P6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.43Å | Aromatic |
| C01 | C03 | sing | 1.36Å | 1.40Å | Aromatic |
| C02 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| C03 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | N02 | sing | 1.46Å | 1.46Å | |
| C23 | C19 | sing | 1.51Å | 1.50Å | |
| N02 | C16 | sing | 1.40Å | 1.43Å | |
| N02 | C20 | sing | 1.35Å | 1.37Å | |
| C16 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | N01 | doub | 1.31Å | 1.34Å | Aromatic |
| S1 | C17 | sing | 1.76Å | 1.72Å | |
| S1 | C2 | sing | 1.81Å | 1.77Å | |
| C17 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | O01 | doub | 1.21Å | 1.22Å | |
| C20 | C22 | sing | 1.51Å | 1.54Å | |
| C15 | C22 | sing | 1.51Å | 1.54Å | |
| C15 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| S01 | C19 | sing | 1.76Å | 1.75Å | Aromatic |
| S01 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
| C19 | C09 | doub | 1.33Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C09 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C18 | doub | 1.33Å | 1.39Å | Aromatic |
| C18 | CL01 | sing | 1.74Å | 1.85Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C04 | H16 | sing | 1.08Å | 1.08Å | |
| C02 | H17 | sing | 1.08Å | 1.08Å | |
| C03 | H18 | sing | 1.08Å | 1.08Å | |
| C01 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 118.3° | 121.1° |
| C01 | C02 | C04 | 121.0° | 121.0° |
| C01 | C02 | H17 | 119.5° | 119.5° |
| C02 | C01 | H19 | 120.8° | 119.5° |
| C01 | C03 | C13 | 120.5° | 119.5° |
| C01 | C03 | H18 | 119.7° | 120.2° |
| C03 | C01 | H19 | 120.9° | 119.5° |
| C02 | C04 | C14 | 119.9° | 119.5° |
| C02 | C04 | H16 | 120.1° | 120.2° |
| C04 | C02 | H17 | 119.5° | 119.5° |
| C03 | C13 | C14 | 121.4° | 119.3° |
| C03 | C13 | C10 | 120.0° | 122.1° |
| C13 | C03 | H18 | 119.8° | 120.3° |
| C04 | C14 | C13 | 118.8° | 119.6° |
| C04 | C14 | C15 | 123.0° | 122.2° |
| C14 | C04 | H16 | 120.1° | 120.3° |
| C08 | C06 | C16 | 119.3° | 120.0° |
| C06 | C08 | C17 | 121.1° | 120.0° |
| C08 | C06 | H9 | 120.3° | 120.0° |
| C06 | C08 | H10 | 119.4° | 120.0° |
| C06 | C16 | N02 | 118.1° | 120.0° |
| C06 | C16 | C05 | 119.8° | 120.0° |
| C16 | C06 | H9 | 120.4° | 120.0° |
| C08 | C17 | S1 | 117.4° | 120.0° |
| C08 | C17 | C07 | 120.0° | 119.9° |
| C17 | C08 | H10 | 119.5° | 120.0° |
| C14 | C13 | C10 | 118.6° | 118.6° |
| C13 | C14 | C15 | 118.2° | 118.2° |
| C13 | C10 | N01 | 121.8° | 119.9° |
| C13 | C10 | H15 | 119.1° | 120.0° |
| C14 | C15 | C22 | 122.4° | 120.7° |
| C14 | C15 | C11 | 120.0° | 118.6° |
| N02 | C23 | C19 | 106.4° | 109.5° |
| C23 | N02 | C16 | 113.9° | 120.0° |
| C23 | N02 | C20 | 123.0° | 120.0° |
| N02 | C23 | H7 | 110.2° | 109.5° |
| N02 | C23 | H8 | 110.2° | 109.5° |
| C23 | C19 | S01 | 118.6° | 125.2° |
| C23 | C19 | C09 | 131.8° | 125.2° |
| C19 | C23 | H7 | 110.2° | 109.5° |
| C19 | C23 | H8 | 110.2° | 109.5° |
| C16 | N02 | C20 | 122.9° | 120.0° |
| N02 | C16 | C05 | 121.9° | 119.9° |
| N02 | C20 | O01 | 120.2° | 120.0° |
| N02 | C20 | C22 | 121.2° | 120.0° |
| C16 | C05 | C07 | 121.2° | 120.0° |
| C16 | C05 | H12 | 119.4° | 120.0° |
| C10 | N01 | C11 | 121.4° | 122.8° |
| N01 | C10 | H15 | 119.1° | 120.1° |
| C17 | S1 | C2 | 103.9° | 103.0° |
| S1 | C17 | C07 | 122.5° | 120.0° |
| S1 | C2 | H1 | 109.5° | 109.5° |
| S1 | C2 | H2 | 109.5° | 109.4° |
| S1 | C2 | H3 | 109.5° | 109.4° |
| C17 | C07 | C05 | 118.5° | 120.0° |
| C17 | C07 | H11 | 120.7° | 120.0° |
| O01 | C20 | C22 | 118.6° | 120.0° |
| C20 | C22 | C15 | 110.4° | 109.5° |
| C20 | C22 | H13 | 109.3° | 109.4° |
| C20 | C22 | H14 | 109.2° | 109.4° |
| C22 | C15 | C11 | 117.5° | 120.7° |
| C15 | C22 | H13 | 109.2° | 109.5° |
| C15 | C22 | H14 | 109.2° | 109.4° |
| C15 | C11 | N01 | 119.9° | 121.9° |
| C15 | C11 | H4 | 120.1° | 119.0° |
| C19 | S01 | C12 | 95.3° | 91.0° |
| S01 | C19 | C09 | 109.6° | 109.6° |
| S01 | C12 | C18 | 105.4° | 109.6° |
| S01 | C12 | H5 | 127.3° | 125.2° |
| C19 | C09 | C18 | 110.4° | 114.9° |
| C19 | C09 | H6 | 124.8° | 122.6° |
| C05 | C07 | H11 | 120.7° | 120.0° |
| C07 | C05 | H12 | 119.4° | 120.0° |
| N01 | C11 | H4 | 120.0° | 119.1° |
| C09 | C18 | C12 | 119.4° | 114.9° |
| C09 | C18 | CL01 | 118.6° | 122.6° |
| C18 | C09 | H6 | 124.8° | 122.5° |
| C12 | C18 | CL01 | 122.0° | 122.5° |
| C18 | C12 | H5 | 127.3° | 125.2° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | H19 | 180.0° | 180.0° |
| C01 | C02 | C04 | H17 | 180.0° | 180.0° |
| C02 | C01 | C03 | C13 | 1.9° | 0.0° |
| C01 | C02 | C04 | C14 | 0.8° | 0.0° |
| C01 | C02 | C04 | H16 | 179.2° | 179.9° |
| C02 | C01 | C03 | H18 | 178.1° | 179.9° |
| C03 | C01 | C02 | C04 | 1.4° | 0.1° |
| C01 | C03 | C13 | H18 | 180.0° | 179.9° |
| C01 | C03 | C13 | C14 | 2.0° | 0.1° |
| C01 | C03 | C13 | C10 | 178.1° | 179.8° |
| C03 | C01 | C02 | H17 | 178.7° | 180.0° |
| C02 | C04 | C14 | H16 | 180.0° | 180.0° |
| C02 | C04 | C14 | C13 | 0.7° | 0.0° |
| C02 | C04 | C14 | C15 | 178.5° | 180.0° |
| C04 | C02 | C01 | H19 | 178.6° | 179.9° |
| C03 | C13 | C14 | C04 | 1.3° | 0.1° |
| C03 | C13 | C14 | C10 | 179.9° | 179.9° |
| C03 | C13 | C14 | C15 | 178.0° | 179.9° |
| C03 | C13 | C10 | N01 | 176.8° | 179.9° |
| C03 | C13 | C10 | H15 | 3.3° | 0.1° |
| C13 | C03 | C01 | H19 | 178.1° | 180.0° |
| C04 | C14 | C13 | C15 | 179.3° | 180.0° |
| C04 | C14 | C13 | C10 | 178.8° | 179.8° |
| C04 | C14 | C15 | C22 | 0.2° | 0.0° |
| C04 | C14 | C15 | C11 | 179.0° | 180.0° |
| C14 | C04 | C02 | H17 | 179.3° | 180.0° |
| C08 | C06 | C16 | H9 | 180.0° | 179.9° |
| C06 | C08 | C17 | H10 | 180.0° | 179.9° |
| C08 | C06 | C16 | N02 | 177.5° | 179.7° |
| C08 | C06 | C16 | C05 | 1.1° | 0.1° |
| C06 | C08 | C17 | S1 | 179.8° | 179.9° |
| C06 | C08 | C17 | C07 | 2.0° | 0.0° |
| C16 | C06 | C08 | C17 | 0.9° | 0.1° |
| C06 | C16 | N02 | C23 | 79.2° | 112.6° |
| C06 | C16 | N02 | C05 | 176.3° | 179.8° |
| C06 | C16 | N02 | C20 | 104.3° | 67.3° |
| C06 | C16 | C05 | C07 | 2.2° | 0.1° |
| C16 | C06 | C08 | H10 | 179.0° | 180.0° |
| C06 | C16 | C05 | H12 | 177.8° | 179.7° |
| C08 | C17 | S1 | C07 | 178.2° | 180.0° |
| C08 | C17 | S1 | C2 | 159.2° | 180.0° |
| C08 | C17 | C07 | C05 | 0.9° | 0.0° |
| C17 | C08 | C06 | H9 | 179.0° | 180.0° |
| C08 | C17 | C07 | H11 | 179.2° | 179.9° |
| C14 | C13 | C10 | N01 | 3.1° | 0.2° |
| C13 | C14 | C15 | C22 | 179.0° | 180.0° |
| C13 | C14 | C15 | C11 | 0.3° | 0.0° |
| C14 | C13 | C10 | H15 | 176.8° | 179.8° |
| C13 | C14 | C04 | H16 | 179.3° | 180.0° |
| C14 | C13 | C03 | H18 | 178.0° | 180.0° |
| C10 | C13 | C14 | C15 | 2.0° | 0.2° |
| C13 | C10 | N01 | H15 | 180.0° | 180.0° |
| C13 | C10 | N01 | C11 | 2.0° | 0.0° |
| C10 | C13 | C03 | H18 | 1.9° | 0.1° |
| C14 | C15 | C22 | C20 | 79.7° | 85.0° |
| C14 | C15 | C22 | C11 | 178.8° | 180.0° |
| C14 | C15 | C11 | N01 | 1.5° | 0.3° |
| C14 | C15 | C11 | H4 | 178.5° | 180.0° |
| C14 | C15 | C22 | H13 | 160.1° | 155.0° |
| C14 | C15 | C22 | H14 | 40.4° | 35.0° |
| C15 | C14 | C04 | H16 | 1.5° | 0.0° |
| N02 | C23 | C19 | H7 | 119.5° | 120.0° |
| N02 | C23 | C19 | H8 | 119.5° | 120.0° |
| C23 | N02 | C16 | C20 | 176.5° | 179.9° |
| C23 | N02 | C16 | C05 | 97.2° | 67.2° |
| C23 | N02 | C20 | O01 | 2.6° | 175.2° |
| C23 | N02 | C20 | C22 | 179.6° | 4.8° |
| N02 | C23 | C19 | S01 | 163.3° | 90.0° |
| N02 | C23 | C19 | C09 | 17.2° | 90.3° |
| N02 | C23 | H7 | H8 | 121.4° | 120.0° |
| C19 | C23 | N02 | C16 | 86.6° | 90.0° |
| C19 | C23 | N02 | C20 | 90.0° | 90.0° |
| C23 | C19 | S01 | C09 | 179.6° | 179.8° |
| C23 | C19 | S01 | C12 | 179.7° | 180.0° |
| C23 | C19 | C09 | C18 | 179.7° | 179.8° |
| C23 | C19 | C09 | H6 | 0.3° | 0.2° |
| C19 | C23 | H7 | H8 | 121.4° | 120.0° |
| C16 | N02 | C20 | O01 | 173.6° | 4.9° |
| C16 | N02 | C20 | C22 | 4.2° | 175.1° |
| N02 | C16 | C05 | C07 | 178.4° | 179.7° |
| C16 | N02 | C23 | H7 | 153.9° | 30.1° |
| C16 | N02 | C23 | H8 | 33.0° | 150.0° |
| N02 | C16 | C06 | H9 | 2.5° | 0.2° |
| N02 | C16 | C05 | H12 | 1.5° | 0.0° |
| C20 | N02 | C16 | C05 | 79.4° | 112.9° |
| N02 | C20 | O01 | C22 | 177.9° | 180.0° |
| N02 | C20 | C22 | C15 | 159.4° | 180.0° |
| C20 | N02 | C23 | H7 | 29.6° | 150.0° |
| C20 | N02 | C23 | H8 | 150.5° | 30.0° |
| N02 | C20 | C22 | H13 | 80.5° | 60.0° |
| N02 | C20 | C22 | H14 | 39.3° | 60.0° |
| C16 | C05 | C07 | C17 | 1.2° | 0.1° |
| C16 | C05 | C07 | H12 | 180.0° | 179.7° |
| C05 | C16 | C06 | H9 | 178.9° | 180.0° |
| C16 | C05 | C07 | H11 | 178.8° | 179.9° |
| C10 | N01 | C11 | C15 | 0.4° | 0.3° |
| C10 | N01 | C11 | H4 | 179.6° | 180.0° |
| S1 | C17 | C07 | C05 | 179.0° | 179.9° |
| C17 | S1 | C2 | H1 | 180.0° | 180.0° |
| C17 | S1 | C2 | H2 | 60.0° | 60.0° |
| C17 | S1 | C2 | H3 | 60.0° | 60.0° |
| S1 | C17 | C08 | H10 | 0.2° | 0.0° |
| S1 | C17 | C07 | H11 | 1.0° | 0.1° |
| C2 | S1 | C17 | C07 | 19.0° | 0.0° |
| S1 | C2 | H1 | H2 | 120.0° | 120.0° |
| S1 | C2 | H1 | H3 | 120.0° | 120.0° |
| S1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C17 | C07 | C05 | H11 | 180.0° | 179.9° |
| C07 | C17 | C08 | H10 | 178.0° | 180.0° |
| C17 | C07 | C05 | H12 | 178.8° | 179.7° |
| O01 | C20 | C22 | C15 | 22.7° | 0.0° |
| O01 | C20 | C22 | H13 | 97.4° | 120.0° |
| O01 | C20 | C22 | H14 | 142.9° | 120.0° |
| C20 | C22 | C15 | H13 | 120.2° | 120.0° |
| C20 | C22 | C15 | H14 | 120.1° | 120.0° |
| C20 | C22 | C15 | C11 | 99.0° | 95.0° |
| C20 | C22 | H13 | H14 | 119.6° | 120.0° |
| C22 | C15 | C11 | N01 | 179.7° | 179.7° |
| C22 | C15 | C11 | H4 | 0.3° | 0.0° |
| C15 | C22 | H13 | H14 | 119.6° | 120.0° |
| C15 | C11 | N01 | H4 | 180.0° | 179.7° |
| C11 | C15 | C22 | H13 | 21.1° | 25.0° |
| C11 | C15 | C22 | H14 | 140.8° | 145.0° |
| S01 | C19 | C09 | C18 | 0.1° | 0.5° |
| C19 | S01 | C12 | C18 | 0.1° | 0.0° |
| C19 | S01 | C12 | H5 | 179.9° | 179.8° |
| S01 | C19 | C09 | H6 | 179.9° | 180.0° |
| S01 | C19 | C23 | H7 | 77.1° | 30.0° |
| S01 | C19 | C23 | H8 | 43.8° | 150.0° |
| C12 | S01 | C19 | C09 | 0.1° | 0.3° |
| S01 | C12 | C18 | C09 | 0.0° | 0.3° |
| S01 | C12 | C18 | H5 | 180.0° | 179.8° |
| S01 | C12 | C18 | CL01 | 178.6° | 179.7° |
| C19 | C09 | C18 | H6 | 180.0° | 179.5° |
| C19 | C09 | C18 | C12 | 0.1° | 0.5° |
| C19 | C09 | C18 | CL01 | 178.6° | 179.5° |
| C09 | C19 | C23 | H7 | 102.4° | 149.7° |
| C09 | C19 | C23 | H8 | 136.7° | 29.7° |
| C11 | N01 | C10 | H15 | 178.0° | 180.0° |
| C09 | C18 | C12 | CL01 | 178.6° | 180.0° |
| C09 | C18 | C12 | H5 | 180.0° | 179.9° |
| C12 | C18 | C09 | H6 | 179.9° | 180.0° |
| CL01 | C18 | C12 | H5 | 1.4° | 0.0° |
| CL01 | C18 | C09 | H6 | 1.4° | 0.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H9 | C06 | C08 | H10 | 1.0° | 0.1° |
| H11 | C07 | C05 | H12 | 1.2° | 0.4° |
| H16 | C04 | C02 | H17 | 0.7° | 0.0° |
| H17 | C02 | C01 | H19 | 1.3° | 0.0° |
| H18 | C03 | C01 | H19 | 1.9° | 0.1° |
