ZOK
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 | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | F1 | sing | 1.40Å | 1.33Å | |
| C8 | F2 | sing | 1.40Å | 1.33Å | |
| C8 | F3 | sing | 1.40Å | 1.33Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O2 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.47Å | 1.48Å | |
| C10 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | 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 | 112.5° | 109.6° |
| C1 | C2 | N2 | 112.8° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.1° | 109.6° |
| C2 | C3 | N1 | 112.4° | 108.6° |
| C3 | C2 | N2 | 109.5° | 108.5° |
| C3 | C2 | H4 | 107.2° | 109.6° |
| C2 | C3 | H5 | 108.7° | 109.7° |
| C2 | C3 | H6 | 108.7° | 109.6° |
| C3 | N1 | C4 | 113.8° | 118.8° |
| C3 | N1 | C9 | 124.5° | 120.6° |
| N1 | C3 | H5 | 108.7° | 109.3° |
| N1 | C3 | H6 | 108.7° | 109.9° |
| N1 | C4 | C5 | 110.0° | 108.7° |
| C4 | N1 | C9 | 121.7° | 120.6° |
| N1 | C4 | H7 | 109.3° | 109.6° |
| N1 | C4 | H8 | 109.4° | 109.6° |
| C4 | C5 | N2 | 110.0° | 108.6° |
| C5 | C4 | H7 | 109.3° | 109.6° |
| C5 | C4 | H8 | 109.3° | 109.7° |
| C4 | C5 | H10 | 109.4° | 109.6° |
| C4 | C5 | H9 | 109.4° | 109.6° |
| C5 | N2 | C6 | 124.3° | 120.6° |
| C5 | N2 | C2 | 114.9° | 118.6° |
| N2 | C5 | H10 | 109.4° | 109.6° |
| N2 | C5 | H9 | 109.3° | 109.6° |
| N2 | C6 | O1 | 120.7° | 120.0° |
| N2 | C6 | N3 | 117.4° | 120.0° |
| C6 | N2 | C2 | 120.7° | 120.8° |
| O1 | C6 | N3 | 121.8° | 120.0° |
| C6 | N3 | C7 | 123.3° | 120.0° |
| C6 | N3 | H11 | 118.3° | 119.9° |
| N3 | C7 | C8 | 112.7° | 109.5° |
| C7 | N3 | H11 | 118.4° | 120.0° |
| N3 | C7 | H12 | 108.6° | 109.4° |
| N3 | C7 | H13 | 108.6° | 109.5° |
| C7 | C8 | F1 | 112.7° | 109.5° |
| C7 | C8 | F2 | 112.0° | 109.5° |
| C7 | C8 | F3 | 111.9° | 109.5° |
| C8 | C7 | H12 | 108.7° | 109.5° |
| C8 | C7 | H13 | 108.7° | 109.5° |
| F1 | C8 | F2 | 106.6° | 109.5° |
| F1 | C8 | F3 | 106.5° | 109.5° |
| F2 | C8 | F3 | 106.8° | 109.5° |
| N1 | C9 | O2 | 118.5° | 120.0° |
| N1 | C9 | C10 | 124.3° | 120.0° |
| O2 | C9 | C10 | 117.2° | 120.0° |
| C9 | C10 | C11 | 131.0° | 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 | H14 | 126.4° | 126.7° |
| C11 | C12 | C13 | 106.1° | 107.1° |
| C12 | C11 | H14 | 126.5° | 126.6° |
| C11 | C12 | H15 | 127.0° | 126.5° |
| C12 | C13 | O3 | 110.0° | 108.8° |
| C12 | C13 | H16 | 125.0° | 125.6° |
| C13 | C12 | H15 | 126.9° | 126.4° |
| C13 | O3 | C10 | 106.8° | 109.4° |
| O3 | C13 | H16 | 125.0° | 125.6° |
| N2 | C2 | H4 | 107.6° | 110.2° |
| H7 | C4 | H8 | 109.5° | 109.7° |
| H10 | C5 | H9 | 109.4° | 109.7° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 126.2° | 119.4° |
| C1 | C2 | C3 | H4 | 117.4° | 120.3° |
| C1 | C2 | C3 | N1 | 67.3° | 169.2° |
| C1 | C2 | N2 | C5 | 106.3° | 175.3° |
| C1 | C2 | N2 | C6 | 77.8° | 5.2° |
| C1 | C2 | N2 | H4 | 117.8° | 120.5° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 53.2° | 71.4° |
| C1 | C2 | C3 | H6 | 172.3° | 49.1° |
| C2 | C3 | N1 | H5 | 120.4° | 119.7° |
| C2 | C3 | N1 | H6 | 120.4° | 119.9° |
| C2 | C3 | N1 | C4 | 34.6° | 55.2° |
| C3 | C2 | N2 | C5 | 19.7° | 55.8° |
| C3 | C2 | N2 | C6 | 156.2° | 124.7° |
| C2 | C3 | N1 | C9 | 146.3° | 124.5° |
| C3 | C2 | N2 | H4 | 116.2° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 63.6° |
| C3 | C2 | C1 | H2 | 60.0° | 176.4° |
| C3 | C2 | C1 | H1 | 60.0° | 56.4° |
| C2 | C3 | H5 | H6 | 118.6° | 120.5° |
| C3 | N1 | C4 | C9 | 179.1° | 179.7° |
| C3 | N1 | C4 | C5 | 25.4° | 54.9° |
| C3 | N1 | C9 | O2 | 131.4° | 6.9° |
| C3 | N1 | C9 | C10 | 50.6° | 173.2° |
| N1 | C3 | C2 | N2 | 58.9° | 49.8° |
| C3 | N1 | C4 | H7 | 94.6° | 64.8° |
| C3 | N1 | C4 | H8 | 145.5° | 174.7° |
| N1 | C3 | C2 | H4 | 175.3° | 70.5° |
| N1 | C3 | H5 | H6 | 118.7° | 120.6° |
| N1 | C4 | C5 | H7 | 120.1° | 119.7° |
| N1 | C4 | C5 | H8 | 120.1° | 119.8° |
| N1 | C4 | C5 | N2 | 64.2° | 49.4° |
| C4 | N1 | C9 | O2 | 47.7° | 173.5° |
| C4 | N1 | C9 | C10 | 130.3° | 6.5° |
| N1 | C4 | H7 | H8 | 119.8° | 120.4° |
| N1 | C4 | C5 | H10 | 175.7° | 169.2° |
| N1 | C4 | C5 | H9 | 55.9° | 70.3° |
| C4 | N1 | C3 | H5 | 155.0° | 174.8° |
| C4 | N1 | C3 | H6 | 85.8° | 64.7° |
| C4 | C5 | N2 | H10 | 120.1° | 119.8° |
| C4 | C5 | N2 | H9 | 120.1° | 119.7° |
| C4 | C5 | N2 | C6 | 145.0° | 124.9° |
| C5 | C4 | N1 | C9 | 153.7° | 124.8° |
| C4 | C5 | N2 | C2 | 39.2° | 55.6° |
| C5 | C4 | H7 | H8 | 119.7° | 120.5° |
| C4 | C5 | H10 | H9 | 119.8° | 120.4° |
| C5 | N2 | C6 | C2 | 175.5° | 179.5° |
| C5 | N2 | C6 | O1 | 160.9° | 174.7° |
| C5 | N2 | C6 | N3 | 22.8° | 5.3° |
| N2 | C5 | C4 | H7 | 55.9° | 70.3° |
| N2 | C5 | C4 | H8 | 175.7° | 169.2° |
| N2 | C5 | H10 | H9 | 119.8° | 120.4° |
| C5 | N2 | C2 | H4 | 135.9° | 64.2° |
| N2 | C6 | O1 | N3 | 176.0° | 180.0° |
| N2 | C6 | N3 | C7 | 162.5° | 174.7° |
| N2 | C6 | N3 | H11 | 17.5° | 5.2° |
| C6 | N2 | C5 | H10 | 24.9° | 5.1° |
| C6 | N2 | C5 | H9 | 94.9° | 115.4° |
| C6 | N2 | C2 | H4 | 40.1° | 115.3° |
| O1 | C6 | N3 | C7 | 13.7° | 5.2° |
| O1 | C6 | N2 | C2 | 23.5° | 5.8° |
| O1 | C6 | N3 | H11 | 166.3° | 174.8° |
| C6 | N3 | C7 | H11 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 88.3° | 180.0° |
| N3 | C6 | N2 | C2 | 152.7° | 174.2° |
| C6 | N3 | C7 | H12 | 32.2° | 60.0° |
| C6 | N3 | C7 | H13 | 151.2° | 60.0° |
| N3 | C7 | C8 | H12 | 120.5° | 120.0° |
| N3 | C7 | C8 | H13 | 120.5° | 120.0° |
| N3 | C7 | C8 | F1 | 77.2° | 60.0° |
| N3 | C7 | C8 | F2 | 43.0° | 180.0° |
| N3 | C7 | C8 | F3 | 162.8° | 60.0° |
| N3 | C7 | H12 | H13 | 118.5° | 120.0° |
| C7 | C8 | F1 | F2 | 123.3° | 120.0° |
| C7 | C8 | F1 | F3 | 123.0° | 120.0° |
| C7 | C8 | F2 | F3 | 122.8° | 120.0° |
| C8 | C7 | N3 | H11 | 91.7° | 0.1° |
| C8 | C7 | H12 | H13 | 118.5° | 120.1° |
| F1 | C8 | F2 | F3 | 113.5° | 120.0° |
| F1 | C8 | C7 | H12 | 162.3° | 60.0° |
| F1 | C8 | C7 | H13 | 43.2° | 180.0° |
| F2 | C8 | C7 | H12 | 77.5° | 60.0° |
| F2 | C8 | C7 | H13 | 163.5° | 60.0° |
| F3 | C8 | C7 | H12 | 42.3° | 180.0° |
| F3 | C8 | C7 | H13 | 76.7° | 60.0° |
| N1 | C9 | O2 | C10 | 178.1° | 180.0° |
| N1 | C9 | C10 | C11 | 158.4° | 172.2° |
| N1 | C9 | C10 | O3 | 22.2° | 7.4° |
| C9 | N1 | C4 | H7 | 86.2° | 115.6° |
| C9 | N1 | C4 | H8 | 33.6° | 4.9° |
| C9 | N1 | C3 | H5 | 25.8° | 4.9° |
| C9 | N1 | C3 | H6 | 93.3° | 115.6° |
| O2 | C9 | C10 | C11 | 23.5° | 7.7° |
| O2 | C9 | C10 | O3 | 155.8° | 172.7° |
| C9 | C10 | C11 | O3 | 179.4° | 179.7° |
| C9 | C10 | C11 | C12 | 179.8° | 179.7° |
| C9 | C10 | O3 | C13 | 179.7° | 179.8° |
| C9 | C10 | C11 | H14 | 0.2° | 0.3° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | O3 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H15 | 179.0° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | O3 | 0.9° | 0.0° |
| C12 | C11 | C10 | O3 | 0.8° | 0.1° |
| C11 | C12 | C13 | H16 | 179.2° | 179.9° |
| C12 | C13 | O3 | H16 | 180.0° | 179.9° |
| C12 | C13 | O3 | C10 | 0.4° | 0.1° |
| C13 | C12 | C11 | H14 | 179.0° | 180.0° |
| O3 | C13 | C12 | H15 | 179.1° | 179.9° |
| C2 | N2 | C5 | H10 | 159.3° | 175.4° |
| C2 | N2 | C5 | H9 | 80.9° | 64.1° |
| N2 | C2 | C1 | H3 | 55.6° | 55.3° |
| N2 | C2 | C1 | H2 | 175.6° | 64.8° |
| N2 | C2 | C1 | H1 | 64.4° | 175.3° |
| N2 | C2 | C3 | H5 | 179.3° | 169.2° |
| N2 | C2 | C3 | H6 | 61.5° | 70.3° |
| C10 | O3 | C13 | H16 | 179.6° | 180.0° |
| O3 | C10 | C11 | H14 | 179.2° | 180.0° |
| H11 | N3 | C7 | H12 | 147.8° | 120.1° |
| H11 | N3 | C7 | H13 | 28.8° | 120.0° |
| H7 | C4 | C5 | H10 | 64.2° | 49.5° |
| H7 | C4 | C5 | H9 | 176.0° | 169.9° |
| H8 | C4 | C5 | H10 | 55.6° | 71.0° |
| H8 | C4 | C5 | H9 | 64.2° | 49.4° |
| H16 | C13 | C12 | H15 | 0.9° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H3 | C1 | C2 | H4 | 62.5° | 176.1° |
| H2 | C1 | C2 | H4 | 57.5° | 56.1° |
| H1 | C1 | C2 | H4 | 177.4° | 63.9° |
| H14 | C11 | C12 | H15 | 1.0° | 0.0° |
| H4 | C2 | C3 | H5 | 64.2° | 48.9° |
| H4 | C2 | C3 | H6 | 54.9° | 169.4° |
