KOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C6 | sing | 1.76Å | 1.82Å | |
| S1 | C7 | sing | 1.81Å | 1.78Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| N3 | N1 | sing | 1.29Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 1.89Å | |
| C4 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| O4 | C20 | sing | 1.43Å | 1.40Å | |
| C11 | N1 | sing | 1.46Å | 1.48Å | |
| C11 | C20 | sing | 1.53Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C20 | C7 | sing | 1.53Å | 1.47Å | |
| C7 | O1 | sing | 1.43Å | 1.49Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | O1 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C10 | O3 | sing | 1.43Å | 1.40Å | |
| C19 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C18 | sing | 1.35Å | 1.33Å | |
| O2 | C9 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | F3 | sing | 1.35Å | 1.36Å | |
| C16 | F1 | sing | 1.35Å | 1.35Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | 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) |
| C6 | S1 | C7 | 95.8° | 103.0° |
| S1 | C6 | C5 | 118.5° | 120.1° |
| S1 | C6 | C3 | 119.7° | 120.1° |
| S1 | C7 | C20 | 107.2° | 109.5° |
| S1 | C7 | O1 | 112.4° | 109.5° |
| S1 | C7 | H71 | 106.1° | 109.5° |
| C5 | C6 | C3 | 121.8° | 119.9° |
| C6 | C5 | C4 | 118.4° | 119.9° |
| C6 | C5 | H51 | 120.8° | 120.1° |
| C6 | C3 | C2 | 118.3° | 119.9° |
| C6 | C3 | H31 | 120.9° | 120.0° |
| C5 | C4 | BR1 | 118.3° | 120.0° |
| C5 | C4 | C1 | 121.7° | 120.1° |
| C4 | C5 | H51 | 120.8° | 120.0° |
| N2 | N3 | N1 | 108.7° | 110.5° |
| N3 | N2 | C13 | 107.8° | 108.8° |
| N3 | N1 | C11 | 121.4° | 125.8° |
| N3 | N1 | C12 | 111.1° | 108.5° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | H21 | 119.8° | 120.0° |
| C2 | C3 | H31 | 120.9° | 120.1° |
| BR1 | C4 | C1 | 120.1° | 120.0° |
| C4 | C1 | C2 | 119.4° | 120.1° |
| C4 | C1 | H11 | 120.3° | 119.9° |
| C2 | C1 | H11 | 120.3° | 119.9° |
| C1 | C2 | H21 | 119.8° | 119.9° |
| N2 | C13 | C12 | 108.8° | 106.2° |
| N2 | C13 | C14 | 123.2° | 126.9° |
| O4 | C20 | C11 | 117.4° | 109.5° |
| O4 | C20 | C7 | 114.3° | 109.5° |
| O4 | C20 | H201 | 102.1° | 109.5° |
| C20 | O4 | H41 | 109.5° | 114.0° |
| N1 | C11 | C20 | 115.3° | 109.5° |
| N1 | C11 | C10 | 109.9° | 109.5° |
| C11 | N1 | C12 | 127.5° | 125.8° |
| N1 | C11 | H111 | 105.1° | 109.6° |
| C20 | C11 | C10 | 114.9° | 109.0° |
| C11 | C20 | C7 | 115.9° | 109.2° |
| C11 | C20 | H201 | 102.0° | 109.5° |
| C20 | C11 | H111 | 105.8° | 109.5° |
| C11 | C10 | C8 | 107.8° | 109.2° |
| C11 | C10 | O3 | 109.1° | 109.5° |
| C11 | C10 | H101 | 108.7° | 109.6° |
| C10 | C11 | H111 | 104.8° | 109.6° |
| N1 | C12 | C13 | 103.7° | 106.1° |
| N1 | C12 | H121 | 128.2° | 126.9° |
| C20 | C7 | O1 | 112.1° | 109.4° |
| C20 | C7 | H71 | 109.5° | 109.5° |
| C7 | C20 | H201 | 101.5° | 109.5° |
| C7 | O1 | C8 | 112.4° | 114.1° |
| O1 | C7 | H71 | 109.3° | 109.5° |
| C10 | C8 | O1 | 109.0° | 109.4° |
| C10 | C8 | C9 | 112.1° | 109.5° |
| C8 | C10 | O3 | 112.4° | 109.5° |
| C10 | C8 | H81 | 109.8° | 109.5° |
| C8 | C10 | H101 | 108.6° | 109.6° |
| O1 | C8 | C9 | 105.1° | 109.5° |
| O1 | C8 | H81 | 110.8° | 109.5° |
| C8 | C9 | O2 | 111.0° | 109.5° |
| C9 | C8 | H81 | 109.9° | 109.5° |
| C8 | C9 | H92 | 109.1° | 109.5° |
| C8 | C9 | H91 | 109.1° | 109.5° |
| C12 | C13 | C14 | 128.0° | 126.9° |
| C13 | C12 | H121 | 128.2° | 127.0° |
| C13 | C14 | C19 | 119.1° | 120.0° |
| C13 | C14 | C15 | 117.7° | 120.1° |
| O3 | C10 | H101 | 110.2° | 109.5° |
| C10 | O3 | H32 | 109.5° | 114.0° |
| C14 | C19 | C18 | 118.5° | 119.9° |
| C19 | C14 | C15 | 123.1° | 119.9° |
| C14 | C19 | H191 | 120.7° | 120.0° |
| C19 | C18 | F2 | 121.1° | 119.9° |
| C19 | C18 | C17 | 119.4° | 120.1° |
| C18 | C19 | H191 | 120.7° | 120.1° |
| F2 | C18 | C17 | 119.5° | 120.0° |
| O2 | C9 | H92 | 109.1° | 109.4° |
| O2 | C9 | H91 | 109.1° | 109.5° |
| C9 | O2 | H22 | 109.5° | 114.0° |
| C14 | C15 | C16 | 116.5° | 119.9° |
| C14 | C15 | H151 | 121.8° | 120.1° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | F3 | 118.2° | 120.0° |
| C15 | C16 | C17 | 121.9° | 120.1° |
| C15 | C16 | F1 | 118.6° | 119.9° |
| C16 | C15 | H151 | 121.7° | 120.1° |
| C16 | C17 | F3 | 121.3° | 119.9° |
| C17 | C16 | F1 | 119.4° | 120.0° |
| H92 | C9 | H91 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C6 | C5 | C3 | 179.9° | 180.0° |
| S1 | C6 | C5 | C4 | 179.5° | 179.9° |
| S1 | C6 | C3 | C2 | 178.0° | 179.8° |
| C6 | S1 | C7 | C20 | 179.6° | 170.1° |
| C6 | S1 | C7 | O1 | 56.7° | 70.0° |
| S1 | C6 | C5 | H51 | 0.6° | 0.0° |
| C6 | S1 | C7 | H71 | 62.7° | 50.0° |
| S1 | C6 | C3 | H31 | 2.0° | 0.0° |
| C7 | S1 | C6 | C5 | 97.1° | 180.0° |
| C7 | S1 | C6 | C3 | 83.0° | 0.0° |
| S1 | C7 | C20 | O4 | 59.8° | 57.7° |
| S1 | C7 | C20 | C11 | 81.6° | 177.6° |
| S1 | C7 | C20 | O1 | 123.8° | 120.0° |
| S1 | C7 | C20 | H71 | 114.7° | 120.0° |
| S1 | C7 | O1 | H71 | 117.5° | 120.0° |
| S1 | C7 | O1 | C8 | 69.7° | 178.8° |
| S1 | C7 | C20 | H201 | 168.9° | 62.5° |
| C6 | C5 | C4 | H51 | 180.0° | 179.9° |
| C5 | C6 | C3 | C2 | 2.1° | 0.2° |
| C6 | C5 | C4 | BR1 | 179.5° | 180.0° |
| C6 | C5 | C4 | C1 | 0.3° | 0.3° |
| C5 | C6 | C3 | H31 | 177.9° | 180.0° |
| C3 | C6 | C5 | C4 | 0.7° | 0.1° |
| C6 | C3 | C2 | H31 | 180.0° | 179.7° |
| C6 | C3 | C2 | C1 | 3.3° | 0.3° |
| C3 | C6 | C5 | H51 | 179.3° | 180.0° |
| C6 | C3 | C2 | H21 | 176.8° | 179.8° |
| C5 | C4 | BR1 | C1 | 179.8° | 179.7° |
| C5 | C4 | C1 | C2 | 1.5° | 0.3° |
| C5 | C4 | C1 | H11 | 178.6° | 179.7° |
| N2 | N3 | N1 | C11 | 178.6° | 179.8° |
| N2 | N3 | N1 | C12 | 0.5° | 0.0° |
| N3 | N2 | C13 | C12 | 0.2° | 0.0° |
| N3 | N2 | C13 | C14 | 178.1° | 180.0° |
| N1 | N3 | N2 | C13 | 0.1° | 0.0° |
| N3 | N1 | C11 | C12 | 177.8° | 179.7° |
| N3 | N1 | C11 | C20 | 114.7° | 146.7° |
| N3 | N1 | C11 | C10 | 113.5° | 27.2° |
| N3 | N1 | C12 | C13 | 0.6° | 0.0° |
| N3 | N1 | C11 | H111 | 1.3° | 93.1° |
| N3 | N1 | C12 | H121 | 179.4° | 179.9° |
| C3 | C2 | C1 | C4 | 3.0° | 0.0° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 177.1° | 180.0° |
| BR1 | C4 | C1 | C2 | 178.4° | 179.9° |
| BR1 | C4 | C5 | H51 | 0.5° | 0.1° |
| BR1 | C4 | C1 | H11 | 1.6° | 0.0° |
| C4 | C1 | C2 | H11 | 180.0° | 179.9° |
| C1 | C4 | C5 | H51 | 179.7° | 179.8° |
| C4 | C1 | C2 | H21 | 177.0° | 180.0° |
| C1 | C2 | C3 | H31 | 176.7° | 180.0° |
| N2 | C13 | C12 | N1 | 0.5° | 0.0° |
| N2 | C13 | C12 | C14 | 177.8° | 180.0° |
| N2 | C13 | C14 | C19 | 15.6° | 180.0° |
| N2 | C13 | C14 | C15 | 161.6° | 0.0° |
| N2 | C13 | C12 | H121 | 179.5° | 179.9° |
| O4 | C20 | C11 | N1 | 45.4° | 177.2° |
| O4 | C20 | C11 | C7 | 140.1° | 119.9° |
| O4 | C20 | C11 | H201 | 110.6° | 120.2° |
| O4 | C20 | C11 | C10 | 174.7° | 63.0° |
| O4 | C20 | C7 | H201 | 109.1° | 120.2° |
| O4 | C20 | C7 | O1 | 176.4° | 62.3° |
| O4 | C20 | C7 | H71 | 54.9° | 177.7° |
| O4 | C20 | C11 | H111 | 70.2° | 57.0° |
| N1 | C11 | C20 | C10 | 129.3° | 119.8° |
| N1 | C11 | C20 | H111 | 115.6° | 120.2° |
| N1 | C11 | C10 | H111 | 112.4° | 120.3° |
| N1 | C11 | C20 | C7 | 174.5° | 62.9° |
| N1 | C11 | C10 | C8 | 175.1° | 62.8° |
| C11 | N1 | C12 | C13 | 178.5° | 179.8° |
| N1 | C11 | C10 | O3 | 62.6° | 57.1° |
| N1 | C11 | C10 | H101 | 57.5° | 177.2° |
| N1 | C11 | C20 | H201 | 65.2° | 57.1° |
| C11 | N1 | C12 | H121 | 1.5° | 0.3° |
| C20 | C11 | C10 | H111 | 115.6° | 119.9° |
| C20 | C11 | N1 | C12 | 67.5° | 33.0° |
| C11 | C20 | C7 | H201 | 109.5° | 119.9° |
| C11 | C20 | C7 | O1 | 42.3° | 57.6° |
| C20 | C11 | C10 | C8 | 52.9° | 57.0° |
| C20 | C11 | C10 | O3 | 69.3° | 176.9° |
| C11 | C20 | C7 | H71 | 163.8° | 62.4° |
| C20 | C11 | C10 | H101 | 170.5° | 63.0° |
| C11 | C20 | O4 | H41 | 180.0° | 179.7° |
| C10 | C11 | N1 | C12 | 64.3° | 152.5° |
| C10 | C11 | C20 | C7 | 45.1° | 56.9° |
| C11 | C10 | C8 | O3 | 120.2° | 119.9° |
| C11 | C10 | C8 | H101 | 117.6° | 120.0° |
| C11 | C10 | C8 | O1 | 60.3° | 57.7° |
| C11 | C10 | C8 | C9 | 176.3° | 62.3° |
| C11 | C10 | O3 | H101 | 119.2° | 120.1° |
| C11 | C10 | C8 | H81 | 61.2° | 177.6° |
| C10 | C11 | C20 | H201 | 64.1° | 176.9° |
| C11 | C10 | O3 | H32 | 180.0° | 179.7° |
| N1 | C12 | C13 | H121 | 180.0° | 179.9° |
| N1 | C12 | C13 | C14 | 178.2° | 180.0° |
| C12 | N1 | C11 | H111 | 176.5° | 87.2° |
| C20 | C7 | O1 | H71 | 121.7° | 120.0° |
| C20 | C7 | O1 | C8 | 51.1° | 61.2° |
| C7 | C20 | C11 | H111 | 69.9° | 176.9° |
| C7 | C20 | O4 | H41 | 39.2° | 60.1° |
| C7 | O1 | C8 | C10 | 61.4° | 61.2° |
| C7 | O1 | C8 | C9 | 178.2° | 58.8° |
| C7 | O1 | C8 | H81 | 59.5° | 178.9° |
| O1 | C7 | C20 | H201 | 67.3° | 177.5° |
| C10 | C8 | O1 | C9 | 120.4° | 120.0° |
| C10 | C8 | O1 | H81 | 120.9° | 119.9° |
| C10 | C8 | C9 | H81 | 122.5° | 120.0° |
| C8 | C10 | O3 | H101 | 121.3° | 120.2° |
| C10 | C8 | C9 | O2 | 177.3° | 173.1° |
| C8 | C10 | C11 | H111 | 62.7° | 176.9° |
| C10 | C8 | C9 | H92 | 57.1° | 53.1° |
| C10 | C8 | C9 | H91 | 62.4° | 66.9° |
| C8 | C10 | O3 | H32 | 60.5° | 60.0° |
| O1 | C8 | C9 | H81 | 119.3° | 120.0° |
| O1 | C8 | C10 | O3 | 59.9° | 177.5° |
| O1 | C8 | C9 | O2 | 64.4° | 67.0° |
| C8 | O1 | C7 | H71 | 172.8° | 58.8° |
| O1 | C8 | C10 | H101 | 177.9° | 62.4° |
| O1 | C8 | C9 | H92 | 175.3° | 173.0° |
| O1 | C8 | C9 | H91 | 55.8° | 53.0° |
| C9 | C8 | C10 | O3 | 56.1° | 57.5° |
| C8 | C9 | O2 | H92 | 120.3° | 120.0° |
| C8 | C9 | O2 | H91 | 120.2° | 120.0° |
| C9 | C8 | C10 | H101 | 66.1° | 177.6° |
| C8 | C9 | H92 | H91 | 119.3° | 120.0° |
| C8 | C9 | O2 | H22 | 180.0° | 180.0° |
| C12 | C13 | C14 | C19 | 166.9° | 0.0° |
| C12 | C13 | C14 | C15 | 15.9° | 180.0° |
| C13 | C14 | C19 | C15 | 177.1° | 180.0° |
| C13 | C14 | C19 | C18 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C13 | C14 | C15 | H151 | 0.7° | 0.2° |
| C14 | C13 | C12 | H121 | 1.8° | 0.1° |
| C13 | C14 | C19 | H191 | 0.9° | 0.0° |
| O3 | C10 | C8 | H81 | 178.6° | 62.5° |
| O3 | C10 | C11 | H111 | 175.0° | 63.2° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | F2 | 179.9° | 179.8° |
| C14 | C19 | C18 | C17 | 1.7° | 0.2° |
| C19 | C14 | C15 | C16 | 2.1° | 0.0° |
| C19 | C14 | C15 | H151 | 177.8° | 179.8° |
| C19 | C18 | F2 | C17 | 178.4° | 179.6° |
| C18 | C19 | C14 | C15 | 2.0° | 0.0° |
| C19 | C18 | C17 | C16 | 1.7° | 0.5° |
| C19 | C18 | C17 | F3 | 179.5° | 179.9° |
| F2 | C18 | C17 | C16 | 179.9° | 180.0° |
| F2 | C18 | C17 | F3 | 2.1° | 0.5° |
| F2 | C18 | C19 | H191 | 0.1° | 0.2° |
| O2 | C9 | C8 | H81 | 54.9° | 53.0° |
| O2 | C9 | H92 | H91 | 119.3° | 120.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 2.0° | 0.2° |
| C14 | C15 | C16 | F1 | 179.5° | 179.7° |
| C15 | C14 | C19 | H191 | 178.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.9° | 0.5° |
| C18 | C17 | C16 | F3 | 177.7° | 179.5° |
| C18 | C17 | C16 | F1 | 179.3° | 179.5° |
| C17 | C18 | C19 | H191 | 178.3° | 179.7° |
| C15 | C16 | C17 | F1 | 177.4° | 180.0° |
| C15 | C16 | C17 | F3 | 179.6° | 179.9° |
| C17 | C16 | C15 | H151 | 177.9° | 180.0° |
| F3 | C17 | C16 | F1 | 3.0° | 0.0° |
| F1 | C16 | C15 | H151 | 0.5° | 0.0° |
| H71 | C7 | C20 | H201 | 54.2° | 57.5° |
| H81 | C8 | C10 | H101 | 56.4° | 57.6° |
| H81 | C8 | C9 | H92 | 65.4° | 67.0° |
| H81 | C8 | C9 | H91 | 175.1° | 173.1° |
| H101 | C10 | C11 | H111 | 54.9° | 56.9° |
| H101 | C10 | O3 | H32 | 60.8° | 60.1° |
| H201 | C20 | C11 | H111 | 179.2° | 63.1° |
| H201 | C20 | O4 | H41 | 69.5° | 60.1° |
| H11 | C1 | C2 | H21 | 2.9° | 0.1° |
| H21 | C2 | C3 | H31 | 3.3° | 0.0° |
| H92 | C9 | O2 | H22 | 59.7° | 60.0° |
| H91 | C9 | O2 | H22 | 59.8° | 60.0° |
