6IZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.37Å | Aromatic |
| C23 | N22 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | N29 | sing | 1.35Å | 1.34Å | Aromatic |
| C21 | N29 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.54Å | 1.55Å | |
| C12 | O13 | sing | 1.44Å | 1.44Å | |
| C11 | C14 | sing | 1.54Å | 1.56Å | |
| C11 | C2 | sing | 1.51Å | 1.50Å | |
| O13 | C14 | sing | 1.44Å | 1.43Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C10 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.35Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| N22 | H8 | sing | 0.97Å | 1.00Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 119.9° | 120.5° |
| C25 | C24 | C23 | 120.8° | 119.7° |
| C25 | C24 | H9 | 119.6° | 120.2° |
| C24 | C25 | H17 | 120.0° | 119.8° |
| C25 | C26 | C27 | 120.4° | 120.6° |
| C26 | C25 | H17 | 120.0° | 119.7° |
| C25 | C26 | H18 | 119.8° | 119.7° |
| C24 | C23 | N22 | 133.7° | 133.9° |
| C24 | C23 | C28 | 119.1° | 119.9° |
| C23 | C24 | H9 | 119.6° | 120.1° |
| C26 | C27 | C28 | 119.7° | 119.9° |
| C26 | C27 | H10 | 120.1° | 120.1° |
| C27 | C26 | H18 | 119.8° | 119.7° |
| N22 | C23 | C28 | 107.2° | 106.2° |
| C23 | N22 | C21 | 106.3° | 107.2° |
| C23 | N22 | H8 | 126.8° | 126.4° |
| C23 | C28 | C27 | 120.0° | 119.4° |
| C23 | C28 | N29 | 106.2° | 107.2° |
| N22 | C21 | N29 | 109.9° | 109.8° |
| N22 | C21 | C18 | 126.6° | 125.1° |
| C21 | N22 | H8 | 126.9° | 126.4° |
| C27 | C28 | N29 | 133.8° | 133.5° |
| C28 | C27 | H10 | 120.1° | 120.0° |
| C28 | N29 | C21 | 110.3° | 109.7° |
| N29 | C21 | C18 | 123.4° | 125.1° |
| C21 | C18 | C19 | 121.8° | 120.1° |
| C21 | C18 | C17 | 118.6° | 120.2° |
| C18 | C19 | C20 | 120.1° | 119.8° |
| C19 | C18 | C17 | 119.6° | 119.7° |
| C18 | C19 | H7 | 120.0° | 120.1° |
| C19 | C20 | C15 | 119.9° | 120.1° |
| C20 | C19 | H7 | 120.0° | 120.0° |
| C19 | C20 | H16 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.8° | 119.9° |
| C18 | C17 | H6 | 120.1° | 120.1° |
| C20 | C15 | C16 | 119.5° | 120.3° |
| C20 | C15 | C11 | 123.3° | 119.8° |
| C15 | C20 | H16 | 120.1° | 119.9° |
| C17 | C16 | C15 | 121.1° | 120.1° |
| C17 | C16 | H5 | 119.4° | 119.9° |
| C16 | C17 | H6 | 120.1° | 120.0° |
| C16 | C15 | C11 | 117.1° | 119.9° |
| C15 | C16 | H5 | 119.5° | 119.9° |
| C15 | C11 | C12 | 116.5° | 114.0° |
| C15 | C11 | C14 | 113.2° | 113.8° |
| C15 | C11 | C2 | 110.4° | 113.0° |
| C11 | C12 | O13 | 88.6° | 85.5° |
| C12 | C11 | C14 | 85.8° | 85.9° |
| C12 | C11 | C2 | 114.4° | 113.8° |
| C11 | C12 | H3 | 114.4° | 113.8° |
| C11 | C12 | H4 | 114.4° | 113.9° |
| C12 | O13 | C14 | 95.0° | 93.3° |
| O13 | C12 | H3 | 114.4° | 113.8° |
| O13 | C12 | H4 | 114.4° | 113.9° |
| C14 | C11 | C2 | 114.8° | 113.8° |
| C11 | C14 | O13 | 88.4° | 85.5° |
| C11 | C14 | H14 | 114.5° | 113.9° |
| C11 | C14 | H15 | 114.4° | 113.9° |
| C11 | C2 | N3 | 118.5° | 120.0° |
| C11 | C2 | O1 | 118.2° | 120.0° |
| O13 | C14 | H14 | 114.4° | 113.9° |
| O13 | C14 | H15 | 114.4° | 113.9° |
| C2 | N3 | C4 | 126.5° | 120.0° |
| N3 | C2 | O1 | 123.3° | 120.0° |
| C2 | N3 | H11 | 116.8° | 119.9° |
| N3 | C4 | C10 | 116.6° | 120.0° |
| N3 | C4 | C5 | 124.8° | 120.0° |
| C4 | N3 | H11 | 116.8° | 120.0° |
| C4 | C10 | C9 | 120.5° | 120.0° |
| C10 | C4 | C5 | 118.6° | 119.9° |
| C4 | C10 | H13 | 119.7° | 120.0° |
| C10 | C9 | C7 | 120.3° | 120.1° |
| C10 | C9 | H12 | 119.8° | 120.0° |
| C9 | C10 | H13 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| C9 | C7 | C6 | 119.7° | 120.1° |
| C9 | C7 | F8 | 120.4° | 120.0° |
| C7 | C9 | H12 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C5 | C6 | H2 | 119.7° | 119.9° |
| C6 | C7 | F8 | 119.9° | 119.9° |
| C7 | C6 | H2 | 119.7° | 120.0° |
| H3 | C12 | H4 | 109.5° | 113.1° |
| H14 | C14 | H15 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C25 | C24 | C23 | H9 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C23 | N22 | 179.7° | 180.0° |
| C25 | C24 | C23 | C28 | 0.1° | 0.1° |
| C24 | C25 | C26 | H18 | 179.8° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | C27 | H18 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C26 | C25 | C24 | H9 | 179.7° | 180.0° |
| C25 | C26 | C27 | H10 | 180.0° | 180.0° |
| C24 | C23 | N22 | C28 | 179.9° | 179.9° |
| C24 | C23 | N22 | C21 | 179.6° | 180.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.1° |
| C24 | C23 | C28 | N29 | 179.9° | 180.0° |
| C24 | C23 | N22 | H8 | 0.4° | 0.0° |
| C23 | C24 | C25 | H17 | 179.6° | 180.0° |
| C26 | C27 | C28 | C23 | 0.3° | 0.1° |
| C26 | C27 | C28 | H10 | 180.0° | 179.9° |
| C26 | C27 | C28 | N29 | 179.8° | 180.0° |
| C27 | C26 | C25 | H17 | 179.7° | 180.0° |
| C23 | N22 | C21 | H8 | 180.0° | 180.0° |
| N22 | C23 | C28 | C27 | 179.9° | 180.0° |
| N22 | C23 | C28 | N29 | 0.0° | 0.0° |
| C23 | N22 | C21 | N29 | 0.9° | 0.1° |
| C23 | N22 | C21 | C18 | 178.4° | 179.7° |
| N22 | C23 | C24 | H9 | 0.3° | 0.1° |
| C28 | C23 | N22 | C21 | 0.5° | 0.1° |
| C23 | C28 | C27 | N29 | 179.9° | 179.9° |
| C23 | C28 | N29 | C21 | 0.6° | 0.0° |
| C28 | C23 | N22 | H8 | 179.5° | 179.9° |
| C28 | C23 | C24 | H9 | 179.9° | 180.0° |
| C23 | C28 | C27 | H10 | 179.8° | 180.0° |
| N22 | C21 | N29 | C28 | 0.9° | 0.0° |
| N22 | C21 | N29 | C18 | 177.6° | 179.8° |
| N22 | C21 | C18 | C19 | 14.0° | 0.2° |
| N22 | C21 | C18 | C17 | 168.3° | 179.7° |
| C27 | C28 | N29 | C21 | 179.3° | 179.9° |
| C28 | C27 | C26 | H18 | 179.9° | 179.9° |
| C28 | N29 | C21 | C18 | 178.5° | 179.8° |
| N29 | C28 | C27 | H10 | 0.1° | 0.1° |
| N29 | C21 | C18 | C19 | 163.1° | 180.0° |
| N29 | C21 | C18 | C17 | 14.5° | 0.0° |
| N29 | C21 | N22 | H8 | 179.1° | 179.9° |
| C21 | C18 | C19 | C17 | 177.6° | 179.9° |
| C21 | C18 | C19 | C20 | 178.8° | 179.8° |
| C21 | C18 | C17 | C16 | 179.3° | 180.0° |
| C21 | C18 | C17 | H6 | 0.7° | 0.0° |
| C21 | C18 | C19 | H7 | 1.2° | 0.0° |
| C18 | C21 | N22 | H8 | 1.6° | 0.2° |
| C18 | C19 | C20 | H7 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.8° | 0.5° |
| C19 | C18 | C17 | C16 | 1.6° | 0.1° |
| C19 | C18 | C17 | H6 | 178.5° | 180.0° |
| C18 | C19 | C20 | H16 | 179.2° | 179.9° |
| C20 | C19 | C18 | C17 | 1.1° | 0.3° |
| C19 | C20 | C15 | H16 | 180.0° | 179.6° |
| C19 | C20 | C15 | C16 | 0.9° | 0.5° |
| C19 | C20 | C15 | C11 | 179.2° | 179.7° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.7° | 0.1° |
| C18 | C17 | C16 | H5 | 178.3° | 180.0° |
| C17 | C18 | C19 | H7 | 178.9° | 179.9° |
| C20 | C15 | C16 | C17 | 1.3° | 0.3° |
| C20 | C15 | C16 | C11 | 179.9° | 179.8° |
| C20 | C15 | C11 | C12 | 33.0° | 19.5° |
| C20 | C15 | C11 | C14 | 130.2° | 115.8° |
| C20 | C15 | C11 | C2 | 99.6° | 112.5° |
| C20 | C15 | C16 | H5 | 178.7° | 179.8° |
| C15 | C20 | C19 | H7 | 179.2° | 179.7° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | C11 | 178.7° | 179.9° |
| C16 | C15 | C11 | C12 | 147.1° | 160.8° |
| C16 | C15 | C11 | C14 | 49.9° | 64.5° |
| C16 | C15 | C11 | C2 | 80.3° | 67.3° |
| C15 | C16 | C17 | H6 | 178.4° | 179.9° |
| C16 | C15 | C20 | H16 | 179.1° | 179.9° |
| C15 | C11 | C12 | C14 | 113.9° | 114.3° |
| C15 | C11 | C12 | C2 | 130.7° | 131.5° |
| C15 | C11 | C12 | O13 | 124.4° | 136.8° |
| C15 | C11 | C14 | C2 | 128.0° | 131.4° |
| C15 | C11 | C14 | O13 | 127.6° | 137.0° |
| C15 | C11 | C2 | N3 | 76.3° | 178.1° |
| C15 | C11 | C2 | O1 | 102.6° | 2.1° |
| C15 | C11 | C12 | H3 | 8.2° | 22.7° |
| C15 | C11 | C12 | H4 | 119.3° | 109.0° |
| C11 | C15 | C16 | H5 | 1.3° | 0.0° |
| C15 | C11 | C14 | H14 | 116.1° | 108.9° |
| C15 | C11 | C14 | H15 | 11.4° | 22.9° |
| C11 | C15 | C20 | H16 | 0.8° | 0.1° |
| C11 | C12 | O13 | H3 | 116.3° | 114.1° |
| C11 | C12 | O13 | H4 | 116.3° | 114.2° |
| C12 | C11 | C14 | C2 | 115.0° | 114.2° |
| C11 | C12 | O13 | C14 | 11.5° | 24.2° |
| C12 | C11 | C2 | N3 | 57.3° | 46.1° |
| C12 | C11 | C2 | O1 | 123.8° | 134.1° |
| C11 | C12 | H3 | H4 | 129.9° | 132.1° |
| C12 | C11 | C14 | H14 | 126.8° | 136.7° |
| C12 | C11 | C14 | H15 | 105.7° | 91.6° |
| O13 | C12 | C11 | C2 | 104.9° | 91.6° |
| O13 | C12 | H3 | H4 | 129.9° | 132.1° |
| C12 | O13 | C14 | H14 | 127.7° | 138.3° |
| C12 | O13 | C14 | H15 | 104.8° | 90.0° |
| C11 | C14 | O13 | H14 | 116.3° | 114.2° |
| C11 | C14 | O13 | H15 | 116.2° | 114.1° |
| C14 | C11 | C2 | N3 | 154.3° | 50.1° |
| C14 | C11 | C2 | O1 | 26.8° | 129.7° |
| C14 | C11 | C12 | H3 | 105.8° | 91.6° |
| C14 | C11 | C12 | H4 | 126.8° | 136.7° |
| C11 | C14 | H14 | H15 | 130.0° | 132.1° |
| C2 | C11 | C14 | O13 | 104.4° | 91.6° |
| C11 | C2 | N3 | O1 | 178.8° | 179.8° |
| C11 | C2 | N3 | C4 | 178.2° | 175.9° |
| C2 | C11 | C12 | H3 | 138.9° | 154.2° |
| C2 | C11 | C12 | H4 | 11.4° | 22.5° |
| C11 | C2 | N3 | H11 | 1.8° | 4.2° |
| C2 | C11 | C14 | H14 | 11.8° | 22.5° |
| C2 | C11 | C14 | H15 | 139.4° | 154.2° |
| C14 | O13 | C12 | H3 | 104.8° | 89.9° |
| C14 | O13 | C12 | H4 | 127.7° | 138.4° |
| O13 | C14 | H14 | H15 | 130.0° | 132.1° |
| C2 | N3 | C4 | H11 | 180.0° | 179.9° |
| C2 | N3 | C4 | C10 | 158.5° | 144.6° |
| C2 | N3 | C4 | C5 | 20.1° | 35.1° |
| N3 | C4 | C10 | C5 | 178.7° | 179.7° |
| N3 | C4 | C10 | C9 | 179.4° | 179.7° |
| C4 | N3 | C2 | O1 | 2.9° | 4.4° |
| N3 | C4 | C5 | C6 | 179.1° | 180.0° |
| N3 | C4 | C5 | H1 | 0.9° | 0.0° |
| N3 | C4 | C10 | H13 | 0.6° | 0.3° |
| C4 | C10 | C9 | H13 | 180.0° | 179.5° |
| C4 | C10 | C9 | C7 | 0.4° | 0.6° |
| C10 | C4 | C5 | C6 | 0.4° | 0.3° |
| C10 | C4 | C5 | H1 | 179.6° | 179.7° |
| C10 | C4 | N3 | H11 | 21.5° | 35.5° |
| C4 | C10 | C9 | H12 | 179.6° | 179.7° |
| C9 | C10 | C4 | C5 | 0.7° | 0.5° |
| C10 | C9 | C7 | H12 | 180.0° | 179.7° |
| C10 | C9 | C7 | C6 | 0.1° | 0.4° |
| C10 | C9 | C7 | F8 | 179.9° | 179.7° |
| O1 | C2 | N3 | H11 | 177.1° | 175.6° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | N3 | H11 | 159.9° | 144.8° |
| C5 | C4 | C10 | H13 | 179.3° | 180.0° |
| C9 | C7 | C6 | C5 | 0.3° | 0.1° |
| C9 | C7 | C6 | F8 | 179.8° | 179.9° |
| C9 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C9 | C10 | H13 | 179.6° | 179.9° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | F8 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.9° | 179.9° |
| C6 | C7 | C9 | H12 | 179.9° | 179.9° |
| F8 | C7 | C6 | H2 | 0.1° | 0.0° |
| F8 | C7 | C9 | H12 | 0.1° | 0.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
| H5 | C16 | C17 | H6 | 1.7° | 0.0° |
| H7 | C19 | C20 | H16 | 0.8° | 0.1° |
| H9 | C24 | C25 | H17 | 0.4° | 0.0° |
| H10 | C27 | C26 | H18 | 0.0° | 0.0° |
| H12 | C9 | C10 | H13 | 0.4° | 0.2° |
| H17 | C25 | C26 | H18 | 0.3° | 0.0° |
