A1JAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N8 | sing | 1.46Å | 1.46Å | |
| C15 | N8 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| N8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C14 | sing | 1.34Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C | N | sing | 1.46Å | 1.45Å | |
| C5 | N3 | sing | 1.46Å | 1.46Å | |
| C14 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C1 | sing | 1.38Å | 1.33Å | |
| C12 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.41Å | 1.39Å | |
| C2 | N2 | sing | 1.38Å | 1.40Å | |
| C2 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| N5 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C17 | sing | 1.47Å | 1.51Å | |
| C17 | N9 | sing | 1.35Å | 1.34Å | |
| C17 | O | doub | 1.22Å | 1.25Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N8 | C15 | 127.8° | 126.4° |
| C16 | N8 | C13 | 126.0° | 126.4° |
| N8 | C16 | H7 | 109.5° | 109.5° |
| N8 | C16 | H8 | 109.5° | 109.5° |
| N8 | C16 | H9 | 109.5° | 109.5° |
| N8 | C15 | N7 | 114.5° | 110.0° |
| C15 | N8 | C13 | 106.2° | 107.2° |
| N8 | C15 | H6 | 122.8° | 125.0° |
| C15 | N7 | C14 | 103.7° | 109.8° |
| N7 | C15 | H6 | 122.8° | 125.0° |
| N8 | C13 | C14 | 105.1° | 105.9° |
| N8 | C13 | C12 | 135.9° | 135.0° |
| N7 | C14 | C13 | 110.4° | 107.2° |
| N7 | C14 | C10 | 130.1° | 134.7° |
| C14 | C13 | C12 | 119.0° | 119.2° |
| C13 | C14 | C10 | 119.4° | 118.1° |
| C13 | C12 | N6 | 122.7° | 120.7° |
| C13 | C12 | H5 | 118.6° | 119.7° |
| C | N | C1 | 122.7° | 120.0° |
| C | N | H17 | 106.1° | 120.0° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.4° | 109.5° |
| C5 | N3 | C4 | 127.8° | 126.1° |
| C5 | N3 | N4 | 119.5° | 126.1° |
| N3 | C5 | H13 | 109.5° | 109.5° |
| N3 | C5 | H14 | 109.5° | 109.5° |
| N3 | C5 | H15 | 109.5° | 109.5° |
| C14 | C10 | C9 | 120.8° | 120.8° |
| C14 | C10 | C11 | 116.1° | 118.5° |
| N | C1 | N1 | 115.9° | 120.0° |
| N | C1 | C9 | 122.2° | 120.0° |
| C1 | N | H17 | 106.1° | 120.0° |
| C12 | N6 | C11 | 118.1° | 122.5° |
| N6 | C12 | H5 | 118.7° | 119.6° |
| C4 | N3 | N4 | 112.7° | 107.9° |
| N3 | C4 | C3 | 107.3° | 107.6° |
| N3 | C4 | H16 | 126.4° | 126.2° |
| N3 | N4 | C6 | 104.8° | 108.4° |
| N1 | C1 | C9 | 121.9° | 120.0° |
| C1 | N1 | C2 | 116.1° | 120.1° |
| C1 | C9 | C10 | 126.0° | 120.0° |
| C1 | C9 | N5 | 121.1° | 120.0° |
| C4 | C3 | C6 | 104.0° | 107.8° |
| C4 | C3 | N2 | 132.3° | 126.1° |
| C3 | C4 | H16 | 126.3° | 126.2° |
| C9 | C10 | C11 | 123.1° | 120.8° |
| C10 | C9 | N5 | 112.9° | 120.0° |
| C10 | C11 | N6 | 124.7° | 121.1° |
| C10 | C11 | H4 | 117.6° | 119.4° |
| N1 | C2 | N2 | 118.2° | 120.0° |
| N1 | C2 | C8 | 123.6° | 120.0° |
| C9 | N5 | C8 | 118.8° | 120.0° |
| N6 | C11 | H4 | 117.6° | 119.5° |
| N4 | C6 | C3 | 111.2° | 108.4° |
| N4 | C6 | C7 | 119.6° | 125.8° |
| C6 | C3 | N2 | 123.8° | 126.1° |
| C3 | C6 | C7 | 129.2° | 125.8° |
| C3 | N2 | C2 | 123.9° | 120.0° |
| C3 | N2 | H12 | 118.1° | 120.0° |
| N2 | C2 | C8 | 118.2° | 120.0° |
| C2 | N2 | H12 | 118.0° | 120.0° |
| C2 | C8 | N5 | 118.6° | 120.0° |
| C2 | C8 | C17 | 126.0° | 120.0° |
| N5 | C8 | C17 | 115.4° | 120.0° |
| C6 | C7 | H1 | 109.5° | 109.5° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C8 | C17 | N9 | 115.8° | 120.0° |
| C8 | C17 | O | 121.4° | 120.0° |
| N9 | C17 | O | 122.8° | 120.0° |
| C17 | N9 | H10 | 120.0° | 120.0° |
| C17 | N9 | H11 | 120.0° | 120.0° |
| H1 | C7 | H2 | 109.4° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H10 | N9 | H11 | 120.0° | 120.0° |
| H13 | C5 | H14 | 109.4° | 109.5° |
| H13 | C5 | H15 | 109.5° | 109.4° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N8 | C15 | C13 | 180.0° | 180.0° |
| C16 | N8 | C15 | N7 | 180.0° | 180.0° |
| C16 | N8 | C13 | C14 | 180.0° | 180.0° |
| C16 | N8 | C13 | C12 | 0.0° | 0.0° |
| C16 | N8 | C15 | H6 | 0.0° | 0.0° |
| N8 | C16 | H7 | H8 | 120.0° | 120.0° |
| N8 | C16 | H7 | H9 | 120.0° | 120.0° |
| N8 | C16 | H8 | H9 | 120.0° | 120.0° |
| N8 | C15 | N7 | H6 | 180.0° | 179.9° |
| N8 | C15 | N7 | C14 | 0.0° | 0.1° |
| C15 | N8 | C13 | C14 | 0.0° | 0.0° |
| C15 | N8 | C13 | C12 | 180.0° | 180.0° |
| C15 | N8 | C16 | H7 | 180.0° | 89.9° |
| C15 | N8 | C16 | H8 | 60.0° | 150.0° |
| C15 | N8 | C16 | H9 | 60.0° | 30.1° |
| N7 | C15 | N8 | C13 | 0.0° | 0.0° |
| C15 | N7 | C14 | C13 | 0.0° | 0.0° |
| C15 | N7 | C14 | C10 | 179.8° | 180.0° |
| N8 | C13 | C14 | N7 | 0.0° | 0.0° |
| N8 | C13 | C14 | C12 | 180.0° | 180.0° |
| N8 | C13 | C14 | C10 | 179.8° | 180.0° |
| N8 | C13 | C12 | N6 | 180.0° | 180.0° |
| N8 | C13 | C12 | H5 | 0.0° | 0.1° |
| C13 | N8 | C15 | H6 | 179.9° | 180.0° |
| C13 | N8 | C16 | H7 | 0.0° | 90.0° |
| C13 | N8 | C16 | H8 | 120.0° | 30.0° |
| C13 | N8 | C16 | H9 | 120.0° | 150.0° |
| N7 | C14 | C13 | C10 | 179.8° | 180.0° |
| N7 | C14 | C13 | C12 | 180.0° | 180.0° |
| N7 | C14 | C10 | C9 | 0.5° | 0.0° |
| N7 | C14 | C10 | C11 | 179.9° | 180.0° |
| C14 | N7 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | N6 | 0.0° | 0.1° |
| C13 | C14 | C10 | C9 | 179.7° | 180.0° |
| C13 | C14 | C10 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C10 | 0.2° | 0.0° |
| C13 | C12 | N6 | H5 | 180.0° | 179.9° |
| C13 | C12 | N6 | C11 | 0.0° | 0.1° |
| C | N | C1 | H17 | 121.8° | 179.9° |
| C | N | C1 | N1 | 25.2° | 5.1° |
| C | N | C1 | C9 | 154.6° | 175.1° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 120.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| C5 | N3 | C4 | N4 | 179.9° | 179.5° |
| C5 | N3 | C4 | C3 | 180.0° | 180.0° |
| C5 | N3 | N4 | C6 | 179.9° | 179.8° |
| N3 | C5 | H13 | H14 | 120.0° | 120.0° |
| N3 | C5 | H13 | H15 | 120.0° | 120.0° |
| N3 | C5 | H14 | H15 | 120.0° | 120.1° |
| C5 | N3 | C4 | H16 | 0.0° | 0.5° |
| C14 | C10 | C9 | C1 | 44.8° | 130.0° |
| C14 | C10 | C9 | C11 | 179.3° | 180.0° |
| C14 | C10 | C9 | N5 | 134.8° | 50.0° |
| C14 | C10 | C11 | N6 | 0.3° | 0.0° |
| C14 | C10 | C11 | H4 | 179.6° | 180.0° |
| N | C1 | N1 | C9 | 179.8° | 179.8° |
| N | C1 | C9 | C10 | 0.5° | 0.2° |
| N | C1 | N1 | C2 | 180.0° | 179.8° |
| N | C1 | C9 | N5 | 180.0° | 179.8° |
| C1 | N | C | H18 | 180.0° | 180.0° |
| C1 | N | C | H19 | 60.0° | 60.0° |
| C1 | N | C | H20 | 60.0° | 59.9° |
| C12 | N6 | C11 | C10 | 0.2° | 0.0° |
| C12 | N6 | C11 | H4 | 179.8° | 179.9° |
| N3 | C4 | C3 | H16 | 180.0° | 179.6° |
| C4 | N3 | N4 | C6 | 0.0° | 0.3° |
| N3 | C4 | C3 | C6 | 0.1° | 0.4° |
| N3 | C4 | C3 | N2 | 180.0° | 179.8° |
| C4 | N3 | C5 | H13 | 179.9° | 90.0° |
| C4 | N3 | C5 | H14 | 60.1° | 150.0° |
| C4 | N3 | C5 | H15 | 59.9° | 29.9° |
| N4 | N3 | C4 | C3 | 0.1° | 0.5° |
| N3 | N4 | C6 | C3 | 0.0° | 0.0° |
| N3 | N4 | C6 | C7 | 180.0° | 180.0° |
| N4 | N3 | C5 | H13 | 0.0° | 90.6° |
| N4 | N3 | C5 | H14 | 120.0° | 29.4° |
| N4 | N3 | C5 | H15 | 120.0° | 149.5° |
| N4 | N3 | C4 | H16 | 179.9° | 180.0° |
| N1 | C1 | C9 | C10 | 179.7° | 180.0° |
| N1 | C1 | C9 | N5 | 0.1° | 0.0° |
| C1 | N1 | C2 | N2 | 179.9° | 180.0° |
| C1 | N1 | C2 | C8 | 0.1° | 0.1° |
| N1 | C1 | N | H17 | 147.0° | 174.8° |
| C1 | C9 | C10 | N5 | 179.6° | 180.0° |
| C1 | C9 | C10 | C11 | 135.9° | 50.0° |
| C9 | C1 | N1 | C2 | 0.1° | 0.0° |
| C1 | C9 | N5 | C8 | 0.1° | 0.1° |
| C9 | C1 | N | H17 | 32.8° | 5.0° |
| C4 | C3 | C6 | N4 | 0.1° | 0.3° |
| C4 | C3 | C6 | N2 | 179.9° | 179.7° |
| C4 | C3 | N2 | C2 | 6.9° | 0.3° |
| C4 | C3 | C6 | C7 | 180.0° | 179.7° |
| C4 | C3 | N2 | H12 | 173.1° | 179.6° |
| C9 | C10 | C11 | N6 | 179.6° | 180.0° |
| C10 | C9 | N5 | C8 | 179.7° | 179.9° |
| C9 | C10 | C11 | H4 | 0.3° | 0.0° |
| C11 | C10 | C9 | N5 | 44.5° | 130.0° |
| C10 | C11 | N6 | H4 | 180.0° | 179.9° |
| N1 | C2 | N2 | C3 | 18.3° | 5.9° |
| N1 | C2 | N2 | C8 | 180.0° | 179.9° |
| N1 | C2 | C8 | N5 | 0.0° | 0.1° |
| N1 | C2 | C8 | C17 | 179.8° | 180.0° |
| N1 | C2 | N2 | H12 | 161.7° | 174.1° |
| C9 | N5 | C8 | C2 | 0.0° | 0.1° |
| C9 | N5 | C8 | C17 | 179.8° | 180.0° |
| C11 | N6 | C12 | H5 | 180.0° | 180.0° |
| N4 | C6 | C3 | C7 | 179.9° | 179.9° |
| N4 | C6 | C3 | N2 | 180.0° | 180.0° |
| N4 | C6 | C7 | H1 | 0.0° | 89.9° |
| N4 | C6 | C7 | H2 | 120.0° | 30.1° |
| N4 | C6 | C7 | H3 | 120.0° | 150.1° |
| C6 | C3 | N2 | C2 | 173.2° | 180.0° |
| C3 | C6 | C7 | H1 | 179.9° | 90.0° |
| C3 | C6 | C7 | H2 | 60.1° | 150.0° |
| C3 | C6 | C7 | H3 | 59.9° | 30.0° |
| C6 | C3 | N2 | H12 | 6.8° | 0.0° |
| C6 | C3 | C4 | H16 | 179.9° | 180.0° |
| C3 | N2 | C2 | H12 | 180.0° | 180.0° |
| C3 | N2 | C2 | C8 | 161.7° | 174.2° |
| N2 | C3 | C6 | C7 | 0.1° | 0.1° |
| N2 | C3 | C4 | H16 | 0.0° | 0.3° |
| N2 | C2 | C8 | N5 | 179.9° | 180.0° |
| N2 | C2 | C8 | C17 | 0.2° | 0.1° |
| C2 | C8 | N5 | C17 | 179.8° | 179.9° |
| C2 | C8 | C17 | N9 | 178.7° | 174.3° |
| C2 | C8 | C17 | O | 1.2° | 5.6° |
| C8 | C2 | N2 | H12 | 18.3° | 5.9° |
| N5 | C8 | C17 | N9 | 1.1° | 5.8° |
| N5 | C8 | C17 | O | 179.0° | 174.2° |
| C6 | C7 | H1 | H2 | 120.0° | 120.0° |
| C6 | C7 | H1 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C8 | C17 | N9 | O | 179.9° | 180.0° |
| C8 | C17 | N9 | H10 | 179.9° | 0.0° |
| C8 | C17 | N9 | H11 | 0.1° | 180.0° |
| C17 | N9 | H10 | H11 | 180.0° | 180.0° |
| O | C17 | N9 | H10 | 0.0° | 180.0° |
| O | C17 | N9 | H11 | 180.0° | 0.0° |
| H1 | C7 | H2 | H3 | 120.0° | 119.9° |
| H7 | C16 | H8 | H9 | 120.0° | 119.9° |
| H13 | C5 | H14 | H15 | 120.0° | 119.9° |
| H17 | N | C | H18 | 58.2° | 0.0° |
| H17 | N | C | H19 | 61.8° | 120.1° |
| H17 | N | C | H20 | 178.2° | 120.0° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
