P6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| O19 | S16 | doub | 1.42Å | 1.46Å | |
| CL | C24 | sing | 1.74Å | 1.78Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | S16 | sing | 1.66Å | 1.70Å | |
| C28 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| S16 | O17 | doub | 1.42Å | 1.46Å | |
| S16 | C15 | sing | 1.76Å | 1.81Å | |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | O21 | sing | 1.36Å | 1.41Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| O21 | C14 | sing | 1.36Å | 1.41Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.45Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| N10 | C02 | sing | 1.35Å | 1.45Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C24 | 119.3° | 120.1° |
| C26 | C27 | C28 | 120.5° | 120.1° |
| C27 | C26 | H4 | 120.4° | 119.9° |
| C26 | C27 | H5 | 119.7° | 120.0° |
| C26 | C24 | CL | 121.1° | 120.0° |
| C26 | C24 | C23 | 120.1° | 120.0° |
| C24 | C26 | H4 | 120.3° | 120.0° |
| C27 | C28 | C22 | 120.2° | 119.9° |
| C28 | C27 | H5 | 119.8° | 119.9° |
| C27 | C28 | H6 | 119.9° | 120.0° |
| O19 | S16 | N18 | 110.2° | 106.4° |
| O19 | S16 | O17 | 101.4° | 123.2° |
| O19 | S16 | C15 | 112.2° | 106.4° |
| CL | C24 | C23 | 118.8° | 120.0° |
| C24 | C23 | C22 | 121.2° | 120.0° |
| C24 | C23 | H14 | 119.4° | 120.0° |
| N18 | S16 | O17 | 111.1° | 106.3° |
| N18 | S16 | C15 | 110.5° | 107.2° |
| S16 | N18 | H16 | 109.5° | 120.0° |
| S16 | N18 | H17 | 109.5° | 120.0° |
| C28 | C22 | C23 | 118.7° | 119.9° |
| C28 | C22 | O21 | 120.7° | 120.1° |
| C22 | C28 | H6 | 119.9° | 120.0° |
| O17 | S16 | C15 | 111.1° | 106.4° |
| S16 | C15 | C20 | 119.3° | 120.0° |
| S16 | C15 | C14 | 120.7° | 120.0° |
| C23 | C22 | O21 | 120.6° | 120.1° |
| C22 | C23 | H14 | 119.4° | 120.0° |
| C22 | O21 | C14 | 110.5° | 118.0° |
| C20 | C15 | C14 | 120.0° | 120.0° |
| C15 | C20 | C11 | 120.2° | 120.0° |
| C15 | C20 | H3 | 119.9° | 120.0° |
| C15 | C14 | O21 | 120.4° | 120.0° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C20 | C11 | N10 | 120.3° | 120.0° |
| C20 | C11 | C12 | 119.8° | 120.0° |
| C11 | C20 | H3 | 119.9° | 120.0° |
| O21 | C14 | C13 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H2 | 119.8° | 120.0° |
| N10 | C11 | C12 | 119.9° | 120.0° |
| C11 | N10 | C02 | 121.5° | 120.0° |
| C11 | N10 | H15 | 119.2° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H1 | 119.9° | 120.0° |
| N10 | C02 | C03 | 119.8° | 120.0° |
| N10 | C02 | O01 | 121.3° | 120.0° |
| C02 | N10 | H15 | 119.2° | 119.9° |
| C13 | C12 | H1 | 119.9° | 120.0° |
| C12 | C13 | H2 | 119.8° | 120.0° |
| C03 | C02 | O01 | 118.9° | 120.0° |
| C02 | C03 | C04 | 110.2° | 109.5° |
| C02 | C03 | H7 | 109.3° | 109.4° |
| C02 | C03 | H8 | 109.3° | 109.5° |
| C03 | C04 | C05 | 119.7° | 120.0° |
| C03 | C04 | C09 | 120.1° | 120.0° |
| C04 | C03 | H7 | 109.3° | 109.5° |
| C04 | C03 | H8 | 109.3° | 109.5° |
| C05 | C04 | C09 | 120.2° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C04 | C05 | H9 | 120.0° | 120.1° |
| C04 | C09 | C08 | 119.8° | 120.0° |
| C04 | C09 | H13 | 120.1° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C06 | C05 | H9 | 120.0° | 120.0° |
| C05 | C06 | H10 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H12 | 119.9° | 120.0° |
| C08 | C09 | H13 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.0° | 120.0° |
| C07 | C06 | H10 | 120.0° | 120.0° |
| C06 | C07 | H11 | 120.0° | 120.0° |
| C08 | C07 | H11 | 120.0° | 120.0° |
| C07 | C08 | H12 | 119.9° | 120.0° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H16 | N18 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C24 | H4 | 180.0° | 179.9° |
| C26 | C27 | C28 | H5 | 180.0° | 180.0° |
| C27 | C26 | C24 | CL | 179.9° | 179.7° |
| C27 | C26 | C24 | C23 | 0.1° | 0.1° |
| C26 | C27 | C28 | C22 | 0.3° | 0.0° |
| C26 | C27 | C28 | H6 | 179.7° | 179.9° |
| C24 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C24 | CL | C23 | 180.0° | 179.8° |
| C26 | C24 | C23 | C22 | 0.2° | 0.1° |
| C24 | C26 | C27 | H5 | 180.0° | 180.0° |
| C26 | C24 | C23 | H14 | 179.9° | 180.0° |
| C27 | C28 | C22 | H6 | 180.0° | 179.9° |
| C27 | C28 | C22 | C23 | 0.6° | 0.0° |
| C27 | C28 | C22 | O21 | 179.7° | 179.9° |
| C28 | C27 | C26 | H4 | 180.0° | 180.0° |
| O19 | S16 | N18 | O17 | 111.6° | 133.0° |
| O19 | S16 | N18 | C15 | 124.6° | 113.6° |
| O19 | S16 | O17 | C15 | 119.4° | 123.0° |
| O19 | S16 | C15 | C20 | 116.6° | 1.5° |
| O19 | S16 | C15 | C14 | 63.2° | 179.1° |
| O19 | S16 | N18 | H16 | 180.0° | 113.5° |
| O19 | S16 | N18 | H17 | 60.0° | 66.4° |
| CL | C24 | C23 | C22 | 179.9° | 179.7° |
| CL | C24 | C26 | H4 | 0.1° | 0.2° |
| CL | C24 | C23 | H14 | 0.1° | 0.2° |
| C24 | C23 | C22 | C28 | 0.5° | 0.0° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | O21 | 179.8° | 180.0° |
| C23 | C24 | C26 | H4 | 179.9° | 180.0° |
| N18 | S16 | O17 | C15 | 123.5° | 114.0° |
| N18 | S16 | C15 | C20 | 6.9° | 115.0° |
| N18 | S16 | C15 | C14 | 173.4° | 65.6° |
| S16 | N18 | H16 | H17 | 120.0° | 179.9° |
| C28 | C22 | C23 | O21 | 179.7° | 180.0° |
| C28 | C22 | O21 | C14 | 136.6° | 65.8° |
| C22 | C28 | C27 | H5 | 179.7° | 180.0° |
| C28 | C22 | C23 | H14 | 179.5° | 180.0° |
| O17 | S16 | C15 | C20 | 130.7° | 131.5° |
| O17 | S16 | C15 | C14 | 49.5° | 47.9° |
| O17 | S16 | N18 | H16 | 68.5° | 113.5° |
| O17 | S16 | N18 | H17 | 51.6° | 66.5° |
| S16 | C15 | C20 | C14 | 179.8° | 179.4° |
| S16 | C15 | C20 | C11 | 179.7° | 180.0° |
| S16 | C15 | C14 | O21 | 0.2° | 0.3° |
| S16 | C15 | C14 | C13 | 179.3° | 179.7° |
| S16 | C15 | C20 | H3 | 0.3° | 0.6° |
| C15 | S16 | N18 | H16 | 55.4° | 0.0° |
| C15 | S16 | N18 | H17 | 175.4° | 180.0° |
| C23 | C22 | O21 | C14 | 43.7° | 114.3° |
| C23 | C22 | C28 | H6 | 179.4° | 180.0° |
| C22 | O21 | C14 | C15 | 90.0° | 174.7° |
| C22 | O21 | C14 | C13 | 90.9° | 5.4° |
| O21 | C22 | C28 | H6 | 0.3° | 0.0° |
| O21 | C22 | C23 | H14 | 0.2° | 0.1° |
| C15 | C20 | C11 | H3 | 180.0° | 179.4° |
| C20 | C15 | C14 | O21 | 180.0° | 179.7° |
| C20 | C15 | C14 | C13 | 0.9° | 0.3° |
| C15 | C20 | C11 | N10 | 179.7° | 179.7° |
| C15 | C20 | C11 | C12 | 0.6° | 0.5° |
| C14 | C15 | C20 | C11 | 0.5° | 0.6° |
| C15 | C14 | O21 | C13 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.0° |
| C15 | C14 | C13 | H2 | 178.5° | 180.0° |
| C14 | C15 | C20 | H3 | 179.5° | 180.0° |
| C20 | C11 | N10 | C12 | 179.1° | 179.8° |
| C20 | C11 | N10 | C02 | 132.9° | 154.1° |
| C20 | C11 | C12 | C13 | 1.2° | 0.2° |
| C20 | C11 | C12 | H1 | 178.9° | 179.8° |
| C20 | C11 | N10 | H15 | 47.1° | 25.9° |
| O21 | C14 | C13 | C12 | 179.4° | 180.0° |
| O21 | C14 | C13 | H2 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 178.4° | 180.0° |
| C11 | N10 | C02 | H15 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | N10 | C02 | C03 | 179.5° | 174.0° |
| C11 | N10 | C02 | O01 | 0.1° | 5.9° |
| N10 | C11 | C12 | H1 | 0.2° | 0.0° |
| N10 | C11 | C20 | H3 | 0.3° | 0.3° |
| C12 | C11 | N10 | C02 | 48.0° | 26.1° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H2 | 178.4° | 180.0° |
| C12 | C11 | C20 | H3 | 179.4° | 180.0° |
| C12 | C11 | N10 | H15 | 131.9° | 153.9° |
| N10 | C02 | C03 | O01 | 179.6° | 180.0° |
| N10 | C02 | C03 | C04 | 161.0° | 180.0° |
| N10 | C02 | C03 | H7 | 79.0° | 60.0° |
| N10 | C02 | C03 | H8 | 40.9° | 60.0° |
| C02 | C03 | C04 | H7 | 120.1° | 120.0° |
| C02 | C03 | C04 | H8 | 120.1° | 120.0° |
| C02 | C03 | C04 | C05 | 87.0° | 90.0° |
| C02 | C03 | C04 | C09 | 92.6° | 90.2° |
| C02 | C03 | H7 | H8 | 119.7° | 119.9° |
| C03 | C02 | N10 | H15 | 0.5° | 6.0° |
| O01 | C02 | C03 | C04 | 18.7° | 0.0° |
| O01 | C02 | C03 | H7 | 101.4° | 120.0° |
| O01 | C02 | C03 | H8 | 138.8° | 120.0° |
| O01 | C02 | N10 | H15 | 179.9° | 174.0° |
| C03 | C04 | C05 | C09 | 179.5° | 179.8° |
| C03 | C04 | C05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C09 | C08 | 179.8° | 179.8° |
| C04 | C03 | H7 | H8 | 119.7° | 120.0° |
| C03 | C04 | C05 | H9 | 0.1° | 0.1° |
| C03 | C04 | C09 | H13 | 0.2° | 0.0° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C05 | C04 | C09 | C08 | 0.2° | 0.5° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C04 | C03 | H7 | 153.0° | 30.0° |
| C05 | C04 | C03 | H8 | 33.1° | 150.0° |
| C04 | C05 | C06 | H10 | 179.8° | 180.0° |
| C05 | C04 | C09 | H13 | 179.8° | 179.7° |
| C09 | C04 | C05 | C06 | 0.3° | 0.3° |
| C04 | C09 | C08 | H13 | 180.0° | 179.8° |
| C04 | C09 | C08 | C07 | 0.0° | 0.4° |
| C09 | C04 | C03 | H7 | 27.5° | 149.8° |
| C09 | C04 | C03 | H8 | 147.3° | 29.7° |
| C09 | C04 | C05 | H9 | 179.7° | 179.8° |
| C04 | C09 | C08 | H12 | 180.0° | 179.7° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H11 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.2° |
| C09 | C08 | C07 | H12 | 180.0° | 179.8° |
| C09 | C08 | C07 | H11 | 179.9° | 179.8° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C07 | C06 | C05 | H9 | 179.8° | 180.0° |
| C06 | C07 | C08 | H12 | 179.8° | 180.0° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C07 | C08 | C09 | H13 | 180.0° | 179.7° |
| H1 | C12 | C13 | H2 | 1.6° | 0.0° |
| H4 | C26 | C27 | H5 | 0.0° | 0.0° |
| H5 | C27 | C28 | H6 | 0.3° | 0.0° |
| H9 | C05 | C06 | H10 | 0.2° | 0.0° |
| H10 | C06 | C07 | H11 | 0.0° | 0.0° |
| H11 | C07 | C08 | H12 | 0.1° | 0.0° |
| H12 | C08 | C09 | H13 | 0.0° | 0.1° |
