A1CGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C13 | doub | 1.22Å | 1.23Å | |
| C16 | C15 | sing | 1.47Å | 1.47Å | |
| C13 | N3 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | doub | 1.35Å | 1.33Å | |
| N3 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | O1 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.30Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N4 | C18 | 117.0° | 122.1° |
| N4 | C19 | C20 | 123.5° | 120.9° |
| N4 | C19 | H14 | 118.2° | 119.5° |
| N4 | C18 | C17 | 123.5° | 120.9° |
| N4 | C18 | H13 | 118.3° | 119.5° |
| C19 | C20 | C16 | 119.7° | 119.0° |
| C20 | C19 | H14 | 118.3° | 119.5° |
| C19 | C20 | H15 | 120.2° | 120.5° |
| C18 | C17 | C16 | 119.7° | 119.0° |
| C18 | C17 | H12 | 120.1° | 120.5° |
| C17 | C18 | H13 | 118.2° | 119.6° |
| C20 | C16 | C17 | 116.7° | 118.1° |
| C20 | C16 | C15 | 120.4° | 120.9° |
| C16 | C20 | H15 | 120.2° | 120.6° |
| C17 | C16 | C15 | 122.9° | 120.9° |
| C16 | C17 | H12 | 120.2° | 120.5° |
| O2 | C13 | N3 | 121.5° | 120.0° |
| O2 | C13 | C14 | 121.3° | 120.1° |
| C16 | C15 | C14 | 132.6° | 120.0° |
| C16 | C15 | H11 | 113.7° | 120.0° |
| N3 | C13 | C14 | 117.2° | 119.9° |
| C13 | N3 | C12 | 135.4° | 120.0° |
| C13 | N3 | H9 | 112.3° | 120.1° |
| C13 | C14 | C15 | 122.5° | 120.0° |
| C13 | C14 | H10 | 118.8° | 120.1° |
| C15 | C14 | H10 | 118.7° | 119.9° |
| C14 | C15 | H11 | 113.7° | 120.0° |
| N3 | C12 | C11 | 118.3° | 119.9° |
| N3 | C12 | C21 | 120.0° | 119.9° |
| C12 | N3 | H9 | 112.3° | 120.0° |
| C11 | C12 | C21 | 121.6° | 120.3° |
| C12 | C11 | C10 | 120.7° | 120.4° |
| C12 | C11 | H8 | 119.6° | 119.7° |
| C12 | C21 | C8 | 117.4° | 119.7° |
| C12 | C21 | H16 | 121.3° | 120.2° |
| C11 | C10 | C9 | 116.8° | 120.0° |
| C10 | C11 | H8 | 119.6° | 119.8° |
| C11 | C10 | H7 | 121.6° | 119.9° |
| C21 | C8 | C9 | 120.3° | 119.7° |
| C21 | C8 | N2 | 130.9° | 133.7° |
| C8 | C21 | H16 | 121.3° | 120.1° |
| C10 | C9 | C8 | 123.1° | 119.9° |
| C10 | C9 | O1 | 129.1° | 133.7° |
| C9 | C10 | H7 | 121.6° | 120.0° |
| C9 | C8 | N2 | 108.8° | 106.6° |
| C8 | C9 | O1 | 107.8° | 106.4° |
| C8 | N2 | C7 | 103.9° | 108.8° |
| C9 | O1 | C7 | 103.3° | 108.1° |
| N2 | C7 | O1 | 116.2° | 110.1° |
| N2 | C7 | C3 | 122.0° | 124.9° |
| O1 | C7 | C3 | 121.8° | 125.0° |
| C7 | C3 | N1 | 114.1° | 119.7° |
| C7 | C3 | C2 | 123.7° | 119.8° |
| N1 | C3 | C2 | 122.2° | 120.5° |
| C3 | N1 | C4 | 118.2° | 121.6° |
| C3 | C2 | C1 | 121.4° | 120.5° |
| C3 | C2 | C6 | 117.9° | 119.1° |
| C1 | C2 | C6 | 120.7° | 120.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| N1 | C4 | C5 | 123.6° | 120.9° |
| N1 | C4 | H4 | 118.2° | 119.6° |
| C2 | C6 | C5 | 120.0° | 118.5° |
| C2 | C6 | H6 | 120.0° | 120.7° |
| C4 | C5 | C6 | 118.0° | 119.3° |
| C5 | C4 | H4 | 118.2° | 119.5° |
| C4 | C5 | H5 | 120.9° | 120.4° |
| C6 | C5 | H5 | 121.0° | 120.3° |
| C5 | C6 | H6 | 120.0° | 120.7° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C19 | C20 | H14 | 180.0° | 179.9° |
| C19 | N4 | C18 | C17 | 0.1° | 0.2° |
| N4 | C19 | C20 | C16 | 0.3° | 0.1° |
| C19 | N4 | C18 | H13 | 180.0° | 179.8° |
| N4 | C19 | C20 | H15 | 179.7° | 179.9° |
| C18 | N4 | C19 | C20 | 0.0° | 0.2° |
| N4 | C18 | C17 | H13 | 180.0° | 180.0° |
| N4 | C18 | C17 | C16 | 0.1° | 0.0° |
| N4 | C18 | C17 | H12 | 179.8° | 180.0° |
| C18 | N4 | C19 | H14 | 180.0° | 179.7° |
| C19 | C20 | C16 | H15 | 180.0° | 180.0° |
| C19 | C20 | C16 | C17 | 0.5° | 0.3° |
| C19 | C20 | C16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C20 | 0.4° | 0.3° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C20 | C16 | C17 | C15 | 179.5° | 179.7° |
| C20 | C16 | C15 | C14 | 112.9° | 42.4° |
| C20 | C16 | C15 | H11 | 67.1° | 137.6° |
| C20 | C16 | C17 | H12 | 179.6° | 179.7° |
| C16 | C20 | C19 | H14 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 67.7° | 137.9° |
| C17 | C16 | C15 | H11 | 112.3° | 42.1° |
| C16 | C17 | C18 | H13 | 179.8° | 179.9° |
| C17 | C16 | C20 | H15 | 179.5° | 179.7° |
| O2 | C13 | N3 | C14 | 179.9° | 180.0° |
| O2 | C13 | C14 | C15 | 6.6° | 7.1° |
| O2 | C13 | N3 | C12 | 174.0° | 5.0° |
| O2 | C13 | C14 | H10 | 173.4° | 172.9° |
| O2 | C13 | N3 | H9 | 6.0° | 175.0° |
| C16 | C15 | C14 | C13 | 3.8° | 13.5° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 176.2° | 166.6° |
| C15 | C16 | C17 | H12 | 0.1° | 0.0° |
| C15 | C16 | C20 | H15 | 0.0° | 0.0° |
| N3 | C13 | C14 | C15 | 173.3° | 172.9° |
| C13 | N3 | C12 | H9 | 180.0° | 180.0° |
| C13 | N3 | C12 | C11 | 149.2° | 35.5° |
| C13 | N3 | C12 | C21 | 34.2° | 144.5° |
| N3 | C13 | C14 | H10 | 6.7° | 7.1° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | N3 | C12 | 5.9° | 175.0° |
| C13 | C14 | C15 | H11 | 176.2° | 166.5° |
| C14 | C13 | N3 | H9 | 174.1° | 5.0° |
| N3 | C12 | C11 | C21 | 176.5° | 180.0° |
| N3 | C12 | C11 | C10 | 178.5° | 180.0° |
| N3 | C12 | C21 | C8 | 178.5° | 180.0° |
| N3 | C12 | C11 | H8 | 1.5° | 0.3° |
| N3 | C12 | C21 | H16 | 1.6° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C11 | C12 | C21 | C8 | 2.0° | 0.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C11 | C12 | C21 | H16 | 178.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.1° | 179.7° |
| C11 | C12 | N3 | H9 | 30.8° | 144.5° |
| C21 | C12 | C11 | C10 | 1.9° | 0.0° |
| C12 | C21 | C8 | H16 | 180.0° | 179.9° |
| C12 | C21 | C8 | C9 | 1.1° | 0.1° |
| C12 | C21 | C8 | N2 | 179.0° | 180.0° |
| C21 | C12 | C11 | H8 | 178.1° | 179.7° |
| C21 | C12 | N3 | H9 | 145.8° | 35.5° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | O1 | 179.9° | 179.9° |
| C21 | C8 | C9 | C10 | 0.1° | 0.1° |
| C21 | C8 | C9 | N2 | 179.9° | 179.9° |
| C21 | C8 | C9 | O1 | 179.8° | 180.0° |
| C21 | C8 | N2 | C7 | 179.4° | 180.0° |
| C10 | C9 | C8 | O1 | 179.9° | 179.9° |
| C10 | C9 | C8 | N2 | 179.9° | 180.0° |
| C10 | C9 | O1 | C7 | 179.7° | 179.9° |
| C9 | C10 | C11 | H8 | 179.1° | 179.7° |
| C9 | C8 | N2 | C7 | 0.5° | 0.1° |
| C8 | C9 | O1 | C7 | 0.3° | 0.0° |
| C9 | C8 | C21 | H16 | 178.9° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.8° |
| N2 | C8 | C9 | O1 | 0.1° | 0.1° |
| C8 | N2 | C7 | O1 | 0.7° | 0.0° |
| C8 | N2 | C7 | C3 | 179.9° | 180.0° |
| N2 | C8 | C21 | H16 | 1.0° | 0.1° |
| C9 | O1 | C7 | N2 | 0.7° | 0.0° |
| C9 | O1 | C7 | C3 | 179.9° | 179.9° |
| O1 | C9 | C10 | H7 | 0.1° | 0.4° |
| N2 | C7 | O1 | C3 | 179.2° | 179.9° |
| N2 | C7 | C3 | N1 | 35.4° | 43.9° |
| N2 | C7 | C3 | C2 | 143.4° | 136.3° |
| O1 | C7 | C3 | N1 | 143.8° | 136.2° |
| O1 | C7 | C3 | C2 | 37.4° | 43.6° |
| C7 | C3 | N1 | C2 | 178.9° | 179.7° |
| C7 | C3 | C2 | C1 | 0.5° | 0.3° |
| C7 | C3 | N1 | C4 | 179.6° | 179.7° |
| C7 | C3 | C2 | C6 | 179.4° | 179.7° |
| N1 | C3 | C2 | C1 | 179.2° | 180.0° |
| N1 | C3 | C2 | C6 | 0.6° | 0.1° |
| C3 | N1 | C4 | C5 | 0.3° | 0.0° |
| C3 | N1 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 179.8° | 180.0° |
| C2 | C3 | N1 | C4 | 0.7° | 0.0° |
| C3 | C2 | C6 | C5 | 0.1° | 0.0° |
| C3 | C2 | C6 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 90.1° | 94.2° |
| C3 | C2 | C1 | H3 | 149.9° | 145.8° |
| C3 | C2 | C1 | H1 | 29.9° | 25.8° |
| C1 | C2 | C6 | C5 | 179.7° | 180.0° |
| C1 | C2 | C6 | H6 | 0.3° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4 | 180.0° | 180.0° |
| N1 | C4 | C5 | C6 | 0.1° | 0.0° |
| N1 | C4 | C5 | H5 | 179.9° | 180.0° |
| C2 | C6 | C5 | C4 | 0.2° | 0.0° |
| C2 | C6 | C5 | H6 | 180.0° | 179.9° |
| C2 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C2 | C1 | H2 | 90.1° | 85.8° |
| C6 | C2 | C1 | H3 | 29.9° | 34.2° |
| C6 | C2 | C1 | H1 | 149.9° | 154.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| H8 | C11 | C10 | H7 | 0.9° | 0.0° |
| H10 | C14 | C15 | H11 | 3.8° | 13.4° |
| H12 | C17 | C18 | H13 | 0.2° | 0.0° |
| H14 | C19 | C20 | H15 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
