A1C3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.41Å | |
| C5 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.49Å | 1.49Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C8 | sing | 1.46Å | 1.46Å | |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 120.4° | 120.0° |
| N1 | C1 | C2 | 119.3° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | 120.3° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.5° |
| C1 | C2 | C22 | 121.3° | 120.5° |
| C3 | C2 | C22 | 119.0° | 118.9° |
| C2 | C3 | N2 | 120.4° | 120.7° |
| C2 | C3 | H3 | 119.8° | 119.6° |
| C2 | C22 | C5 | 118.7° | 118.2° |
| C2 | C22 | H20 | 120.6° | 120.9° |
| C3 | N2 | C4 | 122.3° | 122.0° |
| N2 | C3 | H3 | 119.8° | 119.7° |
| N2 | C4 | C5 | 121.4° | 121.0° |
| N2 | C4 | H4 | 119.3° | 119.5° |
| C4 | C5 | N3 | 123.2° | 120.4° |
| C4 | C5 | C22 | 118.2° | 119.2° |
| C5 | C4 | H4 | 119.3° | 119.5° |
| N3 | C5 | C22 | 118.7° | 120.4° |
| C5 | N3 | C6 | 127.4° | 120.0° |
| C5 | N3 | H5 | 116.3° | 120.0° |
| C5 | C22 | H20 | 120.6° | 120.9° |
| N3 | C6 | O2 | 123.5° | 120.0° |
| N3 | C6 | C7 | 117.5° | 120.0° |
| C6 | N3 | H5 | 116.3° | 120.0° |
| O2 | C6 | C7 | 119.0° | 120.0° |
| C6 | C7 | O3 | 120.8° | 120.0° |
| C6 | C7 | N4 | 118.8° | 120.0° |
| O3 | C7 | N4 | 120.5° | 120.0° |
| C7 | N4 | C8 | 120.4° | 120.0° |
| C7 | N4 | C15 | 120.0° | 120.0° |
| C8 | N4 | C15 | 119.6° | 120.0° |
| N4 | C8 | C9 | 108.0° | 109.5° |
| N4 | C8 | H6 | 109.9° | 109.5° |
| N4 | C8 | H7 | 109.9° | 109.5° |
| N4 | C15 | C16 | 108.4° | 109.5° |
| N4 | C15 | H13 | 109.7° | 109.5° |
| N4 | C15 | H14 | 109.7° | 109.5° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | C14 | 120.0° | 120.0° |
| C9 | C8 | H6 | 109.9° | 109.4° |
| C9 | C8 | H7 | 109.8° | 109.5° |
| C10 | C9 | C14 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H8 | 120.0° | 120.0° |
| C9 | C14 | C13 | 119.8° | 120.0° |
| C9 | C14 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C11 | C10 | H8 | 120.0° | 120.0° |
| C10 | C11 | H9 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | H9 | 120.0° | 120.1° |
| C11 | C12 | H10 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H11 | 120.0° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C14 | C13 | H11 | 120.0° | 120.0° |
| C13 | C14 | H12 | 120.1° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | C21 | 119.9° | 120.0° |
| C16 | C15 | H13 | 109.7° | 109.5° |
| C16 | C15 | H14 | 109.7° | 109.4° |
| C17 | C16 | C21 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H15 | 120.0° | 119.9° |
| C16 | C21 | C20 | 119.8° | 120.0° |
| C16 | C21 | H19 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C18 | C17 | H15 | 120.0° | 120.0° |
| C17 | C18 | H16 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H16 | 120.1° | 120.0° |
| C18 | C19 | H17 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H18 | 119.9° | 120.0° |
| C20 | C19 | H17 | 120.0° | 120.0° |
| C21 | C20 | H18 | 120.0° | 120.0° |
| C20 | C21 | H19 | 120.1° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | C2 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 33.3° | 0.0° |
| N1 | C1 | C2 | C22 | 146.5° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.8° |
| O1 | C1 | C2 | C3 | 146.7° | 180.0° |
| O1 | C1 | C2 | C22 | 33.5° | 0.0° |
| O1 | C1 | N1 | H1 | 0.0° | 0.0° |
| O1 | C1 | N1 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C22 | 179.8° | 180.0° |
| C1 | C2 | C3 | N2 | 179.8° | 179.7° |
| C1 | C2 | C22 | C5 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 0.0° | 0.2° |
| C1 | C2 | C22 | H20 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | C3 | N2 | H3 | 180.0° | 179.8° |
| C2 | C3 | N2 | C4 | 0.1° | 0.5° |
| C3 | C2 | C22 | C5 | 0.2° | 0.0° |
| C3 | C2 | C22 | H20 | 179.8° | 180.0° |
| C22 | C2 | C3 | N2 | 0.0° | 0.3° |
| C2 | C22 | C5 | C4 | 0.6° | 0.0° |
| C2 | C22 | C5 | N3 | 179.7° | 180.0° |
| C2 | C22 | C5 | H20 | 180.0° | 180.0° |
| C22 | C2 | C3 | H3 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 0.4° | 0.5° |
| C3 | N2 | C4 | H4 | 179.5° | 179.7° |
| N2 | C4 | C5 | H4 | 180.0° | 179.8° |
| N2 | C4 | C5 | N3 | 179.8° | 179.8° |
| N2 | C4 | C5 | C22 | 0.7° | 0.3° |
| C4 | N2 | C3 | H3 | 179.9° | 179.7° |
| C4 | C5 | N3 | C22 | 179.1° | 180.0° |
| C4 | C5 | N3 | C6 | 18.0° | 145.0° |
| C4 | C5 | N3 | H5 | 162.0° | 35.0° |
| C4 | C5 | C22 | H20 | 179.4° | 180.0° |
| C5 | N3 | C6 | H5 | 180.0° | 180.0° |
| C5 | N3 | C6 | O2 | 0.4° | 4.9° |
| C5 | N3 | C6 | C7 | 179.6° | 175.1° |
| N3 | C5 | C4 | H4 | 0.2° | 0.0° |
| N3 | C5 | C22 | H20 | 0.3° | 0.0° |
| C22 | C5 | N3 | C6 | 162.9° | 35.0° |
| C22 | C5 | N3 | H5 | 17.1° | 145.0° |
| C22 | C5 | C4 | H4 | 179.3° | 180.0° |
| N3 | C6 | O2 | C7 | 179.9° | 179.9° |
| N3 | C6 | C7 | O3 | 80.1° | 5.3° |
| N3 | C6 | C7 | N4 | 99.1° | 174.7° |
| O2 | C6 | C7 | O3 | 99.9° | 174.6° |
| O2 | C6 | C7 | N4 | 80.9° | 5.4° |
| O2 | C6 | N3 | H5 | 179.6° | 175.1° |
| C6 | C7 | O3 | N4 | 179.2° | 180.0° |
| C6 | C7 | N4 | C8 | 179.4° | 175.4° |
| C6 | C7 | N4 | C15 | 0.4° | 4.6° |
| C7 | C6 | N3 | H5 | 0.3° | 4.9° |
| O3 | C7 | N4 | C8 | 0.2° | 4.6° |
| O3 | C7 | N4 | C15 | 179.6° | 175.4° |
| C7 | N4 | C8 | C15 | 179.8° | 180.0° |
| C7 | N4 | C8 | C9 | 119.8° | 95.0° |
| C7 | N4 | C15 | C16 | 109.9° | 95.6° |
| C7 | N4 | C8 | H6 | 120.4° | 25.0° |
| C7 | N4 | C8 | H7 | 0.0° | 145.0° |
| C7 | N4 | C15 | H13 | 130.3° | 24.4° |
| C7 | N4 | C15 | H14 | 10.0° | 144.4° |
| N4 | C8 | C9 | H6 | 119.8° | 120.0° |
| N4 | C8 | C9 | H7 | 119.8° | 120.0° |
| N4 | C8 | C9 | C10 | 122.7° | 95.0° |
| N4 | C8 | C9 | C14 | 57.0° | 85.0° |
| C8 | N4 | C15 | C16 | 70.3° | 84.4° |
| N4 | C8 | H6 | H7 | 120.7° | 120.0° |
| C8 | N4 | C15 | H13 | 49.5° | 155.6° |
| C8 | N4 | C15 | H14 | 169.9° | 35.6° |
| C15 | N4 | C8 | C9 | 60.0° | 85.0° |
| N4 | C15 | C16 | H13 | 119.8° | 120.0° |
| N4 | C15 | C16 | H14 | 119.8° | 120.0° |
| N4 | C15 | C16 | C17 | 48.4° | 95.0° |
| N4 | C15 | C16 | C21 | 131.4° | 85.0° |
| C15 | N4 | C8 | H6 | 59.7° | 155.0° |
| C15 | N4 | C8 | H7 | 179.8° | 35.0° |
| N4 | C15 | H13 | H14 | 120.5° | 120.0° |
| C8 | C9 | C10 | C14 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C14 | C13 | 179.8° | 179.5° |
| C9 | C8 | H6 | H7 | 120.7° | 120.0° |
| C8 | C9 | C10 | H8 | 0.2° | 0.3° |
| C8 | C9 | C14 | H12 | 0.2° | 0.6° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C14 | C13 | 0.1° | 0.5° |
| C10 | C9 | C8 | H6 | 2.9° | 145.0° |
| C10 | C9 | C8 | H7 | 117.6° | 25.0° |
| C9 | C10 | C11 | H9 | 179.9° | 179.8° |
| C10 | C9 | C14 | H12 | 179.9° | 179.4° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.8° |
| C9 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | C9 | C8 | H6 | 176.8° | 35.0° |
| C14 | C9 | C8 | H7 | 62.8° | 155.0° |
| C14 | C9 | C10 | H8 | 179.9° | 179.7° |
| C9 | C14 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.5° |
| C12 | C11 | C10 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.7° |
| C12 | C13 | C14 | H11 | 180.0° | 179.2° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.9° | 179.2° |
| C14 | C13 | C12 | H10 | 180.0° | 179.4° |
| C15 | C16 | C17 | C21 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 179.4° |
| C16 | C15 | H13 | H14 | 120.5° | 120.0° |
| C15 | C16 | C17 | H15 | 0.1° | 0.3° |
| C15 | C16 | C21 | H19 | 0.1° | 0.6° |
| C16 | C17 | C18 | H15 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C15 | H13 | 168.3° | 144.9° |
| C17 | C16 | C15 | H14 | 71.4° | 25.0° |
| C17 | C16 | C21 | H19 | 180.0° | 179.4° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C21 | C20 | C19 | 0.0° | 0.9° |
| C16 | C21 | C20 | H19 | 180.0° | 179.9° |
| C21 | C16 | C15 | H13 | 11.6° | 35.0° |
| C21 | C16 | C15 | H14 | 108.8° | 155.0° |
| C21 | C16 | C17 | H15 | 180.0° | 179.7° |
| C16 | C21 | C20 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.7° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | H18 | 179.9° | 179.7° |
| C19 | C20 | C21 | H18 | 180.0° | 179.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.1° |
| C20 | C19 | C18 | H16 | 179.9° | 179.9° |
| C21 | C20 | C19 | H17 | 179.9° | 179.4° |
| H8 | C10 | C11 | H9 | 0.1° | 0.0° |
| H11 | C13 | C12 | H10 | 0.1° | 0.2° |
| H11 | C13 | C14 | H12 | 0.0° | 0.0° |
| H15 | C17 | C18 | H16 | 0.0° | 0.0° |
| H18 | C20 | C21 | H19 | 0.0° | 0.0° |
| H18 | C20 | C19 | H17 | 0.1° | 0.4° |
| H9 | C11 | C12 | H10 | 0.0° | 0.1° |
| H16 | C18 | C19 | H17 | 0.1° | 0.1° |
