KOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C4 | sing | 1.76Å | 1.78Å | |
| S1 | C3 | sing | 1.81Å | 1.79Å | |
| C4 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | N1 | sing | 1.29Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.75Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C10 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | C20 | sing | 1.53Å | 1.48Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | Aromatic |
| C3 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.43Å | 1.48Å | |
| C2 | C20 | sing | 1.53Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C13 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C20 | O4 | sing | 1.43Å | 1.38Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | F2 | sing | 1.35Å | 1.36Å | |
| C18 | F3 | sing | 1.35Å | 1.35Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S1 | C3 | 96.6° | 103.0° |
| S1 | C4 | C9 | 119.6° | 120.1° |
| S1 | C4 | C5 | 120.3° | 120.0° |
| S1 | C3 | C10 | 113.1° | 109.5° |
| S1 | C3 | O2 | 112.2° | 109.5° |
| S1 | C3 | H31 | 105.3° | 109.5° |
| C9 | C4 | C5 | 120.1° | 119.9° |
| C4 | C9 | C8 | 119.1° | 119.9° |
| C4 | C9 | H91 | 120.4° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C4 | C5 | H51 | 120.2° | 120.1° |
| C9 | C8 | CL1 | 118.7° | 120.0° |
| C9 | C8 | C7 | 121.8° | 120.0° |
| C8 | C9 | H91 | 120.5° | 120.0° |
| N2 | N3 | N1 | 107.5° | 110.4° |
| N3 | N2 | C13 | 109.3° | 108.8° |
| N3 | N1 | C11 | 120.1° | 125.7° |
| N3 | N1 | C12 | 111.2° | 108.5° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H51 | 120.2° | 120.0° |
| C5 | C6 | H61 | 119.9° | 119.9° |
| CL1 | C8 | C7 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.2° |
| C8 | C7 | H71 | 120.4° | 119.9° |
| O3 | C10 | C11 | 112.2° | 109.6° |
| O3 | C10 | C3 | 108.1° | 109.6° |
| O3 | C10 | H101 | 109.1° | 109.6° |
| C10 | O3 | H32 | 109.5° | 114.0° |
| C7 | C6 | H61 | 119.9° | 120.0° |
| C6 | C7 | H71 | 120.5° | 119.9° |
| N2 | C13 | C12 | 107.4° | 106.2° |
| N2 | C13 | C14 | 124.0° | 126.9° |
| N1 | C11 | C10 | 110.7° | 109.6° |
| N1 | C11 | C20 | 112.5° | 109.5° |
| C11 | N1 | C12 | 128.6° | 125.7° |
| N1 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | C20 | 106.5° | 109.0° |
| C11 | C10 | C3 | 111.0° | 109.1° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C11 | C20 | C2 | 112.5° | 109.1° |
| C11 | C20 | O4 | 113.4° | 109.6° |
| C11 | C20 | H201 | 103.9° | 109.5° |
| C20 | C11 | H111 | 109.0° | 109.6° |
| N1 | C12 | C13 | 104.5° | 106.0° |
| N1 | C12 | H121 | 127.7° | 127.0° |
| C10 | C3 | O2 | 109.3° | 109.4° |
| C3 | C10 | H101 | 108.0° | 109.5° |
| C10 | C3 | H31 | 108.2° | 109.5° |
| C3 | O2 | C2 | 113.5° | 114.1° |
| O2 | C3 | H31 | 108.6° | 109.5° |
| C20 | C2 | O2 | 103.3° | 109.5° |
| C20 | C2 | C1 | 115.1° | 109.5° |
| C2 | C20 | O4 | 116.2° | 109.5° |
| C2 | C20 | H201 | 104.2° | 109.6° |
| C20 | C2 | H21 | 110.9° | 109.5° |
| O2 | C2 | C1 | 106.0° | 109.5° |
| O2 | C2 | H21 | 110.5° | 109.5° |
| C2 | C1 | O1 | 112.8° | 109.5° |
| C2 | C1 | H11 | 108.6° | 109.5° |
| C2 | C1 | H12 | 108.6° | 109.4° |
| C1 | C2 | H21 | 110.6° | 109.5° |
| C12 | C13 | C14 | 128.5° | 126.9° |
| C13 | C12 | H121 | 127.7° | 127.0° |
| C13 | C14 | C15 | 118.6° | 120.1° |
| C13 | C14 | C19 | 120.3° | 120.1° |
| O4 | C20 | H201 | 105.0° | 109.5° |
| C20 | O4 | H41 | 109.5° | 114.1° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C15 | C14 | C19 | 120.8° | 119.8° |
| C14 | C15 | H151 | 120.5° | 120.0° |
| C15 | C16 | F1 | 121.0° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | H151 | 120.4° | 120.0° |
| F1 | C16 | C17 | 118.7° | 120.0° |
| O1 | C1 | H11 | 108.6° | 109.5° |
| O1 | C1 | H12 | 108.6° | 109.5° |
| C1 | O1 | H13 | 109.5° | 114.0° |
| C14 | C19 | C18 | 118.2° | 119.9° |
| C14 | C19 | H191 | 120.9° | 120.1° |
| C16 | C17 | C18 | 119.7° | 120.2° |
| C16 | C17 | F2 | 120.0° | 119.9° |
| C19 | C18 | C17 | 121.8° | 120.1° |
| C19 | C18 | F3 | 119.4° | 119.9° |
| C18 | C19 | H191 | 120.9° | 120.0° |
| C18 | C17 | F2 | 120.3° | 119.9° |
| C17 | C18 | F3 | 118.9° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C9 | C5 | 179.3° | 179.7° |
| S1 | C4 | C9 | C8 | 178.9° | 179.7° |
| S1 | C4 | C5 | C6 | 178.2° | 179.7° |
| C4 | S1 | C3 | C10 | 179.4° | 170.0° |
| C4 | S1 | C3 | O2 | 55.2° | 70.1° |
| S1 | C4 | C5 | H51 | 1.8° | 0.3° |
| C4 | S1 | C3 | H31 | 62.8° | 50.0° |
| S1 | C4 | C9 | H91 | 1.0° | 0.2° |
| C3 | S1 | C4 | C9 | 96.9° | 180.0° |
| C3 | S1 | C4 | C5 | 82.4° | 0.3° |
| S1 | C3 | C10 | O3 | 50.8° | 57.6° |
| S1 | C3 | C10 | C11 | 72.7° | 177.6° |
| S1 | C3 | C10 | O2 | 125.8° | 120.0° |
| S1 | C3 | C10 | H31 | 116.2° | 120.1° |
| S1 | C3 | O2 | H31 | 115.9° | 120.1° |
| S1 | C3 | O2 | C2 | 69.5° | 178.9° |
| S1 | C3 | C10 | H101 | 168.7° | 62.5° |
| C4 | C9 | C8 | H91 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 1.1° | 0.0° |
| C4 | C9 | C8 | CL1 | 179.7° | 180.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C4 | C5 | H51 | 178.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.0° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | H61 | 178.9° | 180.0° |
| C5 | C4 | C9 | H91 | 179.6° | 180.0° |
| C9 | C8 | CL1 | C7 | 179.3° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C9 | C8 | C7 | H71 | 179.5° | 180.0° |
| N2 | N3 | N1 | C11 | 177.3° | 179.7° |
| N2 | N3 | N1 | C12 | 0.0° | 0.0° |
| N3 | N2 | C13 | C12 | 0.5° | 0.0° |
| N3 | N2 | C13 | C14 | 178.8° | 180.0° |
| N1 | N3 | N2 | C13 | 0.3° | 0.0° |
| N3 | N1 | C11 | C12 | 176.8° | 179.7° |
| N3 | N1 | C11 | C10 | 122.6° | 146.7° |
| N3 | N1 | C11 | C20 | 118.3° | 27.1° |
| N3 | N1 | C12 | C13 | 0.2° | 0.0° |
| N3 | N1 | C11 | H111 | 2.7° | 93.1° |
| N3 | N1 | C12 | H121 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H61 | 180.0° | 180.0° |
| C5 | C6 | C7 | H71 | 179.7° | 180.0° |
| CL1 | C8 | C7 | C6 | 179.8° | 179.9° |
| CL1 | C8 | C7 | H71 | 0.2° | 0.0° |
| CL1 | C8 | C9 | H91 | 0.3° | 0.0° |
| C8 | C7 | C6 | H71 | 180.0° | 179.9° |
| C8 | C7 | C6 | H61 | 179.7° | 180.0° |
| C7 | C8 | C9 | H91 | 179.6° | 179.9° |
| O3 | C10 | C11 | N1 | 60.0° | 177.2° |
| O3 | C10 | C11 | C3 | 121.2° | 120.0° |
| O3 | C10 | C11 | H101 | 120.5° | 120.2° |
| O3 | C10 | C11 | C20 | 177.5° | 62.9° |
| O3 | C10 | C3 | H101 | 117.9° | 120.2° |
| O3 | C10 | C3 | O2 | 176.6° | 62.3° |
| O3 | C10 | C11 | H111 | 59.9° | 57.0° |
| O3 | C10 | C3 | H31 | 65.3° | 177.7° |
| C7 | C6 | C5 | H51 | 178.9° | 180.0° |
| N2 | C13 | C12 | N1 | 0.4° | 0.0° |
| N2 | C13 | C12 | C14 | 178.2° | 180.0° |
| N2 | C13 | C14 | C15 | 14.3° | 0.0° |
| N2 | C13 | C14 | C19 | 160.2° | 180.0° |
| N2 | C13 | C12 | H121 | 179.6° | 180.0° |
| N1 | C11 | C10 | C20 | 122.6° | 119.9° |
| N1 | C11 | C10 | H111 | 119.9° | 120.2° |
| N1 | C11 | C20 | H111 | 121.0° | 120.2° |
| N1 | C11 | C10 | C3 | 178.9° | 62.8° |
| N1 | C11 | C20 | C2 | 172.4° | 62.9° |
| C11 | N1 | C12 | C13 | 177.3° | 179.7° |
| N1 | C11 | C20 | O4 | 53.1° | 57.0° |
| N1 | C11 | C10 | H101 | 60.5° | 57.0° |
| N1 | C11 | C20 | H201 | 60.3° | 177.2° |
| C11 | N1 | C12 | H121 | 2.7° | 0.3° |
| C10 | C11 | C20 | H111 | 117.5° | 119.9° |
| C10 | C11 | N1 | C12 | 60.6° | 33.0° |
| C11 | C10 | C3 | H101 | 118.6° | 119.9° |
| C11 | C10 | C3 | O2 | 53.1° | 57.6° |
| C10 | C11 | C20 | C2 | 66.1° | 57.0° |
| C10 | C11 | C20 | O4 | 68.3° | 176.9° |
| C10 | C11 | C20 | H201 | 178.2° | 62.9° |
| C11 | C10 | C3 | H31 | 171.1° | 62.3° |
| C11 | C10 | O3 | H32 | 180.0° | 179.9° |
| C20 | C11 | N1 | C12 | 58.5° | 152.6° |
| C20 | C11 | C10 | C3 | 56.3° | 57.0° |
| C11 | C20 | C2 | O4 | 133.2° | 119.9° |
| C11 | C20 | C2 | H201 | 111.9° | 119.9° |
| C11 | C20 | C2 | O2 | 66.4° | 57.6° |
| C11 | C20 | C2 | C1 | 178.5° | 62.4° |
| C11 | C20 | O4 | H201 | 112.8° | 120.1° |
| C20 | C11 | C10 | H101 | 62.1° | 176.9° |
| C11 | C20 | C2 | H21 | 52.0° | 177.6° |
| C11 | C20 | O4 | H41 | 180.0° | 179.9° |
| N1 | C12 | C13 | H121 | 180.0° | 180.0° |
| N1 | C12 | C13 | C14 | 178.6° | 180.0° |
| C12 | N1 | C11 | H111 | 179.5° | 87.2° |
| C10 | C3 | O2 | H31 | 117.8° | 120.0° |
| C10 | C3 | O2 | C2 | 56.8° | 61.2° |
| C3 | C10 | C11 | H111 | 61.2° | 177.0° |
| C3 | C10 | O3 | H32 | 57.2° | 60.2° |
| C3 | O2 | C2 | C20 | 61.4° | 61.2° |
| C3 | O2 | C2 | C1 | 177.2° | 58.9° |
| O2 | C3 | C10 | H101 | 65.5° | 177.5° |
| C3 | O2 | C2 | H21 | 57.3° | 178.9° |
| C20 | C2 | O2 | C1 | 121.4° | 120.0° |
| C20 | C2 | O2 | H21 | 118.7° | 120.0° |
| C20 | C2 | C1 | H21 | 126.7° | 120.0° |
| C2 | C20 | O4 | H201 | 114.5° | 120.2° |
| C20 | C2 | C1 | O1 | 178.1° | 173.0° |
| C20 | C2 | C1 | H11 | 61.4° | 53.0° |
| C20 | C2 | C1 | H12 | 57.6° | 66.9° |
| C2 | C20 | C11 | H111 | 51.4° | 176.9° |
| C2 | C20 | O4 | H41 | 47.3° | 60.2° |
| O2 | C2 | C1 | H21 | 119.9° | 120.0° |
| O2 | C2 | C20 | O4 | 66.7° | 177.5° |
| O2 | C2 | C1 | O1 | 64.6° | 67.0° |
| O2 | C2 | C20 | H201 | 178.3° | 62.3° |
| O2 | C2 | C1 | H11 | 174.9° | 173.0° |
| O2 | C2 | C1 | H12 | 55.9° | 53.1° |
| C2 | O2 | C3 | H31 | 174.6° | 58.8° |
| C1 | C2 | C20 | O4 | 48.3° | 57.5° |
| C2 | C1 | O1 | H11 | 120.5° | 120.1° |
| C2 | C1 | O1 | H12 | 120.5° | 120.0° |
| C1 | C2 | C20 | H201 | 66.6° | 177.7° |
| C2 | C1 | H11 | H12 | 118.5° | 119.9° |
| C2 | C1 | O1 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 167.7° | 180.0° |
| C12 | C13 | C14 | C19 | 17.7° | 0.0° |
| C13 | C14 | C15 | C19 | 174.5° | 180.0° |
| C13 | C14 | C15 | C16 | 177.8° | 180.0° |
| C13 | C14 | C19 | C18 | 177.4° | 180.0° |
| C13 | C14 | C15 | H151 | 2.2° | 0.3° |
| C14 | C13 | C12 | H121 | 1.3° | 0.0° |
| C13 | C14 | C19 | H191 | 2.6° | 0.0° |
| O4 | C20 | C11 | H111 | 174.2° | 63.2° |
| O4 | C20 | C2 | H21 | 174.8° | 62.5° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | F1 | 178.5° | 180.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.1° |
| C15 | C14 | C19 | C18 | 3.0° | 0.0° |
| C15 | C14 | C19 | H191 | 177.0° | 180.0° |
| C15 | C16 | F1 | C17 | 179.8° | 179.9° |
| C16 | C15 | C14 | C19 | 3.3° | 0.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C15 | C16 | C17 | F2 | 179.8° | 179.9° |
| F1 | C16 | C17 | C18 | 179.2° | 179.9° |
| F1 | C16 | C17 | F2 | 0.1° | 0.0° |
| F1 | C16 | C15 | H151 | 1.5° | 0.2° |
| O1 | C1 | H11 | H12 | 118.5° | 120.0° |
| O1 | C1 | C2 | H21 | 55.3° | 53.0° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.6° | 0.1° |
| C14 | C19 | C18 | F3 | 179.7° | 180.0° |
| C19 | C14 | C15 | H151 | 176.7° | 179.8° |
| C16 | C17 | C18 | C19 | 1.3° | 0.1° |
| C16 | C17 | C18 | F2 | 179.2° | 179.9° |
| C16 | C17 | C18 | F3 | 178.4° | 180.0° |
| C17 | C16 | C15 | H151 | 178.7° | 179.7° |
| C19 | C18 | C17 | F3 | 179.7° | 179.9° |
| C19 | C18 | C17 | F2 | 179.4° | 180.0° |
| C17 | C18 | C19 | H191 | 179.3° | 180.0° |
| F2 | C17 | C18 | F3 | 0.9° | 0.1° |
| F3 | C18 | C19 | H191 | 0.4° | 0.1° |
| H51 | C5 | C6 | H61 | 1.1° | 0.0° |
| H61 | C6 | C7 | H71 | 0.3° | 0.1° |
| H101 | C10 | C11 | H111 | 179.6° | 63.2° |
| H101 | C10 | C3 | H31 | 52.5° | 57.5° |
| H101 | C10 | O3 | H32 | 60.0° | 59.9° |
| H201 | C20 | C11 | H111 | 60.7° | 56.9° |
| H201 | C20 | C2 | H21 | 59.9° | 57.7° |
| H201 | C20 | O4 | H41 | 67.2° | 60.0° |
| H11 | C1 | C2 | H21 | 65.2° | 67.0° |
| H11 | C1 | O1 | H13 | 59.5° | 60.0° |
| H12 | C1 | C2 | H21 | 175.7° | 173.0° |
| H12 | C1 | O1 | H13 | 59.5° | 60.0° |
