P6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.45Å | 1.48Å | |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.51Å | |
| C4 | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C5 | sing | 1.76Å | 1.79Å | |
| C5 | N1 | doub | 1.28Å | 1.30Å | |
| C5 | N2 | sing | 1.38Å | 1.38Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | F2 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.33Å | |
| C12 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C13 | sing | 1.47Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | F3 | sing | 1.40Å | 1.34Å | |
| C16 | F4 | sing | 1.40Å | 1.34Å | |
| C16 | F5 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.8° | 108.8° |
| C1 | C2 | N1 | 103.1° | 108.8° |
| C1 | C2 | C6 | 110.8° | 108.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C3 | C2 | N1 | 112.5° | 112.7° |
| C3 | C2 | C6 | 109.7° | 108.9° |
| C2 | C3 | C4 | 111.2° | 109.0° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C2 | C3 | H4 | 109.0° | 109.5° |
| N1 | C2 | C6 | 110.8° | 108.8° |
| C2 | N1 | C5 | 122.2° | 128.6° |
| C2 | C6 | C7 | 121.2° | 120.0° |
| C2 | C6 | C11 | 121.7° | 119.9° |
| C3 | C4 | S1 | 111.3° | 107.9° |
| C4 | C3 | H5 | 109.0° | 109.6° |
| C4 | C3 | H4 | 109.1° | 109.6° |
| C3 | C4 | H7 | 109.0° | 109.8° |
| C3 | C4 | H6 | 109.0° | 109.7° |
| C4 | S1 | C5 | 99.8° | 99.7° |
| S1 | C4 | H7 | 109.0° | 109.8° |
| S1 | C4 | H6 | 109.0° | 109.8° |
| S1 | C5 | N1 | 129.1° | 124.0° |
| S1 | C5 | N2 | 111.1° | 118.0° |
| N1 | C5 | N2 | 119.8° | 118.0° |
| C5 | N2 | H9 | 120.0° | 120.0° |
| C5 | N2 | H8 | 120.0° | 120.0° |
| C7 | C6 | C11 | 117.1° | 120.0° |
| C6 | C7 | C8 | 122.1° | 120.0° |
| C6 | C7 | H10 | 119.0° | 120.0° |
| C6 | C11 | C10 | 122.6° | 119.9° |
| C6 | C11 | F1 | 121.1° | 120.0° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C7 | C8 | C12 | 120.5° | 119.9° |
| C8 | C7 | H10 | 119.0° | 120.0° |
| C9 | C8 | C12 | 120.5° | 120.0° |
| C8 | C9 | C10 | 121.3° | 119.9° |
| C8 | C9 | F2 | 119.9° | 120.0° |
| C8 | C12 | N3 | 106.9° | 109.5° |
| C8 | C12 | H13 | 110.1° | 109.4° |
| C8 | C12 | H12 | 110.1° | 109.5° |
| C10 | C9 | F2 | 118.9° | 120.0° |
| C9 | C10 | C11 | 118.0° | 120.0° |
| C9 | C10 | H11 | 121.0° | 120.0° |
| C10 | C11 | F1 | 116.3° | 120.1° |
| C11 | C10 | H11 | 121.0° | 120.0° |
| C12 | N3 | C13 | 114.9° | 111.0° |
| N3 | C12 | H13 | 110.1° | 109.4° |
| N3 | C12 | H12 | 110.1° | 109.5° |
| C12 | N3 | H14 | 108.1° | 111.0° |
| N3 | C13 | C14 | 118.3° | 117.5° |
| N3 | C13 | C15 | 118.6° | 117.5° |
| N3 | C13 | C16 | 115.6° | 115.5° |
| C13 | N3 | H14 | 108.1° | 110.9° |
| C14 | C13 | C15 | 59.5° | 60.0° |
| C14 | C13 | C16 | 116.8° | 117.5° |
| C13 | C14 | C15 | 60.3° | 60.0° |
| C13 | C14 | H15 | 120.0° | 117.5° |
| C13 | C14 | H16 | 120.0° | 117.5° |
| C15 | C13 | C16 | 116.6° | 117.5° |
| C13 | C15 | C14 | 60.3° | 60.0° |
| C13 | C15 | H17 | 119.9° | 117.5° |
| C13 | C15 | H18 | 120.0° | 117.5° |
| C13 | C16 | F3 | 115.3° | 109.5° |
| C13 | C16 | F4 | 112.9° | 109.5° |
| C13 | C16 | F5 | 112.9° | 109.4° |
| C15 | C14 | H15 | 120.0° | 117.5° |
| C15 | C14 | H16 | 120.0° | 117.5° |
| C14 | C15 | H17 | 120.0° | 117.5° |
| C14 | C15 | H18 | 120.0° | 117.4° |
| F3 | C16 | F4 | 104.7° | 109.5° |
| F3 | C16 | F5 | 104.7° | 109.5° |
| F4 | C16 | F5 | 105.3° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.6° |
| H7 | C4 | H6 | 109.4° | 109.8° |
| H9 | N2 | H8 | 120.0° | 120.0° |
| H13 | C12 | H12 | 109.4° | 109.4° |
| H15 | C14 | H16 | 109.4° | 115.6° |
| H17 | C15 | H18 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 114.3° | 120.8° |
| C1 | C2 | C3 | C6 | 122.0° | 118.5° |
| C1 | C2 | N1 | C6 | 118.6° | 118.5° |
| C1 | C2 | C3 | C4 | 177.1° | 64.9° |
| C1 | C2 | N1 | C5 | 147.8° | 101.0° |
| C1 | C2 | C6 | C7 | 124.3° | 120.0° |
| C1 | C2 | C6 | C11 | 55.2° | 59.7° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H5 | 62.6° | 175.2° |
| C1 | C2 | C3 | H4 | 56.8° | 54.9° |
| C3 | C2 | N1 | C6 | 123.1° | 120.8° |
| C2 | C3 | C4 | H5 | 120.3° | 119.8° |
| C2 | C3 | C4 | H4 | 120.3° | 119.9° |
| C2 | C3 | C4 | S1 | 64.8° | 71.0° |
| C3 | C2 | N1 | C5 | 29.6° | 19.7° |
| C3 | C2 | C6 | C7 | 114.3° | 121.5° |
| C3 | C2 | C6 | C11 | 66.2° | 58.8° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H5 | H4 | 119.2° | 120.2° |
| C2 | C3 | C4 | H7 | 55.5° | 48.6° |
| C2 | C3 | C4 | H6 | 174.9° | 169.4° |
| N1 | C2 | C3 | C4 | 62.8° | 55.8° |
| C2 | N1 | C5 | S1 | 2.1° | 1.4° |
| C2 | N1 | C5 | N2 | 177.6° | 178.5° |
| N1 | C2 | C6 | C7 | 10.5° | 1.6° |
| N1 | C2 | C6 | C11 | 169.0° | 178.1° |
| N1 | C2 | C1 | H1 | 59.9° | 176.9° |
| N1 | C2 | C1 | H3 | 60.1° | 56.9° |
| N1 | C2 | C1 | H2 | 179.9° | 63.1° |
| N1 | C2 | C3 | H5 | 176.9° | 64.0° |
| N1 | C2 | C3 | H4 | 57.4° | 175.7° |
| C6 | C2 | C3 | C4 | 60.9° | 176.6° |
| C6 | C2 | N1 | C5 | 93.6° | 140.5° |
| C2 | C6 | C7 | C11 | 179.5° | 179.7° |
| C2 | C6 | C7 | C8 | 178.7° | 180.0° |
| C2 | C6 | C11 | C10 | 177.9° | 179.7° |
| C2 | C6 | C11 | F1 | 2.6° | 0.1° |
| C6 | C2 | C1 | H1 | 58.7° | 58.5° |
| C6 | C2 | C1 | H3 | 178.7° | 61.5° |
| C6 | C2 | C1 | H2 | 61.3° | 178.5° |
| C6 | C2 | C3 | H5 | 59.3° | 56.7° |
| C6 | C2 | C3 | H4 | 178.8° | 63.6° |
| C2 | C6 | C7 | H10 | 1.3° | 0.1° |
| C3 | C4 | S1 | H7 | 120.3° | 119.6° |
| C3 | C4 | S1 | H6 | 120.3° | 119.5° |
| C3 | C4 | S1 | C5 | 33.7° | 47.3° |
| C4 | C3 | H5 | H4 | 119.2° | 120.3° |
| C3 | C4 | H7 | H6 | 119.1° | 120.7° |
| C4 | S1 | C5 | N1 | 3.6° | 14.9° |
| C4 | S1 | C5 | N2 | 176.1° | 165.0° |
| S1 | C4 | C3 | H5 | 175.0° | 48.8° |
| S1 | C4 | C3 | H4 | 55.5° | 169.1° |
| S1 | C4 | H7 | H6 | 119.2° | 120.9° |
| S1 | C5 | N1 | N2 | 179.7° | 179.9° |
| C5 | S1 | C4 | H7 | 86.6° | 72.3° |
| C5 | S1 | C4 | H6 | 154.0° | 166.8° |
| S1 | C5 | N2 | H9 | 0.0° | 0.0° |
| S1 | C5 | N2 | H8 | 180.0° | 180.0° |
| N1 | C5 | N2 | H9 | 179.7° | 180.0° |
| N1 | C5 | N2 | H8 | 0.3° | 0.0° |
| C5 | N2 | H9 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C6 | C7 | C8 | C12 | 178.2° | 180.0° |
| C7 | C6 | C11 | C10 | 1.6° | 0.6° |
| C7 | C6 | C11 | F1 | 177.9° | 179.7° |
| C11 | C6 | C7 | C8 | 0.8° | 0.3° |
| C6 | C11 | C10 | C9 | 0.8° | 0.5° |
| C6 | C11 | C10 | F1 | 179.6° | 179.7° |
| C11 | C6 | C7 | H10 | 179.2° | 179.8° |
| C6 | C11 | C10 | H11 | 179.2° | 179.8° |
| C7 | C8 | C9 | C12 | 179.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.0° |
| C7 | C8 | C9 | F2 | 177.9° | 180.0° |
| C7 | C8 | C12 | N3 | 97.5° | 105.0° |
| C7 | C8 | C12 | H13 | 22.1° | 135.1° |
| C7 | C8 | C12 | H12 | 142.9° | 15.1° |
| C8 | C9 | C10 | F2 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.3° |
| C9 | C8 | C12 | N3 | 81.5° | 74.9° |
| C9 | C8 | C7 | H10 | 179.2° | 180.0° |
| C8 | C9 | C10 | H11 | 179.1° | 180.0° |
| C9 | C8 | C12 | H13 | 158.9° | 45.0° |
| C9 | C8 | C12 | H12 | 38.1° | 164.9° |
| C12 | C8 | C9 | C10 | 177.3° | 180.0° |
| C12 | C8 | C9 | F2 | 3.1° | 0.0° |
| C8 | C12 | N3 | H13 | 119.6° | 119.9° |
| C8 | C12 | N3 | H12 | 119.6° | 120.1° |
| C8 | C12 | N3 | C13 | 157.5° | 174.8° |
| C12 | C8 | C7 | H10 | 1.8° | 0.1° |
| C8 | C12 | H13 | H12 | 121.2° | 120.0° |
| C8 | C12 | N3 | H14 | 36.7° | 61.3° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | F1 | 178.8° | 179.8° |
| F2 | C9 | C10 | C11 | 178.6° | 179.7° |
| F2 | C9 | C10 | H11 | 1.4° | 0.1° |
| F1 | C11 | C10 | H11 | 1.2° | 0.1° |
| C12 | N3 | C13 | H14 | 120.8° | 123.9° |
| C12 | N3 | C13 | C14 | 75.6° | 58.3° |
| C12 | N3 | C13 | C15 | 144.3° | 127.0° |
| C12 | N3 | C13 | C16 | 70.1° | 87.3° |
| N3 | C12 | H13 | H12 | 121.2° | 120.0° |
| N3 | C13 | C14 | C15 | 108.2° | 107.5° |
| N3 | C13 | C14 | C16 | 145.3° | 144.9° |
| N3 | C13 | C15 | C16 | 145.3° | 145.1° |
| N3 | C13 | C16 | F3 | 178.9° | 65.1° |
| N3 | C13 | C16 | F4 | 60.8° | 174.8° |
| N3 | C13 | C16 | F5 | 58.6° | 54.9° |
| C13 | N3 | C12 | H13 | 82.9° | 54.9° |
| C13 | N3 | C12 | H12 | 37.8° | 65.1° |
| N3 | C13 | C14 | H15 | 142.2° | 145.0° |
| N3 | C13 | C14 | H16 | 1.3° | 0.1° |
| N3 | C13 | C15 | H17 | 1.8° | 0.0° |
| N3 | C13 | C15 | H18 | 142.7° | 145.1° |
| C14 | C13 | C15 | C16 | 106.9° | 107.4° |
| C13 | C14 | C15 | H15 | 109.6° | 107.5° |
| C13 | C14 | C15 | H16 | 109.6° | 107.5° |
| C14 | C13 | C16 | F3 | 32.7° | 80.5° |
| C14 | C13 | C16 | F4 | 153.0° | 39.6° |
| C14 | C13 | C16 | F5 | 87.6° | 159.5° |
| C14 | C13 | N3 | H14 | 45.1° | 65.6° |
| C13 | C14 | H15 | H16 | 144.6° | 145.7° |
| C14 | C13 | C15 | H17 | 109.6° | 107.5° |
| C14 | C13 | C15 | H18 | 109.5° | 107.4° |
| C15 | C13 | C16 | F3 | 34.8° | 149.1° |
| C15 | C13 | C16 | F4 | 85.5° | 29.1° |
| C15 | C13 | C16 | F5 | 155.1° | 90.9° |
| C15 | C13 | N3 | H14 | 23.5° | 3.0° |
| C13 | C15 | H17 | H18 | 144.6° | 145.8° |
| C13 | C16 | F3 | F4 | 124.7° | 120.0° |
| C13 | C16 | F3 | F5 | 124.7° | 120.0° |
| C13 | C16 | F4 | F5 | 123.7° | 119.9° |
| C16 | C13 | N3 | H14 | 169.1° | 148.8° |
| C16 | C13 | C14 | H15 | 3.1° | 0.1° |
| C16 | C13 | C14 | H16 | 144.0° | 145.0° |
| C16 | C13 | C15 | H17 | 143.6° | 145.1° |
| C16 | C13 | C15 | H18 | 2.7° | 0.0° |
| C15 | C14 | H15 | H16 | 144.6° | 145.6° |
| C14 | C15 | H17 | H18 | 144.6° | 145.6° |
| F3 | C16 | F4 | F5 | 110.1° | 120.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H5 | C3 | C4 | H7 | 64.8° | 168.4° |
| H5 | C3 | C4 | H6 | 54.6° | 70.8° |
| H4 | C3 | C4 | H7 | 175.8° | 71.2° |
| H4 | C3 | C4 | H6 | 64.8° | 49.5° |
| H13 | C12 | N3 | H14 | 156.3° | 178.8° |
| H12 | C12 | N3 | H14 | 83.0° | 58.8° |
| H15 | C14 | C15 | H17 | 140.9° | 145.0° |
| H15 | C14 | C15 | H18 | 0.0° | 0.0° |
| H16 | C14 | C15 | H17 | 0.0° | 0.0° |
| H16 | C14 | C15 | H18 | 140.9° | 145.0° |
