KPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C6 | sing | 1.76Å | 1.80Å | |
| S1 | C7 | sing | 1.81Å | 1.76Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | N1 | sing | 1.29Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | F4 | sing | 1.35Å | 1.36Å | |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.35Å | 1.37Å | Aromatic |
| O4 | C20 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.50Å | |
| C11 | C20 | sing | 1.53Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C20 | sing | 1.53Å | 1.40Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C13 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.46Å | |
| C8 | C10 | sing | 1.53Å | 1.45Å | |
| C8 | O1 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.44Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | F3 | sing | 1.35Å | 1.36Å | |
| C18 | F2 | sing | 1.35Å | 1.36Å | |
| 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 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | 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 | 101.2° | 103.0° |
| S1 | C6 | C5 | 118.1° | 120.0° |
| S1 | C6 | C3 | 121.1° | 120.1° |
| S1 | C7 | C20 | 117.5° | 109.5° |
| S1 | C7 | O1 | 116.1° | 109.5° |
| S1 | C7 | H71 | 99.2° | 109.5° |
| C5 | C6 | C3 | 120.7° | 119.9° |
| C6 | C5 | C4 | 119.2° | 119.9° |
| C6 | C5 | H51 | 120.4° | 120.1° |
| C6 | C3 | C2 | 118.7° | 120.0° |
| C6 | C3 | H31 | 120.6° | 120.0° |
| C5 | C4 | F4 | 118.0° | 120.0° |
| C5 | C4 | C1 | 121.8° | 120.1° |
| C4 | C5 | H51 | 120.4° | 120.0° |
| N2 | N3 | N1 | 108.6° | 110.5° |
| N3 | N2 | C13 | 108.7° | 108.8° |
| N3 | N1 | C11 | 121.0° | 125.7° |
| N3 | N1 | C12 | 110.6° | 108.5° |
| C3 | C2 | C1 | 121.1° | 120.1° |
| C3 | C2 | H21 | 119.4° | 119.9° |
| C2 | C3 | H31 | 120.7° | 120.0° |
| F4 | C4 | C1 | 120.1° | 119.9° |
| C4 | C1 | C2 | 118.4° | 120.1° |
| C4 | C1 | H11 | 120.8° | 120.0° |
| N2 | C13 | C12 | 107.5° | 106.1° |
| N2 | C13 | C14 | 123.6° | 126.9° |
| O4 | C20 | C11 | 113.5° | 109.6° |
| O4 | C20 | C7 | 115.6° | 109.5° |
| O4 | C20 | H201 | 107.4° | 109.5° |
| C20 | O4 | H41 | 109.5° | 114.0° |
| C2 | C1 | H11 | 120.8° | 119.9° |
| C1 | C2 | H21 | 119.5° | 120.0° |
| N1 | C11 | C20 | 114.2° | 109.5° |
| N1 | C11 | C10 | 107.8° | 109.5° |
| C11 | N1 | C12 | 128.3° | 125.8° |
| N1 | C11 | H111 | 106.3° | 109.6° |
| C20 | C11 | C10 | 114.8° | 109.0° |
| C11 | C20 | C7 | 105.4° | 109.2° |
| C11 | C20 | H201 | 107.1° | 109.5° |
| C20 | C11 | H111 | 107.0° | 109.6° |
| C11 | C10 | C8 | 109.0° | 109.2° |
| C11 | C10 | O3 | 108.5° | 109.6° |
| C11 | C10 | H101 | 109.3° | 109.6° |
| C10 | C11 | H111 | 106.1° | 109.6° |
| N1 | C12 | C13 | 104.6° | 106.1° |
| N1 | C12 | H121 | 127.7° | 127.0° |
| C20 | C7 | O1 | 116.4° | 109.4° |
| C20 | C7 | H71 | 101.6° | 109.5° |
| C7 | C20 | H201 | 107.5° | 109.5° |
| C7 | O1 | C8 | 108.2° | 114.1° |
| O1 | C7 | H71 | 101.2° | 109.5° |
| C12 | C13 | C14 | 128.9° | 126.9° |
| C13 | C12 | H121 | 127.7° | 126.9° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C13 | C14 | C19 | 118.9° | 120.1° |
| C10 | C8 | O1 | 111.4° | 109.4° |
| C10 | C8 | C9 | 117.1° | 109.4° |
| C8 | C10 | O3 | 108.9° | 109.5° |
| C10 | C8 | H81 | 106.3° | 109.5° |
| C8 | C10 | H101 | 110.4° | 109.5° |
| O1 | C8 | C9 | 108.5° | 109.5° |
| O1 | C8 | H81 | 106.4° | 109.5° |
| C8 | C9 | O2 | 115.9° | 109.4° |
| C9 | C8 | H81 | 106.4° | 109.5° |
| C8 | C9 | H91 | 107.8° | 109.4° |
| C8 | C9 | H92 | 107.9° | 109.5° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C15 | C14 | C19 | 119.5° | 119.9° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | F1 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.1° |
| C16 | C15 | H151 | 119.9° | 120.1° |
| O3 | C10 | H101 | 110.7° | 109.5° |
| C10 | O3 | H32 | 109.5° | 114.0° |
| F1 | C16 | C17 | 118.7° | 120.0° |
| O2 | C9 | H91 | 107.8° | 109.5° |
| O2 | C9 | H92 | 107.9° | 109.5° |
| C9 | O2 | H22 | 109.5° | 114.0° |
| C14 | C19 | C18 | 118.4° | 120.0° |
| C14 | C19 | H191 | 120.8° | 120.1° |
| C16 | C17 | C18 | 118.5° | 120.2° |
| C16 | C17 | F3 | 118.8° | 119.9° |
| C19 | C18 | C17 | 122.8° | 120.0° |
| C19 | C18 | F2 | 121.1° | 120.0° |
| C18 | C19 | H191 | 120.8° | 120.0° |
| C18 | C17 | F3 | 122.7° | 119.9° |
| C17 | C18 | F2 | 116.1° | 120.0° |
| H91 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C6 | C5 | C3 | 177.6° | 180.0° |
| S1 | C6 | C5 | C4 | 177.7° | 180.0° |
| S1 | C6 | C3 | C2 | 176.3° | 179.8° |
| C6 | S1 | C7 | C20 | 173.8° | 170.0° |
| C6 | S1 | C7 | O1 | 41.9° | 70.1° |
| S1 | C6 | C5 | H51 | 2.3° | 0.1° |
| C6 | S1 | C7 | H71 | 65.5° | 50.0° |
| S1 | C6 | C3 | H31 | 3.7° | 0.0° |
| C7 | S1 | C6 | C5 | 89.8° | 180.0° |
| C7 | S1 | C6 | C3 | 87.8° | 0.0° |
| S1 | C7 | C20 | O4 | 41.1° | 57.6° |
| S1 | C7 | C20 | C11 | 85.1° | 177.6° |
| S1 | C7 | C20 | O1 | 144.2° | 120.0° |
| S1 | C7 | C20 | H71 | 106.9° | 120.0° |
| S1 | C7 | O1 | H71 | 106.2° | 120.0° |
| S1 | C7 | O1 | C8 | 82.4° | 178.9° |
| S1 | C7 | C20 | H201 | 161.0° | 62.5° |
| C6 | C5 | C4 | H51 | 180.0° | 179.9° |
| C5 | C6 | C3 | C2 | 1.3° | 0.2° |
| C6 | C5 | C4 | F4 | 179.1° | 180.0° |
| C6 | C5 | C4 | C1 | 1.7° | 0.3° |
| C5 | C6 | C3 | H31 | 178.7° | 180.0° |
| C3 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C3 | C2 | H31 | 180.0° | 179.8° |
| C6 | C3 | C2 | C1 | 1.2° | 0.2° |
| C3 | C6 | C5 | H51 | 179.9° | 179.9° |
| C6 | C3 | C2 | H21 | 178.8° | 179.7° |
| C5 | C4 | F4 | C1 | 177.4° | 179.7° |
| C5 | C4 | C1 | C2 | 1.9° | 0.3° |
| C5 | C4 | C1 | H11 | 178.1° | 179.8° |
| N2 | N3 | N1 | C11 | 178.5° | 179.7° |
| N2 | N3 | N1 | C12 | 1.3° | 0.0° |
| N3 | N2 | C13 | C12 | 1.2° | 0.1° |
| N3 | N2 | C13 | C14 | 176.4° | 180.0° |
| N1 | N3 | N2 | C13 | 1.5° | 0.1° |
| N3 | N1 | C11 | C12 | 176.7° | 179.7° |
| N3 | N1 | C11 | C20 | 120.7° | 146.7° |
| N3 | N1 | C11 | C10 | 110.5° | 27.2° |
| N3 | N1 | C12 | C13 | 0.5° | 0.0° |
| N3 | N1 | C11 | H111 | 2.9° | 93.1° |
| N3 | N1 | C12 | H121 | 179.4° | 180.0° |
| C3 | C2 | C1 | C4 | 0.4° | 0.0° |
| C3 | C2 | C1 | H21 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11 | 179.6° | 180.0° |
| F4 | C4 | C1 | C2 | 179.2° | 180.0° |
| F4 | C4 | C5 | H51 | 0.9° | 0.1° |
| F4 | C4 | C1 | H11 | 0.8° | 0.0° |
| C4 | C1 | C2 | H11 | 180.0° | 180.0° |
| C1 | C4 | C5 | H51 | 178.2° | 179.8° |
| C4 | C1 | C2 | H21 | 179.6° | 180.0° |
| N2 | C13 | C12 | N1 | 0.4° | 0.0° |
| N2 | C13 | C12 | C14 | 177.4° | 180.0° |
| N2 | C13 | C14 | C15 | 15.9° | 0.0° |
| N2 | C13 | C14 | C19 | 160.9° | 180.0° |
| N2 | C13 | C12 | H121 | 179.6° | 180.0° |
| O4 | C20 | C11 | N1 | 53.8° | 177.2° |
| O4 | C20 | C11 | C7 | 127.5° | 119.9° |
| O4 | C20 | C11 | H201 | 118.3° | 120.2° |
| O4 | C20 | C11 | C10 | 179.1° | 62.9° |
| O4 | C20 | C7 | H201 | 119.9° | 120.1° |
| O4 | C20 | C7 | O1 | 174.7° | 62.3° |
| O4 | C20 | C7 | H71 | 65.8° | 177.6° |
| O4 | C20 | C11 | H111 | 63.5° | 57.0° |
| C1 | C2 | C3 | H31 | 178.8° | 180.0° |
| N1 | C11 | C20 | C10 | 125.2° | 119.9° |
| N1 | C11 | C20 | H111 | 117.4° | 120.2° |
| N1 | C11 | C10 | H111 | 113.5° | 120.2° |
| N1 | C11 | C20 | C7 | 178.7° | 62.9° |
| C11 | N1 | C12 | C13 | 177.5° | 179.8° |
| N1 | C11 | C10 | C8 | 178.1° | 62.9° |
| N1 | C11 | C10 | O3 | 63.5° | 57.0° |
| N1 | C11 | C10 | H101 | 57.3° | 177.2° |
| N1 | C11 | C20 | H201 | 64.5° | 57.0° |
| C11 | N1 | C12 | H121 | 2.5° | 0.3° |
| C20 | C11 | C10 | H111 | 118.0° | 119.9° |
| C20 | C11 | N1 | C12 | 62.6° | 33.0° |
| C11 | C20 | C7 | H201 | 113.9° | 119.9° |
| C11 | C20 | C7 | O1 | 59.1° | 57.6° |
| C20 | C11 | C10 | C8 | 53.4° | 57.0° |
| C20 | C11 | C10 | O3 | 65.0° | 176.9° |
| C11 | C20 | C7 | H71 | 168.0° | 62.4° |
| C20 | C11 | C10 | H101 | 174.2° | 63.0° |
| C11 | C20 | O4 | H41 | 180.0° | 179.7° |
| C10 | C11 | N1 | C12 | 66.2° | 152.6° |
| C10 | C11 | C20 | C7 | 53.5° | 57.0° |
| C11 | C10 | C8 | O3 | 118.2° | 120.0° |
| C11 | C10 | C8 | H101 | 120.1° | 120.0° |
| C11 | C10 | C8 | O1 | 53.3° | 57.6° |
| C11 | C10 | C8 | C9 | 179.0° | 62.4° |
| C11 | C10 | O3 | H101 | 119.9° | 120.2° |
| C11 | C10 | C8 | H81 | 62.2° | 177.6° |
| C10 | C11 | C20 | H201 | 60.7° | 176.9° |
| C11 | C10 | O3 | H32 | 180.0° | 179.7° |
| N1 | C12 | C13 | H121 | 180.0° | 180.0° |
| N1 | C12 | C13 | C14 | 177.1° | 180.0° |
| C12 | N1 | C11 | H111 | 179.6° | 87.2° |
| C20 | C7 | O1 | H71 | 109.1° | 120.0° |
| C20 | C7 | O1 | C8 | 62.4° | 61.2° |
| C7 | C20 | C11 | H111 | 63.9° | 176.9° |
| C7 | C20 | O4 | H41 | 58.1° | 60.0° |
| C7 | O1 | C8 | C10 | 56.9° | 61.1° |
| C7 | O1 | C8 | C9 | 172.8° | 58.8° |
| C7 | O1 | C8 | H81 | 58.6° | 178.9° |
| O1 | C7 | C20 | H201 | 54.8° | 177.6° |
| C12 | C13 | C14 | C15 | 167.0° | 179.9° |
| C12 | C13 | C14 | C19 | 16.2° | 0.0° |
| C13 | C14 | C15 | C19 | 176.8° | 179.9° |
| C13 | C14 | C15 | C16 | 177.5° | 179.9° |
| C13 | C14 | C19 | C18 | 178.2° | 180.0° |
| C13 | C14 | C15 | H151 | 2.5° | 0.2° |
| C14 | C13 | C12 | H121 | 2.9° | 0.0° |
| C13 | C14 | C19 | H191 | 1.8° | 0.1° |
| C10 | C8 | O1 | C9 | 130.4° | 119.9° |
| C10 | C8 | O1 | H81 | 115.5° | 120.0° |
| C10 | C8 | C9 | H81 | 118.7° | 120.0° |
| C8 | C10 | O3 | H101 | 121.6° | 120.1° |
| C10 | C8 | C9 | O2 | 176.3° | 173.0° |
| C8 | C10 | C11 | H111 | 64.6° | 176.9° |
| C10 | C8 | C9 | H91 | 55.4° | 53.1° |
| C10 | C8 | C9 | H92 | 62.7° | 66.9° |
| C8 | C10 | O3 | H32 | 61.5° | 60.0° |
| O1 | C8 | C9 | H81 | 114.2° | 120.1° |
| O1 | C8 | C10 | O3 | 64.9° | 177.5° |
| O1 | C8 | C9 | O2 | 56.5° | 67.0° |
| C8 | O1 | C7 | H71 | 171.4° | 58.9° |
| O1 | C8 | C10 | H101 | 173.4° | 62.4° |
| O1 | C8 | C9 | H91 | 177.4° | 173.0° |
| O1 | C8 | C9 | H92 | 64.5° | 53.0° |
| C9 | C8 | C10 | O3 | 60.9° | 57.6° |
| C8 | C9 | O2 | H91 | 120.9° | 119.9° |
| C8 | C9 | O2 | H92 | 121.0° | 120.0° |
| C9 | C8 | C10 | H101 | 60.9° | 177.6° |
| C8 | C9 | H91 | H92 | 117.1° | 120.0° |
| C8 | C9 | O2 | H22 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | F1 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C19 | C18 | 1.3° | 0.1° |
| C15 | C14 | C19 | H191 | 178.7° | 180.0° |
| C15 | C16 | F1 | C17 | 179.1° | 179.9° |
| C16 | C15 | C14 | C19 | 0.7° | 0.1° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | F3 | 177.5° | 179.9° |
| O3 | C10 | C8 | H81 | 179.6° | 62.4° |
| O3 | C10 | C11 | H111 | 177.0° | 63.2° |
| F1 | C16 | C17 | C18 | 179.4° | 179.9° |
| F1 | C16 | C17 | F3 | 1.6° | 0.0° |
| F1 | C16 | C15 | H151 | 0.8° | 0.1° |
| O2 | C9 | C8 | H81 | 57.7° | 53.0° |
| O2 | C9 | H91 | H92 | 117.1° | 120.1° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 1.2° | 0.0° |
| C14 | C19 | C18 | F2 | 179.2° | 180.0° |
| C19 | C14 | C15 | H151 | 179.3° | 179.7° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | F3 | 177.7° | 179.9° |
| C16 | C17 | C18 | F2 | 178.5° | 180.0° |
| C17 | C16 | C15 | H151 | 179.9° | 179.8° |
| C19 | C18 | C17 | F2 | 178.1° | 180.0° |
| C19 | C18 | C17 | F3 | 178.1° | 179.9° |
| C17 | C18 | C19 | H191 | 178.8° | 179.9° |
| F3 | C17 | C18 | F2 | 3.8° | 0.1° |
| F2 | C18 | C19 | H191 | 0.8° | 0.1° |
| H71 | C7 | C20 | H201 | 54.0° | 57.5° |
| H81 | C8 | C10 | H101 | 57.8° | 57.6° |
| H81 | C8 | C9 | H91 | 63.2° | 66.9° |
| H81 | C8 | C9 | H92 | 178.6° | 173.0° |
| H101 | C10 | C11 | H111 | 56.2° | 56.9° |
| H101 | C10 | O3 | H32 | 60.1° | 60.1° |
| H201 | C20 | C11 | H111 | 178.1° | 63.2° |
| H201 | C20 | O4 | H41 | 61.9° | 60.1° |
| H11 | C1 | C2 | H21 | 0.4° | 0.1° |
| H21 | C2 | C3 | H31 | 1.2° | 0.0° |
| H91 | C9 | O2 | H22 | 59.1° | 60.1° |
| H92 | C9 | O2 | H22 | 59.1° | 60.0° |
