6PM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N05 | sing | 1.47Å | 1.43Å | |
| N05 | C01 | sing | 1.35Å | 1.33Å | Aromatic |
| N05 | N04 | sing | 1.40Å | 1.29Å | Aromatic |
| C01 | C02 | doub | 1.37Å | 1.40Å | Aromatic |
| N04 | C03 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.42Å | Aromatic |
| C02 | C08 | sing | 1.48Å | 1.60Å | |
| C03 | C07 | sing | 1.51Å | 1.53Å | |
| C12 | C08 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.36Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.49Å | |
| C11 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C15 | sing | 1.53Å | 1.48Å | |
| C14 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.41Å | |
| C18 | O21 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.28Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| N09 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N05 | C01 | 123.8° | 125.9° |
| C06 | N05 | N04 | 125.1° | 125.9° |
| N05 | C06 | H2 | 109.5° | 109.5° |
| N05 | C06 | H3 | 109.5° | 109.4° |
| N05 | C06 | H4 | 109.5° | 109.5° |
| C01 | N05 | N04 | 111.1° | 108.3° |
| N05 | C01 | C02 | 106.5° | 107.6° |
| N05 | C01 | H1 | 126.8° | 126.2° |
| N05 | N04 | C03 | 110.7° | 108.6° |
| C01 | C02 | C03 | 105.3° | 107.5° |
| C01 | C02 | C08 | 127.1° | 126.2° |
| C02 | C01 | H1 | 126.7° | 126.3° |
| N04 | C03 | C02 | 106.4° | 108.1° |
| N04 | C03 | C07 | 127.1° | 126.0° |
| C03 | C02 | C08 | 127.6° | 126.2° |
| C02 | C03 | C07 | 126.5° | 125.9° |
| C02 | C08 | C12 | 125.2° | 126.3° |
| C02 | C08 | N09 | 126.2° | 126.4° |
| C03 | C07 | H5 | 109.5° | 109.5° |
| C03 | C07 | H6 | 109.5° | 109.4° |
| C03 | C07 | H7 | 109.5° | 109.5° |
| C08 | C12 | C11 | 103.6° | 107.8° |
| C12 | C08 | N09 | 108.7° | 107.3° |
| C08 | C12 | H20 | 128.2° | 126.1° |
| C12 | C11 | C13 | 126.3° | 125.7° |
| C12 | C11 | N10 | 106.9° | 108.6° |
| C11 | C12 | H20 | 128.2° | 126.1° |
| C08 | N09 | N10 | 108.8° | 107.7° |
| C08 | N09 | H8 | 125.6° | 126.1° |
| C17 | C16 | C14 | 119.3° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | H13 | 120.4° | 120.0° |
| C16 | C17 | H14 | 120.0° | 120.0° |
| C16 | C14 | C13 | 120.3° | 119.9° |
| C16 | C14 | C20 | 120.5° | 120.1° |
| C14 | C16 | H13 | 120.4° | 120.0° |
| C17 | C18 | O21 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.8° | 119.9° |
| C18 | C17 | H14 | 120.0° | 120.0° |
| C13 | C11 | N10 | 126.7° | 125.7° |
| C11 | C13 | C14 | 105.6° | 109.5° |
| C11 | C13 | C15 | 109.4° | 109.5° |
| C11 | C13 | H9 | 110.2° | 109.5° |
| C11 | N10 | N09 | 112.0° | 108.5° |
| C14 | C13 | C15 | 111.4° | 109.4° |
| C13 | C14 | C20 | 119.2° | 119.9° |
| C14 | C13 | H9 | 109.9° | 109.5° |
| C15 | C13 | H9 | 110.3° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C14 | C20 | C19 | 120.5° | 120.0° |
| C14 | C20 | H16 | 119.7° | 120.0° |
| C22 | O21 | C18 | 113.3° | 117.0° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| O21 | C22 | H19 | 109.5° | 109.5° |
| O21 | C18 | C19 | 119.5° | 120.1° |
| C18 | C19 | C20 | 119.0° | 119.9° |
| C18 | C19 | H15 | 120.5° | 120.1° |
| N10 | N09 | H8 | 125.6° | 126.1° |
| C20 | C19 | H15 | 120.5° | 120.0° |
| C19 | C20 | H16 | 119.7° | 120.0° |
| H2 | C06 | H3 | 109.5° | 109.4° |
| H2 | C06 | H4 | 109.4° | 109.5° |
| H3 | C06 | H4 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H5 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.4° | 109.4° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N05 | C01 | N04 | 179.6° | 179.7° |
| C06 | N05 | C01 | C02 | 179.8° | 180.0° |
| C06 | N05 | N04 | C03 | 180.0° | 180.0° |
| C06 | N05 | C01 | H1 | 0.2° | 0.3° |
| N05 | C06 | H2 | H3 | 120.0° | 119.9° |
| N05 | C06 | H2 | H4 | 120.0° | 120.0° |
| N05 | C06 | H3 | H4 | 120.0° | 120.0° |
| N05 | C01 | C02 | H1 | 180.0° | 179.7° |
| C01 | N05 | N04 | C03 | 0.4° | 0.3° |
| N05 | C01 | C02 | C03 | 0.0° | 0.2° |
| N05 | C01 | C02 | C08 | 179.5° | 179.8° |
| C01 | N05 | C06 | H2 | 179.6° | 90.1° |
| C01 | N05 | C06 | H3 | 59.5° | 150.0° |
| C01 | N05 | C06 | H4 | 60.5° | 30.0° |
| N04 | N05 | C01 | C02 | 0.3° | 0.3° |
| N05 | N04 | C03 | C02 | 0.4° | 0.2° |
| N05 | N04 | C03 | C07 | 179.8° | 179.8° |
| N04 | N05 | C01 | H1 | 179.8° | 179.9° |
| N04 | N05 | C06 | H2 | 0.0° | 89.5° |
| N04 | N05 | C06 | H3 | 120.0° | 30.4° |
| N04 | N05 | C06 | H4 | 120.0° | 150.4° |
| C01 | C02 | C03 | N04 | 0.2° | 0.0° |
| C01 | C02 | C03 | C08 | 179.5° | 180.0° |
| C01 | C02 | C03 | C07 | 180.0° | 180.0° |
| C01 | C02 | C08 | C12 | 22.0° | 40.0° |
| C01 | C02 | C08 | N09 | 157.4° | 140.0° |
| N04 | C03 | C02 | C07 | 179.8° | 180.0° |
| N04 | C03 | C02 | C08 | 179.7° | 180.0° |
| N04 | C03 | C07 | H5 | 0.0° | 89.9° |
| N04 | C03 | C07 | H6 | 120.0° | 30.0° |
| N04 | C03 | C07 | H7 | 120.0° | 150.0° |
| C03 | C02 | C08 | C12 | 158.6° | 140.0° |
| C03 | C02 | C08 | N09 | 22.0° | 39.9° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C02 | C03 | C07 | H5 | 179.7° | 90.1° |
| C02 | C03 | C07 | H6 | 60.3° | 150.0° |
| C02 | C03 | C07 | H7 | 59.7° | 30.0° |
| C08 | C02 | C03 | C07 | 0.5° | 0.0° |
| C02 | C08 | C12 | N09 | 179.4° | 179.9° |
| C02 | C08 | C12 | C11 | 179.6° | 179.7° |
| C02 | C08 | N09 | N10 | 179.6° | 179.9° |
| C08 | C02 | C01 | H1 | 0.5° | 0.0° |
| C02 | C08 | N09 | H8 | 0.4° | 0.3° |
| C02 | C08 | C12 | H20 | 0.4° | 0.0° |
| C03 | C07 | H5 | H6 | 120.0° | 119.9° |
| C03 | C07 | H5 | H7 | 120.0° | 120.1° |
| C03 | C07 | H6 | H7 | 120.0° | 120.1° |
| C08 | C12 | C11 | H20 | 180.0° | 179.7° |
| C08 | C12 | C11 | C13 | 179.9° | 180.0° |
| C08 | C12 | C11 | N10 | 0.0° | 0.4° |
| C12 | C08 | N09 | N10 | 0.2° | 0.0° |
| C12 | C08 | N09 | H8 | 179.8° | 179.8° |
| C11 | C12 | C08 | N09 | 0.2° | 0.2° |
| C12 | C11 | C13 | N10 | 179.8° | 179.5° |
| C12 | C11 | C13 | C14 | 61.3° | 84.5° |
| C12 | C11 | C13 | C15 | 178.7° | 35.4° |
| C12 | C11 | N10 | N09 | 0.1° | 0.4° |
| C12 | C11 | C13 | H9 | 57.3° | 155.5° |
| C08 | N09 | N10 | C11 | 0.2° | 0.3° |
| C08 | N09 | N10 | H8 | 180.0° | 179.7° |
| N09 | C08 | C12 | H20 | 179.8° | 180.0° |
| C17 | C16 | C14 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C14 | C13 | 179.2° | 180.0° |
| C17 | C16 | C14 | C20 | 0.7° | 0.0° |
| C16 | C17 | C18 | O21 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C14 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C14 | C13 | C11 | 142.2° | 120.0° |
| C16 | C14 | C13 | C20 | 178.5° | 179.9° |
| C16 | C14 | C13 | C15 | 99.2° | 120.0° |
| C16 | C14 | C20 | C19 | 0.5° | 0.1° |
| C16 | C14 | C13 | H9 | 23.4° | 0.0° |
| C14 | C16 | C17 | H14 | 179.7° | 179.9° |
| C16 | C14 | C20 | H16 | 179.5° | 180.0° |
| C17 | C18 | O21 | C22 | 22.8° | 180.0° |
| C17 | C18 | O21 | C19 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C18 | C17 | C16 | H13 | 179.7° | 179.7° |
| C17 | C18 | C19 | H15 | 179.5° | 180.0° |
| C11 | C13 | C14 | C15 | 118.7° | 120.0° |
| C11 | C13 | C14 | H9 | 118.8° | 120.0° |
| C11 | C13 | C15 | H9 | 121.3° | 120.1° |
| C11 | C13 | C14 | C20 | 36.3° | 59.9° |
| C13 | C11 | N10 | N09 | 179.8° | 180.0° |
| C11 | C13 | C15 | H10 | 180.0° | 59.9° |
| C11 | C13 | C15 | H11 | 60.0° | 180.0° |
| C11 | C13 | C15 | H12 | 60.0° | 60.0° |
| C13 | C11 | C12 | H20 | 0.1° | 0.3° |
| N10 | C11 | C13 | C14 | 118.5° | 95.0° |
| N10 | C11 | C13 | C15 | 1.5° | 145.0° |
| C11 | N10 | N09 | H8 | 179.8° | 180.0° |
| N10 | C11 | C13 | H9 | 122.9° | 25.0° |
| N10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C14 | C13 | C15 | H9 | 122.3° | 120.0° |
| C13 | C14 | C20 | C19 | 179.0° | 180.0° |
| C14 | C13 | C15 | H10 | 63.6° | 60.0° |
| C14 | C13 | C15 | H11 | 176.4° | 60.0° |
| C14 | C13 | C15 | H12 | 56.4° | 180.0° |
| C13 | C14 | C16 | H13 | 0.8° | 0.3° |
| C13 | C14 | C20 | H16 | 1.0° | 0.1° |
| C15 | C13 | C14 | C20 | 82.3° | 60.1° |
| C13 | C15 | H10 | H11 | 120.0° | 120.1° |
| C13 | C15 | H10 | H12 | 120.0° | 120.0° |
| C13 | C15 | H11 | H12 | 120.0° | 120.0° |
| C14 | C20 | C19 | C18 | 0.1° | 0.1° |
| C14 | C20 | C19 | H16 | 180.0° | 179.9° |
| C20 | C14 | C13 | H9 | 155.1° | 180.0° |
| C20 | C14 | C16 | H13 | 179.3° | 179.8° |
| C14 | C20 | C19 | H15 | 179.9° | 180.0° |
| C22 | O21 | C18 | C19 | 157.6° | 0.0° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H19 | 120.0° | 120.0° |
| O21 | C22 | H18 | H19 | 120.0° | 120.0° |
| O21 | C18 | C19 | C20 | 179.9° | 179.9° |
| O21 | C18 | C17 | H14 | 0.1° | 0.0° |
| O21 | C18 | C19 | H15 | 0.1° | 0.0° |
| C18 | O21 | C22 | H17 | 180.0° | 180.0° |
| C18 | O21 | C22 | H18 | 60.0° | 60.0° |
| C18 | O21 | C22 | H19 | 60.0° | 60.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | H14 | 179.7° | 180.0° |
| C18 | C19 | C20 | H16 | 179.9° | 180.0° |
| H2 | C06 | H3 | H4 | 120.0° | 120.0° |
| H5 | C07 | H6 | H7 | 120.0° | 120.0° |
| H9 | C13 | C15 | H10 | 58.7° | 180.0° |
| H9 | C13 | C15 | H11 | 61.3° | 59.9° |
| H9 | C13 | C15 | H12 | 178.7° | 60.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | C17 | H14 | 0.3° | 0.3° |
| H15 | C19 | C20 | H16 | 0.1° | 0.1° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
