P6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| S01 | C19 | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | C18 | doub | 1.33Å | 1.39Å | Aromatic |
| C23 | C19 | sing | 1.51Å | 1.50Å | |
| C23 | N02 | sing | 1.47Å | 1.46Å | |
| C19 | C09 | doub | 1.33Å | 1.39Å | Aromatic |
| C18 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL01 | sing | 1.74Å | 1.84Å | |
| O01 | C20 | doub | 1.21Å | 1.24Å | |
| N02 | C20 | sing | 1.35Å | 1.35Å | |
| N02 | C16 | sing | 1.40Å | 1.40Å | |
| C05 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.52Å | |
| C16 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.53Å | 1.54Å | |
| C04 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C1 | sing | 1.51Å | 1.51Å | |
| C22 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.40Å | Aromatic |
| C03 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C15 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N01 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N01 | sing | 1.31Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | 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 | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | S01 | C19 | 95.7° | 91.0° |
| S01 | C12 | C18 | 104.6° | 109.6° |
| S01 | C12 | H7 | 127.7° | 125.2° |
| S01 | C19 | C23 | 114.1° | 125.2° |
| S01 | C19 | C09 | 110.1° | 109.6° |
| C12 | C18 | C09 | 119.9° | 114.9° |
| C12 | C18 | CL01 | 118.7° | 122.6° |
| C18 | C12 | H7 | 127.7° | 125.2° |
| C19 | C23 | N02 | 110.6° | 109.5° |
| C23 | C19 | C09 | 135.9° | 125.2° |
| C19 | C23 | H9 | 109.2° | 109.5° |
| C19 | C23 | H10 | 109.2° | 109.5° |
| C23 | N02 | C20 | 122.9° | 120.0° |
| C23 | N02 | C16 | 109.6° | 120.0° |
| N02 | C23 | H9 | 109.2° | 109.5° |
| N02 | C23 | H10 | 109.2° | 109.5° |
| C19 | C09 | C18 | 109.7° | 114.9° |
| C19 | C09 | H8 | 125.1° | 122.5° |
| C09 | C18 | CL01 | 121.4° | 122.5° |
| C18 | C09 | H8 | 125.1° | 122.6° |
| O01 | C20 | N02 | 120.2° | 120.0° |
| O01 | C20 | C22 | 120.0° | 120.0° |
| C20 | N02 | C16 | 127.6° | 120.0° |
| N02 | C20 | C22 | 119.7° | 120.0° |
| N02 | C16 | C05 | 117.7° | 120.1° |
| N02 | C16 | C06 | 122.1° | 120.1° |
| C16 | C05 | C07 | 119.9° | 119.9° |
| C05 | C16 | C06 | 119.9° | 119.8° |
| C16 | C05 | H14 | 120.0° | 120.0° |
| C05 | C07 | C17 | 120.4° | 120.0° |
| C05 | C07 | H13 | 119.8° | 120.0° |
| C07 | C05 | H14 | 120.1° | 120.1° |
| C20 | C22 | C15 | 113.9° | 109.5° |
| C20 | C22 | H15 | 108.4° | 109.5° |
| C20 | C22 | H16 | 108.3° | 109.5° |
| C16 | C06 | C08 | 120.1° | 120.0° |
| C16 | C06 | H11 | 120.0° | 120.0° |
| C07 | C17 | C08 | 119.2° | 120.2° |
| C07 | C17 | C1 | 120.0° | 119.9° |
| C17 | C07 | H13 | 119.8° | 120.0° |
| C04 | C02 | C01 | 120.5° | 121.0° |
| C02 | C04 | C14 | 119.7° | 119.5° |
| C02 | C04 | H19 | 120.1° | 120.2° |
| C04 | C02 | H20 | 119.8° | 119.5° |
| C02 | C01 | C03 | 119.8° | 121.1° |
| C01 | C02 | H20 | 119.7° | 119.5° |
| C02 | C01 | H22 | 120.1° | 119.5° |
| C4 | C1 | C17 | 109.0° | 109.5° |
| C4 | C1 | C2 | 108.8° | 109.5° |
| C4 | C1 | C3 | 110.0° | 109.5° |
| C1 | C4 | H1 | 109.5° | 109.5° |
| C1 | C4 | H2 | 109.5° | 109.5° |
| C1 | C4 | H3 | 109.5° | 109.5° |
| C04 | C14 | C15 | 121.3° | 122.2° |
| C04 | C14 | C13 | 119.9° | 119.6° |
| C14 | C04 | H19 | 120.1° | 120.3° |
| C01 | C03 | C13 | 120.0° | 119.5° |
| C01 | C03 | H21 | 120.0° | 120.3° |
| C03 | C01 | H22 | 120.1° | 119.4° |
| C06 | C08 | C17 | 120.5° | 120.0° |
| C08 | C06 | H11 | 120.0° | 120.0° |
| C06 | C08 | H12 | 119.7° | 120.0° |
| C08 | C17 | C1 | 120.8° | 119.9° |
| C17 | C08 | H12 | 119.7° | 119.9° |
| C17 | C1 | C2 | 110.2° | 109.5° |
| C17 | C1 | C3 | 109.4° | 109.4° |
| C22 | C15 | C14 | 121.7° | 120.6° |
| C22 | C15 | C11 | 120.3° | 120.7° |
| C15 | C22 | H15 | 108.3° | 109.5° |
| C15 | C22 | H16 | 108.4° | 109.5° |
| C15 | C14 | C13 | 118.8° | 118.2° |
| C14 | C15 | C11 | 118.0° | 118.7° |
| C14 | C13 | C03 | 120.1° | 119.3° |
| C14 | C13 | C10 | 120.2° | 118.6° |
| C03 | C13 | C10 | 119.7° | 122.1° |
| C13 | C03 | H21 | 120.1° | 120.2° |
| C2 | C1 | C3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C3 | H23 | 109.5° | 109.5° |
| C1 | C3 | H24 | 109.5° | 109.5° |
| C1 | C3 | H25 | 109.5° | 109.5° |
| C15 | C11 | N01 | 122.0° | 121.9° |
| C15 | C11 | H17 | 119.0° | 119.1° |
| C13 | C10 | N01 | 120.2° | 119.8° |
| C13 | C10 | H18 | 119.9° | 120.1° |
| C11 | N01 | C10 | 120.8° | 122.8° |
| N01 | C11 | H17 | 119.0° | 119.1° |
| N01 | C10 | H18 | 119.9° | 120.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H25 | 109.5° | 109.5° |
| H24 | C3 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C12 | C18 | H7 | 180.0° | 180.0° |
| C12 | S01 | C19 | C23 | 179.3° | 179.9° |
| C12 | S01 | C19 | C09 | 0.4° | 0.0° |
| S01 | C12 | C18 | C09 | 0.5° | 0.0° |
| S01 | C12 | C18 | CL01 | 177.9° | 179.7° |
| C19 | S01 | C12 | C18 | 0.4° | 0.0° |
| S01 | C19 | C23 | C09 | 179.5° | 179.9° |
| S01 | C19 | C23 | N02 | 177.9° | 90.0° |
| S01 | C19 | C09 | C18 | 0.1° | 0.0° |
| C19 | S01 | C12 | H7 | 179.6° | 180.0° |
| S01 | C19 | C09 | H8 | 179.9° | 179.7° |
| S01 | C19 | C23 | H9 | 61.9° | 30.0° |
| S01 | C19 | C23 | H10 | 57.8° | 150.0° |
| C12 | C18 | C09 | C19 | 0.2° | 0.0° |
| C12 | C18 | C09 | CL01 | 177.4° | 179.7° |
| C12 | C18 | C09 | H8 | 179.8° | 179.7° |
| C19 | C23 | N02 | H9 | 120.2° | 120.0° |
| C19 | C23 | N02 | H10 | 120.2° | 120.0° |
| C23 | C19 | C09 | C18 | 179.3° | 179.9° |
| C19 | C23 | N02 | C20 | 89.8° | 90.0° |
| C19 | C23 | N02 | C16 | 91.0° | 90.0° |
| C23 | C19 | C09 | H8 | 0.6° | 0.2° |
| C19 | C23 | H9 | H10 | 119.5° | 120.0° |
| N02 | C23 | C19 | C09 | 1.5° | 90.1° |
| C23 | N02 | C20 | O01 | 7.2° | 175.1° |
| C23 | N02 | C20 | C16 | 179.0° | 179.9° |
| C23 | N02 | C16 | C05 | 78.3° | 112.3° |
| C23 | N02 | C20 | C22 | 172.7° | 4.9° |
| C23 | N02 | C16 | C06 | 95.7° | 67.4° |
| N02 | C23 | H9 | H10 | 119.5° | 120.0° |
| C19 | C09 | C18 | H8 | 180.0° | 179.7° |
| C19 | C09 | C18 | CL01 | 177.6° | 179.7° |
| C09 | C19 | C23 | H9 | 118.6° | 149.9° |
| C09 | C19 | C23 | H10 | 121.7° | 29.9° |
| C09 | C18 | C12 | H7 | 179.5° | 180.0° |
| CL01 | C18 | C12 | H7 | 2.1° | 0.3° |
| CL01 | C18 | C09 | H8 | 2.4° | 0.0° |
| O01 | C20 | N02 | C22 | 180.0° | 180.0° |
| O01 | C20 | N02 | C16 | 173.7° | 4.9° |
| O01 | C20 | C22 | C15 | 9.2° | 0.0° |
| O01 | C20 | C22 | H15 | 111.4° | 120.0° |
| O01 | C20 | C22 | H16 | 129.9° | 120.1° |
| C20 | N02 | C16 | C05 | 100.8° | 67.6° |
| C20 | N02 | C16 | C06 | 85.1° | 112.6° |
| N02 | C20 | C22 | C15 | 170.8° | 180.0° |
| C20 | N02 | C23 | H9 | 150.0° | 30.0° |
| C20 | N02 | C23 | H10 | 30.4° | 150.0° |
| N02 | C20 | C22 | H15 | 68.6° | 60.0° |
| N02 | C20 | C22 | H16 | 50.1° | 59.9° |
| N02 | C16 | C05 | C06 | 174.2° | 179.8° |
| N02 | C16 | C05 | C07 | 177.2° | 179.8° |
| C16 | N02 | C20 | C22 | 6.3° | 175.1° |
| N02 | C16 | C06 | C08 | 177.0° | 180.0° |
| C16 | N02 | C23 | H9 | 29.1° | 150.0° |
| C16 | N02 | C23 | H10 | 148.8° | 30.0° |
| N02 | C16 | C06 | H11 | 3.0° | 0.1° |
| N02 | C16 | C05 | H14 | 2.8° | 0.1° |
| C16 | C05 | C07 | H14 | 180.0° | 179.8° |
| C16 | C05 | C07 | C17 | 1.6° | 0.4° |
| C05 | C16 | C06 | C08 | 3.1° | 0.2° |
| C05 | C16 | C06 | H11 | 176.9° | 179.8° |
| C16 | C05 | C07 | H13 | 178.4° | 179.8° |
| C07 | C05 | C16 | C06 | 3.0° | 0.5° |
| C05 | C07 | C17 | H13 | 180.0° | 179.8° |
| C05 | C07 | C17 | C08 | 0.2° | 0.2° |
| C05 | C07 | C17 | C1 | 179.7° | 179.8° |
| C20 | C22 | C15 | H15 | 120.6° | 120.0° |
| C20 | C22 | C15 | H16 | 120.6° | 120.0° |
| C20 | C22 | C15 | C14 | 90.8° | 84.7° |
| C20 | C22 | C15 | C11 | 89.7° | 95.0° |
| C20 | C22 | H15 | H16 | 118.0° | 120.0° |
| C16 | C06 | C08 | H11 | 180.0° | 179.9° |
| C16 | C06 | C08 | C17 | 1.8° | 0.0° |
| C16 | C06 | C08 | H12 | 178.2° | 179.9° |
| C06 | C16 | C05 | H14 | 177.0° | 179.7° |
| C07 | C17 | C1 | C4 | 45.1° | 120.0° |
| C07 | C17 | C08 | C06 | 0.3° | 0.1° |
| C07 | C17 | C08 | C1 | 179.9° | 179.9° |
| C07 | C17 | C1 | C2 | 164.4° | 0.0° |
| C07 | C17 | C1 | C3 | 75.2° | 120.0° |
| C07 | C17 | C08 | H12 | 179.7° | 180.0° |
| C17 | C07 | C05 | H14 | 178.4° | 179.7° |
| C04 | C02 | C01 | H20 | 180.0° | 180.0° |
| C02 | C04 | C14 | H19 | 180.0° | 180.0° |
| C04 | C02 | C01 | C03 | 0.2° | 0.2° |
| C02 | C04 | C14 | C15 | 180.0° | 180.0° |
| C02 | C04 | C14 | C13 | 0.2° | 0.3° |
| C04 | C02 | C01 | H22 | 179.8° | 180.0° |
| C01 | C02 | C04 | C14 | 0.3° | 0.0° |
| C02 | C01 | C03 | H22 | 180.0° | 179.8° |
| C02 | C01 | C03 | C13 | 0.3° | 0.2° |
| C01 | C02 | C04 | H19 | 179.7° | 180.0° |
| C02 | C01 | C03 | H21 | 179.7° | 179.8° |
| C4 | C1 | C17 | C08 | 134.8° | 59.9° |
| C4 | C1 | C17 | C2 | 119.3° | 120.0° |
| C4 | C1 | C17 | C3 | 120.3° | 120.0° |
| C4 | C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C4 | H1 | H2 | 120.0° | 120.0° |
| C1 | C4 | H1 | H3 | 120.0° | 120.1° |
| C1 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C1 | C2 | H4 | 180.0° | 60.0° |
| C4 | C1 | C2 | H5 | 60.0° | 180.0° |
| C4 | C1 | C2 | H6 | 60.0° | 60.0° |
| C4 | C1 | C3 | H23 | 180.0° | 60.0° |
| C4 | C1 | C3 | H24 | 60.0° | 180.0° |
| C4 | C1 | C3 | H25 | 60.0° | 60.0° |
| C04 | C14 | C15 | C22 | 0.1° | 0.0° |
| C04 | C14 | C15 | C13 | 179.8° | 179.8° |
| C04 | C14 | C13 | C03 | 0.6° | 0.3° |
| C04 | C14 | C15 | C11 | 179.6° | 179.8° |
| C04 | C14 | C13 | C10 | 179.4° | 179.8° |
| C14 | C04 | C02 | H20 | 179.7° | 180.0° |
| C01 | C03 | C13 | C14 | 0.7° | 0.0° |
| C01 | C03 | C13 | H21 | 180.0° | 180.0° |
| C01 | C03 | C13 | C10 | 179.3° | 179.5° |
| C03 | C01 | C02 | H20 | 179.8° | 179.8° |
| C06 | C08 | C17 | H12 | 180.0° | 179.9° |
| C06 | C08 | C17 | C1 | 179.6° | 180.0° |
| C08 | C17 | C1 | C2 | 15.5° | 180.0° |
| C08 | C17 | C1 | C3 | 104.9° | 60.1° |
| C17 | C08 | C06 | H11 | 178.3° | 179.9° |
| C08 | C17 | C07 | H13 | 179.8° | 180.0° |
| C17 | C1 | C2 | C3 | 120.4° | 120.0° |
| C17 | C1 | C4 | H1 | 180.0° | 60.0° |
| C17 | C1 | C4 | H2 | 60.0° | 179.9° |
| C17 | C1 | C4 | H3 | 60.0° | 60.0° |
| C17 | C1 | C2 | H4 | 60.6° | 60.0° |
| C17 | C1 | C2 | H5 | 59.4° | 60.0° |
| C17 | C1 | C2 | H6 | 179.4° | 180.0° |
| C1 | C17 | C08 | H12 | 0.4° | 0.1° |
| C1 | C17 | C07 | H13 | 0.3° | 0.0° |
| C17 | C1 | C3 | H23 | 60.4° | 180.0° |
| C17 | C1 | C3 | H24 | 179.7° | 60.0° |
| C17 | C1 | C3 | H25 | 59.7° | 60.0° |
| C22 | C15 | C14 | C11 | 179.5° | 179.7° |
| C22 | C15 | C14 | C13 | 179.7° | 179.8° |
| C22 | C15 | C11 | N01 | 179.7° | 180.0° |
| C15 | C22 | H15 | H16 | 118.0° | 120.0° |
| C22 | C15 | C11 | H17 | 0.3° | 0.0° |
| C15 | C14 | C13 | C03 | 179.5° | 180.0° |
| C15 | C14 | C13 | C10 | 0.5° | 0.5° |
| C14 | C15 | C11 | N01 | 0.2° | 0.3° |
| C14 | C15 | C22 | H15 | 148.6° | 35.3° |
| C14 | C15 | C22 | H16 | 29.9° | 155.2° |
| C14 | C15 | C11 | H17 | 179.8° | 179.8° |
| C15 | C14 | C04 | H19 | 0.0° | 0.0° |
| C14 | C13 | C03 | C10 | 180.0° | 179.5° |
| C13 | C14 | C15 | C11 | 0.2° | 0.5° |
| C14 | C13 | C10 | N01 | 0.8° | 0.3° |
| C14 | C13 | C10 | H18 | 179.2° | 179.8° |
| C13 | C14 | C04 | H19 | 179.8° | 179.8° |
| C14 | C13 | C03 | H21 | 179.3° | 180.0° |
| C03 | C13 | C10 | N01 | 179.2° | 179.8° |
| C03 | C13 | C10 | H18 | 0.8° | 0.3° |
| C13 | C03 | C01 | H22 | 179.7° | 180.0° |
| C2 | C1 | C4 | H1 | 59.8° | 60.0° |
| C2 | C1 | C4 | H2 | 60.2° | 60.0° |
| C2 | C1 | C4 | H3 | 179.9° | 180.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C3 | H23 | 60.5° | 60.0° |
| C2 | C1 | C3 | H24 | 59.5° | 60.0° |
| C2 | C1 | C3 | H25 | 179.5° | 180.0° |
| C3 | C1 | C4 | H1 | 60.1° | 180.0° |
| C3 | C1 | C4 | H2 | 179.9° | 60.0° |
| C3 | C1 | C4 | H3 | 59.9° | 60.0° |
| C3 | C1 | C2 | H4 | 59.7° | 180.0° |
| C3 | C1 | C2 | H5 | 179.8° | 60.0° |
| C3 | C1 | C2 | H6 | 60.2° | 60.0° |
| C1 | C3 | H23 | H24 | 120.0° | 120.0° |
| C1 | C3 | H23 | H25 | 120.0° | 120.0° |
| C1 | C3 | H24 | H25 | 120.0° | 120.0° |
| C15 | C11 | N01 | H17 | 180.0° | 180.0° |
| C15 | C11 | N01 | C10 | 0.5° | 0.0° |
| C11 | C15 | C22 | H15 | 30.9° | 145.0° |
| C11 | C15 | C22 | H16 | 149.7° | 25.0° |
| C13 | C10 | N01 | C11 | 0.8° | 0.1° |
| C13 | C10 | N01 | H18 | 180.0° | 179.9° |
| C10 | C13 | C03 | H21 | 0.7° | 0.5° |
| C11 | N01 | C10 | H18 | 179.3° | 180.0° |
| C10 | N01 | C11 | H17 | 179.5° | 180.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 119.9° | 120.1° |
| H11 | C06 | C08 | H12 | 1.8° | 0.0° |
| H13 | C07 | C05 | H14 | 1.6° | 0.1° |
| H19 | C04 | C02 | H20 | 0.3° | 0.0° |
| H20 | C02 | C01 | H22 | 0.2° | 0.0° |
| H21 | C03 | C01 | H22 | 0.3° | 0.0° |
| H23 | C3 | H24 | H25 | 120.0° | 120.0° |
