9DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | N22 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| N22 | C19 | sing | 1.40Å | 1.42Å | |
| N22 | C23 | sing | 1.46Å | 1.50Å | |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | doub | 1.38Å | 1.51Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C18 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| N10 | C2 | sing | 1.39Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.48Å | Aromatic |
| O9 | C7 | doub | 1.21Å | 1.26Å | |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | O8 | sing | 1.35Å | 1.24Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 119.5° | 120.1° |
| C28 | C27 | C26 | 120.6° | 120.2° |
| C27 | C28 | H10 | 120.2° | 120.0° |
| C28 | C27 | H24 | 119.7° | 119.9° |
| C28 | C29 | C24 | 120.4° | 119.9° |
| C29 | C28 | H10 | 120.3° | 119.9° |
| C28 | C29 | H23 | 119.8° | 120.0° |
| C27 | C26 | C25 | 119.9° | 120.1° |
| C27 | C26 | H9 | 120.0° | 119.9° |
| C26 | C27 | H24 | 119.7° | 119.9° |
| C29 | C24 | C25 | 119.6° | 119.8° |
| C29 | C24 | N22 | 119.9° | 120.1° |
| C24 | C29 | H23 | 119.8° | 120.1° |
| C26 | C25 | C24 | 120.0° | 119.9° |
| C25 | C26 | H9 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.1° |
| C25 | C24 | N22 | 120.5° | 120.1° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C24 | N22 | C19 | 116.2° | 120.0° |
| C24 | N22 | C23 | 123.5° | 120.1° |
| C21 | C20 | C19 | 122.1° | 119.7° |
| C20 | C21 | C17 | 117.9° | 120.6° |
| C21 | C20 | H7 | 118.9° | 120.1° |
| C20 | C21 | H8 | 121.1° | 119.6° |
| C20 | C19 | N22 | 124.1° | 120.2° |
| C20 | C19 | C18 | 120.7° | 119.6° |
| C19 | C20 | H7 | 119.0° | 120.2° |
| C21 | C17 | C12 | 122.0° | 117.6° |
| C21 | C17 | C16 | 118.6° | 119.8° |
| C17 | C21 | H8 | 121.1° | 119.7° |
| C19 | N22 | C23 | 120.2° | 120.0° |
| N22 | C19 | C18 | 115.2° | 120.2° |
| N22 | C23 | H20 | 109.5° | 109.5° |
| N22 | C23 | H21 | 109.5° | 109.5° |
| N22 | C23 | H22 | 109.5° | 109.5° |
| C19 | C18 | C16 | 120.3° | 120.5° |
| C19 | C18 | H17 | 119.8° | 119.8° |
| C12 | C17 | C16 | 119.4° | 122.5° |
| C17 | C12 | C11 | 109.9° | 109.2° |
| C17 | C12 | C13 | 113.0° | 110.6° |
| C17 | C12 | H16 | 109.4° | 109.3° |
| C17 | C16 | C18 | 120.4° | 119.7° |
| C17 | C16 | C15 | 123.4° | 122.6° |
| C11 | C12 | C13 | 106.6° | 109.2° |
| C12 | C11 | N10 | 109.5° | 109.5° |
| C12 | C11 | H14 | 109.5° | 109.4° |
| C12 | C11 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.2° |
| C12 | C13 | C14 | 116.7° | 108.4° |
| C12 | C13 | H3 | 107.6° | 109.7° |
| C12 | C13 | H4 | 107.6° | 109.7° |
| C13 | C12 | H16 | 108.8° | 109.3° |
| C18 | C16 | C15 | 116.2° | 117.7° |
| C16 | C18 | H17 | 119.8° | 119.8° |
| C16 | C15 | C14 | 107.1° | 110.6° |
| C16 | C15 | H5 | 110.0° | 109.3° |
| C16 | C15 | H6 | 110.0° | 109.2° |
| C11 | N10 | C2 | 121.5° | 120.0° |
| C11 | N10 | H13 | 106.4° | 120.0° |
| N10 | C11 | H14 | 109.5° | 109.4° |
| N10 | C11 | H15 | 109.4° | 109.5° |
| N10 | C2 | C3 | 124.9° | 120.6° |
| N10 | C2 | C1 | 118.7° | 120.6° |
| C2 | N10 | H13 | 106.4° | 120.0° |
| C13 | C14 | C15 | 109.7° | 108.4° |
| C14 | C13 | H3 | 107.6° | 109.7° |
| C14 | C13 | H4 | 107.6° | 109.7° |
| C13 | C14 | H18 | 109.4° | 109.7° |
| C13 | C14 | H19 | 109.4° | 109.7° |
| C14 | C15 | H5 | 110.1° | 109.3° |
| C14 | C15 | H6 | 110.1° | 109.2° |
| C15 | C14 | H18 | 109.4° | 109.7° |
| C15 | C14 | H19 | 109.4° | 109.7° |
| C2 | C3 | N4 | 120.5° | 120.8° |
| C3 | C2 | C1 | 116.4° | 118.8° |
| C2 | C3 | H12 | 119.8° | 119.6° |
| C3 | N4 | C5 | 123.3° | 122.2° |
| N4 | C3 | H12 | 119.8° | 119.6° |
| C2 | C1 | C7 | 118.7° | 121.0° |
| C2 | C1 | C6 | 119.9° | 118.0° |
| O9 | C7 | C1 | 121.1° | 120.0° |
| O9 | C7 | O8 | 123.6° | 120.0° |
| N4 | C5 | C6 | 120.4° | 121.1° |
| N4 | C5 | H1 | 119.8° | 119.4° |
| C7 | C1 | C6 | 121.3° | 121.0° |
| C1 | C7 | O8 | 115.3° | 120.0° |
| C1 | C6 | C5 | 119.4° | 119.1° |
| C1 | C6 | H2 | 120.3° | 120.5° |
| C7 | O8 | H11 | 109.5° | 117.0° |
| C6 | C5 | H1 | 119.8° | 119.5° |
| C5 | C6 | H2 | 120.3° | 120.4° |
| H3 | C13 | H4 | 109.5° | 109.7° |
| H5 | C15 | H6 | 109.5° | 109.3° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.7° |
| H20 | C23 | H21 | 109.4° | 109.5° |
| H20 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H10 | 180.0° | 179.2° |
| C28 | C27 | C26 | H24 | 180.0° | 179.3° |
| C27 | C28 | C29 | C24 | 0.6° | 0.5° |
| C28 | C27 | C26 | C25 | 0.2° | 0.5° |
| C28 | C27 | C26 | H9 | 179.8° | 179.5° |
| C27 | C28 | C29 | H23 | 179.4° | 179.4° |
| C29 | C28 | C27 | C26 | 0.4° | 0.7° |
| C28 | C29 | C24 | H23 | 180.0° | 179.9° |
| C28 | C29 | C24 | C25 | 1.8° | 0.0° |
| C28 | C29 | C24 | N22 | 178.7° | 179.7° |
| C29 | C28 | C27 | H24 | 179.6° | 180.0° |
| C27 | C26 | C25 | H9 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 1.0° | 0.0° |
| C26 | C27 | C28 | H10 | 179.6° | 179.9° |
| C27 | C26 | C25 | H25 | 179.0° | 180.0° |
| C29 | C24 | C25 | C26 | 2.0° | 0.3° |
| C29 | C24 | C25 | N22 | 177.0° | 179.7° |
| C29 | C24 | N22 | C19 | 61.5° | 98.7° |
| C29 | C24 | N22 | C23 | 121.2° | 81.2° |
| C24 | C29 | C28 | H10 | 179.4° | 179.6° |
| C29 | C24 | C25 | H25 | 178.1° | 179.7° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | N22 | 178.9° | 179.9° |
| C25 | C26 | C27 | H24 | 179.8° | 179.7° |
| C25 | C24 | N22 | C19 | 115.4° | 81.6° |
| C25 | C24 | N22 | C23 | 61.8° | 98.4° |
| C24 | C25 | C26 | H9 | 179.0° | 180.0° |
| C25 | C24 | C29 | H23 | 178.3° | 179.9° |
| C24 | N22 | C19 | C20 | 5.5° | 177.0° |
| C24 | N22 | C19 | C23 | 177.4° | 179.9° |
| C24 | N22 | C19 | C18 | 175.4° | 3.1° |
| C24 | N22 | C23 | H20 | 180.0° | 89.9° |
| C24 | N22 | C23 | H21 | 60.0° | 150.0° |
| C24 | N22 | C23 | H22 | 60.0° | 30.1° |
| N22 | C24 | C29 | H23 | 1.3° | 0.4° |
| N22 | C24 | C25 | H25 | 1.1° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C20 | C21 | C17 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | N22 | 179.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C17 | C12 | 178.6° | 179.7° |
| C20 | C21 | C17 | C16 | 1.0° | 0.2° |
| C19 | C20 | C21 | C17 | 0.8° | 0.0° |
| C20 | C19 | N22 | C18 | 179.1° | 180.0° |
| C20 | C19 | N22 | C23 | 171.9° | 3.1° |
| C20 | C19 | C18 | C16 | 0.8° | 0.0° |
| C19 | C20 | C21 | H8 | 179.2° | 179.9° |
| C20 | C19 | C18 | H17 | 179.2° | 179.9° |
| C21 | C17 | C12 | C16 | 177.6° | 180.0° |
| C21 | C17 | C12 | C11 | 64.1° | 41.9° |
| C21 | C17 | C12 | C13 | 177.0° | 162.1° |
| C21 | C17 | C16 | C18 | 0.3° | 0.4° |
| C21 | C17 | C16 | C15 | 179.0° | 179.2° |
| C17 | C21 | C20 | H7 | 179.2° | 180.0° |
| C21 | C17 | C12 | H16 | 55.6° | 77.6° |
| N22 | C19 | C18 | C16 | 178.3° | 180.0° |
| N22 | C19 | C20 | H7 | 1.0° | 0.2° |
| N22 | C19 | C18 | H17 | 1.7° | 0.1° |
| C19 | N22 | C23 | H20 | 2.8° | 90.0° |
| C19 | N22 | C23 | H21 | 122.8° | 30.0° |
| C19 | N22 | C23 | H22 | 117.1° | 150.0° |
| C23 | N22 | C19 | C18 | 7.2° | 176.9° |
| N22 | C23 | H20 | H21 | 120.0° | 120.0° |
| N22 | C23 | H20 | H22 | 120.0° | 120.0° |
| N22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C19 | C18 | C16 | C17 | 0.6° | 0.3° |
| C19 | C18 | C16 | H17 | 180.0° | 179.9° |
| C19 | C18 | C16 | C15 | 180.0° | 179.3° |
| C18 | C19 | C20 | H7 | 179.9° | 179.9° |
| C17 | C12 | C11 | C13 | 122.8° | 121.0° |
| C17 | C12 | C11 | H16 | 119.9° | 119.5° |
| C17 | C12 | C13 | H16 | 121.7° | 120.3° |
| C12 | C17 | C16 | C18 | 178.0° | 179.6° |
| C12 | C17 | C16 | C15 | 1.3° | 0.8° |
| C17 | C12 | C11 | N10 | 174.2° | 173.7° |
| C17 | C12 | C13 | C14 | 29.3° | 51.2° |
| C17 | C12 | C13 | H3 | 91.7° | 68.5° |
| C17 | C12 | C13 | H4 | 150.4° | 171.0° |
| C12 | C17 | C21 | H8 | 1.4° | 0.2° |
| C17 | C12 | C11 | H14 | 54.2° | 53.7° |
| C17 | C12 | C11 | H15 | 65.8° | 66.3° |
| C16 | C17 | C12 | C11 | 118.3° | 138.2° |
| C16 | C17 | C12 | C13 | 0.6° | 18.0° |
| C17 | C16 | C18 | C15 | 179.4° | 179.6° |
| C17 | C16 | C15 | C14 | 31.0° | 17.8° |
| C17 | C16 | C15 | H5 | 150.6° | 138.1° |
| C17 | C16 | C15 | H6 | 88.6° | 102.5° |
| C16 | C17 | C21 | H8 | 179.0° | 179.8° |
| C16 | C17 | C12 | H16 | 122.0° | 102.4° |
| C17 | C16 | C18 | H17 | 179.4° | 179.6° |
| C11 | C12 | C13 | H16 | 117.5° | 119.5° |
| C12 | C11 | N10 | H14 | 120.0° | 119.9° |
| C12 | C11 | N10 | H15 | 120.0° | 120.1° |
| C12 | C11 | N10 | C2 | 178.6° | 174.6° |
| C11 | C12 | C13 | C14 | 150.2° | 171.5° |
| C11 | C12 | C13 | H3 | 29.1° | 51.7° |
| C11 | C12 | C13 | H4 | 88.8° | 68.8° |
| C12 | C11 | N10 | H13 | 56.9° | 5.3° |
| C12 | C11 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C11 | N10 | 51.4° | 65.3° |
| C12 | C13 | C14 | H3 | 121.0° | 119.8° |
| C12 | C13 | C14 | H4 | 121.0° | 119.7° |
| C12 | C13 | C14 | C15 | 61.7° | 69.9° |
| C12 | C13 | H3 | H4 | 116.7° | 120.5° |
| C13 | C12 | C11 | H14 | 68.6° | 174.8° |
| C13 | C12 | C11 | H15 | 171.4° | 54.7° |
| C12 | C13 | C14 | H18 | 178.3° | 170.3° |
| C12 | C13 | C14 | H19 | 58.3° | 49.8° |
| C18 | C16 | C15 | C14 | 148.3° | 162.7° |
| C18 | C16 | C15 | H5 | 28.7° | 42.4° |
| C18 | C16 | C15 | H6 | 92.0° | 77.1° |
| C16 | C15 | C14 | C13 | 57.9° | 51.0° |
| C16 | C15 | C14 | H5 | 119.6° | 120.3° |
| C16 | C15 | C14 | H6 | 119.6° | 120.2° |
| C16 | C15 | H5 | H6 | 121.1° | 119.4° |
| C15 | C16 | C18 | H17 | 0.0° | 0.8° |
| C16 | C15 | C14 | H18 | 177.9° | 170.8° |
| C16 | C15 | C14 | H19 | 62.1° | 68.7° |
| C11 | N10 | C2 | H13 | 121.7° | 179.9° |
| C11 | N10 | C2 | C3 | 11.6° | 5.2° |
| C11 | N10 | C2 | C1 | 170.6° | 175.5° |
| N10 | C11 | H14 | H15 | 120.0° | 120.0° |
| N10 | C11 | C12 | H16 | 65.9° | 54.2° |
| N10 | C2 | C3 | C1 | 177.9° | 179.3° |
| N10 | C2 | C3 | N4 | 179.3° | 180.0° |
| N10 | C2 | C1 | C7 | 2.1° | 0.2° |
| N10 | C2 | C1 | C6 | 179.4° | 179.7° |
| N10 | C2 | C3 | H12 | 0.7° | 0.8° |
| C2 | N10 | C11 | H14 | 61.4° | 65.4° |
| C2 | N10 | C11 | H15 | 58.6° | 54.6° |
| C13 | C14 | C15 | H18 | 120.0° | 119.8° |
| C13 | C14 | C15 | H19 | 120.0° | 119.7° |
| C14 | C13 | H3 | H4 | 116.7° | 120.5° |
| C13 | C14 | C15 | H5 | 177.5° | 171.3° |
| C13 | C14 | C15 | H6 | 61.8° | 69.2° |
| C14 | C13 | C12 | H16 | 92.4° | 69.1° |
| C13 | C14 | H18 | H19 | 119.9° | 120.5° |
| C15 | C14 | C13 | H3 | 59.4° | 49.8° |
| C15 | C14 | C13 | H4 | 177.3° | 170.4° |
| C14 | C15 | H5 | H6 | 121.1° | 119.5° |
| C15 | C14 | H18 | H19 | 119.9° | 120.5° |
| C2 | C3 | N4 | H12 | 180.0° | 179.2° |
| C2 | C3 | N4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | C7 | 179.9° | 179.5° |
| C3 | C2 | C1 | C6 | 2.6° | 0.4° |
| C3 | C2 | N10 | H13 | 110.1° | 174.9° |
| N4 | C3 | C2 | C1 | 2.8° | 0.8° |
| C3 | N4 | C5 | C6 | 2.2° | 0.1° |
| C3 | N4 | C5 | H1 | 177.7° | 179.7° |
| C2 | C1 | C7 | O9 | 20.1° | 6.9° |
| C2 | C1 | C7 | C6 | 177.2° | 179.9° |
| C2 | C1 | C7 | O8 | 161.3° | 173.2° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | H12 | 177.2° | 179.9° |
| C1 | C2 | N10 | H13 | 67.8° | 4.4° |
| O9 | C7 | C1 | O8 | 178.5° | 179.9° |
| O9 | C7 | C1 | C6 | 157.1° | 173.3° |
| O9 | C7 | O8 | H11 | 0.0° | 0.1° |
| N4 | C5 | C6 | C1 | 2.4° | 0.3° |
| N4 | C5 | C6 | H1 | 180.0° | 179.8° |
| N4 | C5 | C6 | H2 | 177.6° | 179.8° |
| C5 | N4 | C3 | H12 | 179.5° | 179.8° |
| C7 | C1 | C6 | C5 | 177.3° | 179.9° |
| C7 | C1 | C6 | H2 | 2.7° | 0.1° |
| C1 | C7 | O8 | H11 | 178.5° | 180.0° |
| C6 | C1 | C7 | O8 | 21.4° | 6.7° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | H1 | 177.6° | 180.0° |
| H1 | C5 | C6 | H2 | 2.4° | 0.0° |
| H3 | C13 | C12 | H16 | 146.6° | 171.2° |
| H3 | C13 | C14 | H18 | 60.7° | 69.9° |
| H3 | C13 | C14 | H19 | 179.3° | 169.6° |
| H4 | C13 | C12 | H16 | 28.7° | 50.6° |
| H4 | C13 | C14 | H18 | 57.3° | 50.6° |
| H4 | C13 | C14 | H19 | 62.7° | 69.9° |
| H5 | C15 | C14 | H18 | 62.5° | 68.9° |
| H5 | C15 | C14 | H19 | 57.5° | 51.6° |
| H6 | C15 | C14 | H18 | 58.3° | 50.6° |
| H6 | C15 | C14 | H19 | 178.2° | 171.1° |
| H7 | C20 | C21 | H8 | 0.8° | 0.1° |
| H9 | C26 | C27 | H24 | 0.2° | 0.3° |
| H9 | C26 | C25 | H25 | 0.9° | 0.1° |
| H10 | C28 | C29 | H23 | 0.6° | 0.2° |
| H10 | C28 | C27 | H24 | 0.4° | 0.8° |
| H13 | N10 | C11 | H14 | 176.9° | 114.6° |
| H13 | N10 | C11 | H15 | 63.1° | 125.4° |
| H14 | C11 | C12 | H16 | 174.0° | 65.7° |
| H15 | C11 | C12 | H16 | 54.0° | 174.2° |
| H20 | C23 | H21 | H22 | 119.9° | 120.0° |
