | H11 | 109.7° | 109.6° |
| N3 | C7 | C8 | 110.4° | 108.7° |
| C7 | N3 | C9 | 128.0° | 120.6° |
| N3 | C7 | H13 | 109.2° | 109.5° |
| N3 | C7 | H14 | 109.3° | 109.6° |
| C7 | C8 | N2 | 111.6° | 108.7° |
| C8 | C7 | H13 | 109.3° | 109.6° |
| C8 | C7 | H14 | 109.2° | 109.6° |
| C7 | C8 | H16 | 108.9° | 109.6° |
| C7 | C8 | H15 | 109.0° | 109.6° |
| N3 | C9 | O2 | 119.1° | 120.0° |
| N3 | C9 | C10 | 123.4° | 120.0° |
| O2 | C9 | C10 | 117.3° | 120.0° |
| C9 | C10 | C11 | 131.1° | 126.0° |
| C9 | C10 | O3 | 118.9° | 126.0° |
| C10 | C11 | C12 | 107.1° | 106.7° |
| C11 | C10 | O3 | 110.0° | 108.0° |
| C10 | C11 | H17 | 126.5° | 126.6° |
| C11 | C12 | C13 | 106.0° | 107.1° |
| C12 | C11 | H17 | 126.4° | 126.7° |
| C11 | C12 | H18 | 127.0° | 126.4° |
| C12 | C13 | O3 | 110.3° | 108.7° |
| C12 | C13 | H19 | 124.9° | 125.6° |
| C13 | C12 | H18 | 127.0° | 126.4° |
| C13 | O3 | C10 | 106.6° | 109.4° |
| O3 | C13 | H19 | 124.8° | 125.7° |
| N2 | C8 | H16 | 109.0° | 109.5° |
| N2 | C8 | H15 | 108.9° | 109.7° |
| H9 | C5 | H10 | 109.5° | 109.7° |
| H12 | C6 | H11 | 109.5° | 109.7° |
| H13 | C7 | H14 | 109.5° | 109.8° |
| H16 | C8 | H15 | 109.4° | 109.6° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.4° | 120.1° |
| C1 | C2 | C3 | H5 | 120.4° | 120.0° |
| C1 | C2 | C3 | N1 | 94.2° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.8° | 120.0° |
| C1 | C2 | C3 | H7 | 26.2° | 60.0° |
| C1 | C2 | C3 | H6 | 145.4° | 60.0° |
| C2 | C3 | N1 | H7 | 120.4° | 120.0° |
| C2 | C3 | N1 | H6 | 120.4° | 120.0° |
| C2 | C3 | N1 | C4 | 124.6° | 180.0° |
| C2 | C3 | N1 | H8 | 55.4° | 0.4° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.9° | 120.0° |
| C2 | C3 | H7 | H6 | 118.8° | 120.0° |
| C3 | N1 | C4 | H8 | 180.0° | 179.7° |
| C3 | N1 | C4 | O1 | 3.8° | 5.2° |
| C3 | N1 | C4 | N2 | 177.5° | 174.9° |
| N1 | C3 | C2 | H4 | 145.4° | 59.9° |
| N1 | C3 | C2 | H5 | 26.2° | 60.0° |
| N1 | C3 | H7 | H6 | 118.8° | 120.0° |
| N1 | C4 | O1 | N2 | 178.7° | 179.9° |
| N1 | C4 | N2 | C5 | 3.5° | 5.5° |
| N1 | C4 | N2 | C8 | 172.6° | 173.9° |
| C4 | N1 | C3 | H7 | 115.0° | 60.0° |
| C4 | N1 | C3 | H6 | 4.2° | 60.0° |
| O1 | C4 | N2 | C5 | 177.7° | 174.4° |
| O1 | C4 | N2 | C8 | 6.1° | 6.2° |
| O1 | C4 | N1 | H8 | 176.2° | 174.5° |
| C4 | N2 | C5 | C8 | 176.4° | 179.3° |
| C4 | N2 | C5 | C6 | 129.6° | 124.7° |
| C4 | N2 | C8 | C7 | 132.4° | 124.6° |
| N2 | C4 | N1 | H8 | 2.5° | 5.4° |
| C4 | N2 | C5 | H9 | 110.1° | 115.7° |
| C4 | N2 | C5 | H10 | 9.4° | 4.7° |
| C4 | N2 | C8 | H16 | 107.3° | 4.8° |
| C4 | N2 | C8 | H15 | 12.0° | 115.6° |
| N2 | C5 | C6 | H9 | 120.3° | 119.3° |
| N2 | C5 | C6 | H10 | 120.3° | 120.3° |
| N2 | C5 | C6 | N3 | 57.8° | 49.0° |
| C5 | N2 | C8 | C7 | 51.0° | 54.8° |
| N2 | C5 | H9 | H10 | 119.2° | 120.6° |
| N2 | C5 | C6 | H12 | 177.6° | 168.8° |
| N2 | C5 | C6 | H11 | 62.1° | 70.7° |
| C5 | N2 | C8 | H16 | 69.3° | 174.6° |
| C5 | N2 | C8 | H15 | 171.4° | 65.1° |
| C5 | C6 | N3 | H12 | 119.9° | 119.7° |
| C5 | C6 | N3 | H11 | 119.9° | 119.8° |
| C5 | C6 | N3 | C7 | 60.9° | 55.2° |
| C5 | C6 | N3 | C9 | 119.0° | 125.0° |
| C6 | C5 | N2 | C8 | 54.0° | 54.6° |
| C6 | C5 | H9 | H10 | 119.2° | 120.3° |
| C5 | C6 | H12 | H11 | 120.4° | 120.5° |
| C6 | N3 | C7 | C9 | 180.0° | 179.8° |
| C6 | N3 | C7 | C8 | 58.7° | 55.4° |
| C6 | N3 | C9 | O2 | 23.3° | 7.8° |
| C6 | N3 | C9 | C10 | 153.1° | 172.2° |
| N3 | C6 | C5 | H9 | 62.5° | 70.3° |
| N3 | C6 | C5 | H10 | 178.0° | 169.3° |
| N3 | C6 | H12 | H11 | 120.4° | 120.4° |
| C6 | N3 | C7 | H13 | 178.9° | 64.3° |
| C6 | N3 | C7 | H14 | 61.4° | 175.2° |
| N3 | C7 | C8 | H13 | 120.1° | 119.7° |
| N3 | C7 | C8 | H14 | 120.1° | 119.8° |
| C7 | N3 | C9 | O2 | 156.7° | 172.4° |
| C7 | N3 | C9 | C10 | 26.9° | 7.6° |
| N3 | C7 | C8 | N2 | 52.6° | 49.4° |
| C7 | N3 | C6 | H12 | 179.2° | 174.9° |
| C7 | N3 | C6 | H11 | 58.9° | 64.6° |
| N3 | C7 | H13 | H14 | 119.6° | 120.4° |
| N3 | C7 | C8 | H16 | 67.7° | 169.1° |
| N3 | C7 | C8 | H15 | 172.9° | 70.5° |
| C8 | C7 | N3 | C9 | 121.3° | 124.8° |
| C7 | C8 | N2 | H16 | 120.3° | 119.8° |
| C7 | C8 | N2 | H15 | 120.3° | 119.9° |
| C8 | C7 | H13 | H14 | 119.6° | 120.5° |
| C7 | C8 | H16 | H15 | 119.0° | 120.4° |
| N3 | C9 | O2 | C10 | 176.6° | 180.0° |
| N3 | C9 | C10 | C11 | 178.0° | 172.7° |
| N3 | C9 | C10 | O3 | 4.1° | 7.7° |
| C9 | N3 | C6 | H12 | 0.8° | 5.3° |
| C9 | N3 | C6 | H11 | 121.1° | 115.2° |
| C9 | N3 | C7 | H13 | 1.1° | 115.5° |
| C9 | N3 | C7 | H14 | 118.6° | 5.0° |
| O2 | C9 | C10 | C11 | 5.6° | 7.2° |
| O2 | C9 | C10 | O3 | 172.4° | 172.3° |
| C9 | C10 | C11 | O3 | 178.1° | 179.6° |
| C9 | C10 | C11 | C12 | 177.9° | 179.7° |
| C9 | C10 | O3 | C13 | 179.0° | 179.7° |
| C9 | C10 | C11 | H17 | 2.0° | 0.3° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C11 | C10 | O3 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H18 | 179.2° | 180.0° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | O3 | 1.2° | 0.0° |
| C12 | C11 | C10 | O3 | 0.1° | 0.1° |
| C11 | C12 | C13 | H19 | 178.8° | 180.0° |
| C12 | C13 | O3 | H19 | 180.0° | 180.0° |
| C12 | C13 | O3 | C10 | 1.2° | 0.0° |
| C13 | C12 | C11 | H17 | 179.2° | 180.0° |
| O3 | C13 | C12 | H18 | 178.7° | 180.0° |
| C8 | N2 | C5 | H9 | 66.3° | 65.0° |
| C8 | N2 | C5 | H10 | 174.2° | 174.7° |
| N2 | C8 | C7 | H13 | 172.7° | 70.3° |
| N2 | C8 | C7 | H14 | 67.5° | 169.2° |
| N2 | C8 | H16 | H15 | 119.0° | 120.4° |
| C10 | O3 | C13 | H19 | 178.9° | 180.0° |
| O3 | C10 | C11 | H17 | 179.9° | 180.0° |
| H8 | N1 | C3 | H7 | 65.0° | 120.3° |
| H8 | N1 | C3 | H6 | 175.8° | 119.7° |
| H9 | C5 | C6 | H12 | 57.4° | 49.4° |
| H9 | C5 | C6 | H11 | 177.6° | 169.9° |
| H10 | C5 | C6 | H12 | 62.1° | 70.9° |
| H10 | C5 | C6 | H11 | 58.1° | 49.5° |
| H13 | C7 | C8 | H16 | 52.4° | 49.4° |
| H13 | C7 | C8 | H15 | 66.9° | 169.8° |
| H14 | C7 | C8 | H16 | 172.1° | 71.1° |
| H14 | C7 | C8 | H15 | 52.8° | 49.3° |
| H19 | C13 | C12 | H18 | 1.2° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 59.6° | 60.0° |
| H3 | C1 | C2 | H5 | 59.6° | 60.0° |
| H1 | C1 | C2 | H4 | 60.4° | 60.0° |
| H1 | C1 | C2 | H5 | 179.6° | 179.9° |
| H2 | C1 | C2 | H4 | 179.6° | 179.9° |
| H2 | C1 | C2 | H5 | 60.4° | 60.0° |
| H17 | C11 | C12 | H18 | 0.8° | 0.0° |
| H4 | C2 | C3 | H7 | 94.2° | 60.0° |
| H4 | C2 | C3 | H6 | 25.0° | 179.9° |
| H5 | C2 | C3 | H7 | 146.6° | 180.0° |
| H5 | C2 | C3 | H6 | 94.2° | 60.0° |
