P5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C19 | sing | 1.74Å | 1.79Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| C14 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | N22 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| N22 | O23 | sing | 1.21Å | 1.32Å | Aromatic |
| C12 | O23 | sing | 1.35Å | 1.31Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.52Å | |
| C24 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| O26 | C25 | sing | 1.36Å | 1.40Å | |
| C25 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N09 | doub | 1.31Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.32Å | Aromatic |
| C08 | C02 | sing | 1.48Å | 1.52Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| O07 | C05 | doub | 1.21Å | 1.26Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C05 | O06 | sing | 1.34Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| O06 | H11 | sing | 0.97Å | 0.95Å | |
| O26 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C19 | C18 | 119.0° | 120.0° |
| CL20 | C19 | C21 | 120.9° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.2° |
| C18 | C17 | C16 | 119.5° | 120.1° |
| C18 | C17 | H3 | 120.2° | 119.9° |
| C17 | C18 | H9 | 119.8° | 119.9° |
| C18 | C19 | C21 | 120.0° | 120.1° |
| C19 | C18 | H9 | 119.8° | 119.8° |
| C17 | C16 | C15 | 120.7° | 119.9° |
| C16 | C17 | H3 | 120.3° | 119.9° |
| C17 | C16 | H8 | 119.6° | 120.1° |
| C19 | C21 | C15 | 119.6° | 119.9° |
| C19 | C21 | H4 | 120.2° | 120.1° |
| C16 | C15 | C21 | 119.7° | 119.7° |
| C16 | C15 | C14 | 117.7° | 120.1° |
| C15 | C16 | H8 | 119.7° | 120.0° |
| C21 | C15 | C14 | 122.6° | 120.2° |
| C15 | C21 | H4 | 120.2° | 120.0° |
| C15 | C14 | C13 | 124.7° | 126.9° |
| C15 | C14 | N22 | 129.4° | 126.8° |
| C13 | C14 | N22 | 105.9° | 106.3° |
| C14 | C13 | C12 | 105.3° | 103.8° |
| C14 | C13 | H2 | 127.4° | 128.1° |
| C14 | N22 | O23 | 110.1° | 111.8° |
| C13 | C12 | O23 | 107.6° | 106.4° |
| C13 | C12 | C11 | 124.2° | 126.8° |
| C12 | C13 | H2 | 127.4° | 128.1° |
| N22 | O23 | C12 | 111.1° | 111.8° |
| O23 | C12 | C11 | 128.2° | 126.8° |
| C12 | C11 | C24 | 118.9° | 120.4° |
| C12 | C11 | C10 | 120.3° | 120.5° |
| C11 | C24 | C25 | 117.5° | 118.3° |
| C24 | C11 | C10 | 120.9° | 119.1° |
| C11 | C24 | H5 | 121.3° | 120.8° |
| C24 | C25 | O26 | 119.9° | 120.4° |
| C24 | C25 | C08 | 119.1° | 119.1° |
| C25 | C24 | H5 | 121.3° | 120.9° |
| C11 | C10 | N09 | 119.7° | 120.9° |
| C11 | C10 | H1 | 120.1° | 119.5° |
| O26 | C25 | C08 | 121.0° | 120.5° |
| C25 | O26 | H12 | 109.5° | 114.0° |
| C25 | C08 | N09 | 121.1° | 120.7° |
| C25 | C08 | C02 | 121.1° | 119.6° |
| C10 | N09 | C08 | 121.8° | 121.8° |
| N09 | C10 | H1 | 120.2° | 119.6° |
| N09 | C08 | C02 | 117.8° | 119.6° |
| C08 | C02 | N03 | 121.7° | 120.0° |
| C08 | C02 | O01 | 118.4° | 119.9° |
| N03 | C02 | O01 | 119.9° | 120.1° |
| C02 | N03 | C04 | 116.7° | 120.0° |
| C02 | N03 | H10 | 121.7° | 120.1° |
| N03 | C04 | C05 | 112.9° | 109.5° |
| N03 | C04 | H6 | 108.6° | 109.5° |
| N03 | C04 | H7 | 108.6° | 109.5° |
| C04 | N03 | H10 | 121.6° | 120.0° |
| O07 | C05 | C04 | 119.7° | 120.0° |
| O07 | C05 | O06 | 122.3° | 120.0° |
| C04 | C05 | O06 | 118.1° | 120.0° |
| C05 | C04 | H6 | 108.6° | 109.5° |
| C05 | C04 | H7 | 108.6° | 109.5° |
| C05 | O06 | H11 | 109.5° | 117.0° |
| H6 | C04 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C19 | C18 | C17 | 179.9° | 180.0° |
| CL20 | C19 | C18 | C21 | 180.0° | 179.7° |
| CL20 | C19 | C21 | C15 | 180.0° | 179.8° |
| CL20 | C19 | C21 | H4 | 0.0° | 0.4° |
| CL20 | C19 | C18 | H9 | 0.1° | 0.2° |
| C17 | C18 | C19 | H9 | 180.0° | 179.8° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 0.1° | 0.3° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H8 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C18 | C19 | C21 | C15 | 0.0° | 0.0° |
| C19 | C18 | C17 | H3 | 179.9° | 179.8° |
| C18 | C19 | C21 | H4 | 179.9° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C21 | 0.0° | 0.2° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C17 | C18 | H9 | 179.9° | 179.9° |
| C19 | C21 | C15 | C16 | 0.0° | 0.2° |
| C19 | C21 | C15 | H4 | 180.0° | 179.9° |
| C19 | C21 | C15 | C14 | 180.0° | 180.0° |
| C21 | C19 | C18 | H9 | 179.9° | 179.9° |
| C16 | C15 | C21 | C14 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 7.3° | 0.2° |
| C16 | C15 | C14 | N22 | 172.5° | 179.7° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C15 | C21 | H4 | 180.0° | 179.7° |
| C21 | C15 | C14 | C13 | 172.7° | 180.0° |
| C21 | C15 | C14 | N22 | 7.5° | 0.1° |
| C21 | C15 | C16 | H8 | 180.0° | 179.8° |
| C15 | C14 | C13 | N22 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C15 | C14 | N22 | O23 | 179.9° | 179.7° |
| C15 | C14 | C13 | H2 | 0.1° | 0.3° |
| C14 | C15 | C21 | H4 | 0.1° | 0.1° |
| C14 | C15 | C16 | H8 | 0.1° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C13 | C14 | N22 | O23 | 0.1° | 0.2° |
| C14 | C13 | C12 | O23 | 0.4° | 0.3° |
| C14 | C13 | C12 | C11 | 179.7° | 179.7° |
| N22 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | N22 | O23 | C12 | 0.1° | 0.4° |
| N22 | C14 | C13 | H2 | 179.7° | 179.7° |
| C13 | C12 | O23 | N22 | 0.3° | 0.4° |
| C13 | C12 | O23 | C11 | 179.4° | 179.9° |
| C13 | C12 | C11 | C24 | 22.7° | 180.0° |
| C13 | C12 | C11 | C10 | 156.0° | 0.0° |
| N22 | O23 | C12 | C11 | 179.7° | 179.5° |
| O23 | C12 | C11 | C24 | 158.0° | 0.1° |
| O23 | C12 | C11 | C10 | 23.3° | 179.9° |
| O23 | C12 | C13 | H2 | 179.7° | 180.0° |
| C12 | C11 | C24 | C10 | 178.7° | 180.0° |
| C12 | C11 | C24 | C25 | 179.4° | 180.0° |
| C12 | C11 | C10 | N09 | 179.5° | 180.0° |
| C12 | C11 | C10 | H1 | 0.5° | 0.3° |
| C11 | C12 | C13 | H2 | 0.3° | 0.0° |
| C12 | C11 | C24 | H5 | 0.6° | 0.0° |
| C11 | C24 | C25 | H5 | 180.0° | 180.0° |
| C11 | C24 | C25 | O26 | 179.7° | 180.0° |
| C11 | C24 | C25 | C08 | 0.2° | 0.2° |
| C24 | C11 | C10 | N09 | 0.8° | 0.0° |
| C24 | C11 | C10 | H1 | 179.2° | 179.7° |
| C25 | C24 | C11 | C10 | 0.7° | 0.0° |
| C24 | C25 | O26 | C08 | 179.9° | 179.8° |
| C24 | C25 | C08 | N09 | 0.2° | 0.4° |
| C24 | C25 | C08 | C02 | 179.9° | 180.0° |
| C24 | C25 | O26 | H12 | 180.0° | 90.0° |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C11 | C10 | N09 | C08 | 0.4° | 0.2° |
| C10 | C11 | C24 | H5 | 179.3° | 180.0° |
| O26 | C25 | C08 | N09 | 179.9° | 179.8° |
| O26 | C25 | C08 | C02 | 0.0° | 0.2° |
| O26 | C25 | C24 | H5 | 0.3° | 0.0° |
| C25 | C08 | N09 | C10 | 0.1° | 0.4° |
| C25 | C08 | N09 | C02 | 179.8° | 179.6° |
| C25 | C08 | C02 | N03 | 29.3° | 179.6° |
| C25 | C08 | C02 | O01 | 150.8° | 0.4° |
| C08 | C25 | C24 | H5 | 179.8° | 179.8° |
| C08 | C25 | O26 | H12 | 0.1° | 90.2° |
| C10 | N09 | C08 | C02 | 179.9° | 180.0° |
| N09 | C08 | C02 | N03 | 150.9° | 0.1° |
| N09 | C08 | C02 | O01 | 29.0° | 180.0° |
| C08 | N09 | C10 | H1 | 179.6° | 179.9° |
| C08 | C02 | N03 | O01 | 179.9° | 180.0° |
| C08 | C02 | N03 | C04 | 180.0° | 180.0° |
| C08 | C02 | N03 | H10 | 0.0° | 0.0° |
| C02 | N03 | C04 | H10 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 174.2° | 180.0° |
| C02 | N03 | C04 | H6 | 53.7° | 60.0° |
| C02 | N03 | C04 | H7 | 65.3° | 60.0° |
| O01 | C02 | N03 | C04 | 0.1° | 0.0° |
| O01 | C02 | N03 | H10 | 179.9° | 180.0° |
| N03 | C04 | C05 | O07 | 46.3° | 0.0° |
| N03 | C04 | C05 | H6 | 120.5° | 120.0° |
| N03 | C04 | C05 | H7 | 120.5° | 120.0° |
| N03 | C04 | C05 | O06 | 134.4° | 180.0° |
| N03 | C04 | H6 | H7 | 118.5° | 120.0° |
| O07 | C05 | C04 | O06 | 179.3° | 180.0° |
| O07 | C05 | C04 | H6 | 74.3° | 120.0° |
| O07 | C05 | C04 | H7 | 166.8° | 120.0° |
| O07 | C05 | O06 | H11 | 0.0° | 0.0° |
| C05 | C04 | H6 | H7 | 118.4° | 120.0° |
| C05 | C04 | N03 | H10 | 5.8° | 0.0° |
| C04 | C05 | O06 | H11 | 179.3° | 180.0° |
| O06 | C05 | C04 | H6 | 105.1° | 60.0° |
| O06 | C05 | C04 | H7 | 13.9° | 60.0° |
| H3 | C17 | C16 | H8 | 0.1° | 0.0° |
| H3 | C17 | C18 | H9 | 0.1° | 0.0° |
| H6 | C04 | N03 | H10 | 126.3° | 119.9° |
| H7 | C04 | N03 | H10 | 114.7° | 120.0° |
