P6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | trip | 1.17Å | 1.16Å | |
| C21 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C18 | sing | 1.36Å | 1.36Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| N5 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.53Å | |
| C15 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.40Å | 1.35Å | |
| N2 | C10 | sing | 1.38Å | 1.32Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | doub | 1.30Å | 1.39Å | |
| C10 | S1 | sing | 1.77Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.49Å | |
| S1 | C9 | sing | 1.82Å | 1.81Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | F2 | sing | 1.35Å | 1.35Å | |
| C1 | C11 | sing | 1.53Å | 1.54Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | F1 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C9 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| C8 | C14 | sing | 1.53Å | 1.54Å | |
| O1 | C13 | sing | 1.43Å | 1.44Å | |
| O1 | C12 | sing | 1.43Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 179.1° | 180.0° |
| C21 | C22 | H21 | 180.0° | 179.9° |
| C21 | C20 | O3 | 110.5° | 109.5° |
| C21 | C20 | H19 | 109.2° | 109.5° |
| C21 | C20 | H20 | 109.2° | 109.5° |
| C20 | O3 | C18 | 118.0° | 117.0° |
| O3 | C20 | H19 | 109.2° | 109.5° |
| O3 | C20 | H20 | 109.2° | 109.5° |
| O3 | C18 | C17 | 116.9° | 120.0° |
| O3 | C18 | N5 | 124.0° | 119.9° |
| C17 | C18 | N5 | 119.1° | 120.1° |
| C18 | C17 | N4 | 120.2° | 120.1° |
| C18 | C17 | H18 | 119.9° | 119.9° |
| C18 | N5 | C19 | 120.3° | 120.0° |
| C17 | N4 | C16 | 121.1° | 120.0° |
| N4 | C17 | H18 | 119.9° | 120.0° |
| N5 | C19 | C16 | 120.3° | 120.0° |
| N5 | C19 | H17 | 119.8° | 120.0° |
| N4 | C16 | C19 | 118.9° | 120.0° |
| N4 | C16 | C15 | 120.1° | 120.0° |
| C19 | C16 | C15 | 120.9° | 120.0° |
| C16 | C19 | H17 | 119.8° | 120.0° |
| C16 | C15 | O2 | 119.2° | 120.0° |
| C16 | C15 | N3 | 114.4° | 120.0° |
| O2 | C15 | N3 | 126.4° | 120.0° |
| C15 | N3 | C4 | 127.6° | 120.0° |
| C15 | N3 | H16 | 116.2° | 120.0° |
| N3 | C4 | C3 | 118.6° | 120.1° |
| N3 | C4 | C5 | 123.3° | 120.0° |
| C4 | N3 | H16 | 116.2° | 120.0° |
| N2 | C10 | N1 | 119.5° | 120.3° |
| N2 | C10 | S1 | 120.2° | 120.2° |
| C10 | N2 | H9 | 120.0° | 120.0° |
| C10 | N2 | H10 | 120.0° | 120.0° |
| C3 | C4 | C5 | 118.1° | 119.9° |
| C4 | C3 | C2 | 122.8° | 120.0° |
| C4 | C3 | H14 | 118.6° | 120.0° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C4 | C5 | H15 | 120.3° | 120.1° |
| C3 | C2 | C1 | 122.5° | 119.9° |
| C3 | C2 | C7 | 117.7° | 120.1° |
| C2 | C3 | H14 | 118.6° | 120.0° |
| N1 | C10 | S1 | 120.2° | 119.6° |
| C10 | N1 | C1 | 123.5° | 122.5° |
| C10 | S1 | C9 | 100.4° | 98.4° |
| C5 | C6 | C7 | 121.4° | 120.0° |
| C5 | C6 | F2 | 120.5° | 120.0° |
| C6 | C5 | H15 | 120.3° | 120.0° |
| N1 | C1 | C2 | 110.8° | 109.2° |
| N1 | C1 | C11 | 103.4° | 109.2° |
| N1 | C1 | C8 | 112.8° | 110.8° |
| S1 | C9 | C8 | 118.1° | 114.5° |
| S1 | C9 | C14 | 114.6° | 116.9° |
| S1 | C9 | C12 | 117.1° | 116.7° |
| C1 | C2 | C7 | 119.7° | 120.0° |
| C2 | C1 | C11 | 107.5° | 109.2° |
| C2 | C1 | C8 | 112.1° | 109.2° |
| C2 | C7 | C6 | 120.6° | 120.0° |
| C2 | C7 | F1 | 120.9° | 120.0° |
| C7 | C6 | F2 | 118.2° | 120.0° |
| C6 | C7 | F1 | 118.5° | 120.0° |
| C11 | C1 | C8 | 109.7° | 109.2° |
| C1 | C11 | H11 | 109.5° | 109.5° |
| C1 | C11 | H12 | 109.5° | 109.5° |
| C1 | C11 | H13 | 109.5° | 109.5° |
| C1 | C8 | C9 | 117.9° | 115.7° |
| C1 | C8 | C14 | 119.7° | 117.5° |
| C1 | C8 | H6 | 115.8° | 116.3° |
| C8 | C9 | C14 | 60.9° | 59.7° |
| C8 | C9 | C12 | 115.1° | 118.4° |
| C9 | C8 | C14 | 60.0° | 59.8° |
| C9 | C8 | H6 | 116.3° | 117.8° |
| C14 | C9 | C12 | 119.3° | 118.4° |
| C9 | C14 | C8 | 59.0° | 60.5° |
| C9 | C14 | H7 | 120.1° | 117.4° |
| C9 | C14 | H8 | 120.2° | 117.4° |
| C9 | C12 | O1 | 108.3° | 109.4° |
| C9 | C12 | H4 | 109.8° | 109.5° |
| C9 | C12 | H5 | 109.8° | 109.5° |
| C14 | C8 | H6 | 115.7° | 117.8° |
| C8 | C14 | H7 | 120.2° | 117.5° |
| C8 | C14 | H8 | 120.1° | 117.5° |
| C13 | O1 | C12 | 112.4° | 114.0° |
| O1 | C13 | H1 | 109.5° | 109.5° |
| O1 | C13 | H2 | 109.5° | 109.5° |
| O1 | C13 | H3 | 109.5° | 109.5° |
| O1 | C12 | H4 | 109.8° | 109.5° |
| O1 | C12 | H5 | 109.7° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 115.5° |
| H9 | N2 | H10 | 120.0° | 120.0° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H19 | C20 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | O3 | 18.3° | 26.8° |
| C22 | C21 | C20 | H19 | 101.9° | 93.3° |
| C22 | C21 | C20 | H20 | 138.4° | 146.8° |
| C21 | C20 | O3 | H19 | 120.1° | 120.1° |
| C21 | C20 | O3 | H20 | 120.1° | 120.0° |
| C21 | C20 | O3 | C18 | 71.5° | 180.0° |
| C21 | C20 | H19 | H20 | 119.5° | 120.0° |
| C20 | C21 | C22 | H21 | 174.0° | 124.0° |
| C20 | O3 | C18 | C17 | 175.3° | 180.0° |
| C20 | O3 | C18 | N5 | 4.4° | 0.3° |
| O3 | C20 | H19 | H20 | 119.6° | 120.0° |
| O3 | C18 | C17 | N5 | 179.8° | 179.8° |
| O3 | C18 | C17 | N4 | 179.5° | 180.0° |
| O3 | C18 | N5 | C19 | 179.5° | 180.0° |
| O3 | C18 | C17 | H18 | 0.5° | 0.0° |
| C18 | O3 | C20 | H19 | 168.4° | 59.9° |
| C18 | O3 | C20 | H20 | 48.7° | 60.0° |
| C18 | C17 | N4 | H18 | 180.0° | 179.9° |
| C17 | C18 | N5 | C19 | 0.3° | 0.2° |
| C18 | C17 | N4 | C16 | 0.1° | 0.1° |
| N5 | C18 | C17 | N4 | 0.3° | 0.2° |
| C18 | N5 | C19 | C16 | 0.0° | 0.0° |
| C18 | N5 | C19 | H17 | 180.0° | 180.0° |
| N5 | C18 | C17 | H18 | 179.8° | 179.7° |
| C17 | N4 | C16 | C19 | 0.4° | 0.3° |
| C17 | N4 | C16 | C15 | 179.3° | 180.0° |
| N5 | C19 | C16 | N4 | 0.4° | 0.3° |
| N5 | C19 | C16 | H17 | 180.0° | 180.0° |
| N5 | C19 | C16 | C15 | 179.2° | 180.0° |
| N4 | C16 | C19 | C15 | 178.9° | 179.7° |
| N4 | C16 | C15 | O2 | 163.7° | 179.7° |
| N4 | C16 | C15 | N3 | 14.3° | 0.3° |
| N4 | C16 | C19 | H17 | 179.6° | 179.7° |
| C16 | N4 | C17 | H18 | 179.9° | 180.0° |
| C19 | C16 | C15 | O2 | 17.5° | 0.0° |
| C19 | C16 | C15 | N3 | 164.5° | 180.0° |
| C16 | C15 | O2 | N3 | 177.8° | 180.0° |
| C16 | C15 | N3 | C4 | 174.1° | 174.7° |
| C16 | C15 | N3 | H16 | 5.9° | 5.3° |
| C15 | C16 | C19 | H17 | 0.8° | 0.1° |
| O2 | C15 | N3 | C4 | 8.1° | 5.3° |
| O2 | C15 | N3 | H16 | 171.9° | 174.8° |
| C15 | N3 | C4 | H16 | 180.0° | 180.0° |
| C15 | N3 | C4 | C3 | 173.8° | 146.6° |
| C15 | N3 | C4 | C5 | 2.4° | 33.3° |
| N3 | C4 | C3 | C5 | 176.4° | 179.9° |
| N3 | C4 | C3 | C2 | 176.4° | 180.0° |
| N3 | C4 | C5 | C6 | 176.6° | 179.7° |
| N3 | C4 | C3 | H14 | 3.6° | 0.0° |
| N3 | C4 | C5 | H15 | 3.4° | 0.1° |
| N2 | C10 | N1 | S1 | 178.3° | 179.9° |
| N2 | C10 | N1 | C1 | 176.1° | 179.4° |
| N2 | C10 | S1 | C9 | 144.3° | 136.6° |
| C10 | N2 | H9 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C4 | C3 | C2 | C1 | 178.5° | 180.0° |
| C4 | C3 | C2 | C7 | 0.7° | 0.3° |
| C3 | C4 | C5 | H15 | 179.6° | 180.0° |
| C3 | C4 | N3 | H16 | 6.3° | 33.4° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H15 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.1° | 0.4° |
| C4 | C5 | C6 | F2 | 180.0° | 179.7° |
| C5 | C4 | C3 | H14 | 180.0° | 179.9° |
| C5 | C4 | N3 | H16 | 177.6° | 146.7° |
| C3 | C2 | C1 | N1 | 4.4° | 0.2° |
| C3 | C2 | C1 | C7 | 177.8° | 179.7° |
| C3 | C2 | C7 | C6 | 1.2° | 0.3° |
| C3 | C2 | C1 | C11 | 116.8° | 119.1° |
| C3 | C2 | C1 | C8 | 122.6° | 121.6° |
| C3 | C2 | C7 | F1 | 179.9° | 179.8° |
| N1 | C10 | S1 | C9 | 34.1° | 43.5° |
| C10 | N1 | C1 | C2 | 79.9° | 173.2° |
| C10 | N1 | C1 | C11 | 165.1° | 67.4° |
| C10 | N1 | C1 | C8 | 46.7° | 52.9° |
| N1 | C10 | N2 | H9 | 0.0° | 0.1° |
| N1 | C10 | N2 | H10 | 180.0° | 180.0° |
| S1 | C10 | N1 | C1 | 5.6° | 0.6° |
| C10 | S1 | C9 | C8 | 38.6° | 40.3° |
| C10 | S1 | C9 | C14 | 107.3° | 26.7° |
| C10 | S1 | C9 | C12 | 105.8° | 175.0° |
| S1 | C10 | N2 | H9 | 178.3° | 180.0° |
| S1 | C10 | N2 | H10 | 1.7° | 0.0° |
| C5 | C6 | C7 | C2 | 0.9° | 0.0° |
| C5 | C6 | C7 | F2 | 179.9° | 179.9° |
| C5 | C6 | C7 | F1 | 179.8° | 179.9° |
| N1 | C1 | C2 | C11 | 112.4° | 119.3° |
| N1 | C1 | C2 | C8 | 127.0° | 121.3° |
| N1 | C1 | C2 | C7 | 173.4° | 179.9° |
| N1 | C1 | C11 | C8 | 120.6° | 121.3° |
| N1 | C1 | C8 | C9 | 38.1° | 49.5° |
| N1 | C1 | C8 | C14 | 107.6° | 18.3° |
| N1 | C1 | C8 | H6 | 106.3° | 165.9° |
| N1 | C1 | C11 | H11 | 180.0° | 60.0° |
| N1 | C1 | C11 | H12 | 60.0° | 180.0° |
| N1 | C1 | C11 | H13 | 60.0° | 60.0° |
| S1 | C9 | C8 | C1 | 5.9° | 0.2° |
| S1 | C9 | C8 | C14 | 104.0° | 108.0° |
| S1 | C9 | C8 | C12 | 145.1° | 144.0° |
| S1 | C9 | C14 | C12 | 146.0° | 147.8° |
| S1 | C9 | C12 | O1 | 52.6° | 36.8° |
| S1 | C9 | C12 | H4 | 67.3° | 83.2° |
| S1 | C9 | C12 | H5 | 172.3° | 156.8° |
| S1 | C9 | C8 | H6 | 150.1° | 144.4° |
| S1 | C9 | C14 | H7 | 141.0° | 148.3° |
| S1 | C9 | C14 | H8 | 0.6° | 3.7° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C2 | C1 | C11 | C8 | 122.1° | 119.3° |
| C1 | C2 | C7 | F1 | 2.0° | 0.1° |
| C2 | C1 | C8 | C9 | 87.9° | 169.8° |
| C2 | C1 | C8 | C14 | 18.3° | 102.0° |
| C2 | C1 | C8 | H6 | 127.8° | 45.5° |
| C2 | C1 | C11 | H11 | 62.7° | 179.4° |
| C2 | C1 | C11 | H12 | 57.3° | 60.6° |
| C2 | C1 | C11 | H13 | 177.3° | 59.4° |
| C1 | C2 | C3 | H14 | 1.5° | 0.1° |
| C2 | C7 | C6 | F1 | 178.9° | 179.9° |
| C2 | C7 | C6 | F2 | 179.2° | 179.9° |
| C7 | C2 | C1 | C11 | 61.0° | 60.6° |
| C7 | C2 | C1 | C8 | 59.6° | 58.7° |
| C7 | C2 | C3 | H14 | 179.3° | 179.8° |
| C7 | C6 | C5 | H15 | 179.9° | 179.9° |
| F2 | C6 | C7 | F1 | 0.3° | 0.0° |
| F2 | C6 | C5 | H15 | 0.0° | 0.1° |
| C11 | C1 | C8 | C9 | 152.8° | 70.9° |
| C11 | C1 | C8 | C14 | 137.6° | 138.6° |
| C11 | C1 | C8 | H6 | 8.4° | 73.8° |
| C1 | C11 | H11 | H12 | 120.0° | 120.0° |
| C1 | C11 | H11 | H13 | 120.0° | 120.0° |
| C1 | C11 | H12 | H13 | 120.0° | 120.0° |
| C1 | C8 | C9 | C14 | 109.9° | 108.2° |
| C1 | C8 | C9 | H6 | 144.2° | 144.1° |
| C1 | C8 | C9 | C12 | 139.2° | 143.8° |
| C1 | C8 | C14 | H6 | 146.1° | 147.1° |
| C1 | C8 | C14 | H7 | 143.7° | 147.1° |
| C1 | C8 | C14 | H8 | 2.1° | 2.3° |
| C8 | C1 | C11 | H11 | 59.4° | 61.3° |
| C8 | C1 | C11 | H12 | 179.4° | 58.7° |
| C8 | C1 | C11 | H13 | 60.6° | 178.7° |
| C8 | C9 | C14 | C12 | 104.2° | 108.1° |
| C9 | C8 | C14 | H6 | 106.8° | 107.7° |
| C8 | C9 | C12 | O1 | 92.9° | 180.0° |
| C8 | C9 | C12 | H4 | 147.3° | 60.0° |
| C8 | C9 | C12 | H5 | 26.9° | 60.0° |
| C8 | C9 | C14 | H7 | 109.2° | 107.7° |
| C8 | C9 | C14 | H8 | 109.2° | 107.7° |
| C14 | C9 | C12 | O1 | 162.2° | 111.1° |
| C14 | C9 | C12 | H4 | 77.9° | 128.9° |
| C14 | C9 | C12 | H5 | 42.5° | 8.9° |
| C9 | C14 | H7 | H8 | 145.3° | 145.3° |
| C9 | C12 | O1 | C13 | 87.6° | 180.0° |
| C9 | C12 | O1 | H4 | 119.8° | 120.0° |
| C9 | C12 | O1 | H5 | 119.8° | 120.0° |
| C9 | C12 | H4 | H5 | 120.6° | 120.0° |
| C12 | C9 | C8 | H6 | 5.0° | 0.4° |
| C12 | C9 | C14 | H7 | 5.0° | 0.5° |
| C12 | C9 | C14 | H8 | 146.6° | 144.2° |
| C8 | C14 | H7 | H8 | 145.3° | 145.5° |
| O1 | C13 | H1 | H2 | 120.0° | 120.0° |
| O1 | C13 | H1 | H3 | 120.0° | 120.0° |
| O1 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | O1 | C12 | H4 | 152.6° | 60.0° |
| C13 | O1 | C12 | H5 | 32.2° | 60.0° |
| C12 | O1 | C13 | H1 | 180.0° | 180.0° |
| C12 | O1 | C13 | H2 | 60.0° | 60.0° |
| C12 | O1 | C13 | H3 | 60.0° | 60.0° |
| O1 | C12 | H4 | H5 | 120.5° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H6 | C8 | C14 | H7 | 2.4° | 0.1° |
| H6 | C8 | C14 | H8 | 144.0° | 144.7° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
