A1A1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N5 | sing | 1.29Å | 1.39Å | Aromatic |
| N4 | C7 | doub | 1.31Å | 1.30Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.47Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C20 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.42Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.40Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | N8 | sing | 1.47Å | 1.49Å | |
| C15 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | N8 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N6 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C16 | sing | 1.47Å | 1.46Å | |
| N7 | C17 | sing | 1.46Å | 1.46Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | N4 | C7 | 107.8° | 110.0° |
| N4 | N5 | C6 | 107.0° | 109.5° |
| N4 | C7 | N3 | 111.5° | 107.5° |
| N4 | C7 | H4 | 124.2° | 126.3° |
| N5 | C6 | N3 | 110.1° | 107.0° |
| N5 | C6 | C3 | 123.5° | 126.5° |
| C7 | N3 | C6 | 103.5° | 105.9° |
| C7 | N3 | C8 | 124.5° | 127.0° |
| N3 | C7 | H4 | 124.3° | 126.2° |
| N3 | C6 | C3 | 126.4° | 126.5° |
| C6 | N3 | C8 | 131.9° | 127.0° |
| C6 | C3 | C4 | 119.3° | 119.7° |
| C6 | C3 | N1 | 117.8° | 119.7° |
| N3 | C8 | C20 | 112.8° | 109.5° |
| N3 | C8 | H6 | 108.6° | 109.5° |
| N3 | C8 | H5 | 108.6° | 109.5° |
| C3 | C4 | C5 | 118.4° | 119.2° |
| C4 | C3 | N1 | 122.9° | 120.6° |
| C3 | C4 | H2 | 120.8° | 120.4° |
| C4 | C5 | C1 | 119.9° | 118.6° |
| C4 | C5 | H3 | 120.0° | 120.7° |
| C5 | C4 | H2 | 120.8° | 120.4° |
| C3 | N1 | C2 | 118.4° | 121.5° |
| C5 | C1 | C2 | 117.5° | 119.3° |
| C1 | C5 | H3 | 120.0° | 120.7° |
| C5 | C1 | H1 | 121.2° | 120.3° |
| C8 | C20 | C21 | 112.5° | 109.5° |
| C8 | C20 | H22 | 108.7° | 109.5° |
| C8 | C20 | H23 | 108.7° | 109.5° |
| C20 | C8 | H6 | 108.6° | 109.5° |
| C20 | C8 | H5 | 108.6° | 109.5° |
| N1 | C2 | C1 | 122.9° | 120.7° |
| N1 | C2 | N2 | 112.9° | 119.6° |
| C20 | C21 | H26 | 109.5° | 109.5° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.4° |
| C21 | C20 | H22 | 108.7° | 109.4° |
| C21 | C20 | H23 | 108.7° | 109.4° |
| C1 | C2 | N2 | 124.0° | 119.6° |
| C2 | C1 | H1 | 121.2° | 120.4° |
| C2 | N2 | C12 | 119.8° | 125.6° |
| C2 | N2 | C9 | 127.2° | 125.6° |
| C12 | N2 | C9 | 112.4° | 108.8° |
| N2 | C12 | C11 | 102.3° | 106.3° |
| N2 | C12 | H7 | 111.2° | 110.1° |
| N2 | C12 | H8 | 111.2° | 110.1° |
| N2 | C9 | O1 | 125.4° | 124.9° |
| N2 | C9 | C10 | 106.0° | 110.2° |
| C12 | C11 | C10 | 109.9° | 106.3° |
| C12 | C11 | C15 | 133.7° | 134.0° |
| C11 | C12 | H7 | 111.2° | 110.1° |
| C11 | C12 | H8 | 111.3° | 110.0° |
| O1 | C9 | C10 | 128.6° | 124.9° |
| C9 | C10 | C11 | 109.1° | 108.3° |
| C9 | C10 | C13 | 129.8° | 133.5° |
| C10 | C11 | C15 | 116.2° | 119.7° |
| C11 | C10 | C13 | 120.7° | 118.2° |
| C11 | C15 | C18 | 119.7° | 119.7° |
| C11 | C15 | N6 | 123.7° | 120.6° |
| C10 | C13 | C14 | 118.9° | 118.7° |
| C10 | C13 | H9 | 120.5° | 120.6° |
| C15 | C18 | N8 | 113.3° | 109.5° |
| C18 | C15 | N6 | 116.4° | 119.7° |
| C15 | C18 | H17 | 108.5° | 109.5° |
| C15 | C18 | H16 | 108.5° | 109.5° |
| C18 | N8 | C19 | 113.4° | 111.0° |
| N8 | C18 | H17 | 108.5° | 109.5° |
| N8 | C18 | H16 | 108.5° | 109.5° |
| C18 | N8 | H27 | 108.5° | 111.0° |
| C15 | N6 | C14 | 118.9° | 121.9° |
| N8 | C19 | H20 | 109.5° | 109.4° |
| N8 | C19 | H19 | 109.5° | 109.5° |
| N8 | C19 | H21 | 109.5° | 109.4° |
| C19 | N8 | H27 | 108.5° | 111.0° |
| C13 | C14 | N6 | 121.2° | 120.9° |
| C13 | C14 | N7 | 122.0° | 119.6° |
| C14 | C13 | H9 | 120.5° | 120.7° |
| N6 | C14 | N7 | 116.8° | 119.6° |
| C14 | N7 | C16 | 121.5° | 120.0° |
| C14 | N7 | C17 | 120.3° | 120.0° |
| C16 | N7 | C17 | 118.1° | 120.0° |
| N7 | C16 | H11 | 109.5° | 109.4° |
| N7 | C16 | H12 | 109.4° | 109.5° |
| N7 | C16 | H10 | 109.4° | 109.5° |
| N7 | C17 | H15 | 109.5° | 109.5° |
| N7 | C17 | H13 | 109.5° | 109.4° |
| N7 | C17 | H14 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 110.1° |
| H26 | C21 | H24 | 109.4° | 109.5° |
| H26 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H10 | 109.5° | 109.5° |
| H12 | C16 | H10 | 109.5° | 109.5° |
| H15 | C17 | H13 | 109.4° | 109.4° |
| H15 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H20 | C19 | H19 | 109.4° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H17 | C18 | H16 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N4 | C7 | N3 | 0.9° | 0.1° |
| N4 | N5 | C6 | N3 | 1.1° | 0.0° |
| N4 | N5 | C6 | C3 | 179.6° | 180.0° |
| N5 | N4 | C7 | H4 | 179.1° | 179.8° |
| C7 | N4 | N5 | C6 | 0.2° | 0.0° |
| N4 | C7 | N3 | H4 | 180.0° | 179.8° |
| N4 | C7 | N3 | C6 | 1.5° | 0.1° |
| N4 | C7 | N3 | C8 | 178.3° | 179.8° |
| N5 | C6 | N3 | C7 | 1.6° | 0.0° |
| N5 | C6 | N3 | C3 | 179.3° | 180.0° |
| N5 | C6 | N3 | C8 | 178.0° | 179.7° |
| N5 | C6 | C3 | C4 | 9.6° | 7.1° |
| N5 | C6 | C3 | N1 | 168.9° | 173.0° |
| C7 | N3 | C6 | C8 | 176.5° | 179.7° |
| C7 | N3 | C6 | C3 | 179.1° | 180.0° |
| C7 | N3 | C8 | C20 | 106.3° | 93.6° |
| C7 | N3 | C8 | H6 | 14.2° | 146.4° |
| C7 | N3 | C8 | H5 | 133.2° | 26.4° |
| N3 | C6 | C3 | C4 | 171.2° | 173.0° |
| N3 | C6 | C3 | N1 | 10.3° | 7.0° |
| C6 | N3 | C8 | C20 | 69.5° | 86.0° |
| C6 | N3 | C7 | H4 | 178.5° | 179.8° |
| C6 | N3 | C8 | H6 | 170.0° | 34.0° |
| C6 | N3 | C8 | H5 | 51.0° | 153.9° |
| C3 | C6 | N3 | C8 | 2.7° | 0.3° |
| C6 | C3 | C4 | N1 | 178.4° | 180.0° |
| C6 | C3 | C4 | C5 | 179.5° | 180.0° |
| C6 | C3 | N1 | C2 | 179.9° | 179.7° |
| C6 | C3 | C4 | H2 | 0.5° | 0.0° |
| N3 | C8 | C20 | H6 | 120.5° | 120.0° |
| N3 | C8 | C20 | H5 | 120.5° | 120.0° |
| N3 | C8 | C20 | C21 | 55.6° | 177.3° |
| C8 | N3 | C7 | H4 | 1.7° | 0.1° |
| N3 | C8 | C20 | H22 | 176.0° | 57.3° |
| N3 | C8 | C20 | H23 | 64.8° | 62.7° |
| N3 | C8 | H6 | H5 | 118.4° | 120.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C1 | 0.7° | 0.0° |
| C4 | C3 | N1 | C2 | 1.7° | 0.3° |
| C3 | C4 | C5 | H3 | 179.3° | 179.7° |
| C5 | C4 | C3 | N1 | 1.1° | 0.0° |
| C4 | C5 | C1 | H3 | 180.0° | 179.7° |
| C4 | C5 | C1 | C2 | 1.8° | 0.3° |
| C4 | C5 | C1 | H1 | 178.2° | 179.8° |
| C3 | N1 | C2 | C1 | 0.5° | 0.6° |
| C3 | N1 | C2 | N2 | 175.5° | 180.0° |
| N1 | C3 | C4 | H2 | 178.9° | 180.0° |
| C5 | C1 | C2 | N1 | 1.2° | 0.6° |
| C5 | C1 | C2 | H1 | 180.0° | 179.9° |
| C5 | C1 | C2 | N2 | 176.8° | 180.0° |
| C1 | C5 | C4 | H2 | 179.3° | 180.0° |
| C8 | C20 | C21 | H22 | 120.4° | 120.0° |
| C8 | C20 | C21 | H23 | 120.5° | 120.0° |
| C8 | C20 | C21 | H26 | 180.0° | 174.3° |
| C8 | C20 | C21 | H24 | 60.0° | 54.2° |
| C8 | C20 | C21 | H25 | 60.0° | 65.8° |
| C8 | C20 | H22 | H23 | 118.7° | 120.1° |
| C20 | C8 | H6 | H5 | 118.5° | 120.0° |
| N1 | C2 | C1 | N2 | 175.6° | 179.4° |
| N1 | C2 | N2 | C12 | 14.5° | 168.2° |
| N1 | C2 | N2 | C9 | 174.8° | 11.7° |
| N1 | C2 | C1 | H1 | 178.8° | 179.5° |
| C20 | C21 | H26 | H24 | 120.0° | 120.1° |
| C20 | C21 | H26 | H25 | 120.0° | 120.0° |
| C20 | C21 | H24 | H25 | 120.0° | 119.9° |
| C21 | C20 | H22 | H23 | 118.6° | 120.0° |
| C21 | C20 | C8 | H6 | 64.9° | 62.7° |
| C21 | C20 | C8 | H5 | 176.1° | 57.3° |
| C1 | C2 | N2 | C12 | 161.4° | 12.4° |
| C1 | C2 | N2 | C9 | 9.2° | 167.7° |
| C2 | C1 | C5 | H3 | 178.2° | 180.0° |
| C2 | N2 | C12 | C9 | 171.9° | 179.9° |
| C2 | N2 | C12 | C11 | 177.1° | 180.0° |
| C2 | N2 | C9 | O1 | 7.7° | 0.1° |
| C2 | N2 | C9 | C10 | 173.8° | 179.9° |
| N2 | C2 | C1 | H1 | 3.3° | 0.1° |
| C2 | N2 | C12 | H7 | 58.3° | 60.7° |
| C2 | N2 | C12 | H8 | 64.0° | 60.9° |
| N2 | C12 | C11 | H7 | 118.8° | 119.3° |
| N2 | C12 | C11 | H8 | 118.9° | 119.2° |
| C12 | N2 | C9 | O1 | 178.9° | 180.0° |
| C12 | N2 | C9 | C10 | 2.6° | 0.0° |
| N2 | C12 | C11 | C10 | 5.9° | 0.1° |
| N2 | C12 | C11 | C15 | 179.7° | 179.9° |
| N2 | C12 | H7 | H8 | 123.3° | 121.5° |
| C9 | N2 | C12 | C11 | 5.2° | 0.1° |
| N2 | C9 | O1 | C10 | 178.1° | 179.9° |
| N2 | C9 | C10 | C11 | 1.4° | 0.0° |
| N2 | C9 | C10 | C13 | 174.7° | 179.9° |
| C9 | N2 | C12 | H7 | 113.6° | 119.2° |
| C9 | N2 | C12 | H8 | 124.0° | 119.2° |
| C12 | C11 | C10 | C9 | 4.7° | 0.1° |
| C12 | C11 | C10 | C15 | 175.0° | 179.9° |
| C12 | C11 | C10 | C13 | 178.7° | 180.0° |
| C12 | C11 | C15 | C18 | 0.1° | 0.1° |
| C12 | C11 | C15 | N6 | 176.8° | 179.9° |
| C11 | C12 | H7 | H8 | 123.3° | 121.5° |
| O1 | C9 | C10 | C11 | 177.0° | 179.9° |
| O1 | C9 | C10 | C13 | 3.7° | 0.0° |
| C9 | C10 | C11 | C13 | 174.0° | 179.9° |
| C9 | C10 | C11 | C15 | 179.7° | 179.9° |
| C9 | C10 | C13 | C14 | 178.1° | 180.0° |
| C9 | C10 | C13 | H9 | 1.9° | 0.3° |
| C10 | C11 | C15 | C18 | 173.4° | 179.9° |
| C10 | C11 | C15 | N6 | 3.3° | 0.1° |
| C11 | C10 | C13 | C14 | 5.5° | 0.1° |
| C11 | C10 | C13 | H9 | 174.5° | 179.7° |
| C10 | C11 | C12 | H7 | 112.9° | 119.2° |
| C10 | C11 | C12 | H8 | 124.8° | 119.3° |
| C15 | C11 | C10 | C13 | 6.3° | 0.1° |
| C11 | C15 | C18 | N6 | 177.0° | 180.0° |
| C11 | C15 | C18 | N8 | 168.9° | 90.1° |
| C11 | C15 | N6 | C14 | 0.6° | 0.0° |
| C15 | C11 | C12 | H7 | 60.9° | 60.6° |
| C15 | C11 | C12 | H8 | 61.4° | 60.9° |
| C11 | C15 | C18 | H17 | 70.5° | 150.0° |
| C11 | C15 | C18 | H16 | 48.3° | 30.0° |
| C10 | C13 | C14 | H9 | 180.0° | 179.7° |
| C10 | C13 | C14 | N6 | 1.4° | 0.0° |
| C10 | C13 | C14 | N7 | 177.7° | 179.7° |
| C15 | C18 | N8 | H17 | 120.6° | 120.0° |
| C15 | C18 | N8 | H16 | 120.5° | 120.0° |
| C15 | C18 | N8 | C19 | 172.0° | 180.0° |
| C18 | C15 | N6 | C14 | 177.4° | 180.0° |
| C15 | C18 | H17 | H16 | 118.2° | 120.0° |
| C15 | C18 | N8 | H27 | 51.5° | 56.0° |
| N8 | C18 | C15 | N6 | 14.1° | 90.0° |
| C18 | N8 | C19 | H27 | 120.6° | 124.0° |
| C18 | N8 | C19 | H20 | 180.0° | 60.0° |
| C18 | N8 | C19 | H19 | 60.0° | 180.0° |
| C18 | N8 | C19 | H21 | 60.0° | 60.0° |
| N8 | C18 | H17 | H16 | 118.3° | 120.0° |
| C15 | N6 | C14 | C13 | 1.6° | 0.0° |
| C15 | N6 | C14 | N7 | 179.3° | 179.7° |
| N6 | C15 | C18 | H17 | 106.4° | 30.0° |
| N6 | C15 | C18 | H16 | 134.7° | 150.0° |
| N8 | C19 | H20 | H19 | 120.0° | 120.0° |
| N8 | C19 | H20 | H21 | 120.0° | 119.9° |
| N8 | C19 | H19 | H21 | 120.0° | 120.0° |
| C19 | N8 | C18 | H17 | 67.4° | 60.0° |
| C19 | N8 | C18 | H16 | 51.5° | 60.0° |
| C13 | C14 | N6 | N7 | 179.1° | 179.7° |
| C13 | C14 | N7 | C16 | 0.8° | 5.0° |
| C13 | C14 | N7 | C17 | 179.8° | 175.0° |
| N6 | C14 | N7 | C16 | 179.9° | 175.3° |
| N6 | C14 | N7 | C17 | 0.7° | 4.7° |
| N6 | C14 | C13 | H9 | 178.6° | 179.7° |
| C14 | N7 | C16 | C17 | 179.4° | 180.0° |
| N7 | C14 | C13 | H9 | 2.4° | 0.0° |
| C14 | N7 | C16 | H11 | 180.0° | 90.0° |
| C14 | N7 | C16 | H12 | 60.0° | 150.0° |
| C14 | N7 | C16 | H10 | 60.0° | 29.9° |
| C14 | N7 | C17 | H15 | 180.0° | 0.1° |
| C14 | N7 | C17 | H13 | 60.0° | 120.0° |
| C14 | N7 | C17 | H14 | 60.0° | 120.0° |
| N7 | C16 | H11 | H12 | 120.0° | 120.0° |
| N7 | C16 | H11 | H10 | 120.0° | 120.0° |
| N7 | C16 | H12 | H10 | 120.0° | 120.0° |
| C16 | N7 | C17 | H15 | 0.6° | 179.9° |
| C16 | N7 | C17 | H13 | 120.5° | 60.0° |
| C16 | N7 | C17 | H14 | 119.4° | 60.0° |
| C17 | N7 | C16 | H11 | 0.6° | 90.0° |
| C17 | N7 | C16 | H12 | 119.4° | 30.0° |
| C17 | N7 | C16 | H10 | 120.6° | 150.1° |
| N7 | C17 | H15 | H13 | 120.0° | 120.0° |
| N7 | C17 | H15 | H14 | 120.0° | 120.1° |
| N7 | C17 | H13 | H14 | 120.0° | 120.0° |
| H3 | C5 | C4 | H2 | 0.7° | 0.3° |
| H3 | C5 | C1 | H1 | 1.8° | 0.1° |
| H26 | C21 | H24 | H25 | 120.0° | 120.0° |
| H26 | C21 | C20 | H22 | 59.6° | 54.3° |
| H26 | C21 | C20 | H23 | 59.5° | 65.7° |
| H24 | C21 | C20 | H22 | 179.6° | 65.8° |
| H24 | C21 | C20 | H23 | 60.5° | 174.2° |
| H25 | C21 | C20 | H22 | 60.5° | 174.2° |
| H25 | C21 | C20 | H23 | 179.5° | 54.2° |
| H11 | C16 | H12 | H10 | 120.0° | 120.0° |
| H15 | C17 | H13 | H14 | 120.0° | 120.0° |
| H20 | C19 | H19 | H21 | 120.0° | 120.0° |
| H20 | C19 | N8 | H27 | 59.4° | 64.0° |
| H19 | C19 | N8 | H27 | 179.4° | 56.1° |
| H21 | C19 | N8 | H27 | 60.6° | 176.0° |
| H17 | C18 | N8 | H27 | 172.0° | 176.0° |
| H16 | C18 | N8 | H27 | 69.1° | 64.0° |
| H22 | C20 | C8 | H6 | 55.5° | 177.3° |
| H22 | C20 | C8 | H5 | 63.5° | 62.7° |
| H23 | C20 | C8 | H6 | 174.7° | 57.3° |
| H23 | C20 | C8 | H5 | 55.7° | 177.3° |
