A1CGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| N3 | C4 | sing | 1.47Å | 1.49Å | |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| O6 | C7 | sing | 1.36Å | 1.37Å | |
| O6 | C5 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H9 | 119.9° | 120.0° |
| C17 | C16 | H20 | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H8 | 119.9° | 120.0° |
| C15 | C16 | H20 | 120.2° | 120.1° |
| C17 | C18 | C13 | 120.7° | 120.0° |
| C18 | C17 | H9 | 119.9° | 120.0° |
| C17 | C18 | H21 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C15 | C14 | H19 | 119.7° | 119.9° |
| C18 | C13 | C14 | 118.7° | 120.0° |
| C18 | C13 | C12 | 120.3° | 120.0° |
| C13 | C18 | H21 | 119.7° | 120.0° |
| C14 | C13 | C12 | 121.0° | 120.0° |
| C13 | C14 | H19 | 119.7° | 120.1° |
| C13 | C12 | O11 | 109.3° | 109.5° |
| C13 | C12 | H17 | 109.5° | 109.4° |
| C13 | C12 | H18 | 109.5° | 109.5° |
| N3 | C2 | C1 | 111.2° | 109.4° |
| C2 | N3 | C4 | 118.6° | 111.0° |
| C2 | N3 | H1 | 107.2° | 111.0° |
| N3 | C2 | H14 | 109.0° | 109.5° |
| N3 | C2 | H15 | 109.0° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.0° | 109.5° |
| C1 | C2 | H15 | 109.0° | 109.5° |
| N3 | C4 | C5 | 110.8° | 109.5° |
| C4 | N3 | H1 | 107.1° | 111.0° |
| N3 | C4 | H3 | 109.1° | 109.5° |
| N3 | C4 | H4 | 109.2° | 109.5° |
| C12 | O11 | C10 | 117.8° | 117.0° |
| O11 | C12 | H17 | 109.5° | 109.5° |
| O11 | C12 | H18 | 109.5° | 109.5° |
| C19 | C20 | C7 | 120.1° | 120.0° |
| C20 | C19 | C10 | 119.9° | 120.0° |
| C19 | C20 | H10 | 120.0° | 120.0° |
| C20 | C19 | H22 | 120.0° | 119.9° |
| C20 | C7 | O6 | 115.5° | 120.0° |
| C20 | C7 | C8 | 120.2° | 120.0° |
| C7 | C20 | H10 | 119.9° | 120.0° |
| C19 | C10 | O11 | 112.9° | 120.0° |
| C19 | C10 | C9 | 120.1° | 120.0° |
| C10 | C19 | H22 | 120.1° | 120.0° |
| C7 | O6 | C5 | 118.1° | 117.0° |
| O6 | C7 | C8 | 124.3° | 120.0° |
| O6 | C5 | C4 | 105.8° | 109.5° |
| O6 | C5 | H5 | 110.4° | 109.5° |
| O6 | C5 | H6 | 110.4° | 109.5° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.1° | 119.9° |
| O11 | C10 | C9 | 127.0° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C10 | C9 | H16 | 120.0° | 120.0° |
| C5 | C4 | H3 | 109.1° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 110.4° | 109.5° |
| C4 | C5 | H6 | 110.4° | 109.4° |
| C9 | C8 | H7 | 120.1° | 120.0° |
| C8 | C9 | H16 | 120.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| H14 | C2 | H15 | 109.4° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C18 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | H8 | 179.8° | 179.7° |
| C16 | C17 | C18 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H9 | 179.9° | 179.7° |
| C16 | C15 | C14 | H19 | 179.8° | 180.0° |
| C17 | C18 | C13 | H21 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.0° | 0.2° |
| C17 | C18 | C13 | C12 | 178.7° | 180.0° |
| C18 | C17 | C16 | H20 | 179.9° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.3° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.7° | 179.9° |
| C14 | C15 | C16 | H20 | 179.8° | 180.0° |
| C18 | C13 | C14 | C12 | 178.6° | 179.8° |
| C18 | C13 | C12 | O11 | 131.3° | 90.2° |
| C13 | C18 | C17 | H9 | 180.0° | 179.9° |
| C18 | C13 | C12 | H17 | 11.3° | 29.7° |
| C18 | C13 | C12 | H18 | 108.7° | 149.8° |
| C18 | C13 | C14 | H19 | 179.9° | 179.8° |
| C14 | C13 | C12 | O11 | 50.1° | 90.0° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H17 | 170.1° | 150.1° |
| C14 | C13 | C12 | H18 | 69.8° | 30.0° |
| C14 | C13 | C18 | H21 | 180.0° | 179.7° |
| C13 | C12 | O11 | H17 | 120.0° | 119.9° |
| C13 | C12 | O11 | H18 | 120.0° | 120.0° |
| C13 | C12 | O11 | C10 | 60.9° | 180.0° |
| C13 | C12 | H17 | H18 | 120.1° | 120.0° |
| C12 | C13 | C14 | H19 | 1.3° | 0.0° |
| C12 | C13 | C18 | H21 | 1.4° | 0.0° |
| N3 | C2 | C1 | H14 | 120.3° | 120.0° |
| N3 | C2 | C1 | H15 | 120.3° | 120.0° |
| C2 | N3 | C4 | H1 | 121.3° | 124.0° |
| C2 | N3 | C4 | C5 | 55.9° | 180.0° |
| C2 | N3 | C4 | H3 | 176.1° | 60.0° |
| C2 | N3 | C4 | H4 | 64.3° | 60.0° |
| N3 | C2 | C1 | H11 | 180.0° | 180.0° |
| N3 | C2 | C1 | H12 | 60.0° | 60.0° |
| N3 | C2 | C1 | H13 | 60.0° | 60.0° |
| N3 | C2 | H14 | H15 | 119.2° | 120.0° |
| C1 | C2 | N3 | C4 | 55.9° | 180.0° |
| C1 | C2 | N3 | H1 | 177.2° | 56.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 119.2° | 120.0° |
| N3 | C4 | C5 | O6 | 62.9° | 65.0° |
| N3 | C4 | C5 | H3 | 120.2° | 120.0° |
| N3 | C4 | C5 | H4 | 120.2° | 120.0° |
| N3 | C4 | H3 | H4 | 119.4° | 120.0° |
| N3 | C4 | C5 | H5 | 56.5° | 175.0° |
| N3 | C4 | C5 | H6 | 177.7° | 55.0° |
| C4 | N3 | C2 | H14 | 176.2° | 60.0° |
| C4 | N3 | C2 | H15 | 64.3° | 60.0° |
| C12 | O11 | C10 | C19 | 124.7° | 0.1° |
| C12 | O11 | C10 | C9 | 55.5° | 180.0° |
| O11 | C12 | H17 | H18 | 120.1° | 120.0° |
| C19 | C20 | C7 | H10 | 180.0° | 179.9° |
| C20 | C19 | C10 | H22 | 180.0° | 180.0° |
| C19 | C20 | C7 | O6 | 179.9° | 179.7° |
| C19 | C20 | C7 | C8 | 0.0° | 0.1° |
| C20 | C19 | C10 | O11 | 179.8° | 180.0° |
| C20 | C19 | C10 | C9 | 0.0° | 0.0° |
| C7 | C20 | C19 | C10 | 0.0° | 0.0° |
| C20 | C7 | O6 | C8 | 179.9° | 179.8° |
| C20 | C7 | O6 | C5 | 158.3° | 0.2° |
| C20 | C7 | C8 | C9 | 0.0° | 0.0° |
| C20 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C20 | C19 | H22 | 180.0° | 180.0° |
| C19 | C10 | O11 | C9 | 179.8° | 179.9° |
| C19 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C19 | C20 | H10 | 180.0° | 180.0° |
| C19 | C10 | C9 | H16 | 180.0° | 180.0° |
| C7 | O6 | C5 | C4 | 176.9° | 180.0° |
| O6 | C7 | C8 | C9 | 179.9° | 179.8° |
| C7 | O6 | C5 | H5 | 57.5° | 60.0° |
| C7 | O6 | C5 | H6 | 63.6° | 60.1° |
| O6 | C7 | C8 | H7 | 0.1° | 0.2° |
| O6 | C7 | C20 | H10 | 0.1° | 0.2° |
| C5 | O6 | C7 | C8 | 21.6° | 180.0° |
| O6 | C5 | C4 | H5 | 119.4° | 120.1° |
| O6 | C5 | C4 | H6 | 119.4° | 120.0° |
| O6 | C5 | C4 | H3 | 57.3° | 55.1° |
| O6 | C5 | C4 | H4 | 176.8° | 175.0° |
| O6 | C5 | H5 | H6 | 121.7° | 120.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C20 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| O11 | C10 | C9 | C8 | 179.7° | 180.0° |
| O11 | C10 | C9 | H16 | 0.3° | 0.0° |
| C10 | O11 | C12 | H17 | 59.0° | 60.0° |
| C10 | O11 | C12 | H18 | 179.1° | 60.0° |
| O11 | C10 | C19 | H22 | 0.2° | 0.0° |
| C10 | C9 | C8 | H16 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C19 | H22 | 180.0° | 179.9° |
| C5 | C4 | N3 | H1 | 65.4° | 56.0° |
| C5 | C4 | H3 | H4 | 119.3° | 120.0° |
| C4 | C5 | H5 | H6 | 121.7° | 119.9° |
| H1 | N3 | C4 | H3 | 54.8° | 176.0° |
| H1 | N3 | C4 | H4 | 174.4° | 64.0° |
| H1 | N3 | C2 | H14 | 62.5° | 64.0° |
| H1 | N3 | C2 | H15 | 57.0° | 176.0° |
| H3 | C4 | C5 | H5 | 176.7° | 65.0° |
| H3 | C4 | C5 | H6 | 62.1° | 175.0° |
| H4 | C4 | C5 | H5 | 63.8° | 55.0° |
| H4 | C4 | C5 | H6 | 57.4° | 65.0° |
| H7 | C8 | C9 | H16 | 0.0° | 0.0° |
| H8 | C15 | C14 | H19 | 0.2° | 0.0° |
| H8 | C15 | C16 | H20 | 0.2° | 0.0° |
| H9 | C17 | C16 | H20 | 0.1° | 0.0° |
| H9 | C17 | C18 | H21 | 0.0° | 0.0° |
| H10 | C20 | C19 | H22 | 0.0° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H14 | 59.7° | 60.0° |
| H11 | C1 | C2 | H15 | 59.7° | 60.0° |
| H12 | C1 | C2 | H14 | 179.7° | 180.0° |
| H12 | C1 | C2 | H15 | 60.3° | 60.0° |
| H13 | C1 | C2 | H14 | 60.3° | 60.0° |
| H13 | C1 | C2 | H15 | 179.8° | 180.0° |
