P5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C18 | sing | 1.74Å | 1.83Å | |
| C18 | C12 | doub | 1.33Å | 1.38Å | Aromatic |
| C18 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | S01 | sing | 1.76Å | 1.71Å | Aromatic |
| C09 | C19 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| C07 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N01 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N01 | C10 | sing | 1.31Å | 1.33Å | Aromatic |
| C19 | S01 | sing | 1.76Å | 1.74Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.49Å | |
| N1 | C17 | sing | 1.40Å | 1.40Å | |
| N1 | C2 | sing | 1.46Å | 1.44Å | |
| C17 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C15 | sing | 1.51Å | 1.54Å | |
| C22 | C20 | sing | 1.51Å | 1.54Å | |
| C16 | N02 | sing | 1.40Å | 1.40Å | |
| C16 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C20 | O01 | doub | 1.21Å | 1.21Å | |
| C20 | N02 | sing | 1.35Å | 1.35Å | |
| N02 | C23 | sing | 1.46Å | 1.47Å | |
| C10 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| C08 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C02 | doub | 1.36Å | 1.41Å | Aromatic |
| C03 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C04 | H19 | sing | 1.08Å | 1.08Å | |
| C02 | H20 | sing | 1.08Å | 1.08Å | |
| C03 | H21 | sing | 1.08Å | 1.08Å | |
| C01 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C18 | C12 | 120.7° | 122.5° |
| CL01 | C18 | C09 | 119.9° | 122.6° |
| C12 | C18 | C09 | 119.4° | 114.9° |
| C18 | C12 | S01 | 104.4° | 109.6° |
| C18 | C12 | H8 | 127.8° | 125.2° |
| C18 | C09 | C19 | 111.6° | 114.9° |
| C18 | C09 | H9 | 124.2° | 122.6° |
| C12 | S01 | C19 | 96.6° | 91.0° |
| S01 | C12 | H8 | 127.8° | 125.2° |
| C09 | C19 | S01 | 107.9° | 109.6° |
| C09 | C19 | C23 | 133.8° | 125.2° |
| C19 | C09 | H9 | 124.2° | 122.5° |
| C4 | N1 | C17 | 118.3° | 120.0° |
| C4 | N1 | C2 | 120.5° | 120.0° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.5° | 109.5° |
| N1 | C4 | H6 | 109.5° | 109.5° |
| C05 | C07 | C17 | 118.6° | 120.0° |
| C07 | C05 | C16 | 119.4° | 120.0° |
| C05 | C07 | H14 | 120.7° | 120.1° |
| C07 | C05 | H15 | 120.3° | 120.0° |
| C07 | C17 | N1 | 119.0° | 120.0° |
| C07 | C17 | C08 | 121.9° | 120.0° |
| C17 | C07 | H14 | 120.7° | 119.9° |
| C05 | C16 | N02 | 121.3° | 120.0° |
| C05 | C16 | C06 | 121.4° | 120.0° |
| C16 | C05 | H15 | 120.3° | 119.9° |
| N01 | C11 | C15 | 121.8° | 121.9° |
| C11 | N01 | C10 | 119.7° | 122.8° |
| N01 | C11 | H18 | 119.1° | 119.1° |
| C11 | C15 | C22 | 118.6° | 120.6° |
| C11 | C15 | C14 | 119.8° | 118.7° |
| C15 | C11 | H18 | 119.1° | 119.1° |
| N01 | C10 | C13 | 122.0° | 119.9° |
| N01 | C10 | H7 | 119.0° | 120.1° |
| S01 | C19 | C23 | 118.2° | 125.2° |
| C19 | C23 | N02 | 106.3° | 109.5° |
| C19 | C23 | H10 | 110.2° | 109.4° |
| C19 | C23 | H11 | 110.3° | 109.5° |
| C17 | N1 | C2 | 121.1° | 120.0° |
| N1 | C17 | C08 | 119.2° | 120.0° |
| N1 | C2 | H1 | 109.5° | 109.5° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H3 | 109.5° | 109.5° |
| C17 | C08 | C06 | 120.1° | 120.0° |
| C17 | C08 | H13 | 120.0° | 120.0° |
| C15 | C22 | C20 | 110.7° | 109.5° |
| C22 | C15 | C14 | 121.6° | 120.7° |
| C15 | C22 | H16 | 109.2° | 109.4° |
| C15 | C22 | H17 | 109.2° | 109.4° |
| C22 | C20 | O01 | 120.7° | 120.0° |
| C22 | C20 | N02 | 120.9° | 120.0° |
| C20 | C22 | H16 | 109.1° | 109.5° |
| C20 | C22 | H17 | 109.2° | 109.5° |
| N02 | C16 | C06 | 117.1° | 120.0° |
| C16 | N02 | C20 | 122.1° | 120.0° |
| C16 | N02 | C23 | 115.5° | 120.0° |
| C16 | C06 | C08 | 118.5° | 120.0° |
| C16 | C06 | H12 | 120.8° | 120.0° |
| C15 | C14 | C13 | 117.8° | 118.2° |
| C15 | C14 | C04 | 122.1° | 122.3° |
| O01 | C20 | N02 | 118.4° | 120.0° |
| C20 | N02 | C23 | 122.3° | 120.0° |
| N02 | C23 | H10 | 110.3° | 109.5° |
| N02 | C23 | H11 | 110.2° | 109.5° |
| C10 | C13 | C14 | 118.8° | 118.6° |
| C10 | C13 | C03 | 121.0° | 122.1° |
| C13 | C10 | H7 | 119.0° | 120.1° |
| C08 | C06 | H12 | 120.8° | 120.0° |
| C06 | C08 | H13 | 120.0° | 120.0° |
| C13 | C14 | C04 | 120.1° | 119.5° |
| C14 | C13 | C03 | 120.1° | 119.3° |
| C14 | C04 | C02 | 119.4° | 119.5° |
| C14 | C04 | H19 | 120.3° | 120.2° |
| C13 | C03 | C01 | 120.4° | 119.5° |
| C13 | C03 | H21 | 119.8° | 120.3° |
| C04 | C02 | C01 | 119.8° | 121.0° |
| C02 | C04 | H19 | 120.3° | 120.2° |
| C04 | C02 | H20 | 120.1° | 119.5° |
| C03 | C01 | C02 | 120.2° | 121.1° |
| C01 | C03 | H21 | 119.8° | 120.2° |
| C03 | C01 | H22 | 119.9° | 119.4° |
| C01 | C02 | H20 | 120.1° | 119.5° |
| C02 | C01 | H22 | 119.9° | 119.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H10 | C23 | H11 | 109.4° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C18 | C12 | C09 | 177.9° | 179.8° |
| CL01 | C18 | C12 | S01 | 179.5° | 180.0° |
| CL01 | C18 | C09 | C19 | 178.6° | 179.8° |
| CL01 | C18 | C12 | H8 | 0.4° | 0.0° |
| CL01 | C18 | C09 | H9 | 1.4° | 0.0° |
| C18 | C12 | S01 | H8 | 180.0° | 180.0° |
| C12 | C18 | C09 | C19 | 0.7° | 0.5° |
| C18 | C12 | S01 | C19 | 1.7° | 0.0° |
| C12 | C18 | C09 | H9 | 179.3° | 179.8° |
| C09 | C18 | C12 | S01 | 1.7° | 0.2° |
| C18 | C09 | C19 | H9 | 180.0° | 179.8° |
| C18 | C09 | C19 | S01 | 0.6° | 0.5° |
| C18 | C09 | C19 | C23 | 176.1° | 179.8° |
| C09 | C18 | C12 | H8 | 178.3° | 179.7° |
| C12 | S01 | C19 | C09 | 1.4° | 0.3° |
| C12 | S01 | C19 | C23 | 177.7° | 180.0° |
| C09 | C19 | S01 | C23 | 176.3° | 179.7° |
| C09 | C19 | C23 | N02 | 12.4° | 90.3° |
| C09 | C19 | C23 | H10 | 131.9° | 149.6° |
| C09 | C19 | C23 | H11 | 107.1° | 29.7° |
| C4 | N1 | C17 | C07 | 7.1° | 180.0° |
| C4 | N1 | C17 | C2 | 176.6° | 180.0° |
| C4 | N1 | C17 | C08 | 171.7° | 0.1° |
| C4 | N1 | C2 | H1 | 180.0° | 90.0° |
| C4 | N1 | C2 | H2 | 60.0° | 150.0° |
| C4 | N1 | C2 | H3 | 60.0° | 30.0° |
| N1 | C4 | H4 | H5 | 120.0° | 120.0° |
| N1 | C4 | H4 | H6 | 120.0° | 120.0° |
| N1 | C4 | H5 | H6 | 120.0° | 120.0° |
| C05 | C07 | C17 | H14 | 180.0° | 179.4° |
| C07 | C05 | C16 | H15 | 180.0° | 179.4° |
| C05 | C07 | C17 | N1 | 177.5° | 179.8° |
| C05 | C07 | C17 | C08 | 1.2° | 0.3° |
| C07 | C05 | C16 | N02 | 178.8° | 179.7° |
| C07 | C05 | C16 | C06 | 2.8° | 0.6° |
| C17 | C07 | C05 | C16 | 3.5° | 0.6° |
| C07 | C17 | N1 | C08 | 178.7° | 179.9° |
| C07 | C17 | N1 | C2 | 176.3° | 0.1° |
| C07 | C17 | C08 | C06 | 1.9° | 0.0° |
| C07 | C17 | C08 | H13 | 178.1° | 179.9° |
| C17 | C07 | C05 | H15 | 176.5° | 180.0° |
| C05 | C16 | N02 | C06 | 176.2° | 179.7° |
| C05 | C16 | N02 | C20 | 75.2° | 113.2° |
| C05 | C16 | N02 | C23 | 100.5° | 66.8° |
| C05 | C16 | C06 | C08 | 0.3° | 0.3° |
| C05 | C16 | C06 | H12 | 179.7° | 179.7° |
| C16 | C05 | C07 | H14 | 176.5° | 180.0° |
| N01 | C11 | C15 | H18 | 180.0° | 179.9° |
| N01 | C11 | C15 | C22 | 179.6° | 179.8° |
| N01 | C11 | C15 | C14 | 1.1° | 0.3° |
| C11 | N01 | C10 | C13 | 0.3° | 0.0° |
| C11 | N01 | C10 | H7 | 179.7° | 179.8° |
| C15 | C11 | N01 | C10 | 1.6° | 0.1° |
| C11 | C15 | C22 | C14 | 179.3° | 179.4° |
| C11 | C15 | C22 | C20 | 99.8° | 94.5° |
| C11 | C15 | C14 | C13 | 0.6° | 0.5° |
| C11 | C15 | C14 | C04 | 179.4° | 180.0° |
| C11 | C15 | C22 | H16 | 140.0° | 145.5° |
| C11 | C15 | C22 | H17 | 20.3° | 25.6° |
| N01 | C10 | C13 | H7 | 180.0° | 179.8° |
| N01 | C10 | C13 | C14 | 1.4° | 0.2° |
| N01 | C10 | C13 | C03 | 179.0° | 179.7° |
| C10 | N01 | C11 | H18 | 178.4° | 180.0° |
| S01 | C19 | C23 | N02 | 162.7° | 90.0° |
| C19 | S01 | C12 | H8 | 178.3° | 180.0° |
| S01 | C19 | C09 | H9 | 179.4° | 179.8° |
| S01 | C19 | C23 | H10 | 43.2° | 30.0° |
| S01 | C19 | C23 | H11 | 77.7° | 150.0° |
| C19 | C23 | N02 | C16 | 83.0° | 90.0° |
| C19 | C23 | N02 | C20 | 92.7° | 90.0° |
| C19 | C23 | N02 | H10 | 119.5° | 120.0° |
| C19 | C23 | N02 | H11 | 119.5° | 120.0° |
| C23 | C19 | C09 | H9 | 3.9° | 0.1° |
| C19 | C23 | H10 | H11 | 121.4° | 120.0° |
| N1 | C17 | C08 | C06 | 179.4° | 179.9° |
| C17 | N1 | C2 | H1 | 3.4° | 90.0° |
| C17 | N1 | C2 | H2 | 123.5° | 30.0° |
| C17 | N1 | C2 | H3 | 116.6° | 150.0° |
| C17 | N1 | C4 | H4 | 180.0° | 90.0° |
| C17 | N1 | C4 | H5 | 60.0° | 150.0° |
| C17 | N1 | C4 | H6 | 60.0° | 30.1° |
| N1 | C17 | C08 | H13 | 0.6° | 0.0° |
| N1 | C17 | C07 | H14 | 2.5° | 0.3° |
| C2 | N1 | C17 | C08 | 4.9° | 180.0° |
| N1 | C2 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | H1 | H3 | 120.0° | 120.0° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C4 | H4 | 3.4° | 90.0° |
| C2 | N1 | C4 | H5 | 123.4° | 30.0° |
| C2 | N1 | C4 | H6 | 116.6° | 150.0° |
| C17 | C08 | C06 | C16 | 2.6° | 0.0° |
| C17 | C08 | C06 | H13 | 180.0° | 180.0° |
| C17 | C08 | C06 | H12 | 177.4° | 180.0° |
| C08 | C17 | C07 | H14 | 178.8° | 179.8° |
| C15 | C22 | C20 | H16 | 120.2° | 119.9° |
| C15 | C22 | C20 | H17 | 120.2° | 120.0° |
| C15 | C22 | C20 | O01 | 20.3° | 0.0° |
| C15 | C22 | C20 | N02 | 162.7° | 180.0° |
| C22 | C15 | C14 | C13 | 178.7° | 180.0° |
| C22 | C15 | C14 | C04 | 0.1° | 0.6° |
| C15 | C22 | H16 | H17 | 119.5° | 119.9° |
| C22 | C15 | C11 | H18 | 0.4° | 0.3° |
| C22 | C20 | N02 | C16 | 6.8° | 175.2° |
| C20 | C22 | C15 | C14 | 79.5° | 85.0° |
| C22 | C20 | O01 | N02 | 177.1° | 180.0° |
| C22 | C20 | N02 | C23 | 177.7° | 4.8° |
| C20 | C22 | H16 | H17 | 119.4° | 120.1° |
| C16 | N02 | C20 | O01 | 170.2° | 4.8° |
| C16 | N02 | C20 | C23 | 175.5° | 180.0° |
| N02 | C16 | C06 | C08 | 175.9° | 180.0° |
| C16 | N02 | C23 | H10 | 36.5° | 30.0° |
| C16 | N02 | C23 | H11 | 157.4° | 150.0° |
| N02 | C16 | C06 | H12 | 4.1° | 0.0° |
| N02 | C16 | C05 | H15 | 1.2° | 0.3° |
| C06 | C16 | N02 | C20 | 108.6° | 67.1° |
| C06 | C16 | N02 | C23 | 75.7° | 112.9° |
| C16 | C06 | C08 | H12 | 180.0° | 180.0° |
| C16 | C06 | C08 | H13 | 177.3° | 180.0° |
| C06 | C16 | C05 | H15 | 177.2° | 180.0° |
| C15 | C14 | C13 | C10 | 1.8° | 0.4° |
| C15 | C14 | C13 | C04 | 178.9° | 179.5° |
| C15 | C14 | C13 | C03 | 178.6° | 179.4° |
| C15 | C14 | C04 | C02 | 178.2° | 179.5° |
| C14 | C15 | C22 | H16 | 40.6° | 35.0° |
| C14 | C15 | C22 | H17 | 160.3° | 155.0° |
| C14 | C15 | C11 | H18 | 178.9° | 179.7° |
| C15 | C14 | C04 | H19 | 1.8° | 0.1° |
| O01 | C20 | N02 | C23 | 5.3° | 175.2° |
| O01 | C20 | C22 | H16 | 140.5° | 119.9° |
| O01 | C20 | C22 | H17 | 99.8° | 120.0° |
| C20 | N02 | C23 | H10 | 147.8° | 150.0° |
| C20 | N02 | C23 | H11 | 26.8° | 30.0° |
| N02 | C20 | C22 | H16 | 42.5° | 60.0° |
| N02 | C20 | C22 | H17 | 77.2° | 60.0° |
| N02 | C23 | H10 | H11 | 121.4° | 120.0° |
| C10 | C13 | C14 | C03 | 179.6° | 179.9° |
| C10 | C13 | C14 | C04 | 179.3° | 180.0° |
| C10 | C13 | C03 | C01 | 179.6° | 179.9° |
| C10 | C13 | C03 | H21 | 0.4° | 0.1° |
| C13 | C14 | C04 | C02 | 0.7° | 0.0° |
| C14 | C13 | C03 | C01 | 0.0° | 0.0° |
| C14 | C13 | C10 | H7 | 178.6° | 180.0° |
| C13 | C14 | C04 | H19 | 179.4° | 179.6° |
| C14 | C13 | C03 | H21 | 180.0° | 179.9° |
| C04 | C14 | C13 | C03 | 0.3° | 0.1° |
| C14 | C04 | C02 | H19 | 180.0° | 179.5° |
| C14 | C04 | C02 | C01 | 0.8° | 0.0° |
| C14 | C04 | C02 | H20 | 179.2° | 180.0° |
| C13 | C03 | C01 | H21 | 180.0° | 180.0° |
| C13 | C03 | C01 | C02 | 0.2° | 0.0° |
| C03 | C13 | C10 | H7 | 1.0° | 0.1° |
| C13 | C03 | C01 | H22 | 179.9° | 180.0° |
| C04 | C02 | C01 | C03 | 0.5° | 0.0° |
| C04 | C02 | C01 | H20 | 180.0° | 180.0° |
| C04 | C02 | C01 | H22 | 179.5° | 180.0° |
| C03 | C01 | C02 | H22 | 180.0° | 180.0° |
| C03 | C01 | C02 | H20 | 179.5° | 180.0° |
| C01 | C02 | C04 | H19 | 179.2° | 179.5° |
| C02 | C01 | C03 | H21 | 179.8° | 180.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H12 | C06 | C08 | H13 | 2.6° | 0.1° |
| H14 | C07 | C05 | H15 | 3.5° | 0.5° |
| H19 | C04 | C02 | H20 | 0.7° | 0.5° |
| H20 | C02 | C01 | H22 | 0.5° | 0.0° |
| H21 | C03 | C01 | H22 | 0.1° | 0.0° |
