A1C67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| O1 | C3 | doub | 1.21Å | 1.28Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.35Å | 1.31Å | |
| N1 | C4 | sing | 1.40Å | 1.40Å | |
| C19 | N7 | sing | 1.47Å | 1.52Å | |
| C21 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| N7 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| N7 | C18 | sing | 1.36Å | 1.32Å | Aromatic |
| C20 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.39Å | |
| C9 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C9 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N5 | sing | 1.46Å | 1.47Å | |
| C17 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C17 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.34Å | |
| C13 | N3 | sing | 1.41Å | 1.37Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C14 | doub | 1.31Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.3° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| O1 | C3 | C2 | 119.6° | 120.1° |
| O1 | C3 | N1 | 117.1° | 120.0° |
| C2 | C3 | N1 | 122.1° | 120.0° |
| C3 | C2 | H13 | 109.5° | 109.5° |
| C3 | C2 | H14 | 109.5° | 109.5° |
| C3 | N1 | C4 | 131.7° | 120.0° |
| C3 | N1 | H1 | 114.1° | 120.0° |
| N1 | C4 | C21 | 125.9° | 119.7° |
| N1 | C4 | C5 | 115.2° | 119.8° |
| C4 | N1 | H1 | 114.1° | 120.0° |
| C19 | N7 | C20 | 123.6° | 124.9° |
| C19 | N7 | C18 | 129.6° | 124.9° |
| N7 | C19 | H21 | 109.5° | 109.5° |
| N7 | C19 | H22 | 109.5° | 109.5° |
| N7 | C19 | H23 | 109.5° | 109.5° |
| C4 | C21 | C20 | 119.4° | 119.7° |
| C21 | C4 | C5 | 118.5° | 120.5° |
| C4 | C21 | H9 | 120.3° | 120.2° |
| C21 | C20 | N7 | 129.0° | 133.2° |
| C21 | C20 | C7 | 121.2° | 119.3° |
| C20 | C21 | H9 | 120.3° | 120.1° |
| C4 | C5 | C6 | 124.2° | 120.4° |
| C4 | C5 | H3 | 117.9° | 119.7° |
| C20 | N7 | C18 | 106.6° | 110.2° |
| N7 | C20 | C7 | 109.9° | 107.4° |
| N7 | C18 | C8 | 113.3° | 109.8° |
| N7 | C18 | H20 | 123.4° | 125.1° |
| C20 | C7 | C6 | 119.2° | 120.2° |
| C20 | C7 | C8 | 106.4° | 105.9° |
| C5 | C6 | C7 | 117.4° | 119.9° |
| C6 | C5 | H3 | 117.9° | 119.8° |
| C5 | C6 | H4 | 121.3° | 120.1° |
| C18 | C8 | C7 | 103.8° | 106.6° |
| C18 | C8 | C9 | 125.1° | 126.7° |
| C8 | C18 | H20 | 123.4° | 125.1° |
| C6 | C7 | C8 | 134.4° | 133.9° |
| C7 | C6 | H4 | 121.3° | 120.1° |
| C7 | C8 | C9 | 131.1° | 126.7° |
| C8 | C9 | C10 | 119.1° | 120.6° |
| C8 | C9 | N6 | 122.1° | 120.5° |
| C10 | C9 | N6 | 118.4° | 118.9° |
| C9 | C10 | C11 | 118.7° | 118.5° |
| C9 | C10 | H5 | 120.7° | 120.7° |
| C9 | N6 | C12 | 121.9° | 120.5° |
| C16 | C15 | N5 | 111.2° | 109.5° |
| C16 | C15 | H6 | 109.0° | 109.4° |
| C16 | C15 | H7 | 109.0° | 109.4° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.4° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C10 | C11 | N2 | 122.7° | 119.3° |
| C11 | C10 | H5 | 120.6° | 120.8° |
| C10 | C11 | H15 | 118.7° | 120.4° |
| N6 | C12 | N2 | 121.4° | 121.7° |
| N6 | C12 | N3 | 123.5° | 119.1° |
| C15 | N5 | C17 | 126.1° | 126.0° |
| C15 | N5 | N4 | 125.1° | 126.1° |
| N5 | C15 | H6 | 109.0° | 109.5° |
| N5 | C15 | H7 | 109.0° | 109.5° |
| N5 | C17 | C13 | 107.9° | 107.6° |
| C17 | N5 | N4 | 108.7° | 107.9° |
| N5 | C17 | H8 | 126.0° | 126.3° |
| C17 | C13 | N3 | 131.4° | 126.1° |
| C17 | C13 | C14 | 107.1° | 107.8° |
| C13 | C17 | H8 | 126.0° | 126.2° |
| C11 | N2 | C12 | 116.2° | 121.0° |
| N2 | C11 | H15 | 118.6° | 120.3° |
| N5 | N4 | C14 | 108.6° | 108.4° |
| N2 | C12 | N3 | 115.1° | 119.2° |
| C12 | N3 | C13 | 124.8° | 120.0° |
| C12 | N3 | H2 | 117.6° | 120.0° |
| N3 | C13 | C14 | 121.3° | 126.1° |
| C13 | N3 | H2 | 117.6° | 120.0° |
| C13 | C14 | N4 | 107.6° | 108.4° |
| C13 | C14 | H16 | 126.2° | 125.8° |
| N4 | C14 | H16 | 126.2° | 125.8° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H19 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O1 | 59.8° | 0.0° |
| C1 | C2 | C3 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | N1 | 133.4° | 180.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H12 | 120.0° | 119.9° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| O1 | C3 | C2 | N1 | 166.8° | 180.0° |
| O1 | C3 | N1 | C4 | 15.5° | 4.6° |
| O1 | C3 | N1 | H1 | 164.5° | 175.2° |
| O1 | C3 | C2 | H13 | 60.1° | 120.0° |
| O1 | C3 | C2 | H14 | 179.8° | 120.0° |
| C2 | C3 | N1 | C4 | 177.4° | 175.4° |
| C2 | C3 | N1 | H1 | 2.6° | 4.9° |
| C3 | C2 | C1 | H10 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.1° |
| C3 | C2 | H13 | H14 | 120.1° | 120.0° |
| C3 | N1 | C4 | H1 | 180.0° | 179.8° |
| C3 | N1 | C4 | C21 | 32.5° | 35.4° |
| C3 | N1 | C4 | C5 | 154.8° | 144.9° |
| N1 | C3 | C2 | H13 | 106.6° | 60.0° |
| N1 | C3 | C2 | H14 | 13.4° | 60.0° |
| N1 | C4 | C21 | C5 | 172.4° | 179.7° |
| N1 | C4 | C21 | C20 | 176.9° | 179.8° |
| N1 | C4 | C5 | C6 | 178.2° | 180.0° |
| N1 | C4 | C5 | H3 | 1.8° | 0.0° |
| N1 | C4 | C21 | H9 | 3.1° | 0.0° |
| C19 | N7 | C20 | C21 | 5.9° | 0.3° |
| C19 | N7 | C20 | C18 | 175.6° | 180.0° |
| C19 | N7 | C20 | C7 | 176.4° | 180.0° |
| C19 | N7 | C18 | C8 | 175.0° | 179.9° |
| C19 | N7 | C18 | H20 | 5.0° | 0.0° |
| N7 | C19 | H21 | H22 | 120.0° | 120.0° |
| N7 | C19 | H21 | H23 | 120.0° | 120.0° |
| N7 | C19 | H22 | H23 | 120.0° | 120.0° |
| C4 | C21 | C20 | H9 | 180.0° | 179.8° |
| C4 | C21 | C20 | N7 | 179.1° | 179.8° |
| C4 | C21 | C20 | C7 | 1.7° | 0.5° |
| C21 | C4 | C5 | C6 | 5.0° | 0.3° |
| C21 | C4 | N1 | H1 | 147.5° | 144.4° |
| C21 | C4 | C5 | H3 | 175.0° | 179.8° |
| C20 | C21 | C4 | C5 | 4.4° | 0.5° |
| C21 | C20 | N7 | C7 | 177.6° | 179.7° |
| C21 | C20 | N7 | C18 | 178.4° | 179.7° |
| C21 | C20 | C7 | C6 | 1.0° | 0.2° |
| C21 | C20 | C7 | C8 | 179.4° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.3° | 0.0° |
| C5 | C4 | N1 | H1 | 25.2° | 35.4° |
| C4 | C5 | C6 | H4 | 177.7° | 179.9° |
| C5 | C4 | C21 | H9 | 175.6° | 179.8° |
| C20 | N7 | C18 | C8 | 0.3° | 0.0° |
| N7 | C20 | C7 | C6 | 176.9° | 180.0° |
| N7 | C20 | C7 | C8 | 1.6° | 0.0° |
| N7 | C20 | C21 | H9 | 0.9° | 0.1° |
| C20 | N7 | C18 | H20 | 179.7° | 180.0° |
| C20 | N7 | C19 | H21 | 180.0° | 90.0° |
| C20 | N7 | C19 | H22 | 60.0° | 150.0° |
| C20 | N7 | C19 | H23 | 60.0° | 29.9° |
| C18 | N7 | C20 | C7 | 0.8° | 0.0° |
| N7 | C18 | C8 | H20 | 180.0° | 179.9° |
| N7 | C18 | C8 | C7 | 1.3° | 0.0° |
| N7 | C18 | C8 | C9 | 179.7° | 180.0° |
| C18 | N7 | C19 | H21 | 5.5° | 90.0° |
| C18 | N7 | C19 | H22 | 125.5° | 30.0° |
| C18 | N7 | C19 | H23 | 114.5° | 150.0° |
| C20 | C7 | C6 | C5 | 0.6° | 0.0° |
| C20 | C7 | C8 | C18 | 1.6° | 0.0° |
| C20 | C7 | C6 | C8 | 177.9° | 179.9° |
| C20 | C7 | C8 | C9 | 180.0° | 180.0° |
| C20 | C7 | C6 | H4 | 179.4° | 180.0° |
| C7 | C20 | C21 | H9 | 178.3° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C18 | C8 | C7 | C6 | 176.5° | 180.0° |
| C18 | C8 | C7 | C9 | 178.3° | 180.0° |
| C18 | C8 | C9 | C10 | 158.2° | 0.0° |
| C18 | C8 | C9 | N6 | 29.6° | 180.0° |
| C6 | C7 | C8 | C9 | 1.8° | 0.0° |
| C7 | C6 | C5 | H3 | 177.7° | 180.0° |
| C7 | C8 | C9 | C10 | 23.8° | 180.0° |
| C7 | C8 | C9 | N6 | 148.5° | 0.0° |
| C8 | C7 | C6 | H4 | 1.4° | 0.1° |
| C7 | C8 | C18 | H20 | 178.7° | 180.0° |
| C8 | C9 | C10 | N6 | 172.6° | 180.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | N6 | C12 | 177.3° | 179.5° |
| C8 | C9 | C10 | H5 | 0.5° | 0.2° |
| C9 | C8 | C18 | H20 | 0.3° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | N6 | C12 | 4.9° | 0.5° |
| C9 | C10 | C11 | N2 | 9.2° | 0.3° |
| C9 | C10 | C11 | H15 | 170.8° | 179.8° |
| N6 | C9 | C10 | C11 | 6.9° | 0.0° |
| C9 | N6 | C12 | N2 | 4.6° | 0.8° |
| C9 | N6 | C12 | N3 | 177.7° | 179.8° |
| N6 | C9 | C10 | H5 | 173.1° | 179.8° |
| C16 | C15 | N5 | H6 | 120.3° | 120.0° |
| C16 | C15 | N5 | H7 | 120.3° | 120.0° |
| C16 | C15 | N5 | C17 | 118.5° | 125.0° |
| C16 | C15 | N5 | N4 | 63.4° | 54.8° |
| C16 | C15 | H6 | H7 | 119.2° | 119.9° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H19 | 120.0° | 120.1° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C10 | C11 | N2 | H15 | 180.0° | 180.0° |
| C10 | C11 | N2 | C12 | 8.5° | 0.0° |
| N6 | C12 | N2 | C11 | 6.1° | 0.6° |
| N6 | C12 | N2 | N3 | 177.9° | 179.4° |
| N6 | C12 | N3 | C13 | 0.4° | 179.5° |
| N6 | C12 | N3 | H2 | 179.7° | 0.6° |
| C15 | N5 | C17 | N4 | 178.4° | 179.8° |
| C15 | N5 | C17 | C13 | 178.5° | 180.0° |
| C15 | N5 | N4 | C14 | 179.5° | 179.9° |
| N5 | C15 | H6 | H7 | 119.2° | 120.1° |
| C15 | N5 | C17 | H8 | 1.5° | 0.0° |
| N5 | C15 | C16 | H17 | 180.0° | 60.0° |
| N5 | C15 | C16 | H18 | 60.0° | 60.0° |
| N5 | C15 | C16 | H19 | 60.0° | 180.0° |
| N5 | C17 | C13 | H8 | 180.0° | 180.0° |
| N5 | C17 | C13 | N3 | 176.8° | 180.0° |
| N5 | C17 | C13 | C14 | 0.8° | 0.3° |
| C17 | N5 | N4 | C14 | 1.1° | 0.0° |
| C17 | N5 | C15 | H6 | 1.8° | 115.0° |
| C17 | N5 | C15 | H7 | 121.3° | 5.0° |
| C13 | C17 | N5 | N4 | 0.1° | 0.2° |
| C17 | C13 | N3 | C12 | 0.2° | 179.7° |
| C17 | C13 | N3 | C14 | 175.4° | 179.7° |
| C17 | C13 | C14 | N4 | 1.5° | 0.2° |
| C17 | C13 | N3 | H2 | 179.8° | 0.4° |
| C17 | C13 | C14 | H16 | 178.5° | 179.7° |
| C11 | N2 | C12 | N3 | 176.0° | 180.0° |
| N2 | C11 | C10 | H5 | 170.8° | 180.0° |
| N5 | N4 | C14 | C13 | 1.6° | 0.1° |
| N4 | N5 | C15 | H6 | 176.4° | 65.2° |
| N4 | N5 | C15 | H7 | 56.9° | 174.8° |
| N4 | N5 | C17 | H8 | 179.9° | 179.8° |
| N5 | N4 | C14 | H16 | 178.4° | 179.8° |
| N2 | C12 | N3 | C13 | 177.5° | 0.1° |
| N2 | C12 | N3 | H2 | 2.5° | 180.0° |
| C12 | N2 | C11 | H15 | 171.5° | 180.0° |
| C12 | N3 | C13 | H2 | 180.0° | 179.9° |
| C12 | N3 | C13 | C14 | 175.6° | 0.1° |
| N3 | C13 | C14 | N4 | 177.9° | 180.0° |
| N3 | C13 | C17 | H8 | 3.2° | 0.0° |
| N3 | C13 | C14 | H16 | 2.1° | 0.0° |
| C13 | C14 | N4 | H16 | 180.0° | 180.0° |
| C14 | C13 | N3 | H2 | 4.4° | 180.0° |
| C14 | C13 | C17 | H8 | 179.1° | 179.7° |
| H3 | C5 | C6 | H4 | 2.3° | 0.0° |
| H5 | C10 | C11 | H15 | 9.2° | 0.0° |
| H6 | C15 | C16 | H17 | 59.7° | 180.0° |
| H6 | C15 | C16 | H18 | 60.3° | 60.0° |
| H6 | C15 | C16 | H19 | 179.7° | 59.9° |
| H7 | C15 | C16 | H17 | 59.7° | 60.1° |
| H7 | C15 | C16 | H18 | 179.8° | 180.0° |
| H7 | C15 | C16 | H19 | 60.2° | 60.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C1 | C2 | H13 | 60.0° | 180.0° |
| H10 | C1 | C2 | H14 | 60.0° | 60.0° |
| H11 | C1 | C2 | H13 | 60.0° | 60.0° |
| H11 | C1 | C2 | H14 | 180.0° | 60.0° |
| H12 | C1 | C2 | H13 | 180.0° | 59.9° |
| H12 | C1 | C2 | H14 | 60.0° | 179.9° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
