A1C37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C12 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.49Å | 1.48Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.38Å | |
| C8 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.41Å | 1.47Å | Aromatic |
| C10 | N5 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
| N6 | C11 | sing | 1.37Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.35Å | |
| C18 | F2 | sing | 1.40Å | 1.40Å | |
| C18 | F3 | sing | 1.40Å | 1.40Å | |
| C18 | F4 | sing | 1.40Å | 1.40Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 107.8° | 109.5° |
| C1 | C2 | C12 | 110.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| N1 | C2 | C12 | 112.1° | 109.5° |
| C2 | N1 | C3 | 121.5° | 119.9° |
| C2 | N1 | C4 | 117.2° | 120.0° |
| N1 | C2 | H4 | 109.2° | 109.4° |
| C2 | C12 | C13 | 120.6° | 120.0° |
| C2 | C12 | C17 | 118.7° | 120.0° |
| C12 | C2 | H4 | 108.6° | 109.4° |
| C3 | N1 | C4 | 121.4° | 120.0° |
| N1 | C3 | H5 | 109.5° | 109.5° |
| N1 | C3 | H6 | 109.5° | 109.5° |
| N1 | C3 | H7 | 109.5° | 109.5° |
| N1 | C4 | O1 | 120.7° | 120.0° |
| N1 | C4 | C5 | 119.4° | 120.0° |
| O1 | C4 | C5 | 119.8° | 120.0° |
| C4 | C5 | O2 | 115.7° | 120.0° |
| C4 | C5 | N2 | 122.3° | 120.0° |
| O2 | C5 | N2 | 122.0° | 120.0° |
| C5 | N2 | C6 | 124.9° | 120.0° |
| C5 | N2 | H8 | 117.5° | 120.0° |
| N2 | C6 | C7 | 122.4° | 120.6° |
| N2 | C6 | C11 | 119.5° | 120.6° |
| C6 | N2 | H8 | 117.5° | 120.0° |
| C7 | C6 | C11 | 118.0° | 118.8° |
| C6 | C7 | N3 | 123.2° | 121.4° |
| C6 | C7 | H9 | 118.3° | 119.2° |
| C6 | C11 | C9 | 117.4° | 118.4° |
| C6 | C11 | N6 | 135.3° | 134.8° |
| C7 | N3 | C8 | 124.2° | 122.4° |
| N3 | C7 | H9 | 118.4° | 119.4° |
| N3 | C8 | N4 | 120.3° | 119.9° |
| N3 | C8 | C9 | 119.4° | 120.2° |
| N4 | C8 | C9 | 120.3° | 119.9° |
| C8 | N4 | H10 | 109.5° | 120.0° |
| C8 | N4 | H11 | 109.5° | 120.0° |
| C8 | C9 | C10 | 135.9° | 134.3° |
| C8 | C9 | C11 | 117.6° | 118.8° |
| C10 | C9 | C11 | 106.4° | 106.9° |
| C9 | C10 | N5 | 107.6° | 108.6° |
| C9 | C10 | H12 | 126.2° | 125.8° |
| C9 | C11 | N6 | 107.3° | 106.8° |
| C10 | N5 | N6 | 110.2° | 109.7° |
| N5 | C10 | H12 | 126.2° | 125.7° |
| N5 | N6 | C11 | 108.4° | 108.1° |
| N5 | N6 | H13 | 125.8° | 126.0° |
| C11 | N6 | H13 | 125.7° | 125.9° |
| C13 | C12 | C17 | 120.7° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C12 | C13 | H14 | 120.4° | 120.0° |
| C12 | C17 | C16 | 120.2° | 119.9° |
| C12 | C17 | F1 | 120.0° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | H14 | 120.4° | 120.0° |
| C13 | C14 | H15 | 120.1° | 119.9° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | C18 | 119.7° | 120.0° |
| C15 | C14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C18 | 119.5° | 120.0° |
| C15 | C16 | C17 | 119.2° | 119.9° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C15 | C18 | F2 | 108.8° | 109.5° |
| C15 | C18 | F3 | 109.7° | 109.5° |
| C15 | C18 | F4 | 109.3° | 109.5° |
| C16 | C17 | F1 | 119.8° | 120.0° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| F2 | C18 | F3 | 110.5° | 109.5° |
| F2 | C18 | F4 | 109.9° | 109.4° |
| F3 | C18 | F4 | 108.6° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | N4 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C12 | 122.3° | 120.1° |
| C1 | C2 | N1 | H4 | 117.3° | 120.0° |
| C1 | C2 | C12 | H4 | 118.7° | 120.0° |
| C1 | C2 | N1 | C3 | 68.6° | 65.0° |
| C1 | C2 | N1 | C4 | 110.8° | 115.2° |
| C1 | C2 | C12 | C13 | 20.0° | 16.2° |
| C1 | C2 | C12 | C17 | 158.7° | 163.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | C2 | C12 | H4 | 120.8° | 119.9° |
| C2 | N1 | C3 | C4 | 179.4° | 179.7° |
| C2 | N1 | C4 | O1 | 0.5° | 5.5° |
| C2 | N1 | C4 | C5 | 177.1° | 174.6° |
| N1 | C2 | C12 | C13 | 100.6° | 103.9° |
| N1 | C2 | C12 | C17 | 80.7° | 76.1° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | N1 | C3 | H5 | 180.0° | 125.1° |
| C2 | N1 | C3 | H6 | 60.0° | 5.1° |
| C2 | N1 | C3 | H7 | 60.0° | 115.0° |
| C12 | C2 | N1 | C3 | 53.7° | 55.0° |
| C12 | C2 | N1 | C4 | 126.9° | 124.7° |
| C2 | C12 | C13 | C17 | 178.7° | 180.0° |
| C2 | C12 | C13 | C14 | 179.6° | 180.0° |
| C2 | C12 | C17 | C16 | 179.1° | 179.4° |
| C2 | C12 | C17 | F1 | 1.2° | 0.0° |
| C2 | C12 | C13 | H14 | 0.4° | 0.3° |
| C12 | C2 | C1 | H1 | 56.9° | 60.1° |
| C12 | C2 | C1 | H2 | 63.1° | 180.0° |
| C12 | C2 | C1 | H3 | 176.9° | 60.0° |
| C3 | N1 | C4 | O1 | 179.0° | 174.8° |
| C3 | N1 | C4 | C5 | 2.3° | 5.2° |
| C3 | N1 | C2 | H4 | 174.1° | 175.0° |
| N1 | C3 | H5 | H6 | 120.0° | 120.1° |
| N1 | C3 | H5 | H7 | 120.0° | 120.0° |
| N1 | C3 | H6 | H7 | 120.0° | 120.0° |
| N1 | C4 | O1 | C5 | 176.6° | 180.0° |
| N1 | C4 | C5 | O2 | 68.5° | 5.0° |
| N1 | C4 | C5 | N2 | 111.5° | 174.9° |
| C4 | N1 | C2 | H4 | 6.5° | 4.8° |
| C4 | N1 | C3 | H5 | 0.6° | 55.2° |
| C4 | N1 | C3 | H6 | 119.4° | 175.2° |
| C4 | N1 | C3 | H7 | 120.6° | 64.8° |
| O1 | C4 | C5 | O2 | 108.2° | 174.9° |
| O1 | C4 | C5 | N2 | 71.9° | 5.2° |
| C4 | C5 | O2 | N2 | 179.9° | 179.9° |
| C4 | C5 | N2 | C6 | 177.8° | 175.0° |
| C4 | C5 | N2 | H8 | 2.2° | 5.0° |
| O2 | C5 | N2 | C6 | 2.3° | 4.9° |
| O2 | C5 | N2 | H8 | 177.8° | 175.1° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 35.9° | 33.2° |
| C5 | N2 | C6 | C11 | 146.8° | 146.8° |
| N2 | C6 | C7 | C11 | 177.3° | 180.0° |
| N2 | C6 | C7 | N3 | 178.1° | 180.0° |
| N2 | C6 | C11 | C9 | 178.2° | 180.0° |
| N2 | C6 | C11 | N6 | 2.3° | 0.0° |
| N2 | C6 | C7 | H9 | 1.9° | 0.0° |
| C6 | C7 | N3 | H9 | 180.0° | 179.9° |
| C6 | C7 | N3 | C8 | 0.3° | 0.0° |
| C7 | C6 | C11 | C9 | 0.8° | 0.0° |
| C7 | C6 | C11 | N6 | 179.6° | 180.0° |
| C7 | C6 | N2 | H8 | 144.1° | 146.8° |
| C11 | C6 | C7 | N3 | 0.9° | 0.0° |
| C6 | C11 | C9 | C8 | 0.3° | 0.0° |
| C6 | C11 | C9 | C10 | 179.6° | 180.0° |
| C6 | C11 | C9 | N6 | 179.6° | 180.0° |
| C6 | C11 | N6 | N5 | 179.6° | 180.0° |
| C11 | C6 | C7 | H9 | 179.1° | 180.0° |
| C11 | C6 | N2 | H8 | 33.2° | 33.2° |
| C6 | C11 | N6 | H13 | 0.4° | 0.1° |
| C7 | N3 | C8 | N4 | 179.6° | 179.9° |
| C7 | N3 | C8 | C9 | 0.3° | 0.0° |
| N3 | C8 | N4 | C9 | 179.9° | 180.0° |
| N3 | C8 | C9 | C10 | 179.9° | 180.0° |
| N3 | C8 | C9 | C11 | 0.3° | 0.0° |
| C8 | N3 | C7 | H9 | 179.7° | 180.0° |
| N3 | C8 | N4 | H10 | 0.0° | 0.1° |
| N3 | C8 | N4 | H11 | 120.0° | 180.0° |
| N4 | C8 | C9 | C10 | 0.2° | 0.0° |
| N4 | C8 | C9 | C11 | 179.7° | 180.0° |
| C8 | N4 | H10 | H11 | 120.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | N5 | 180.0° | 180.0° |
| C8 | C9 | C11 | N6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 0.0° | 0.0° |
| C9 | C8 | N4 | H10 | 179.9° | 180.0° |
| C9 | C8 | N4 | H11 | 59.9° | 0.0° |
| C9 | C10 | N5 | H12 | 180.0° | 179.9° |
| C9 | C10 | N5 | N6 | 0.2° | 0.1° |
| C10 | C9 | C11 | N6 | 0.0° | 0.0° |
| C11 | C9 | C10 | N5 | 0.1° | 0.0° |
| C9 | C11 | N6 | N5 | 0.1° | 0.1° |
| C11 | C9 | C10 | H12 | 179.9° | 180.0° |
| C9 | C11 | N6 | H13 | 179.9° | 179.9° |
| C10 | N5 | N6 | C11 | 0.2° | 0.1° |
| C10 | N5 | N6 | H13 | 179.8° | 180.0° |
| N5 | N6 | C11 | H13 | 180.0° | 179.9° |
| N6 | N5 | C10 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.8° | 0.2° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C13 | C12 | C17 | F1 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 179.2° | 179.7° |
| C13 | C12 | C2 | H4 | 138.6° | 136.2° |
| C17 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.9° |
| C12 | C17 | C16 | F1 | 179.7° | 179.4° |
| C17 | C12 | C13 | H14 | 179.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.8° | 179.2° |
| C17 | C12 | C2 | H4 | 40.0° | 43.8° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | C18 | 179.8° | 179.5° |
| C14 | C15 | C16 | C18 | 179.9° | 179.4° |
| C14 | C15 | C16 | C17 | 0.4° | 0.7° |
| C14 | C15 | C18 | F2 | 31.3° | 90.6° |
| C14 | C15 | C18 | F3 | 89.6° | 29.4° |
| C14 | C15 | C18 | F4 | 151.4° | 149.4° |
| C15 | C14 | C13 | H14 | 179.2° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 179.5° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | F1 | 179.4° | 179.7° |
| C16 | C15 | C18 | F2 | 148.8° | 90.0° |
| C16 | C15 | C18 | F3 | 90.2° | 150.0° |
| C16 | C15 | C18 | F4 | 28.8° | 30.0° |
| C16 | C15 | C14 | H15 | 179.9° | 180.0° |
| C18 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | C18 | F2 | F3 | 120.4° | 120.0° |
| C15 | C18 | F2 | F4 | 119.7° | 120.1° |
| C15 | C18 | F3 | F4 | 119.5° | 120.0° |
| C18 | C15 | C14 | H15 | 0.2° | 0.6° |
| C18 | C15 | C16 | H16 | 0.3° | 0.1° |
| F1 | C17 | C16 | H16 | 0.6° | 0.2° |
| F2 | C18 | F3 | F4 | 120.6° | 119.9° |
| H14 | C13 | C14 | H15 | 0.8° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 62.0° | 179.9° |
| H2 | C1 | C2 | H4 | 178.0° | 60.0° |
| H3 | C1 | C2 | H4 | 58.0° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
