A1A91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C16 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| O1 | C8 | sing | 1.43Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.59Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | C9 | sing | 1.38Å | 1.41Å | |
| C9 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C2 | 119.3° | 120.0° |
| C17 | C16 | C15 | 121.1° | 120.0° |
| C16 | C17 | H20 | 109.5° | 109.4° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C1 | C2 | C16 | 122.0° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C16 | C15 | 119.5° | 120.0° |
| C16 | C2 | C3 | 117.0° | 120.0° |
| C16 | C15 | C5 | 124.2° | 120.0° |
| C16 | C15 | H17 | 117.9° | 120.0° |
| C2 | C3 | C4 | 122.4° | 120.0° |
| C2 | C3 | H5 | 118.8° | 120.0° |
| C15 | C5 | C4 | 115.0° | 120.0° |
| C15 | C5 | C6 | 122.2° | 120.0° |
| C5 | C15 | H17 | 117.9° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C4 | C3 | H5 | 118.8° | 120.0° |
| C3 | C4 | H6 | 119.1° | 120.0° |
| C4 | C5 | C6 | 122.8° | 120.0° |
| C5 | C4 | H6 | 119.1° | 120.0° |
| C5 | C6 | C7 | 119.8° | 109.5° |
| C5 | C6 | H7 | 106.8° | 109.5° |
| C5 | C6 | H8 | 106.8° | 109.5° |
| O1 | C8 | C7 | 107.6° | 109.5° |
| O1 | C8 | H10 | 109.9° | 109.5° |
| O1 | C8 | H9 | 109.9° | 109.5° |
| C8 | O1 | H11 | 109.5° | 114.0° |
| C6 | C7 | C8 | 108.7° | 109.5° |
| C6 | C7 | N1 | 114.5° | 109.5° |
| C7 | C6 | H7 | 106.8° | 109.5° |
| C7 | C6 | H8 | 106.9° | 109.4° |
| C6 | C7 | H1 | 106.9° | 109.5° |
| C8 | C7 | N1 | 111.7° | 109.4° |
| C8 | C7 | H1 | 107.0° | 109.5° |
| C7 | C8 | H10 | 109.9° | 109.5° |
| C7 | C8 | H9 | 110.0° | 109.5° |
| C7 | N1 | C9 | 130.1° | 120.0° |
| N1 | C7 | H1 | 107.7° | 109.5° |
| C7 | N1 | H12 | 104.1° | 120.0° |
| N1 | C9 | N2 | 119.5° | 120.9° |
| N1 | C9 | C12 | 122.2° | 120.8° |
| C9 | N1 | H12 | 104.1° | 120.0° |
| N2 | C9 | C12 | 118.4° | 118.3° |
| C9 | N2 | C10 | 118.5° | 121.1° |
| C9 | C12 | C13 | 140.3° | 135.2° |
| C9 | C12 | C11 | 115.4° | 118.7° |
| C12 | C13 | C14 | 108.9° | 106.8° |
| C13 | C12 | C11 | 104.3° | 106.1° |
| C12 | C13 | H14 | 125.6° | 126.5° |
| C13 | C14 | N4 | 109.3° | 109.9° |
| C13 | C14 | H15 | 125.3° | 125.1° |
| C14 | C13 | H14 | 125.6° | 126.6° |
| N2 | C10 | N3 | 129.0° | 122.7° |
| N2 | C10 | H13 | 115.5° | 118.7° |
| C12 | C11 | N4 | 110.5° | 107.2° |
| C12 | C11 | N3 | 127.4° | 118.5° |
| C14 | N4 | C11 | 107.0° | 110.0° |
| N4 | C14 | H15 | 125.3° | 125.1° |
| C14 | N4 | H16 | 126.5° | 125.0° |
| C10 | N3 | C11 | 111.3° | 120.7° |
| N3 | C10 | H13 | 115.5° | 118.6° |
| N4 | C11 | N3 | 122.1° | 134.2° |
| C11 | N4 | H16 | 126.5° | 125.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H20 | C17 | H19 | 109.4° | 109.5° |
| H20 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.4° | 109.4° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C2 | C1 | 0.2° | 0.0° |
| C17 | C16 | C2 | C15 | 179.9° | 179.4° |
| C17 | C16 | C2 | C3 | 179.7° | 180.0° |
| C17 | C16 | C15 | C5 | 180.0° | 179.7° |
| C16 | C17 | H20 | H19 | 120.0° | 120.0° |
| C16 | C17 | H20 | H18 | 120.0° | 120.0° |
| C16 | C17 | H19 | H18 | 120.0° | 120.0° |
| C17 | C16 | C15 | H17 | 0.0° | 0.3° |
| C1 | C2 | C16 | C3 | 179.5° | 180.0° |
| C1 | C2 | C16 | C15 | 179.7° | 179.4° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C3 | H5 | 0.1° | 0.3° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C16 | C15 | C5 | 0.1° | 0.9° |
| C16 | C2 | C3 | C4 | 0.4° | 0.1° |
| C16 | C2 | C3 | H5 | 179.6° | 179.7° |
| C2 | C16 | C17 | H20 | 90.1° | 90.0° |
| C2 | C16 | C17 | H19 | 150.0° | 150.0° |
| C2 | C16 | C17 | H18 | 30.0° | 30.0° |
| C16 | C2 | C1 | H4 | 89.8° | 90.0° |
| C16 | C2 | C1 | H3 | 150.3° | 150.0° |
| C16 | C2 | C1 | H2 | 30.3° | 30.0° |
| C2 | C16 | C15 | H17 | 179.9° | 179.7° |
| C15 | C16 | C2 | C3 | 0.2° | 0.6° |
| C16 | C15 | C5 | H17 | 180.0° | 179.4° |
| C16 | C15 | C5 | C4 | 0.3° | 0.6° |
| C16 | C15 | C5 | C6 | 179.8° | 180.0° |
| C15 | C16 | C17 | H20 | 90.0° | 90.6° |
| C15 | C16 | C17 | H19 | 29.9° | 29.4° |
| C15 | C16 | C17 | H18 | 149.9° | 149.4° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C3 | C2 | C1 | H4 | 89.7° | 90.0° |
| C3 | C2 | C1 | H3 | 30.3° | 30.0° |
| C3 | C2 | C1 | H2 | 150.3° | 150.0° |
| C2 | C3 | C4 | H6 | 179.7° | 179.7° |
| C15 | C5 | C4 | C3 | 0.1° | 0.1° |
| C15 | C5 | C4 | C6 | 179.5° | 179.4° |
| C15 | C5 | C6 | C7 | 133.3° | 90.0° |
| C15 | C5 | C6 | H7 | 105.2° | 150.0° |
| C15 | C5 | C6 | H8 | 11.8° | 30.0° |
| C15 | C5 | C4 | H6 | 179.9° | 179.9° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.5° | 179.5° |
| C4 | C5 | C6 | C7 | 47.2° | 90.6° |
| C5 | C4 | C3 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H7 | 74.2° | 29.4° |
| C4 | C5 | C6 | H8 | 168.7° | 149.4° |
| C4 | C5 | C15 | H17 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 121.5° | 120.0° |
| C5 | C6 | C7 | H8 | 121.5° | 120.0° |
| C5 | C6 | C7 | C8 | 169.3° | 175.0° |
| C5 | C6 | C7 | N1 | 65.1° | 65.0° |
| C5 | C6 | H7 | H8 | 115.3° | 120.0° |
| C6 | C5 | C15 | H17 | 0.3° | 0.5° |
| C6 | C5 | C4 | H6 | 0.4° | 0.6° |
| C5 | C6 | C7 | H1 | 54.1° | 55.0° |
| O1 | C8 | C7 | C6 | 28.8° | 55.0° |
| O1 | C8 | C7 | H10 | 119.7° | 120.0° |
| O1 | C8 | C7 | H9 | 119.7° | 120.0° |
| O1 | C8 | C7 | N1 | 156.1° | 65.0° |
| O1 | C8 | C7 | H1 | 86.3° | 175.0° |
| O1 | C8 | H10 | H9 | 120.9° | 120.0° |
| C6 | C7 | C8 | N1 | 127.2° | 120.0° |
| C6 | C7 | C8 | H1 | 115.1° | 120.0° |
| C6 | C7 | N1 | H1 | 118.7° | 120.0° |
| C6 | C7 | N1 | C9 | 74.6° | 155.0° |
| C7 | C6 | H7 | H8 | 115.4° | 120.0° |
| C6 | C7 | C8 | H10 | 90.8° | 65.1° |
| C6 | C7 | C8 | H9 | 148.5° | 175.0° |
| C6 | C7 | N1 | H12 | 162.7° | 25.0° |
| C8 | C7 | N1 | H1 | 117.2° | 120.0° |
| C8 | C7 | N1 | C9 | 49.5° | 85.0° |
| C8 | C7 | C6 | H7 | 69.2° | 65.0° |
| C8 | C7 | C6 | H8 | 47.8° | 55.0° |
| C7 | C8 | H10 | H9 | 120.9° | 120.0° |
| C8 | C7 | N1 | H12 | 73.2° | 95.0° |
| C7 | C8 | O1 | H11 | 180.0° | 179.9° |
| C7 | N1 | C9 | H12 | 122.7° | 180.0° |
| C7 | N1 | C9 | N2 | 7.6° | 0.0° |
| C7 | N1 | C9 | C12 | 172.4° | 180.0° |
| N1 | C7 | C6 | H7 | 56.4° | 55.0° |
| N1 | C7 | C6 | H8 | 173.4° | 175.0° |
| N1 | C7 | C8 | H10 | 36.4° | 175.0° |
| N1 | C7 | C8 | H9 | 84.2° | 55.0° |
| N1 | C9 | N2 | C12 | 180.0° | 180.0° |
| N1 | C9 | C12 | C13 | 0.0° | 0.0° |
| N1 | C9 | N2 | C10 | 179.7° | 180.0° |
| N1 | C9 | C12 | C11 | 179.9° | 180.0° |
| C9 | N1 | C7 | H1 | 166.7° | 35.0° |
| N2 | C9 | C12 | C13 | 180.0° | 179.9° |
| N2 | C9 | C12 | C11 | 0.1° | 0.0° |
| C9 | N2 | C10 | N3 | 0.5° | 0.0° |
| C9 | N2 | C10 | H13 | 179.5° | 180.0° |
| N2 | C9 | N1 | H12 | 130.2° | 180.0° |
| C9 | C12 | C13 | C11 | 179.9° | 180.0° |
| C9 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C9 | N2 | C10 | 0.2° | 0.0° |
| C9 | C12 | C11 | N4 | 180.0° | 180.0° |
| C9 | C12 | C11 | N3 | 0.1° | 0.0° |
| C9 | C12 | C13 | H14 | 0.0° | 0.0° |
| C12 | C9 | N1 | H12 | 49.7° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 0.1° | 0.0° |
| C13 | C12 | C11 | N4 | 0.0° | 0.0° |
| C13 | C12 | C11 | N3 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 179.9° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | N4 | H15 | 180.0° | 179.9° |
| C13 | C14 | N4 | C11 | 0.1° | 0.0° |
| C13 | C14 | N4 | H16 | 179.9° | 179.9° |
| N2 | C10 | N3 | H13 | 180.0° | 180.0° |
| N2 | C10 | N3 | C11 | 0.5° | 0.0° |
| C12 | C11 | N4 | C14 | 0.0° | 0.0° |
| C12 | C11 | N3 | C10 | 0.3° | 0.0° |
| C12 | C11 | N4 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| C12 | C11 | N4 | H16 | 179.9° | 180.0° |
| C14 | N4 | C11 | H16 | 180.0° | 180.0° |
| C14 | N4 | C11 | N3 | 179.9° | 180.0° |
| N4 | C14 | C13 | H14 | 179.9° | 180.0° |
| C10 | N3 | C11 | N4 | 179.8° | 180.0° |
| C11 | N4 | C14 | H15 | 179.9° | 179.9° |
| C11 | N3 | C10 | H13 | 179.5° | 180.0° |
| N3 | C11 | N4 | H16 | 0.1° | 0.0° |
| H5 | C3 | C4 | H6 | 0.2° | 0.1° |
| H7 | C6 | C7 | H1 | 175.6° | 175.0° |
| H8 | C6 | C7 | H1 | 67.4° | 65.0° |
| H15 | C14 | C13 | H14 | 0.1° | 0.1° |
| H15 | C14 | N4 | H16 | 0.1° | 0.0° |
| H20 | C17 | H19 | H18 | 120.0° | 120.1° |
| H4 | C1 | H3 | H2 | 120.0° | 120.0° |
| H1 | C7 | C8 | H10 | 154.1° | 55.0° |
| H1 | C7 | C8 | H9 | 33.4° | 65.0° |
| H1 | C7 | N1 | H12 | 44.0° | 145.0° |
| H10 | C8 | O1 | H11 | 60.3° | 59.9° |
| H9 | C8 | O1 | H11 | 60.3° | 60.0° |
