A1AB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C7 | sing | 1.39Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.52Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.31Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.52Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.31Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.52Å | |
| C3 | N2 | doub | 1.31Å | 1.45Å | |
| C3 | C10 | sing | 1.48Å | 1.53Å | |
| N2 | N1 | sing | 1.28Å | 1.41Å | |
| C17 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C16 | sing | 1.37Å | 1.40Å | |
| O2 | C15 | sing | 1.44Å | 1.37Å | |
| C16 | C14 | doub | 1.39Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.29Å | 1.45Å | |
| C12 | C2 | sing | 1.52Å | 1.52Å | |
| C14 | C13 | sing | 1.39Å | 1.52Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.41Å | |
| C15 | O1 | sing | 1.44Å | 1.37Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C7 | C6 | 119.3° | 119.9° |
| N3 | C7 | C8 | 120.9° | 119.9° |
| C7 | N3 | H2 | 109.5° | 119.9° |
| C7 | N3 | H3 | 109.5° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.1° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.2° | 119.9° |
| C6 | C5 | H4 | 119.9° | 120.1° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| C5 | C4 | C9 | 119.8° | 119.9° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C8 | C9 | C4 | 119.9° | 119.9° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | H18 | 120.1° | 120.0° |
| C9 | C4 | C3 | 121.3° | 120.1° |
| C4 | C9 | H18 | 120.1° | 120.1° |
| C4 | C3 | N2 | 90.4° | 115.6° |
| C4 | C3 | C10 | 142.3° | 115.7° |
| N2 | C3 | C10 | 126.2° | 128.6° |
| C3 | N2 | N1 | 125.9° | 133.0° |
| C3 | C10 | C17 | 117.3° | 113.1° |
| C3 | C10 | C11 | 122.1° | 127.0° |
| N2 | N1 | C2 | 116.8° | 133.0° |
| C10 | C17 | C16 | 119.4° | 119.4° |
| C17 | C10 | C11 | 120.6° | 119.8° |
| C10 | C17 | H10 | 120.3° | 120.3° |
| C17 | C16 | O2 | 131.7° | 131.1° |
| C17 | C16 | C14 | 119.8° | 120.3° |
| C16 | C17 | H10 | 120.3° | 120.3° |
| C10 | C11 | C12 | 124.1° | 125.9° |
| C10 | C11 | C13 | 121.0° | 120.7° |
| C16 | O2 | C15 | 106.3° | 105.5° |
| O2 | C16 | C14 | 108.5° | 108.6° |
| O2 | C15 | O1 | 108.4° | 103.7° |
| O2 | C15 | H8 | 109.7° | 110.6° |
| O2 | C15 | H9 | 109.7° | 110.7° |
| C16 | C14 | C13 | 120.0° | 120.2° |
| C16 | C14 | O1 | 109.2° | 108.6° |
| C12 | C11 | C13 | 114.9° | 113.5° |
| C11 | C12 | C2 | 111.5° | 124.8° |
| C11 | C12 | H14 | 109.0° | 106.3° |
| C11 | C12 | H15 | 108.9° | 106.3° |
| C11 | C13 | C14 | 119.2° | 119.6° |
| C11 | C13 | H7 | 120.4° | 120.2° |
| N1 | C2 | C12 | 124.0° | 127.7° |
| N1 | C2 | C1 | 109.6° | 116.2° |
| C12 | C2 | C1 | 109.4° | 116.2° |
| C2 | C12 | H14 | 108.9° | 106.3° |
| C2 | C12 | H15 | 108.9° | 106.3° |
| C13 | C14 | O1 | 130.8° | 131.2° |
| C14 | C13 | H7 | 120.4° | 120.3° |
| C14 | O1 | C15 | 105.8° | 105.5° |
| O1 | C15 | H8 | 109.7° | 110.5° |
| O1 | C15 | H9 | 109.7° | 110.6° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.4° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H8 | C15 | H9 | 109.5° | 110.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 105.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C7 | C6 | C8 | 179.9° | 180.0° |
| N3 | C7 | C6 | C5 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | N3 | H2 | H3 | 120.0° | 179.9° |
| N3 | C7 | C6 | H5 | 0.0° | 0.1° |
| N3 | C7 | C8 | H6 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | N3 | H2 | 180.0° | 0.0° |
| C6 | C7 | N3 | H3 | 60.0° | 180.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 179.5° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.1° |
| C8 | C7 | N3 | H2 | 0.1° | 180.0° |
| C8 | C7 | N3 | H3 | 120.1° | 0.1° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | H18 | 179.8° | 179.7° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C5 | C4 | C9 | C3 | 179.4° | 179.8° |
| C5 | C4 | C3 | N2 | 138.6° | 115.7° |
| C5 | C4 | C3 | C10 | 28.4° | 64.2° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C5 | C4 | C9 | H18 | 179.8° | 179.7° |
| C8 | C9 | C4 | H18 | 180.0° | 179.7° |
| C8 | C9 | C4 | C3 | 179.6° | 179.7° |
| C9 | C4 | C3 | N2 | 42.0° | 64.0° |
| C9 | C4 | C3 | C10 | 151.0° | 116.0° |
| C9 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C9 | C8 | H6 | 179.8° | 180.0° |
| C4 | C3 | N2 | C10 | 170.2° | 179.9° |
| C4 | C3 | N2 | N1 | 157.7° | 180.0° |
| C4 | C3 | C10 | C17 | 33.5° | 0.2° |
| C4 | C3 | C10 | C11 | 146.1° | 179.9° |
| C3 | C4 | C5 | H4 | 0.5° | 0.2° |
| C3 | C4 | C9 | H18 | 0.4° | 0.0° |
| N2 | C3 | C10 | C17 | 162.6° | 179.9° |
| N2 | C3 | C10 | C11 | 17.8° | 0.0° |
| C3 | N2 | N1 | C2 | 51.5° | 0.1° |
| C10 | C3 | N2 | N1 | 32.1° | 0.0° |
| C3 | C10 | C17 | C11 | 179.6° | 179.9° |
| C3 | C10 | C17 | C16 | 179.9° | 179.8° |
| C3 | C10 | C11 | C12 | 0.4° | 0.0° |
| C3 | C10 | C11 | C13 | 180.0° | 179.9° |
| C3 | C10 | C17 | H10 | 0.1° | 0.0° |
| N2 | N1 | C2 | C12 | 7.5° | 0.0° |
| N2 | N1 | C2 | C1 | 139.2° | 180.0° |
| C10 | C17 | C16 | H10 | 180.0° | 179.9° |
| C10 | C17 | C16 | O2 | 179.7° | 179.9° |
| C10 | C17 | C16 | C14 | 0.1° | 0.1° |
| C17 | C10 | C11 | C12 | 180.0° | 179.9° |
| C17 | C10 | C11 | C13 | 0.4° | 0.0° |
| C16 | C17 | C10 | C11 | 0.3° | 0.1° |
| C17 | C16 | O2 | C14 | 179.8° | 180.0° |
| C17 | C16 | O2 | C15 | 171.9° | 162.7° |
| C17 | C16 | C14 | C13 | 0.1° | 0.0° |
| C17 | C16 | C14 | O1 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.6° | 179.9° |
| C10 | C11 | C12 | C2 | 55.8° | 0.0° |
| C10 | C11 | C13 | C14 | 0.2° | 0.1° |
| C10 | C11 | C13 | H7 | 179.8° | 179.9° |
| C11 | C10 | C17 | H10 | 179.7° | 180.0° |
| C10 | C11 | C12 | H14 | 176.1° | 124.1° |
| C10 | C11 | C12 | H15 | 64.5° | 124.0° |
| O2 | C16 | C14 | C13 | 179.9° | 180.0° |
| O2 | C16 | C14 | O1 | 0.1° | 0.0° |
| C16 | O2 | C15 | O1 | 13.0° | 27.2° |
| C16 | O2 | C15 | H8 | 106.8° | 145.7° |
| C16 | O2 | C15 | H9 | 132.8° | 91.4° |
| O2 | C16 | C17 | H10 | 0.3° | 0.0° |
| C15 | O2 | C16 | C14 | 7.9° | 17.3° |
| O2 | C15 | O1 | C14 | 12.9° | 27.3° |
| O2 | C15 | O1 | H8 | 119.8° | 118.6° |
| O2 | C15 | O1 | H9 | 119.8° | 118.7° |
| O2 | C15 | H8 | H9 | 120.5° | 123.0° |
| C16 | C14 | C13 | C11 | 0.0° | 0.1° |
| C16 | C14 | C13 | O1 | 179.9° | 180.0° |
| C16 | C14 | O1 | C15 | 8.0° | 17.4° |
| C16 | C14 | C13 | H7 | 180.0° | 179.9° |
| C14 | C16 | C17 | H10 | 179.9° | 180.0° |
| C11 | C12 | C2 | N1 | 69.2° | 0.0° |
| C11 | C12 | C2 | H14 | 120.3° | 124.0° |
| C11 | C12 | C2 | H15 | 120.3° | 124.1° |
| C12 | C11 | C13 | C14 | 179.9° | 179.8° |
| C11 | C12 | C2 | C1 | 159.0° | 180.0° |
| C12 | C11 | C13 | H7 | 0.1° | 0.2° |
| C11 | C12 | H14 | H15 | 119.0° | 112.6° |
| C13 | C11 | C12 | C2 | 123.9° | 179.9° |
| C11 | C13 | C14 | H7 | 180.0° | 180.0° |
| C11 | C13 | C14 | O1 | 180.0° | 179.9° |
| C13 | C11 | C12 | H14 | 3.6° | 55.9° |
| C13 | C11 | C12 | H15 | 115.8° | 56.0° |
| N1 | C2 | C12 | C1 | 131.8° | 180.0° |
| N1 | C2 | C1 | H11 | 0.0° | 0.0° |
| N1 | C2 | C1 | H12 | 120.0° | 120.0° |
| N1 | C2 | C1 | H13 | 120.0° | 119.9° |
| N1 | C2 | C12 | H14 | 170.5° | 124.1° |
| N1 | C2 | C12 | H15 | 51.1° | 124.0° |
| C12 | C2 | C1 | H11 | 139.0° | 180.0° |
| C12 | C2 | C1 | H12 | 101.0° | 60.0° |
| C12 | C2 | C1 | H13 | 19.0° | 60.0° |
| C2 | C12 | H14 | H15 | 119.1° | 112.6° |
| C13 | C14 | O1 | C15 | 172.0° | 162.6° |
| O1 | C14 | C13 | H7 | 0.1° | 0.1° |
| C14 | O1 | C15 | H8 | 106.9° | 145.8° |
| C14 | O1 | C15 | H9 | 132.8° | 91.4° |
| O1 | C15 | H8 | H9 | 120.5° | 122.7° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C12 | H14 | 38.7° | 56.0° |
| C1 | C2 | C12 | H15 | 80.7° | 55.9° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| H6 | C8 | C9 | H18 | 0.2° | 0.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
