A1CC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N17 | sing | 1.35Å | 1.35Å | |
| N17 | C18 | sing | 1.40Å | 1.42Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.48Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.5° | 119.9° |
| O1 | C2 | N17 | 124.6° | 120.0° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C3 | C2 | N17 | 113.9° | 120.0° |
| C2 | C3 | H3A | 108.9° | 109.5° |
| C2 | C3 | H3B | 109.0° | 109.4° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | C16 | 120.7° | 119.9° |
| C4 | C3 | H3A | 108.9° | 109.4° |
| C4 | C3 | H3B | 108.9° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | C16 | 118.2° | 120.2° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | 121.1° | 119.9° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| C6 | C7 | C8 | 121.3° | 120.1° |
| C6 | C7 | C15 | 117.6° | 119.7° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.2° | 120.9° |
| C8 | C7 | C15 | 121.0° | 120.1° |
| C7 | C8 | C14 | 121.2° | 120.9° |
| C8 | C9 | C10 | 119.1° | 119.0° |
| C9 | C8 | C14 | 117.6° | 118.2° |
| C8 | C9 | H9 | 120.5° | 120.5° |
| C9 | C10 | N11 | 123.6° | 120.9° |
| C9 | C10 | H10 | 118.2° | 119.5° |
| C10 | C9 | H9 | 120.5° | 120.5° |
| C10 | N11 | C12 | 118.0° | 122.0° |
| N11 | C10 | H10 | 118.2° | 119.6° |
| N11 | C12 | C13 | 117.0° | 119.6° |
| N11 | C12 | C14 | 121.6° | 120.8° |
| C13 | C12 | C14 | 121.4° | 119.6° |
| C12 | C13 | H13C | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C14 | C8 | 120.1° | 119.0° |
| C12 | C14 | H14 | 119.9° | 120.4° |
| C7 | C15 | C16 | 121.1° | 119.9° |
| C7 | C15 | H15 | 119.5° | 120.1° |
| C15 | C16 | C4 | 121.0° | 120.2° |
| C16 | C15 | H15 | 119.5° | 120.1° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C2 | N17 | C18 | 129.9° | 120.0° |
| C2 | N17 | H17 | 115.1° | 120.0° |
| N17 | C18 | C19 | 125.3° | 119.9° |
| N17 | C18 | C29 | 115.7° | 119.9° |
| C18 | N17 | H17 | 115.1° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | C29 | 119.0° | 120.2° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | C21 | 121.2° | 119.9° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C20 | C21 | C22 | 121.1° | 120.0° |
| C20 | C21 | C28 | 117.9° | 119.9° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C21 | C22 | C23 | 121.6° | 120.5° |
| C22 | C21 | C28 | 121.0° | 120.1° |
| C21 | C22 | C27 | 121.9° | 120.6° |
| C22 | C23 | C24 | 120.2° | 118.2° |
| C23 | C22 | C27 | 116.6° | 119.0° |
| C22 | C23 | H23 | 119.9° | 120.9° |
| C23 | C24 | C25 | 118.3° | 119.3° |
| C24 | C23 | H23 | 119.9° | 120.8° |
| C23 | C24 | H24 | 120.8° | 120.3° |
| C24 | C25 | N26 | 123.3° | 121.1° |
| C25 | C24 | H24 | 120.9° | 120.4° |
| C24 | C25 | H25 | 118.3° | 119.4° |
| C25 | N26 | C27 | 117.5° | 121.9° |
| N26 | C25 | H25 | 118.4° | 119.5° |
| N26 | C27 | C22 | 124.2° | 120.6° |
| N26 | C27 | H27 | 117.9° | 119.7° |
| C21 | C28 | C29 | 121.2° | 119.9° |
| C21 | C28 | H28 | 119.3° | 120.0° |
| C28 | C29 | C18 | 120.3° | 120.0° |
| C29 | C28 | H28 | 119.4° | 120.1° |
| C28 | C29 | H29 | 119.8° | 119.9° |
| C18 | C29 | H29 | 119.9° | 120.0° |
| C22 | C27 | H27 | 117.9° | 119.7° |
| C4 | C16 | H16 | 119.5° | 119.9° |
| C8 | C14 | H14 | 119.9° | 120.5° |
| H13C | C13 | H13A | 109.5° | 109.4° |
| H13C | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N17 | 179.5° | 179.9° |
| O1 | C2 | C3 | C4 | 77.2° | 0.0° |
| O1 | C2 | N17 | C18 | 0.9° | 4.6° |
| O1 | C2 | C3 | H3A | 43.1° | 119.9° |
| O1 | C2 | C3 | H3B | 162.5° | 120.0° |
| O1 | C2 | N17 | H17 | 179.1° | 175.3° |
| C2 | C3 | C4 | H3A | 120.3° | 120.0° |
| C2 | C3 | C4 | H3B | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 116.8° | 89.9° |
| C3 | C2 | N17 | C18 | 179.7° | 175.4° |
| C2 | C3 | C4 | C16 | 65.0° | 90.0° |
| C2 | C3 | H3A | H3B | 119.0° | 120.0° |
| C3 | C2 | N17 | H17 | 0.3° | 4.6° |
| C3 | C4 | C5 | C16 | 178.2° | 179.9° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C16 | C15 | 178.1° | 180.0° |
| C4 | C3 | C2 | N17 | 103.3° | 180.0° |
| C3 | C4 | C16 | H16 | 1.9° | 0.0° |
| C4 | C3 | H3A | H3B | 119.0° | 120.0° |
| C3 | C4 | C5 | H5 | 1.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C4 | C16 | C15 | 0.2° | 0.0° |
| C5 | C4 | C16 | H16 | 179.8° | 179.9° |
| C5 | C4 | C3 | H3A | 3.5° | 150.1° |
| C5 | C4 | C3 | H3B | 122.9° | 30.1° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C5 | C6 | C7 | C15 | 0.1° | 0.5° |
| C6 | C5 | C4 | C16 | 0.1° | 0.1° |
| C6 | C7 | C8 | C15 | 179.2° | 179.5° |
| C6 | C7 | C8 | C9 | 164.7° | 0.8° |
| C6 | C7 | C15 | C16 | 0.1° | 0.5° |
| C6 | C7 | C8 | C14 | 16.0° | 180.0° |
| C6 | C7 | C15 | H15 | 179.9° | 179.8° |
| C7 | C6 | C5 | H5 | 180.0° | 179.8° |
| C7 | C8 | C9 | C14 | 179.3° | 179.2° |
| C7 | C8 | C9 | C10 | 179.3° | 179.8° |
| C7 | C8 | C14 | C12 | 179.3° | 180.0° |
| C8 | C7 | C15 | C16 | 179.1° | 180.0° |
| C7 | C8 | C14 | H14 | 0.6° | 0.6° |
| C8 | C7 | C15 | H15 | 0.9° | 0.3° |
| C8 | C7 | C6 | H6 | 0.9° | 0.2° |
| C7 | C8 | C9 | H9 | 0.7° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 0.0° | 0.1° |
| C9 | C8 | C14 | C12 | 0.0° | 0.9° |
| C9 | C8 | C7 | C15 | 14.5° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C8 | C14 | H14 | 180.0° | 179.8° |
| C9 | C10 | N11 | H10 | 180.0° | 179.8° |
| C9 | C10 | N11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C8 | C14 | 0.0° | 0.6° |
| C10 | N11 | C12 | C13 | 179.3° | 180.0° |
| C10 | N11 | C12 | C14 | 0.0° | 0.1° |
| N11 | C10 | C9 | H9 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 179.3° | 179.9° |
| N11 | C12 | C14 | C8 | 0.0° | 0.6° |
| C12 | N11 | C10 | H10 | 180.0° | 180.0° |
| N11 | C12 | C13 | H13C | 0.0° | 90.1° |
| N11 | C12 | C13 | H13A | 120.0° | 29.9° |
| N11 | C12 | C13 | H13B | 120.0° | 150.0° |
| N11 | C12 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C14 | C8 | 179.3° | 179.5° |
| C12 | C13 | H13C | H13A | 120.0° | 120.0° |
| C12 | C13 | H13C | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | C12 | C14 | H14 | 0.7° | 0.1° |
| C12 | C14 | C8 | H14 | 180.0° | 179.3° |
| C14 | C12 | C13 | H13C | 179.3° | 90.1° |
| C14 | C12 | C13 | H13A | 59.3° | 150.0° |
| C14 | C12 | C13 | H13B | 60.7° | 29.9° |
| C7 | C15 | C16 | H15 | 180.0° | 179.7° |
| C7 | C15 | C16 | C4 | 0.1° | 0.3° |
| C15 | C7 | C8 | C14 | 164.8° | 0.6° |
| C7 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C7 | C6 | H6 | 179.9° | 179.7° |
| C15 | C16 | C4 | H16 | 180.0° | 179.9° |
| C2 | N17 | C18 | H17 | 180.0° | 180.0° |
| C2 | N17 | C18 | C19 | 17.5° | 144.9° |
| C2 | N17 | C18 | C29 | 162.9° | 35.4° |
| N17 | C2 | C3 | H3A | 136.3° | 60.0° |
| N17 | C2 | C3 | H3B | 17.0° | 60.0° |
| N17 | C18 | C19 | C29 | 179.6° | 179.8° |
| N17 | C18 | C19 | C20 | 179.6° | 179.7° |
| N17 | C18 | C29 | C28 | 179.6° | 179.8° |
| N17 | C18 | C19 | H19 | 0.4° | 0.2° |
| N17 | C18 | C29 | H29 | 0.4° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C29 | C28 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C29 | H29 | 180.0° | 180.0° |
| C19 | C18 | N17 | H17 | 162.5° | 35.2° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 179.7° | 180.0° |
| C19 | C20 | C21 | C28 | 0.0° | 0.0° |
| C20 | C19 | C18 | C29 | 0.0° | 0.0° |
| C20 | C21 | C22 | C28 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 14.1° | 180.0° |
| C20 | C21 | C28 | C29 | 0.0° | 0.1° |
| C20 | C21 | C22 | C27 | 166.0° | 0.3° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C28 | H28 | 180.0° | 180.0° |
| C21 | C22 | C23 | C27 | 179.9° | 179.7° |
| C21 | C22 | C23 | C24 | 179.8° | 180.0° |
| C21 | C22 | C27 | N26 | 179.8° | 179.7° |
| C22 | C21 | C28 | C29 | 179.7° | 180.0° |
| C22 | C21 | C20 | H20 | 0.3° | 0.1° |
| C21 | C22 | C23 | H23 | 0.2° | 0.0° |
| C21 | C22 | C27 | H27 | 0.2° | 0.1° |
| C22 | C21 | C28 | H28 | 0.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C27 | N26 | 0.1° | 0.6° |
| C23 | C22 | C21 | C28 | 165.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | C27 | H27 | 179.9° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 0.1° | 0.0° |
| C24 | C23 | C22 | C27 | 0.1° | 0.2° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.1° | 0.3° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C25 | N26 | C27 | C22 | 0.1° | 0.6° |
| N26 | C25 | C24 | H24 | 179.9° | 179.9° |
| C25 | N26 | C27 | H27 | 179.9° | 179.7° |
| N26 | C27 | C22 | H27 | 180.0° | 179.7° |
| C27 | N26 | C25 | H25 | 179.9° | 179.7° |
| C21 | C28 | C29 | H28 | 180.0° | 179.9° |
| C21 | C28 | C29 | C18 | 0.0° | 0.1° |
| C28 | C21 | C22 | C27 | 14.3° | 179.7° |
| C28 | C21 | C20 | H20 | 180.0° | 179.9° |
| C21 | C28 | C29 | H29 | 179.9° | 180.0° |
| C28 | C29 | C18 | H29 | 180.0° | 180.0° |
| C29 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C29 | C28 | H28 | 180.0° | 180.0° |
| C29 | C18 | N17 | H17 | 17.1° | 144.6° |
| C27 | C22 | C23 | H23 | 179.9° | 179.7° |
| C4 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C4 | C3 | H3A | 174.7° | 30.0° |
| C16 | C4 | C3 | H3B | 55.3° | 150.0° |
| C16 | C4 | C5 | H5 | 179.9° | 180.0° |
| C14 | C8 | C9 | H9 | 180.0° | 179.4° |
| H10 | C10 | C9 | H9 | 0.0° | 0.2° |
| H13C | C13 | H13A | H13B | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
