6P1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C22 | sing | 1.43Å | 1.41Å | |
| O21 | C18 | sing | 1.36Å | 1.42Å | |
| C06 | C01 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | S02 | sing | 1.71Å | 1.69Å | Aromatic |
| C01 | N05 | doub | 1.29Å | 1.34Å | Aromatic |
| S02 | C03 | sing | 1.76Å | 1.68Å | Aromatic |
| C20 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N05 | C04 | sing | 1.31Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.42Å | Aromatic |
| C04 | C08 | sing | 1.51Å | 1.51Å | |
| C03 | C07 | sing | 1.47Å | 1.50Å | |
| C12 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C07 | N09 | sing | 1.36Å | 1.32Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C11 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.30Å | Aromatic |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C18 | 114.1° | 117.0° |
| O21 | C22 | H13 | 109.5° | 109.5° |
| O21 | C22 | H14 | 109.5° | 109.5° |
| O21 | C22 | H15 | 109.5° | 109.5° |
| O21 | C18 | C19 | 119.3° | 120.1° |
| O21 | C18 | C17 | 120.9° | 120.0° |
| C06 | C01 | S02 | 125.1° | 124.8° |
| C06 | C01 | N05 | 126.1° | 124.8° |
| C01 | C06 | H1 | 109.5° | 109.5° |
| C01 | C06 | H2 | 109.5° | 109.4° |
| C01 | C06 | H3 | 109.4° | 109.5° |
| C18 | C19 | C20 | 119.8° | 119.9° |
| C19 | C18 | C17 | 119.8° | 119.9° |
| C18 | C19 | H11 | 120.1° | 120.0° |
| C19 | C20 | C14 | 120.1° | 120.1° |
| C20 | C19 | H11 | 120.1° | 120.0° |
| C19 | C20 | H12 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C18 | C17 | H10 | 119.8° | 120.0° |
| S02 | C01 | N05 | 108.8° | 110.4° |
| C01 | S02 | C03 | 96.4° | 90.3° |
| C01 | N05 | C04 | 114.5° | 117.3° |
| S02 | C03 | C04 | 105.9° | 107.7° |
| S02 | C03 | C07 | 122.1° | 126.1° |
| C20 | C14 | C16 | 120.6° | 120.1° |
| C20 | C14 | C13 | 119.8° | 120.0° |
| C14 | C20 | H12 | 119.9° | 119.9° |
| N05 | C04 | C03 | 114.3° | 114.2° |
| N05 | C04 | C08 | 122.4° | 122.9° |
| C17 | C16 | C14 | 119.4° | 120.0° |
| C17 | C16 | H9 | 120.3° | 120.0° |
| C16 | C17 | H10 | 119.8° | 120.0° |
| C03 | C04 | C08 | 123.3° | 122.9° |
| C04 | C03 | C07 | 131.9° | 126.1° |
| C04 | C08 | H16 | 109.5° | 109.5° |
| C04 | C08 | H17 | 109.5° | 109.5° |
| C04 | C08 | H18 | 109.4° | 109.5° |
| C03 | C07 | C12 | 125.3° | 126.4° |
| C03 | C07 | N09 | 125.3° | 126.5° |
| C07 | C12 | C11 | 102.8° | 107.7° |
| C12 | C07 | N09 | 109.3° | 107.1° |
| C07 | C12 | H19 | 128.6° | 126.2° |
| C12 | C11 | C13 | 129.6° | 125.7° |
| C12 | C11 | N10 | 106.4° | 108.6° |
| C11 | C12 | H19 | 128.6° | 126.1° |
| C16 | C14 | C13 | 119.6° | 119.9° |
| C14 | C16 | H9 | 120.4° | 119.9° |
| C14 | C13 | C15 | 108.7° | 109.5° |
| C14 | C13 | C11 | 111.2° | 109.5° |
| C14 | C13 | H5 | 109.5° | 109.5° |
| C07 | N09 | N10 | 107.8° | 107.7° |
| C07 | N09 | H4 | 126.1° | 126.1° |
| C15 | C13 | C11 | 108.6° | 109.5° |
| C15 | C13 | H5 | 109.4° | 109.5° |
| C13 | C15 | H6 | 109.5° | 109.5° |
| C13 | C15 | H7 | 109.5° | 109.5° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C13 | C11 | N10 | 124.1° | 125.7° |
| C11 | C13 | H5 | 109.4° | 109.4° |
| C11 | N10 | N09 | 113.7° | 108.8° |
| N10 | N09 | H4 | 126.1° | 126.2° |
| H1 | C06 | H2 | 109.5° | 109.5° |
| H1 | C06 | H3 | 109.4° | 109.5° |
| H2 | C06 | H3 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.4° |
| H13 | C22 | H14 | 109.4° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.4° | 109.4° |
| H16 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C18 | C19 | 179.6° | 0.0° |
| C22 | O21 | C18 | C17 | 0.3° | 180.0° |
| O21 | C22 | H13 | H14 | 120.0° | 120.0° |
| O21 | C22 | H13 | H15 | 120.0° | 120.0° |
| O21 | C22 | H14 | H15 | 120.0° | 120.0° |
| O21 | C18 | C19 | C17 | 179.9° | 180.0° |
| O21 | C18 | C19 | C20 | 179.8° | 180.0° |
| O21 | C18 | C17 | C16 | 180.0° | 180.0° |
| O21 | C18 | C17 | H10 | 0.0° | 0.0° |
| O21 | C18 | C19 | H11 | 0.1° | 0.0° |
| C18 | O21 | C22 | H13 | 180.0° | 60.0° |
| C18 | O21 | C22 | H14 | 60.0° | 60.0° |
| C18 | O21 | C22 | H15 | 60.0° | 180.0° |
| C06 | C01 | S02 | N05 | 179.6° | 179.7° |
| C06 | C01 | S02 | C03 | 179.5° | 179.7° |
| C06 | C01 | N05 | C04 | 179.8° | 179.7° |
| C01 | C06 | H1 | H2 | 120.0° | 119.9° |
| C01 | C06 | H1 | H3 | 120.0° | 120.0° |
| C01 | C06 | H2 | H3 | 120.0° | 120.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | C14 | 0.3° | 0.3° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H10 | 179.9° | 180.0° |
| C18 | C19 | C20 | H12 | 179.7° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C14 | H12 | 180.0° | 179.8° |
| C19 | C20 | C14 | C16 | 0.4° | 0.6° |
| C19 | C20 | C14 | C13 | 179.8° | 180.0° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | C14 | 0.1° | 0.3° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| S02 | C01 | N05 | C04 | 0.6° | 0.0° |
| C01 | S02 | C03 | C04 | 0.9° | 0.0° |
| C01 | S02 | C03 | C07 | 178.4° | 180.0° |
| S02 | C01 | C06 | H1 | 0.0° | 90.0° |
| S02 | C01 | C06 | H2 | 120.0° | 150.0° |
| S02 | C01 | C06 | H3 | 120.0° | 30.0° |
| N05 | C01 | S02 | C03 | 0.9° | 0.0° |
| C01 | N05 | C04 | C03 | 0.1° | 0.0° |
| C01 | N05 | C04 | C08 | 179.6° | 180.0° |
| N05 | C01 | C06 | H1 | 179.5° | 90.3° |
| N05 | C01 | C06 | H2 | 60.4° | 29.7° |
| N05 | C01 | C06 | H3 | 59.6° | 149.7° |
| S02 | C03 | C04 | N05 | 0.7° | 0.0° |
| S02 | C03 | C04 | C07 | 179.2° | 180.0° |
| S02 | C03 | C04 | C08 | 179.8° | 180.0° |
| S02 | C03 | C07 | C12 | 24.2° | 34.7° |
| S02 | C03 | C07 | N09 | 152.1° | 145.0° |
| C20 | C14 | C16 | C17 | 0.2° | 0.6° |
| C20 | C14 | C16 | C13 | 179.3° | 179.4° |
| C20 | C14 | C13 | C15 | 33.5° | 120.0° |
| C20 | C14 | C13 | C11 | 86.0° | 120.0° |
| C20 | C14 | C13 | H5 | 153.0° | 0.0° |
| C20 | C14 | C16 | H9 | 179.7° | 179.7° |
| C14 | C20 | C19 | H11 | 179.7° | 179.7° |
| N05 | C04 | C03 | C08 | 179.5° | 180.0° |
| N05 | C04 | C03 | C07 | 178.5° | 180.0° |
| N05 | C04 | C08 | H16 | 0.0° | 89.9° |
| N05 | C04 | C08 | H17 | 120.0° | 30.0° |
| N05 | C04 | C08 | H18 | 120.0° | 150.0° |
| C17 | C16 | C14 | H9 | 180.0° | 179.8° |
| C17 | C16 | C14 | C13 | 179.6° | 180.0° |
| C04 | C03 | C07 | C12 | 156.7° | 145.3° |
| C04 | C03 | C07 | N09 | 27.1° | 35.0° |
| C03 | C04 | C08 | H16 | 179.4° | 90.0° |
| C03 | C04 | C08 | H17 | 59.4° | 150.0° |
| C03 | C04 | C08 | H18 | 60.6° | 30.1° |
| C08 | C04 | C03 | C07 | 0.9° | 0.1° |
| C04 | C08 | H16 | H17 | 120.0° | 120.0° |
| C04 | C08 | H16 | H18 | 120.0° | 120.1° |
| C04 | C08 | H17 | H18 | 120.0° | 120.0° |
| C03 | C07 | C12 | N09 | 176.8° | 179.7° |
| C03 | C07 | C12 | C11 | 177.9° | 179.9° |
| C03 | C07 | N09 | N10 | 177.9° | 180.0° |
| C03 | C07 | N09 | H4 | 2.1° | 0.0° |
| C03 | C07 | C12 | H19 | 2.1° | 0.3° |
| C07 | C12 | C11 | H19 | 180.0° | 179.6° |
| C07 | C12 | C11 | C13 | 179.0° | 179.8° |
| C07 | C12 | C11 | N10 | 0.7° | 0.4° |
| C12 | C07 | N09 | N10 | 1.1° | 0.3° |
| C12 | C07 | N09 | H4 | 178.9° | 179.7° |
| C12 | C11 | C13 | C14 | 8.1° | 85.2° |
| C11 | C12 | C07 | N09 | 1.1° | 0.4° |
| C12 | C11 | C13 | C15 | 111.5° | 34.8° |
| C12 | C11 | C13 | N10 | 179.6° | 179.8° |
| C12 | C11 | N10 | N09 | 0.0° | 0.2° |
| C12 | C11 | C13 | H5 | 129.2° | 154.7° |
| C16 | C14 | C13 | C15 | 145.8° | 60.6° |
| C16 | C14 | C13 | C11 | 94.6° | 59.4° |
| C16 | C14 | C13 | H5 | 26.3° | 179.4° |
| C14 | C16 | C17 | H10 | 180.0° | 179.7° |
| C16 | C14 | C20 | H12 | 179.6° | 179.7° |
| C14 | C13 | C15 | C11 | 121.1° | 120.0° |
| C14 | C13 | C15 | H5 | 119.6° | 120.0° |
| C14 | C13 | C11 | H5 | 121.0° | 120.0° |
| C14 | C13 | C11 | N10 | 172.3° | 95.0° |
| C14 | C13 | C15 | H6 | 180.0° | 60.0° |
| C14 | C13 | C15 | H7 | 60.0° | 60.0° |
| C14 | C13 | C15 | H8 | 60.0° | 180.0° |
| C13 | C14 | C16 | H9 | 0.4° | 0.2° |
| C13 | C14 | C20 | H12 | 0.2° | 0.3° |
| C07 | N09 | N10 | C11 | 0.7° | 0.0° |
| C07 | N09 | N10 | H4 | 180.0° | 180.0° |
| N09 | C07 | C12 | H19 | 178.9° | 180.0° |
| C15 | C13 | C11 | H5 | 119.4° | 119.9° |
| C15 | C13 | C11 | N10 | 68.1° | 145.0° |
| C13 | C15 | H6 | H7 | 120.0° | 120.0° |
| C13 | C15 | H6 | H8 | 120.0° | 120.0° |
| C13 | C15 | H7 | H8 | 120.0° | 120.0° |
| C13 | C11 | N10 | N09 | 179.7° | 180.0° |
| C11 | C13 | C15 | H6 | 58.9° | 180.0° |
| C11 | C13 | C15 | H7 | 178.9° | 60.0° |
| C11 | C13 | C15 | H8 | 61.1° | 60.0° |
| C13 | C11 | C12 | H19 | 1.0° | 0.2° |
| C11 | N10 | N09 | H4 | 179.3° | 180.0° |
| N10 | C11 | C13 | H5 | 51.2° | 25.1° |
| N10 | C11 | C12 | H19 | 179.3° | 180.0° |
| H1 | C06 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | C15 | H6 | 60.5° | 60.0° |
| H5 | C13 | C15 | H7 | 59.6° | 180.0° |
| H5 | C13 | C15 | H8 | 179.5° | 60.0° |
| H6 | C15 | H7 | H8 | 119.9° | 119.9° |
| H9 | C16 | C17 | H10 | 0.0° | 0.0° |
| H11 | C19 | C20 | H12 | 0.3° | 0.0° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H16 | C08 | H17 | H18 | 120.0° | 120.0° |
