27D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N | sing | 1.32Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C06 | doub | 1.32Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C08 | sing | 1.51Å | 1.56Å | |
| C08 | O | doub | 1.21Å | 1.23Å | |
| C08 | N01 | sing | 1.35Å | 1.48Å | |
| C09 | N01 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.34Å | 1.46Å | Aromatic |
| N01 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.47Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C | F | sing | 1.35Å | 1.30Å | |
| C | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.42Å | |
| N05 | C21 | sing | 1.38Å | 1.42Å | |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C22 | sing | 1.47Å | 1.42Å | Aromatic |
| C17 | N02 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | N04 | sing | 1.33Å | 1.35Å | Aromatic |
| N02 | C19 | sing | 1.37Å | 1.41Å | Aromatic |
| N02 | C18 | sing | 1.46Å | 1.46Å | |
| C19 | N03 | doub | 1.33Å | 1.35Å | Aromatic |
| N04 | C20 | doub | 1.32Å | 1.37Å | Aromatic |
| N03 | C20 | sing | 1.32Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N05 | H18 | sing | 0.97Å | 1.00Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.9° | 119.6° |
| C01 | C02 | N | 119.1° | 119.6° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C03 | C04 | 120.3° | 119.2° |
| C03 | C02 | N | 120.0° | 120.8° |
| C02 | C03 | H4 | 119.8° | 120.4° |
| C03 | C04 | C05 | 119.8° | 118.5° |
| C04 | C03 | H4 | 119.9° | 120.4° |
| C03 | C04 | H5 | 120.1° | 120.8° |
| C02 | N | C06 | 119.2° | 121.7° |
| C04 | C05 | C06 | 119.3° | 119.1° |
| C05 | C04 | H5 | 120.1° | 120.7° |
| C04 | C05 | H6 | 120.4° | 120.5° |
| N | C06 | C05 | 121.4° | 120.7° |
| N | C06 | C07 | 118.3° | 119.6° |
| C05 | C06 | C07 | 120.2° | 119.6° |
| C06 | C05 | H6 | 120.3° | 120.4° |
| C06 | C07 | C08 | 115.0° | 109.5° |
| C06 | C07 | H7 | 108.1° | 109.4° |
| C06 | C07 | H8 | 108.1° | 109.5° |
| C07 | C08 | O | 121.5° | 120.0° |
| C07 | C08 | N01 | 118.6° | 120.0° |
| C08 | C07 | H7 | 108.1° | 109.5° |
| C08 | C07 | H8 | 108.0° | 109.5° |
| O | C08 | N01 | 119.9° | 120.0° |
| C08 | N01 | C09 | 126.0° | 125.2° |
| C08 | N01 | C12 | 124.3° | 125.2° |
| N01 | C09 | C10 | 107.4° | 109.9° |
| C09 | N01 | C12 | 109.5° | 109.7° |
| N01 | C09 | H9 | 126.3° | 125.1° |
| C09 | C10 | C11 | 107.4° | 107.2° |
| C10 | C09 | H9 | 126.3° | 125.0° |
| C09 | C10 | H10 | 126.3° | 126.4° |
| N01 | C12 | C11 | 107.0° | 107.1° |
| N01 | C12 | C13 | 132.2° | 133.2° |
| C10 | C11 | C12 | 108.5° | 106.2° |
| C10 | C11 | C | 131.8° | 133.8° |
| C11 | C10 | H10 | 126.3° | 126.4° |
| C11 | C12 | C13 | 120.5° | 119.7° |
| C12 | C11 | C | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.1° |
| C12 | C13 | H11 | 120.4° | 119.9° |
| C11 | C | F | 117.6° | 120.3° |
| C11 | C | C15 | 120.5° | 119.5° |
| C13 | C14 | C15 | 121.3° | 120.5° |
| C14 | C13 | H11 | 120.4° | 119.9° |
| C13 | C14 | H12 | 119.3° | 119.7° |
| F | C | C15 | 121.9° | 120.2° |
| C | C15 | C14 | 118.6° | 120.1° |
| C | C15 | C16 | 123.0° | 120.0° |
| C14 | C15 | C16 | 118.2° | 119.9° |
| C15 | C14 | H12 | 119.3° | 119.8° |
| C15 | C16 | C17 | 121.0° | 126.7° |
| C15 | C16 | C22 | 132.0° | 126.7° |
| N05 | C21 | C22 | 121.3° | 120.8° |
| N05 | C21 | N04 | 118.7° | 120.8° |
| C21 | N05 | H18 | 109.5° | 120.0° |
| C21 | N05 | H19 | 109.5° | 120.0° |
| C17 | C16 | C22 | 106.8° | 106.6° |
| C16 | C17 | N02 | 109.1° | 109.6° |
| C16 | C17 | H13 | 125.5° | 125.2° |
| C16 | C22 | C21 | 134.1° | 135.1° |
| C16 | C22 | C19 | 107.7° | 106.2° |
| C17 | N02 | C19 | 107.7° | 110.3° |
| C17 | N02 | C18 | 126.0° | 124.9° |
| N02 | C17 | H13 | 125.4° | 125.2° |
| C21 | C22 | C19 | 118.1° | 118.7° |
| C22 | C21 | N04 | 120.0° | 118.3° |
| C22 | C19 | N02 | 108.6° | 107.4° |
| C22 | C19 | N03 | 121.3° | 118.6° |
| C21 | N04 | C20 | 121.2° | 121.0° |
| C19 | N02 | C18 | 126.2° | 124.8° |
| N02 | C19 | N03 | 130.1° | 134.1° |
| N02 | C18 | H14 | 109.5° | 109.5° |
| N02 | C18 | H15 | 109.5° | 109.5° |
| N02 | C18 | H16 | 109.5° | 109.5° |
| C19 | N03 | C20 | 120.1° | 120.7° |
| N04 | C20 | N03 | 119.3° | 122.7° |
| N04 | C20 | H17 | 120.4° | 118.7° |
| N03 | C20 | H17 | 120.3° | 118.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H18 | N05 | H19 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N | 179.3° | 179.8° |
| C01 | C02 | C03 | C04 | 179.8° | 179.9° |
| C01 | C02 | N | C06 | 179.7° | 179.8° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.2° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C02 | N | C06 | 1.0° | 0.5° |
| C03 | C02 | C01 | H1 | 179.3° | 89.8° |
| C03 | C02 | C01 | H2 | 59.3° | 30.2° |
| C03 | C02 | C01 | H3 | 60.7° | 150.2° |
| C02 | C03 | C04 | H5 | 179.6° | 180.0° |
| C04 | C03 | C02 | N | 0.6° | 0.2° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | H6 | 179.2° | 179.9° |
| C02 | N | C06 | C05 | 1.4° | 0.5° |
| C02 | N | C06 | C07 | 179.6° | 179.8° |
| N | C02 | C01 | H1 | 0.0° | 90.0° |
| N | C02 | C01 | H2 | 120.0° | 150.0° |
| N | C02 | C01 | H3 | 120.0° | 30.0° |
| N | C02 | C03 | H4 | 179.5° | 179.8° |
| C04 | C05 | C06 | N | 1.3° | 0.3° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 179.5° | 179.9° |
| C05 | C04 | C03 | H4 | 179.6° | 180.0° |
| N | C06 | C05 | C07 | 178.2° | 179.7° |
| N | C06 | C07 | C08 | 112.3° | 54.7° |
| N | C06 | C05 | H6 | 178.7° | 179.8° |
| N | C06 | C07 | H7 | 126.9° | 65.3° |
| N | C06 | C07 | H8 | 8.5° | 174.7° |
| C05 | C06 | C07 | C08 | 69.5° | 125.0° |
| C06 | C05 | C04 | H5 | 179.3° | 180.0° |
| C05 | C06 | C07 | H7 | 51.4° | 115.0° |
| C05 | C06 | C07 | H8 | 169.7° | 4.9° |
| C06 | C07 | C08 | H7 | 120.8° | 120.0° |
| C06 | C07 | C08 | H8 | 120.8° | 120.0° |
| C06 | C07 | C08 | O | 97.5° | 0.0° |
| C06 | C07 | C08 | N01 | 83.3° | 180.0° |
| C07 | C06 | C05 | H6 | 0.5° | 0.1° |
| C06 | C07 | H7 | H8 | 117.5° | 120.0° |
| C07 | C08 | O | N01 | 179.3° | 180.0° |
| C07 | C08 | N01 | C09 | 1.2° | 0.3° |
| C07 | C08 | N01 | C12 | 175.0° | 180.0° |
| C08 | C07 | H7 | H8 | 117.4° | 120.1° |
| O | C08 | N01 | C09 | 178.1° | 179.7° |
| O | C08 | N01 | C12 | 4.3° | 0.0° |
| O | C08 | C07 | H7 | 23.4° | 120.0° |
| O | C08 | C07 | H8 | 141.7° | 120.0° |
| C08 | N01 | C09 | C12 | 174.6° | 179.7° |
| C08 | N01 | C09 | C10 | 170.5° | 180.0° |
| C08 | N01 | C12 | C11 | 170.1° | 179.9° |
| C08 | N01 | C12 | C13 | 3.7° | 0.1° |
| N01 | C08 | C07 | H7 | 155.9° | 60.0° |
| N01 | C08 | C07 | H8 | 37.5° | 60.0° |
| C08 | N01 | C09 | H9 | 9.5° | 0.1° |
| N01 | C09 | C10 | H9 | 180.0° | 179.9° |
| N01 | C09 | C10 | C11 | 2.0° | 0.0° |
| C09 | N01 | C12 | C11 | 4.5° | 0.4° |
| C09 | N01 | C12 | C13 | 178.4° | 179.8° |
| N01 | C09 | C10 | H10 | 177.9° | 180.0° |
| C10 | C09 | N01 | C12 | 4.1° | 0.2° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.3° |
| C09 | C10 | C11 | C | 179.8° | 179.9° |
| N01 | C12 | C11 | C10 | 3.2° | 0.4° |
| N01 | C12 | C11 | C13 | 174.7° | 179.8° |
| N01 | C12 | C11 | C | 177.3° | 179.8° |
| N01 | C12 | C13 | C14 | 175.9° | 180.0° |
| C12 | N01 | C09 | H9 | 175.9° | 179.7° |
| N01 | C12 | C13 | H11 | 4.1° | 0.1° |
| C10 | C11 | C12 | C | 179.5° | 179.8° |
| C10 | C11 | C12 | C13 | 177.9° | 179.7° |
| C10 | C11 | C | F | 0.5° | 0.0° |
| C10 | C11 | C | C15 | 179.1° | 179.2° |
| C11 | C10 | C09 | H9 | 177.9° | 179.9° |
| C11 | C12 | C13 | C14 | 2.7° | 0.2° |
| C12 | C11 | C | F | 178.9° | 179.7° |
| C12 | C11 | C | C15 | 0.3° | 0.6° |
| C12 | C11 | C10 | H10 | 179.3° | 179.7° |
| C11 | C12 | C13 | H11 | 177.3° | 179.8° |
| C13 | C12 | C11 | C | 2.6° | 0.1° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H12 | 179.9° | 179.9° |
| C11 | C | F | C15 | 178.6° | 179.2° |
| C11 | C | C15 | C14 | 3.0° | 0.8° |
| C11 | C | C15 | C16 | 177.4° | 179.7° |
| C | C11 | C10 | H10 | 0.2° | 0.0° |
| C13 | C14 | C15 | C | 2.9° | 0.5° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 177.6° | 180.0° |
| F | C | C15 | C14 | 178.5° | 179.9° |
| F | C | C15 | C16 | 4.1° | 0.6° |
| C | C15 | C14 | C16 | 174.7° | 179.5° |
| C | C15 | C16 | C17 | 58.9° | 114.5° |
| C | C15 | C16 | C22 | 126.1° | 65.1° |
| C | C15 | C14 | H12 | 177.1° | 179.6° |
| C14 | C15 | C16 | C17 | 115.5° | 65.0° |
| C14 | C15 | C16 | C22 | 59.5° | 115.4° |
| C15 | C14 | C13 | H11 | 179.9° | 180.0° |
| C15 | C16 | C17 | C22 | 176.1° | 179.7° |
| C15 | C16 | C17 | N02 | 177.7° | 179.9° |
| C15 | C16 | C22 | C21 | 4.1° | 0.9° |
| C15 | C16 | C22 | C19 | 177.0° | 179.9° |
| C16 | C15 | C14 | H12 | 2.4° | 0.1° |
| C15 | C16 | C17 | H13 | 2.3° | 0.1° |
| N05 | C21 | C22 | C16 | 0.7° | 0.8° |
| N05 | C21 | C22 | N04 | 179.7° | 179.7° |
| N05 | C21 | C22 | C19 | 179.6° | 179.7° |
| N05 | C21 | N04 | C20 | 179.7° | 180.0° |
| C21 | N05 | H18 | H19 | 120.0° | 179.9° |
| C16 | C17 | N02 | H13 | 180.0° | 180.0° |
| C17 | C16 | C22 | C21 | 179.6° | 179.5° |
| C17 | C16 | C22 | C19 | 1.5° | 0.5° |
| C16 | C17 | N02 | C19 | 1.0° | 0.0° |
| C16 | C17 | N02 | C18 | 179.3° | 180.0° |
| C22 | C16 | C17 | N02 | 1.5° | 0.3° |
| C16 | C22 | C21 | C19 | 178.8° | 178.9° |
| C16 | C22 | C21 | N04 | 178.9° | 179.5° |
| C16 | C22 | C19 | N02 | 0.9° | 0.5° |
| C16 | C22 | C19 | N03 | 179.2° | 179.8° |
| C22 | C16 | C17 | H13 | 178.5° | 179.7° |
| C17 | N02 | C19 | C22 | 0.1° | 0.3° |
| C17 | N02 | C19 | C18 | 179.7° | 180.0° |
| C17 | N02 | C19 | N03 | 179.8° | 179.9° |
| C17 | N02 | C18 | H14 | 180.0° | 90.0° |
| C17 | N02 | C18 | H15 | 60.0° | 150.0° |
| C17 | N02 | C18 | H16 | 60.0° | 30.0° |
| C21 | C22 | C19 | N02 | 180.0° | 179.7° |
| C21 | C22 | C19 | N03 | 0.1° | 0.6° |
| C22 | C21 | N04 | C20 | 0.0° | 0.3° |
| C22 | C21 | N05 | H18 | 179.6° | 179.7° |
| C22 | C21 | N05 | H19 | 59.7° | 0.4° |
| C19 | C22 | C21 | N04 | 0.1° | 0.6° |
| C22 | C19 | N02 | N03 | 179.9° | 179.6° |
| C22 | C19 | N02 | C18 | 179.8° | 179.7° |
| C22 | C19 | N03 | C20 | 0.1° | 0.3° |
| C21 | N04 | C20 | N03 | 0.1° | 0.0° |
| C21 | N04 | C20 | H17 | 179.9° | 180.0° |
| N04 | C21 | N05 | H18 | 0.0° | 0.1° |
| N04 | C21 | N05 | H19 | 120.0° | 180.0° |
| N02 | C19 | N03 | C20 | 179.9° | 180.0° |
| C19 | N02 | C17 | H13 | 179.0° | 180.0° |
| C19 | N02 | C18 | H14 | 0.3° | 90.0° |
| C19 | N02 | C18 | H15 | 119.7° | 30.0° |
| C19 | N02 | C18 | H16 | 120.3° | 150.0° |
| C18 | N02 | C19 | N03 | 0.1° | 0.0° |
| C18 | N02 | C17 | H13 | 0.8° | 0.0° |
| N02 | C18 | H14 | H15 | 120.0° | 120.0° |
| N02 | C18 | H14 | H16 | 120.0° | 120.0° |
| N02 | C18 | H15 | H16 | 120.0° | 120.0° |
| C19 | N03 | C20 | N04 | 0.0° | 0.0° |
| C19 | N03 | C20 | H17 | 180.0° | 180.0° |
| N04 | C20 | N03 | H17 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | C04 | H5 | 0.4° | 0.1° |
| H5 | C04 | C05 | H6 | 0.7° | 0.0° |
| H9 | C09 | C10 | H10 | 2.1° | 0.1° |
| H11 | C13 | C14 | H12 | 0.2° | 0.0° |
| H14 | C18 | H15 | H16 | 120.0° | 119.9° |
