P06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C47 | C50 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C50 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | C46 | doub | 1.39Å | 1.39Å | Aromatic |
| C49 | F52 | sing | 1.35Å | 1.34Å | |
| C49 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C46 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | F53 | sing | 1.35Å | 1.34Å | |
| C43 | S42 | sing | 1.76Å | 1.78Å | |
| C7 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| S42 | O55 | doub | 1.42Å | 1.45Å | |
| S42 | N40 | sing | 1.66Å | 1.72Å | |
| S42 | O54 | doub | 1.42Å | 1.45Å | |
| C33 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.39Å | |
| C1 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N40 | C31 | sing | 1.40Å | 1.44Å | |
| C37 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C12 | sing | 1.47Å | 1.47Å | |
| C35 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | F39 | sing | 1.35Å | 1.34Å | |
| C30 | C16 | sing | 1.48Å | 1.45Å | |
| C12 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.38Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| N15 | C14 | doub | 1.29Å | 1.32Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C26 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C22 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.08Å | 1.08Å | |
| C35 | H15 | sing | 1.08Å | 1.08Å | |
| C37 | H16 | sing | 1.08Å | 1.08Å | |
| N40 | H17 | sing | 0.97Å | 1.00Å | |
| C44 | H18 | sing | 1.08Å | 1.08Å | |
| C47 | H19 | sing | 1.08Å | 1.08Å | |
| C50 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C50 | C47 | C44 | 119.6° | 120.1° |
| C47 | C50 | C49 | 120.0° | 120.0° |
| C50 | C47 | H19 | 120.2° | 120.0° |
| C47 | C50 | H20 | 120.0° | 120.0° |
| C47 | C44 | C46 | 120.1° | 120.0° |
| C47 | C44 | H18 | 120.0° | 120.0° |
| C44 | C47 | H19 | 120.2° | 119.9° |
| C50 | C49 | F52 | 118.6° | 120.0° |
| C50 | C49 | C43 | 120.7° | 120.0° |
| C49 | C50 | H20 | 120.0° | 120.0° |
| C44 | C46 | C43 | 120.6° | 120.0° |
| C44 | C46 | F53 | 118.3° | 120.0° |
| C46 | C44 | H18 | 119.9° | 120.0° |
| F52 | C49 | C43 | 120.6° | 120.1° |
| C49 | C43 | C46 | 119.0° | 120.0° |
| C49 | C43 | S42 | 119.3° | 120.0° |
| C43 | C46 | F53 | 121.1° | 120.0° |
| C46 | C43 | S42 | 121.7° | 120.0° |
| C43 | S42 | O55 | 105.6° | 106.4° |
| C43 | S42 | N40 | 102.4° | 107.2° |
| C43 | S42 | O54 | 109.2° | 106.4° |
| N6 | C7 | C4 | 124.0° | 119.3° |
| C7 | N6 | C1 | 116.8° | 121.1° |
| N6 | C7 | H2 | 118.0° | 120.4° |
| C7 | C4 | C2 | 115.7° | 118.4° |
| C7 | C4 | H1 | 122.1° | 120.8° |
| C4 | C7 | H2 | 118.0° | 120.3° |
| N6 | C1 | N9 | 118.0° | 119.2° |
| N6 | C1 | N3 | 123.5° | 121.7° |
| C4 | C2 | N3 | 122.3° | 118.9° |
| C4 | C2 | C12 | 123.3° | 120.5° |
| C2 | C4 | H1 | 122.1° | 120.8° |
| O55 | S42 | N40 | 108.6° | 106.4° |
| O55 | S42 | O54 | 119.1° | 123.1° |
| N40 | S42 | O54 | 110.6° | 106.4° |
| S42 | N40 | C31 | 122.7° | 120.0° |
| S42 | N40 | H17 | 106.1° | 120.0° |
| C37 | C33 | C31 | 119.6° | 120.2° |
| C33 | C37 | C35 | 120.6° | 120.2° |
| C37 | C33 | H14 | 120.2° | 119.9° |
| C33 | C37 | H16 | 119.7° | 119.9° |
| C33 | C31 | N40 | 124.4° | 120.0° |
| C33 | C31 | C32 | 119.3° | 120.0° |
| C31 | C33 | H14 | 120.2° | 119.9° |
| N9 | C1 | N3 | 118.6° | 119.1° |
| C1 | N9 | H3 | 109.5° | 120.0° |
| C1 | N9 | H4 | 109.4° | 120.0° |
| C1 | N3 | C2 | 117.8° | 120.6° |
| N40 | C31 | C32 | 116.3° | 120.1° |
| C31 | N40 | H17 | 106.1° | 120.0° |
| C37 | C35 | C30 | 120.1° | 120.0° |
| C37 | C35 | H15 | 119.9° | 120.0° |
| C35 | C37 | H16 | 119.7° | 119.9° |
| C31 | C32 | C30 | 121.9° | 119.8° |
| C31 | C32 | F39 | 118.3° | 120.1° |
| N3 | C2 | C12 | 114.5° | 120.5° |
| C2 | C12 | C16 | 134.0° | 126.2° |
| C2 | C12 | S13 | 118.0° | 126.2° |
| C35 | C30 | C32 | 118.5° | 119.8° |
| C35 | C30 | C16 | 123.0° | 120.1° |
| C30 | C35 | H15 | 119.9° | 120.0° |
| C30 | C32 | F39 | 119.8° | 120.1° |
| C32 | C30 | C16 | 118.5° | 120.1° |
| C30 | C16 | C12 | 127.9° | 123.3° |
| C30 | C16 | N15 | 116.4° | 123.3° |
| C16 | C12 | S13 | 108.0° | 107.7° |
| C12 | C16 | N15 | 115.7° | 113.5° |
| C12 | S13 | C14 | 91.1° | 90.5° |
| C16 | N15 | C14 | 111.2° | 117.4° |
| S13 | C14 | N15 | 113.9° | 110.9° |
| S13 | C14 | C17 | 122.5° | 124.5° |
| N15 | C14 | C17 | 123.6° | 124.6° |
| C14 | C17 | C26 | 110.3° | 109.4° |
| C14 | C17 | C18 | 111.8° | 109.5° |
| C14 | C17 | C22 | 109.5° | 109.5° |
| C26 | C17 | C18 | 109.4° | 109.5° |
| C26 | C17 | C22 | 108.2° | 109.5° |
| C17 | C26 | H11 | 109.5° | 109.5° |
| C17 | C26 | H12 | 109.5° | 109.5° |
| C17 | C26 | H13 | 109.5° | 109.4° |
| C18 | C17 | C22 | 107.5° | 109.5° |
| C17 | C18 | H5 | 109.5° | 109.5° |
| C17 | C18 | H6 | 109.5° | 109.4° |
| C17 | C18 | H7 | 109.5° | 109.4° |
| C17 | C22 | H8 | 109.5° | 109.5° |
| C17 | C22 | H9 | 109.5° | 109.4° |
| C17 | C22 | H10 | 109.5° | 109.4° |
| H3 | N9 | H4 | 109.5° | 120.0° |
| H5 | C18 | H6 | 109.4° | 109.6° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H13 | 109.4° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C50 | C47 | C44 | H19 | 180.0° | 179.8° |
| C47 | C50 | C49 | H20 | 180.0° | 179.9° |
| C50 | C47 | C44 | C46 | 0.3° | 0.2° |
| C47 | C50 | C49 | F52 | 180.0° | 180.0° |
| C47 | C50 | C49 | C43 | 0.0° | 0.1° |
| C50 | C47 | C44 | H18 | 179.7° | 179.8° |
| C44 | C47 | C50 | C49 | 0.1° | 0.2° |
| C47 | C44 | C46 | H18 | 180.0° | 180.0° |
| C47 | C44 | C46 | C43 | 0.3° | 0.0° |
| C47 | C44 | C46 | F53 | 180.0° | 180.0° |
| C44 | C47 | C50 | H20 | 179.9° | 180.0° |
| C50 | C49 | F52 | C43 | 180.0° | 179.9° |
| C50 | C49 | C43 | C46 | 0.0° | 0.4° |
| C50 | C49 | C43 | S42 | 179.9° | 180.0° |
| C49 | C50 | C47 | H19 | 179.9° | 180.0° |
| C44 | C46 | C43 | C49 | 0.2° | 0.3° |
| C44 | C46 | C43 | F53 | 179.7° | 180.0° |
| C44 | C46 | C43 | S42 | 179.7° | 180.0° |
| C46 | C44 | C47 | H19 | 179.7° | 179.9° |
| F52 | C49 | C43 | C46 | 180.0° | 179.7° |
| F52 | C49 | C43 | S42 | 0.1° | 0.1° |
| F52 | C49 | C50 | H20 | 0.0° | 0.2° |
| C49 | C43 | C46 | S42 | 179.9° | 179.7° |
| C49 | C43 | C46 | F53 | 179.9° | 179.7° |
| C49 | C43 | S42 | O55 | 46.1° | 23.3° |
| C49 | C43 | S42 | N40 | 67.5° | 90.3° |
| C49 | C43 | S42 | O54 | 175.3° | 156.1° |
| C43 | C49 | C50 | H20 | 180.0° | 179.7° |
| C46 | C43 | S42 | O55 | 133.8° | 156.4° |
| C46 | C43 | S42 | N40 | 112.7° | 90.0° |
| C46 | C43 | S42 | O54 | 4.6° | 23.6° |
| C43 | C46 | C44 | H18 | 179.7° | 180.0° |
| F53 | C46 | C43 | S42 | 0.0° | 0.0° |
| F53 | C46 | C44 | H18 | 0.0° | 0.0° |
| C43 | S42 | O55 | N40 | 109.2° | 114.1° |
| C43 | S42 | O55 | O54 | 123.1° | 122.9° |
| C43 | S42 | N40 | O54 | 116.3° | 113.6° |
| C43 | S42 | N40 | C31 | 83.5° | 59.9° |
| C43 | S42 | N40 | H17 | 38.3° | 120.1° |
| N6 | C7 | C4 | H2 | 180.0° | 179.9° |
| N6 | C7 | C4 | C2 | 0.4° | 0.1° |
| C7 | N6 | C1 | N9 | 180.0° | 180.0° |
| C7 | N6 | C1 | N3 | 0.0° | 0.3° |
| N6 | C7 | C4 | H1 | 179.6° | 180.0° |
| C4 | C7 | N6 | C1 | 0.2° | 0.0° |
| C7 | C4 | C2 | H1 | 180.0° | 179.9° |
| C7 | C4 | C2 | N3 | 0.4° | 0.1° |
| C7 | C4 | C2 | C12 | 179.7° | 179.8° |
| N6 | C1 | N9 | N3 | 179.9° | 179.7° |
| N6 | C1 | N3 | C2 | 0.0° | 0.3° |
| C1 | N6 | C7 | H2 | 179.8° | 180.0° |
| N6 | C1 | N9 | H3 | 0.0° | 174.8° |
| N6 | C1 | N9 | H4 | 120.0° | 5.3° |
| C4 | C2 | N3 | C1 | 0.3° | 0.1° |
| C4 | C2 | N3 | C12 | 179.3° | 179.9° |
| C4 | C2 | C12 | C16 | 11.6° | 174.2° |
| C4 | C2 | C12 | S13 | 167.8° | 5.5° |
| C2 | C4 | C7 | H2 | 179.6° | 179.8° |
| O55 | S42 | N40 | O54 | 132.4° | 132.9° |
| O55 | S42 | N40 | C31 | 165.1° | 53.7° |
| O55 | S42 | N40 | H17 | 73.1° | 126.4° |
| S42 | N40 | C31 | C33 | 22.0° | 35.8° |
| S42 | N40 | C31 | H17 | 121.8° | 180.0° |
| S42 | N40 | C31 | C32 | 158.5° | 144.3° |
| O54 | S42 | N40 | C31 | 32.7° | 173.5° |
| O54 | S42 | N40 | H17 | 154.6° | 6.5° |
| C37 | C33 | C31 | H14 | 180.0° | 179.8° |
| C37 | C33 | C31 | N40 | 179.7° | 179.7° |
| C33 | C37 | C35 | H16 | 180.0° | 179.7° |
| C37 | C33 | C31 | C32 | 0.3° | 0.2° |
| C33 | C37 | C35 | C30 | 0.3° | 0.0° |
| C33 | C37 | C35 | H15 | 179.7° | 180.0° |
| C33 | C31 | N40 | C32 | 179.4° | 180.0° |
| C31 | C33 | C37 | C35 | 0.1° | 0.3° |
| C33 | C31 | C32 | C30 | 0.0° | 0.0° |
| C33 | C31 | C32 | F39 | 179.8° | 180.0° |
| C31 | C33 | C37 | H16 | 179.9° | 179.9° |
| C33 | C31 | N40 | H17 | 99.8° | 144.3° |
| N9 | C1 | N3 | C2 | 179.9° | 180.0° |
| C1 | N9 | H3 | H4 | 120.0° | 179.9° |
| C1 | N3 | C2 | C12 | 179.6° | 180.0° |
| N3 | C1 | N9 | H3 | 179.9° | 5.0° |
| N3 | C1 | N9 | H4 | 60.1° | 175.0° |
| N40 | C31 | C32 | C30 | 179.5° | 180.0° |
| N40 | C31 | C32 | F39 | 0.3° | 0.0° |
| N40 | C31 | C33 | H14 | 0.3° | 0.1° |
| C37 | C35 | C30 | H15 | 180.0° | 180.0° |
| C37 | C35 | C30 | C32 | 0.6° | 0.3° |
| C37 | C35 | C30 | C16 | 179.2° | 180.0° |
| C35 | C37 | C33 | H14 | 179.9° | 180.0° |
| C31 | C32 | C30 | C35 | 0.4° | 0.3° |
| C31 | C32 | C30 | F39 | 179.8° | 180.0° |
| C31 | C32 | C30 | C16 | 179.1° | 180.0° |
| C32 | C31 | C33 | H14 | 179.8° | 180.0° |
| C32 | C31 | N40 | H17 | 79.6° | 35.7° |
| N3 | C2 | C12 | C16 | 169.1° | 5.9° |
| N3 | C2 | C12 | S13 | 11.5° | 174.5° |
| N3 | C2 | C4 | H1 | 179.6° | 180.0° |
| C2 | C12 | C16 | C30 | 0.6° | 0.0° |
| C2 | C12 | C16 | S13 | 179.5° | 179.7° |
| C2 | C12 | C16 | N15 | 179.5° | 179.9° |
| C2 | C12 | S13 | C14 | 179.6° | 180.0° |
| C12 | C2 | C4 | H1 | 0.4° | 0.1° |
| C35 | C30 | C32 | C16 | 178.7° | 179.7° |
| C35 | C30 | C32 | F39 | 179.8° | 179.7° |
| C35 | C30 | C16 | C12 | 62.2° | 58.7° |
| C35 | C30 | C16 | N15 | 117.7° | 121.5° |
| C30 | C35 | C37 | H16 | 179.7° | 179.7° |
| C32 | C30 | C16 | C12 | 119.2° | 121.6° |
| C32 | C30 | C16 | N15 | 60.9° | 58.2° |
| C32 | C30 | C35 | H15 | 179.4° | 179.7° |
| F39 | C32 | C30 | C16 | 1.1° | 0.0° |
| C30 | C16 | C12 | N15 | 179.9° | 179.8° |
| C30 | C16 | C12 | S13 | 179.9° | 179.7° |
| C30 | C16 | N15 | C14 | 179.9° | 179.7° |
| C16 | C30 | C35 | H15 | 0.8° | 0.0° |
| C16 | C12 | S13 | C14 | 0.1° | 0.3° |
| C12 | C16 | N15 | C14 | 0.0° | 0.5° |
| S13 | C12 | C16 | N15 | 0.0° | 0.5° |
| C12 | S13 | C14 | N15 | 0.1° | 0.0° |
| C12 | S13 | C14 | C17 | 179.9° | 180.0° |
| C16 | N15 | C14 | S13 | 0.1° | 0.2° |
| C16 | N15 | C14 | C17 | 179.9° | 179.7° |
| S13 | C14 | N15 | C17 | 179.9° | 179.9° |
| S13 | C14 | C17 | C26 | 115.1° | 120.0° |
| S13 | C14 | C17 | C18 | 6.8° | 0.0° |
| S13 | C14 | C17 | C22 | 125.9° | 120.0° |
| N15 | C14 | C17 | C26 | 64.7° | 60.1° |
| N15 | C14 | C17 | C18 | 173.3° | 180.0° |
| N15 | C14 | C17 | C22 | 54.2° | 59.9° |
| C14 | C17 | C26 | C18 | 123.4° | 120.0° |
| C14 | C17 | C26 | C22 | 119.8° | 120.0° |
| C14 | C17 | C18 | C22 | 120.3° | 120.0° |
| C14 | C17 | C18 | H5 | 180.0° | 60.0° |
| C14 | C17 | C18 | H6 | 60.0° | 179.9° |
| C14 | C17 | C18 | H7 | 60.0° | 60.0° |
| C14 | C17 | C22 | H8 | 180.0° | 60.0° |
| C14 | C17 | C22 | H9 | 60.0° | 180.0° |
| C14 | C17 | C22 | H10 | 60.0° | 60.0° |
| C14 | C17 | C26 | H11 | 180.0° | 60.0° |
| C14 | C17 | C26 | H12 | 60.0° | 180.0° |
| C14 | C17 | C26 | H13 | 60.0° | 60.0° |
| C26 | C17 | C18 | C22 | 117.2° | 120.0° |
| C26 | C17 | C18 | H5 | 57.5° | 180.0° |
| C26 | C17 | C18 | H6 | 177.5° | 60.0° |
| C26 | C17 | C18 | H7 | 62.5° | 60.0° |
| C26 | C17 | C22 | H8 | 59.8° | 60.0° |
| C26 | C17 | C22 | H9 | 60.2° | 60.0° |
| C26 | C17 | C22 | H10 | 179.8° | 180.0° |
| C17 | C26 | H11 | H12 | 120.0° | 120.1° |
| C17 | C26 | H11 | H13 | 120.0° | 120.0° |
| C17 | C26 | H12 | H13 | 120.0° | 119.9° |
| C17 | C18 | H5 | H6 | 120.0° | 120.0° |
| C17 | C18 | H5 | H7 | 120.0° | 119.9° |
| C17 | C18 | H6 | H7 | 120.0° | 119.9° |
| C18 | C17 | C22 | H8 | 58.2° | 180.0° |
| C18 | C17 | C22 | H9 | 178.3° | 60.0° |
| C18 | C17 | C22 | H10 | 61.8° | 60.0° |
| C18 | C17 | C26 | H11 | 56.6° | 60.0° |
| C18 | C17 | C26 | H12 | 63.4° | 60.0° |
| C18 | C17 | C26 | H13 | 176.6° | 180.0° |
| C22 | C17 | C18 | H5 | 59.7° | 60.1° |
| C22 | C17 | C18 | H6 | 60.3° | 60.0° |
| C22 | C17 | C18 | H7 | 179.7° | 180.0° |
| C17 | C22 | H8 | H9 | 120.0° | 120.0° |
| C17 | C22 | H8 | H10 | 120.0° | 120.0° |
| C17 | C22 | H9 | H10 | 120.0° | 119.9° |
| C22 | C17 | C26 | H11 | 60.2° | 180.0° |
| C22 | C17 | C26 | H12 | 179.8° | 60.0° |
| C22 | C17 | C26 | H13 | 59.8° | 60.0° |
| H1 | C4 | C7 | H2 | 0.4° | 0.1° |
| H5 | C18 | H6 | H7 | 120.0° | 120.1° |
| H8 | C22 | H9 | H10 | 120.0° | 120.1° |
| H11 | C26 | H12 | H13 | 119.9° | 120.0° |
| H14 | C33 | C37 | H16 | 0.1° | 0.3° |
| H15 | C35 | C37 | H16 | 0.3° | 0.3° |
| H18 | C44 | C47 | H19 | 0.3° | 0.0° |
| H19 | C47 | C50 | H20 | 0.1° | 0.1° |
