38O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| F22 | C21 | sing | 1.35Å | 1.35Å | |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| N5 | C6 | sing | 1.47Å | 1.49Å | |
| N5 | C8 | sing | 1.40Å | 1.43Å | |
| N19 | C18 | sing | 1.37Å | 1.38Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.47Å | 1.49Å | |
| C18 | C17 | doub | 1.40Å | 1.43Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C26 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.47Å | 1.50Å | |
| C12 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | C28 | sing | 1.41Å | 1.43Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N27 | sing | 1.38Å | 1.38Å | |
| C28 | N27 | sing | 1.34Å | 1.35Å | |
| C28 | O29 | doub | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N5 | 108.1° | 109.4° |
| C4 | C3 | N2 | 107.7° | 109.3° |
| C4 | C3 | H4 | 109.9° | 109.5° |
| C4 | C3 | H5 | 109.9° | 109.5° |
| C3 | C4 | H6 | 109.8° | 109.4° |
| C3 | C4 | H7 | 109.8° | 109.5° |
| C4 | N5 | C6 | 111.9° | 110.9° |
| C4 | N5 | C8 | 124.1° | 111.0° |
| N5 | C4 | H6 | 109.8° | 109.5° |
| N5 | C4 | H7 | 109.8° | 109.5° |
| C3 | N2 | C1 | 112.2° | 111.0° |
| C3 | N2 | C7 | 111.0° | 110.9° |
| N2 | C3 | H4 | 109.9° | 109.5° |
| N2 | C3 | H5 | 109.9° | 109.5° |
| F22 | C21 | C23 | 118.8° | 120.2° |
| F22 | C21 | C20 | 120.7° | 120.3° |
| C1 | N2 | C7 | 110.9° | 111.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C7 | C6 | 110.6° | 109.3° |
| N2 | C7 | H10 | 109.2° | 109.5° |
| N2 | C7 | H11 | 109.2° | 109.4° |
| C6 | N5 | C8 | 123.9° | 111.0° |
| N5 | C6 | C7 | 110.1° | 109.4° |
| N5 | C6 | H8 | 109.3° | 109.5° |
| N5 | C6 | H9 | 109.3° | 109.5° |
| N5 | C8 | C9 | 121.0° | 119.8° |
| N5 | C8 | C16 | 122.4° | 119.8° |
| N19 | C18 | C20 | 117.6° | 120.9° |
| N19 | C18 | C17 | 123.6° | 120.9° |
| C18 | N19 | H20 | 109.5° | 120.0° |
| C18 | N19 | H21 | 109.4° | 120.0° |
| C7 | C6 | H8 | 109.3° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C6 | C7 | H10 | 109.2° | 109.5° |
| C6 | C7 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 121.2° | 119.7° |
| C9 | C8 | C16 | 116.7° | 120.4° |
| C8 | C9 | H18 | 119.4° | 120.1° |
| C9 | C10 | N11 | 132.3° | 133.2° |
| C9 | C10 | C14 | 121.4° | 119.5° |
| C10 | C9 | H18 | 119.4° | 120.2° |
| C8 | C16 | C15 | 122.1° | 120.4° |
| C8 | C16 | H14 | 118.9° | 119.8° |
| C23 | C21 | C20 | 120.5° | 119.5° |
| C21 | C23 | C24 | 120.5° | 120.3° |
| C21 | C23 | H15 | 119.8° | 119.9° |
| C21 | C20 | C18 | 122.7° | 121.0° |
| C21 | C20 | C26 | 118.2° | 120.0° |
| C10 | N11 | C12 | 108.7° | 109.6° |
| N11 | C10 | C14 | 106.3° | 107.3° |
| N11 | C12 | C17 | 126.7° | 125.1° |
| N11 | C12 | N13 | 107.6° | 109.7° |
| C10 | C14 | C15 | 117.9° | 120.0° |
| C10 | C14 | N13 | 107.1° | 106.2° |
| C23 | C24 | C25 | 120.3° | 120.7° |
| C24 | C23 | H15 | 119.7° | 119.8° |
| C23 | C24 | H16 | 119.8° | 119.7° |
| C20 | C18 | C17 | 118.7° | 118.1° |
| C18 | C20 | C26 | 119.2° | 119.1° |
| C18 | C17 | C12 | 124.0° | 120.2° |
| C18 | C17 | C28 | 117.1° | 119.6° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C16 | C15 | H13 | 119.7° | 120.0° |
| C15 | C16 | H14 | 118.9° | 119.8° |
| C20 | C26 | C25 | 120.4° | 119.4° |
| C20 | C26 | N27 | 119.5° | 120.0° |
| C17 | C12 | N13 | 125.7° | 125.1° |
| C12 | C17 | C28 | 118.9° | 120.2° |
| C12 | N13 | C14 | 110.2° | 107.2° |
| C12 | N13 | H12 | 124.9° | 126.4° |
| C15 | C14 | N13 | 135.0° | 133.8° |
| C14 | C15 | H13 | 119.7° | 120.0° |
| C14 | N13 | H12 | 124.9° | 126.4° |
| C17 | C28 | N27 | 123.4° | 121.7° |
| C17 | C28 | O29 | 120.0° | 119.2° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | H16 | 119.8° | 119.6° |
| C24 | C25 | H22 | 119.9° | 120.0° |
| C25 | C26 | N27 | 120.1° | 120.7° |
| C26 | C25 | H22 | 120.0° | 119.9° |
| C26 | N27 | C28 | 122.1° | 121.6° |
| C26 | N27 | H23 | 119.0° | 119.2° |
| N27 | C28 | O29 | 116.6° | 119.2° |
| C28 | N27 | H23 | 119.0° | 119.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.6° |
| H20 | N19 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N5 | H6 | 119.8° | 119.9° |
| C3 | C4 | N5 | H7 | 119.8° | 120.0° |
| C4 | C3 | N2 | H4 | 119.7° | 120.0° |
| C4 | C3 | N2 | H5 | 119.7° | 120.0° |
| C4 | C3 | N2 | C1 | 172.1° | 176.8° |
| C4 | C3 | N2 | C7 | 63.2° | 59.3° |
| C3 | C4 | N5 | C6 | 59.9° | 59.4° |
| C3 | C4 | N5 | C8 | 122.1° | 176.8° |
| C4 | C3 | H4 | H5 | 120.8° | 120.1° |
| C3 | C4 | H6 | H7 | 120.7° | 120.0° |
| N5 | C4 | C3 | N2 | 62.5° | 58.4° |
| C4 | N5 | C6 | C8 | 178.0° | 123.8° |
| C4 | N5 | C6 | C7 | 55.0° | 59.4° |
| C4 | N5 | C8 | C9 | 19.8° | 179.8° |
| C4 | N5 | C8 | C16 | 159.5° | 0.0° |
| N5 | C4 | C3 | H4 | 177.8° | 178.4° |
| N5 | C4 | C3 | H5 | 57.3° | 61.5° |
| N5 | C4 | H6 | H7 | 120.6° | 120.1° |
| C4 | N5 | C6 | H8 | 175.2° | 60.7° |
| C4 | N5 | C6 | H9 | 65.0° | 179.3° |
| C3 | N2 | C1 | C7 | 124.8° | 123.7° |
| C3 | N2 | C7 | C6 | 58.7° | 59.4° |
| C3 | N2 | C1 | H1 | 180.0° | 60.0° |
| C3 | N2 | C1 | H2 | 60.0° | 180.0° |
| C3 | N2 | C1 | H3 | 60.0° | 60.1° |
| N2 | C3 | H4 | H5 | 120.8° | 120.0° |
| N2 | C3 | C4 | H6 | 177.7° | 178.4° |
| N2 | C3 | C4 | H7 | 57.3° | 61.6° |
| C3 | N2 | C7 | H10 | 178.9° | 60.6° |
| C3 | N2 | C7 | H11 | 61.5° | 179.3° |
| F22 | C21 | C23 | C20 | 179.9° | 180.0° |
| F22 | C21 | C23 | C24 | 179.9° | 179.9° |
| F22 | C21 | C20 | C18 | 0.2° | 0.0° |
| F22 | C21 | C20 | C26 | 179.9° | 179.9° |
| F22 | C21 | C23 | H15 | 0.1° | 0.1° |
| C1 | N2 | C7 | C6 | 175.8° | 176.8° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.1° |
| N2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | N2 | C3 | H4 | 52.4° | 56.9° |
| C1 | N2 | C3 | H5 | 68.2° | 63.2° |
| C1 | N2 | C7 | H10 | 55.6° | 63.2° |
| C1 | N2 | C7 | H11 | 64.0° | 56.9° |
| N2 | C7 | C6 | N5 | 53.1° | 58.5° |
| N2 | C7 | C6 | H10 | 120.2° | 120.0° |
| N2 | C7 | C6 | H11 | 120.2° | 119.9° |
| C7 | N2 | C1 | H1 | 55.2° | 63.7° |
| C7 | N2 | C1 | H2 | 175.2° | 56.3° |
| C7 | N2 | C1 | H3 | 64.8° | 176.2° |
| C7 | N2 | C3 | H4 | 177.1° | 179.3° |
| C7 | N2 | C3 | H5 | 56.6° | 60.7° |
| N2 | C7 | C6 | H8 | 173.2° | 61.6° |
| N2 | C7 | C6 | H9 | 67.0° | 178.4° |
| N2 | C7 | H10 | H11 | 119.5° | 120.0° |
| N5 | C6 | C7 | H8 | 120.1° | 120.0° |
| N5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C6 | N5 | C8 | C9 | 162.4° | 56.5° |
| C6 | N5 | C8 | C16 | 18.3° | 123.8° |
| C6 | N5 | C4 | H6 | 179.7° | 179.3° |
| C6 | N5 | C4 | H7 | 59.9° | 60.6° |
| N5 | C6 | H8 | H9 | 119.7° | 120.0° |
| N5 | C6 | C7 | H10 | 173.3° | 61.5° |
| N5 | C6 | C7 | H11 | 67.1° | 178.3° |
| C8 | N5 | C6 | C7 | 126.9° | 176.8° |
| N5 | C8 | C9 | C16 | 179.4° | 179.8° |
| N5 | C8 | C9 | C10 | 179.0° | 179.7° |
| N5 | C8 | C16 | C15 | 179.7° | 180.0° |
| C8 | N5 | C4 | H6 | 2.3° | 56.9° |
| C8 | N5 | C4 | H7 | 118.1° | 63.2° |
| C8 | N5 | C6 | H8 | 6.8° | 63.2° |
| C8 | N5 | C6 | H9 | 113.0° | 56.8° |
| N5 | C8 | C16 | H14 | 0.3° | 0.0° |
| N5 | C8 | C9 | H18 | 1.0° | 0.3° |
| N19 | C18 | C20 | C21 | 1.3° | 0.0° |
| N19 | C18 | C20 | C17 | 179.2° | 179.9° |
| N19 | C18 | C20 | C26 | 178.4° | 180.0° |
| N19 | C18 | C17 | C12 | 0.3° | 0.1° |
| N19 | C18 | C17 | C28 | 178.8° | 179.7° |
| C18 | N19 | H20 | H21 | 120.0° | 179.9° |
| C7 | C6 | H8 | H9 | 119.7° | 120.0° |
| C6 | C7 | H10 | H11 | 119.5° | 120.1° |
| C8 | C9 | C10 | H18 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 179.6° | 180.0° |
| C8 | C9 | C10 | C14 | 0.5° | 0.1° |
| C9 | C8 | C16 | C15 | 0.3° | 0.2° |
| C9 | C8 | C16 | H14 | 179.6° | 179.8° |
| C10 | C9 | C8 | C16 | 0.3° | 0.1° |
| C9 | C10 | N11 | C14 | 179.9° | 179.9° |
| C9 | C10 | N11 | C12 | 179.8° | 179.9° |
| C9 | C10 | C14 | C15 | 0.1° | 0.2° |
| C9 | C10 | C14 | N13 | 179.9° | 179.9° |
| C8 | C16 | C15 | H14 | 180.0° | 179.9° |
| C8 | C16 | C15 | C14 | 0.8° | 0.5° |
| C8 | C16 | C15 | H13 | 179.2° | 180.0° |
| C16 | C8 | C9 | H18 | 179.7° | 180.0° |
| C21 | C23 | C24 | H15 | 180.0° | 180.0° |
| C23 | C21 | C20 | C18 | 179.7° | 180.0° |
| C23 | C21 | C20 | C26 | 0.1° | 0.0° |
| C21 | C23 | C24 | C25 | 0.1° | 0.1° |
| C21 | C23 | C24 | H16 | 179.9° | 180.0° |
| C20 | C21 | C23 | C24 | 0.1° | 0.0° |
| C21 | C20 | C18 | C26 | 179.7° | 180.0° |
| C21 | C20 | C18 | C17 | 179.5° | 180.0° |
| C21 | C20 | C26 | C25 | 0.1° | 0.1° |
| C21 | C20 | C26 | N27 | 179.6° | 180.0° |
| C20 | C21 | C23 | H15 | 179.9° | 180.0° |
| C10 | N11 | C12 | C17 | 179.0° | 180.0° |
| C10 | N11 | C12 | N13 | 0.4° | 0.0° |
| N11 | C10 | C14 | C15 | 180.0° | 179.7° |
| N11 | C10 | C14 | N13 | 0.2° | 0.1° |
| N11 | C10 | C9 | H18 | 0.4° | 0.1° |
| C12 | N11 | C10 | C14 | 0.4° | 0.0° |
| N11 | C12 | C17 | C18 | 20.1° | 6.2° |
| N11 | C12 | C17 | N13 | 179.3° | 179.9° |
| N11 | C12 | N13 | C14 | 0.3° | 0.1° |
| N11 | C12 | C17 | C28 | 160.7° | 174.1° |
| N11 | C12 | N13 | H12 | 179.7° | 180.0° |
| C10 | C14 | C15 | C16 | 0.6° | 0.5° |
| C10 | C14 | N13 | C12 | 0.1° | 0.1° |
| C10 | C14 | C15 | N13 | 179.8° | 179.7° |
| C10 | C14 | N13 | H12 | 179.9° | 180.0° |
| C10 | C14 | C15 | H13 | 179.4° | 180.0° |
| C14 | C10 | C9 | H18 | 179.5° | 179.9° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H22 | 179.9° | 180.0° |
| C20 | C18 | C17 | C12 | 179.5° | 180.0° |
| C20 | C18 | C17 | C28 | 0.4° | 0.2° |
| C18 | C20 | C26 | C25 | 179.8° | 179.9° |
| C18 | C20 | C26 | N27 | 0.7° | 0.0° |
| C20 | C18 | N19 | H20 | 180.0° | 20.5° |
| C20 | C18 | N19 | H21 | 60.0° | 159.3° |
| C17 | C18 | C20 | C26 | 0.8° | 0.0° |
| C18 | C17 | C12 | C28 | 179.1° | 179.8° |
| C18 | C17 | C12 | N13 | 159.2° | 173.7° |
| C18 | C17 | C28 | N27 | 0.3° | 0.5° |
| C18 | C17 | C28 | O29 | 179.9° | 179.8° |
| C17 | C18 | N19 | H20 | 0.8° | 159.5° |
| C17 | C18 | N19 | H21 | 119.2° | 20.6° |
| C16 | C15 | C14 | H13 | 180.0° | 179.5° |
| C16 | C15 | C14 | N13 | 179.3° | 179.8° |
| C20 | C26 | C25 | C24 | 0.1° | 0.1° |
| C20 | C26 | C25 | N27 | 179.5° | 179.9° |
| C20 | C26 | N27 | C28 | 0.1° | 0.3° |
| C20 | C26 | C25 | H22 | 179.9° | 180.0° |
| C20 | C26 | N27 | H23 | 179.9° | 180.0° |
| C17 | C12 | N13 | C14 | 179.1° | 180.0° |
| C12 | C17 | C28 | N27 | 178.9° | 179.7° |
| C12 | C17 | C28 | O29 | 0.8° | 0.0° |
| C17 | C12 | N13 | H12 | 0.9° | 0.1° |
| C12 | N13 | C14 | C15 | 179.8° | 179.6° |
| C12 | N13 | C14 | H12 | 180.0° | 179.9° |
| N13 | C12 | C17 | C28 | 19.9° | 6.0° |
| C15 | C14 | N13 | H12 | 0.2° | 0.3° |
| C14 | C15 | C16 | H14 | 179.2° | 179.5° |
| N13 | C14 | C15 | H13 | 0.7° | 0.3° |
| C17 | C28 | N27 | C26 | 0.4° | 0.6° |
| C17 | C28 | N27 | O29 | 179.7° | 179.7° |
| C17 | C28 | N27 | H23 | 179.6° | 179.7° |
| C24 | C25 | C26 | H22 | 180.0° | 179.8° |
| C24 | C25 | C26 | N27 | 179.6° | 179.9° |
| C25 | C24 | C23 | H15 | 179.9° | 179.9° |
| C25 | C26 | N27 | C28 | 179.6° | 179.8° |
| C26 | C25 | C24 | H16 | 179.9° | 179.9° |
| C25 | C26 | N27 | H23 | 0.4° | 0.0° |
| C26 | N27 | C28 | H23 | 180.0° | 179.7° |
| C26 | N27 | C28 | O29 | 179.9° | 179.8° |
| N27 | C26 | C25 | H22 | 0.4° | 0.1° |
| O29 | C28 | N27 | H23 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H6 | 58.0° | 61.6° |
| H4 | C3 | C4 | H7 | 62.4° | 58.4° |
| H5 | C3 | C4 | H6 | 62.5° | 58.4° |
| H5 | C3 | C4 | H7 | 177.1° | 178.4° |
| H8 | C6 | C7 | H10 | 66.6° | 178.5° |
| H8 | C6 | C7 | H11 | 53.0° | 58.3° |
| H9 | C6 | C7 | H10 | 53.2° | 58.4° |
| H9 | C6 | C7 | H11 | 172.9° | 61.7° |
| H13 | C15 | C16 | H14 | 0.8° | 0.0° |
| H15 | C23 | C24 | H16 | 0.1° | 0.0° |
| H16 | C24 | C25 | H22 | 0.1° | 0.1° |
