6PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | C11 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.30Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| N09 | C08 | sing | 1.36Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C08 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C04 | sing | 1.47Å | 1.50Å | |
| C07 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
| C04 | S03 | sing | 1.76Å | 1.70Å | Aromatic |
| C05 | N06 | sing | 1.31Å | 1.36Å | Aromatic |
| N06 | C02 | doub | 1.29Å | 1.34Å | Aromatic |
| S03 | C02 | sing | 1.71Å | 1.69Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| N09 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C15 | 110.0° | 109.5° |
| C14 | C13 | C11 | 107.6° | 109.5° |
| C14 | C13 | H8 | 109.4° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.4° |
| C13 | C14 | H17 | 109.4° | 109.4° |
| C15 | C13 | C11 | 111.2° | 109.5° |
| C13 | C15 | C16 | 120.6° | 120.0° |
| C13 | C15 | C20 | 120.1° | 120.0° |
| C15 | C13 | H8 | 109.3° | 109.5° |
| C13 | C11 | N10 | 125.3° | 125.7° |
| C13 | C11 | C12 | 128.2° | 125.6° |
| C11 | C13 | H8 | 109.3° | 109.4° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C16 | C15 | C20 | 119.3° | 120.0° |
| C15 | C16 | H9 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H9 | 119.8° | 120.1° |
| C16 | C17 | H10 | 119.9° | 120.0° |
| C11 | N10 | N09 | 112.8° | 108.8° |
| N10 | C11 | C12 | 106.5° | 108.7° |
| N10 | N09 | C08 | 108.3° | 107.8° |
| N10 | N09 | H7 | 125.8° | 126.1° |
| C15 | C20 | C19 | 120.3° | 120.0° |
| C15 | C20 | H13 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H10 | 119.9° | 120.0° |
| C17 | C18 | H11 | 120.3° | 120.1° |
| C11 | C12 | C08 | 103.0° | 107.7° |
| C11 | C12 | H14 | 128.5° | 126.2° |
| N09 | C08 | C12 | 109.4° | 107.1° |
| N09 | C08 | C04 | 124.7° | 126.5° |
| C08 | N09 | H7 | 125.8° | 126.1° |
| C20 | C19 | C18 | 120.4° | 120.0° |
| C20 | C19 | H12 | 119.8° | 120.0° |
| C19 | C20 | H13 | 119.8° | 120.0° |
| C19 | C18 | H11 | 120.3° | 119.9° |
| C18 | C19 | H12 | 119.8° | 120.0° |
| C12 | C08 | C04 | 125.9° | 126.4° |
| C08 | C12 | H14 | 128.5° | 126.2° |
| C08 | C04 | C05 | 127.9° | 126.1° |
| C08 | C04 | S03 | 125.8° | 126.1° |
| C07 | C05 | C04 | 125.3° | 122.9° |
| C07 | C05 | N06 | 121.1° | 122.9° |
| C05 | C07 | H4 | 109.5° | 109.5° |
| C05 | C07 | H5 | 109.5° | 109.5° |
| C05 | C07 | H6 | 109.5° | 109.4° |
| C05 | C04 | S03 | 106.3° | 107.8° |
| C04 | C05 | N06 | 113.6° | 114.2° |
| C04 | S03 | C02 | 95.6° | 90.3° |
| C05 | N06 | C02 | 115.5° | 117.3° |
| N06 | C02 | S03 | 109.0° | 110.4° |
| N06 | C02 | C01 | 123.1° | 124.8° |
| S03 | C02 | C01 | 127.9° | 124.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H6 | 109.4° | 109.5° |
| H5 | C07 | H6 | 109.4° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C15 | C11 | 119.0° | 120.0° |
| C14 | C13 | C15 | H8 | 120.2° | 120.0° |
| C14 | C13 | C11 | H8 | 118.7° | 120.0° |
| C14 | C13 | C15 | C16 | 31.4° | 59.7° |
| C14 | C13 | C11 | N10 | 63.4° | 145.4° |
| C14 | C13 | C15 | C20 | 147.3° | 120.0° |
| C14 | C13 | C11 | C12 | 117.2° | 35.1° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 119.9° |
| C15 | C13 | C11 | H8 | 120.7° | 119.9° |
| C13 | C15 | C16 | C20 | 178.7° | 179.7° |
| C13 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C13 | C11 | N10 | 176.0° | 94.6° |
| C15 | C13 | C11 | C12 | 3.4° | 85.0° |
| C13 | C15 | C20 | C19 | 179.2° | 179.9° |
| C13 | C15 | C16 | H9 | 0.4° | 0.1° |
| C13 | C15 | C20 | H13 | 0.8° | 0.0° |
| C15 | C13 | C14 | H15 | 180.0° | 180.0° |
| C15 | C13 | C14 | H16 | 60.0° | 60.0° |
| C15 | C13 | C14 | H17 | 60.0° | 60.0° |
| C11 | C13 | C15 | C16 | 87.6° | 60.3° |
| C13 | C11 | N10 | C12 | 179.5° | 179.6° |
| C13 | C11 | N10 | N09 | 179.2° | 179.9° |
| C11 | C13 | C15 | C20 | 93.7° | 120.0° |
| C13 | C11 | C12 | C08 | 179.5° | 180.0° |
| C13 | C11 | C12 | H14 | 0.5° | 0.4° |
| C11 | C13 | C14 | H15 | 58.8° | 60.0° |
| C11 | C13 | C14 | H16 | 178.7° | 180.0° |
| C11 | C13 | C14 | H17 | 61.2° | 60.1° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.1° |
| C16 | C15 | C20 | C19 | 0.5° | 0.5° |
| C16 | C15 | C13 | H8 | 151.6° | 179.8° |
| C15 | C16 | C17 | H10 | 179.2° | 180.0° |
| C16 | C15 | C20 | H13 | 179.5° | 179.7° |
| C17 | C16 | C15 | C20 | 0.9° | 0.3° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H11 | 179.7° | 180.0° |
| C11 | N10 | N09 | C08 | 0.6° | 0.0° |
| N10 | C11 | C12 | C08 | 0.0° | 0.4° |
| C11 | N10 | N09 | H7 | 179.5° | 179.7° |
| N10 | C11 | C13 | H8 | 55.3° | 25.4° |
| N10 | C11 | C12 | H14 | 180.0° | 180.0° |
| N09 | N10 | C11 | C12 | 0.3° | 0.2° |
| N10 | N09 | C08 | H7 | 180.0° | 179.7° |
| N10 | N09 | C08 | C12 | 0.6° | 0.3° |
| N10 | N09 | C08 | C04 | 179.4° | 179.8° |
| C15 | C20 | C19 | H13 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 0.0° | 0.4° |
| C20 | C15 | C13 | H8 | 27.1° | 0.1° |
| C20 | C15 | C16 | H9 | 179.1° | 179.7° |
| C15 | C20 | C19 | H12 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 179.2° | 180.0° |
| C17 | C18 | C19 | H12 | 179.9° | 179.9° |
| C11 | C12 | C08 | N09 | 0.4° | 0.4° |
| C11 | C12 | C08 | H14 | 180.0° | 179.6° |
| C11 | C12 | C08 | C04 | 179.2° | 179.7° |
| C12 | C11 | C13 | H8 | 124.1° | 155.0° |
| N09 | C08 | C12 | C04 | 178.8° | 179.9° |
| N09 | C08 | C04 | C05 | 26.2° | 34.9° |
| N09 | C08 | C04 | S03 | 154.5° | 144.9° |
| N09 | C08 | C12 | H14 | 179.6° | 180.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H11 | 179.9° | 179.9° |
| C19 | C18 | C17 | H10 | 179.7° | 179.9° |
| C18 | C19 | C20 | H13 | 180.0° | 179.8° |
| C12 | C08 | C04 | C05 | 155.2° | 145.0° |
| C12 | C08 | C04 | S03 | 24.1° | 35.2° |
| C12 | C08 | N09 | H7 | 179.4° | 180.0° |
| C08 | C04 | C05 | C07 | 0.2° | 0.1° |
| C08 | C04 | C05 | S03 | 179.4° | 179.8° |
| C08 | C04 | C05 | N06 | 179.6° | 179.9° |
| C08 | C04 | S03 | C02 | 179.9° | 180.0° |
| C04 | C08 | N09 | H7 | 0.6° | 0.1° |
| C04 | C08 | C12 | H14 | 0.9° | 0.1° |
| C07 | C05 | C04 | N06 | 179.7° | 180.0° |
| C07 | C05 | C04 | S03 | 179.6° | 179.9° |
| C07 | C05 | N06 | C02 | 179.8° | 179.9° |
| C05 | C07 | H4 | H5 | 120.0° | 120.0° |
| C05 | C07 | H4 | H6 | 120.0° | 120.0° |
| C05 | C07 | H5 | H6 | 120.0° | 119.9° |
| C04 | C05 | N06 | C02 | 0.4° | 0.1° |
| C05 | C04 | S03 | C02 | 0.5° | 0.2° |
| C04 | C05 | C07 | H4 | 179.7° | 90.0° |
| C04 | C05 | C07 | H5 | 60.3° | 150.0° |
| C04 | C05 | C07 | H6 | 59.7° | 30.1° |
| S03 | C04 | C05 | N06 | 0.1° | 0.1° |
| C04 | S03 | C02 | N06 | 0.7° | 0.3° |
| C04 | S03 | C02 | C01 | 179.2° | 180.0° |
| C05 | N06 | C02 | S03 | 0.8° | 0.3° |
| C05 | N06 | C02 | C01 | 179.2° | 180.0° |
| N06 | C05 | C07 | H4 | 0.0° | 90.0° |
| N06 | C05 | C07 | H5 | 120.0° | 30.0° |
| N06 | C05 | C07 | H6 | 120.0° | 149.9° |
| N06 | C02 | S03 | C01 | 180.0° | 179.7° |
| N06 | C02 | C01 | H1 | 0.0° | 90.3° |
| N06 | C02 | C01 | H2 | 120.0° | 29.7° |
| N06 | C02 | C01 | H3 | 120.0° | 149.7° |
| S03 | C02 | C01 | H1 | 180.0° | 90.0° |
| S03 | C02 | C01 | H2 | 60.0° | 150.0° |
| S03 | C02 | C01 | H3 | 60.0° | 29.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C07 | H5 | H6 | 119.9° | 120.0° |
| H8 | C13 | C14 | H15 | 59.9° | 60.0° |
| H8 | C13 | C14 | H16 | 60.1° | 60.1° |
| H8 | C13 | C14 | H17 | 179.9° | 180.0° |
| H9 | C16 | C17 | H10 | 0.8° | 0.0° |
| H10 | C17 | C18 | H11 | 0.3° | 0.1° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H12 | C19 | C20 | H13 | 0.0° | 0.2° |
| H15 | C14 | H16 | H17 | 120.0° | 120.1° |
