A1CGC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | doub | 1.35Å | 1.32Å | |
| C14 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | O2 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N4 | C19 | 116.7° | 122.1° |
| N4 | C18 | C17 | 123.6° | 120.9° |
| N4 | C18 | H12 | 118.2° | 119.5° |
| N4 | C19 | C20 | 123.7° | 121.0° |
| N4 | C19 | H13 | 118.1° | 119.5° |
| C18 | C17 | C16 | 119.7° | 119.0° |
| C18 | C17 | H11 | 120.1° | 120.5° |
| C17 | C18 | H12 | 118.2° | 119.6° |
| C19 | C20 | C16 | 119.6° | 119.0° |
| C20 | C19 | H13 | 118.2° | 119.5° |
| C19 | C20 | H14 | 120.2° | 120.6° |
| C17 | C16 | C20 | 116.6° | 118.1° |
| C17 | C16 | C15 | 121.0° | 120.9° |
| C16 | C17 | H11 | 120.1° | 120.5° |
| C20 | C16 | C15 | 122.4° | 121.0° |
| C16 | C20 | H14 | 120.2° | 120.5° |
| C16 | C15 | C14 | 122.9° | 120.0° |
| C16 | C15 | H10 | 118.5° | 120.0° |
| C15 | C14 | C1 | 121.2° | 120.0° |
| C14 | C15 | H10 | 118.6° | 120.0° |
| C15 | C14 | H9 | 119.4° | 120.0° |
| C14 | C1 | N1 | 114.2° | 120.0° |
| C14 | C1 | O1 | 122.9° | 120.0° |
| C1 | C14 | H9 | 119.4° | 120.0° |
| C1 | N1 | C2 | 127.1° | 120.0° |
| N1 | C1 | O1 | 122.9° | 120.0° |
| C1 | N1 | H1 | 116.4° | 120.0° |
| N1 | C2 | C3 | 117.2° | 119.8° |
| N1 | C2 | C13 | 120.3° | 119.9° |
| C2 | N1 | H1 | 116.4° | 120.0° |
| C3 | C2 | C13 | 122.5° | 120.3° |
| C2 | C3 | C4 | 117.1° | 119.7° |
| C2 | C3 | H2 | 121.4° | 120.2° |
| C2 | C13 | C12 | 120.2° | 120.4° |
| C2 | C13 | H8 | 119.9° | 119.8° |
| C3 | C4 | N2 | 131.7° | 133.6° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C4 | C3 | H2 | 121.5° | 120.1° |
| C13 | C12 | C5 | 116.8° | 120.0° |
| C13 | C12 | H7 | 121.6° | 120.0° |
| C12 | C13 | H8 | 119.9° | 119.8° |
| N2 | C4 | C5 | 108.6° | 106.7° |
| C4 | N2 | C6 | 103.8° | 108.8° |
| C4 | C5 | C12 | 123.7° | 120.0° |
| C4 | C5 | O2 | 107.9° | 106.4° |
| N2 | C6 | O2 | 116.3° | 110.1° |
| N2 | C6 | C7 | 125.5° | 125.0° |
| C12 | C5 | O2 | 128.4° | 133.7° |
| C5 | C12 | H7 | 121.6° | 120.0° |
| C5 | O2 | C6 | 103.4° | 108.1° |
| O2 | C6 | C7 | 118.2° | 124.9° |
| C6 | C7 | C8 | 121.8° | 119.7° |
| C6 | C7 | N3 | 114.7° | 119.7° |
| C7 | C8 | C9 | 118.1° | 119.1° |
| C8 | C7 | N3 | 123.5° | 120.5° |
| C7 | C8 | H3 | 121.0° | 120.5° |
| C8 | C9 | C10 | 119.2° | 118.5° |
| C8 | C9 | H4 | 120.4° | 120.7° |
| C9 | C8 | H3 | 120.9° | 120.5° |
| C7 | N3 | C11 | 116.6° | 121.6° |
| C9 | C10 | C11 | 118.6° | 119.4° |
| C10 | C9 | H4 | 120.4° | 120.7° |
| C9 | C10 | H5 | 120.7° | 120.3° |
| N3 | C11 | C10 | 123.9° | 120.9° |
| N3 | C11 | H6 | 118.0° | 119.5° |
| C10 | C11 | H6 | 118.0° | 119.6° |
| C11 | C10 | H5 | 120.7° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C18 | C17 | H12 | 180.0° | 179.9° |
| C18 | N4 | C19 | C20 | 0.0° | 0.8° |
| N4 | C18 | C17 | C16 | 0.1° | 0.0° |
| N4 | C18 | C17 | H11 | 179.8° | 179.7° |
| C18 | N4 | C19 | H13 | 180.0° | 179.6° |
| C19 | N4 | C18 | C17 | 0.0° | 0.6° |
| N4 | C19 | C20 | H13 | 180.0° | 179.5° |
| N4 | C19 | C20 | C16 | 0.1° | 0.5° |
| C19 | N4 | C18 | H12 | 180.0° | 179.5° |
| N4 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C18 | C17 | C16 | C20 | 0.2° | 0.2° |
| C18 | C17 | C16 | C15 | 179.9° | 179.7° |
| C19 | C20 | C16 | C17 | 0.2° | 0.0° |
| C19 | C20 | C16 | H14 | 180.0° | 179.5° |
| C19 | C20 | C16 | C15 | 179.9° | 179.9° |
| C17 | C16 | C20 | C15 | 179.9° | 179.9° |
| C17 | C16 | C15 | C14 | 32.4° | 180.0° |
| C17 | C16 | C15 | H10 | 147.6° | 0.0° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| C17 | C16 | C20 | H14 | 179.9° | 179.5° |
| C20 | C16 | C15 | C14 | 147.5° | 0.0° |
| C20 | C16 | C17 | H11 | 179.8° | 180.0° |
| C20 | C16 | C15 | H10 | 32.5° | 180.0° |
| C16 | C20 | C19 | H13 | 179.9° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C1 | 175.9° | 179.9° |
| C15 | C16 | C17 | H11 | 0.1° | 0.1° |
| C16 | C15 | C14 | H9 | 4.1° | 0.1° |
| C15 | C16 | C20 | H14 | 0.0° | 0.6° |
| C15 | C14 | C1 | H9 | 180.0° | 179.9° |
| C15 | C14 | C1 | N1 | 164.9° | 180.0° |
| C15 | C14 | C1 | O1 | 14.4° | 0.1° |
| C14 | C1 | N1 | O1 | 179.4° | 179.9° |
| C14 | C1 | N1 | C2 | 174.5° | 174.8° |
| C14 | C1 | N1 | H1 | 5.6° | 5.1° |
| C1 | C14 | C15 | H10 | 4.1° | 0.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 138.5° | 146.6° |
| C1 | N1 | C2 | C13 | 41.0° | 33.5° |
| N1 | C1 | C14 | H9 | 15.0° | 0.1° |
| C2 | N1 | C1 | O1 | 4.9° | 5.3° |
| N1 | C2 | C3 | C13 | 179.4° | 179.9° |
| N1 | C2 | C3 | C4 | 179.5° | 180.0° |
| N1 | C2 | C13 | C12 | 179.9° | 179.9° |
| N1 | C2 | C3 | H2 | 0.5° | 0.0° |
| N1 | C2 | C13 | H8 | 0.1° | 0.1° |
| O1 | C1 | N1 | H1 | 175.1° | 174.8° |
| O1 | C1 | C14 | H9 | 165.6° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C13 | C12 | 0.7° | 0.1° |
| C2 | C3 | C4 | N2 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | N1 | H1 | 41.5° | 33.5° |
| C3 | C2 | C13 | H8 | 179.3° | 179.8° |
| C13 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C13 | C12 | H8 | 180.0° | 179.8° |
| C2 | C13 | C12 | C5 | 0.8° | 0.2° |
| C13 | C2 | C3 | H2 | 179.9° | 179.8° |
| C13 | C2 | N1 | H1 | 139.0° | 146.4° |
| C2 | C13 | C12 | H7 | 179.2° | 179.9° |
| C3 | C4 | N2 | C5 | 179.9° | 179.9° |
| C3 | C4 | N2 | C6 | 179.8° | 179.9° |
| C3 | C4 | C5 | C12 | 0.1° | 0.3° |
| C3 | C4 | C5 | O2 | 179.9° | 180.0° |
| C13 | C12 | C5 | C4 | 0.5° | 0.4° |
| C13 | C12 | C5 | H7 | 180.0° | 179.9° |
| C13 | C12 | C5 | O2 | 179.5° | 180.0° |
| N2 | C4 | C5 | C12 | 180.0° | 179.7° |
| N2 | C4 | C5 | O2 | 0.0° | 0.1° |
| C4 | N2 | C6 | O2 | 0.1° | 0.0° |
| C4 | N2 | C6 | C7 | 179.0° | 179.9° |
| N2 | C4 | C3 | H2 | 0.2° | 0.1° |
| C5 | C4 | N2 | C6 | 0.1° | 0.0° |
| C4 | C5 | C12 | O2 | 180.0° | 179.6° |
| C4 | C5 | O2 | C6 | 0.1° | 0.1° |
| C5 | C4 | C3 | H2 | 179.7° | 180.0° |
| C4 | C5 | C12 | H7 | 179.5° | 179.7° |
| N2 | C6 | O2 | C5 | 0.2° | 0.1° |
| N2 | C6 | O2 | C7 | 179.0° | 179.9° |
| N2 | C6 | C7 | C8 | 0.9° | 180.0° |
| N2 | C6 | C7 | N3 | 179.6° | 0.0° |
| C12 | C5 | O2 | C6 | 179.9° | 179.7° |
| C5 | C12 | C13 | H8 | 179.2° | 180.0° |
| C5 | O2 | C6 | C7 | 179.1° | 180.0° |
| O2 | C5 | C12 | H7 | 0.5° | 0.1° |
| O2 | C6 | C7 | C8 | 178.0° | 0.1° |
| O2 | C6 | C7 | N3 | 0.8° | 179.9° |
| C6 | C7 | C8 | N3 | 178.7° | 179.9° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C6 | C7 | N3 | C11 | 179.6° | 179.7° |
| C6 | C7 | C8 | H3 | 0.5° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | N3 | C11 | 0.8° | 0.4° |
| C7 | C8 | C9 | H4 | 179.6° | 179.8° |
| C9 | C8 | C7 | N3 | 0.9° | 0.1° |
| C8 | C9 | C10 | H4 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | C10 | H5 | 179.9° | 179.8° |
| C7 | N3 | C11 | C10 | 0.4° | 0.6° |
| N3 | C7 | C8 | H3 | 179.2° | 180.0° |
| C7 | N3 | C11 | H6 | 179.6° | 180.0° |
| C9 | C10 | C11 | N3 | 0.0° | 0.5° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 179.6° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| N3 | C11 | C10 | H6 | 180.0° | 179.4° |
| N3 | C11 | C10 | H5 | 179.9° | 179.5° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| H4 | C9 | C8 | H3 | 0.4° | 0.2° |
| H4 | C9 | C10 | H5 | 0.1° | 0.0° |
| H6 | C11 | C10 | H5 | 0.0° | 0.0° |
| H7 | C12 | C13 | H8 | 0.8° | 0.0° |
| H11 | C17 | C18 | H12 | 0.1° | 0.2° |
| H10 | C15 | C14 | H9 | 175.9° | 179.9° |
| H13 | C19 | C20 | H14 | 0.0° | 0.4° |
