A1AB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.31Å | |
| C1 | N2 | doub | 1.30Å | 1.31Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.43Å | |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.41Å | |
| C15 | N4 | sing | 1.38Å | 1.35Å | |
| C15 | N5 | doub | 1.31Å | 1.34Å | |
| C14 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | O1 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.37Å | 1.35Å | Aromatic |
| N6 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 119.8° | 120.0° |
| N1 | C1 | C2 | 119.9° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| N2 | C1 | C2 | 120.3° | 119.9° |
| C1 | N2 | H4 | 112.0° | 120.0° |
| C1 | C2 | C3 | 119.6° | 119.9° |
| C1 | C2 | C17 | 120.3° | 119.9° |
| C2 | C3 | C4 | 122.0° | 120.5° |
| C3 | C2 | C17 | 120.0° | 120.2° |
| C2 | C3 | H5 | 119.0° | 119.7° |
| C3 | C4 | C5 | 118.0° | 120.1° |
| C3 | C4 | H6 | 121.0° | 119.9° |
| C4 | C3 | H5 | 119.0° | 119.7° |
| C4 | C5 | N3 | 130.9° | 133.0° |
| C4 | C5 | C16 | 120.1° | 119.7° |
| C5 | C4 | H6 | 121.0° | 120.0° |
| C5 | N3 | C6 | 106.6° | 109.8° |
| N3 | C5 | C16 | 109.0° | 107.3° |
| N3 | C6 | C7 | 121.3° | 125.2° |
| N3 | C6 | N6 | 111.5° | 109.7° |
| C6 | C7 | C8 | 130.5° | 125.8° |
| C7 | C6 | N6 | 127.1° | 125.1° |
| C6 | C7 | O1 | 120.8° | 125.8° |
| C7 | C8 | C9 | 108.2° | 106.9° |
| C8 | C7 | O1 | 108.6° | 108.4° |
| C7 | C8 | H7 | 125.9° | 126.6° |
| C8 | C9 | C10 | 107.7° | 106.9° |
| C9 | C8 | H7 | 125.9° | 126.6° |
| C8 | C9 | H8 | 126.1° | 126.5° |
| C9 | C10 | C11 | 128.8° | 125.8° |
| C9 | C10 | O1 | 110.1° | 108.4° |
| C10 | C9 | H8 | 126.2° | 126.5° |
| C10 | C11 | C12 | 122.3° | 125.2° |
| C11 | C10 | O1 | 121.0° | 125.8° |
| C10 | C11 | S1 | 127.4° | 125.2° |
| C11 | C12 | C13 | 112.7° | 114.7° |
| C12 | C11 | S1 | 110.2° | 109.6° |
| C11 | C12 | H9 | 123.7° | 122.7° |
| C12 | C13 | C14 | 113.1° | 114.8° |
| C13 | C12 | H9 | 123.7° | 122.6° |
| C12 | C13 | H10 | 123.4° | 122.6° |
| C13 | C14 | C15 | 124.0° | 125.1° |
| C13 | C14 | S1 | 109.7° | 109.7° |
| C14 | C13 | H10 | 123.4° | 122.6° |
| C14 | C15 | N4 | 120.5° | 120.0° |
| C14 | C15 | N5 | 119.1° | 120.0° |
| C15 | C14 | S1 | 126.2° | 125.1° |
| N4 | C15 | N5 | 120.3° | 120.0° |
| C15 | N4 | H12 | 120.0° | 120.0° |
| C15 | N4 | H11 | 120.0° | 120.0° |
| C15 | N5 | H13 | 112.0° | 120.0° |
| C14 | S1 | C11 | 91.6° | 91.1° |
| C10 | O1 | C7 | 105.2° | 109.4° |
| C6 | N6 | C16 | 107.6° | 107.0° |
| C6 | N6 | H15 | 126.2° | 126.5° |
| N6 | C16 | C17 | 132.7° | 133.8° |
| N6 | C16 | C5 | 105.3° | 106.3° |
| C16 | N6 | H15 | 126.2° | 126.5° |
| C16 | C17 | C2 | 117.8° | 119.6° |
| C17 | C16 | C5 | 122.0° | 120.0° |
| C16 | C17 | H16 | 121.1° | 120.2° |
| C2 | C17 | H16 | 121.1° | 120.2° |
| H2 | N1 | H1 | 120.0° | 120.0° |
| H12 | N4 | H11 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 178.1° | 179.9° |
| N1 | C1 | C2 | C3 | 150.0° | 0.0° |
| N1 | C1 | C2 | C17 | 32.6° | 180.0° |
| C1 | N1 | H2 | H1 | 180.0° | 180.0° |
| N1 | C1 | N2 | H4 | 178.1° | 180.0° |
| N2 | C1 | C2 | C3 | 31.9° | 180.0° |
| N2 | C1 | C2 | C17 | 145.5° | 0.1° |
| N2 | C1 | N1 | H2 | 178.1° | 0.1° |
| N2 | C1 | N1 | H1 | 1.9° | 180.0° |
| C1 | C2 | C3 | C17 | 177.4° | 180.0° |
| C1 | C2 | C3 | C4 | 179.5° | 179.9° |
| C1 | C2 | C17 | C16 | 179.4° | 179.9° |
| C1 | C2 | C3 | H5 | 0.5° | 0.0° |
| C1 | C2 | C17 | H16 | 0.6° | 0.0° |
| C2 | C1 | N1 | H2 | 0.0° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 0.0° |
| C2 | C1 | N2 | H4 | 0.0° | 0.1° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C3 | C2 | C17 | C16 | 2.0° | 0.1° |
| C2 | C3 | C4 | H6 | 178.7° | 180.0° |
| C3 | C2 | C17 | H16 | 178.0° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | N3 | 179.7° | 180.0° |
| C4 | C3 | C2 | C17 | 2.1° | 0.1° |
| C3 | C4 | C5 | C16 | 0.4° | 0.1° |
| C4 | C5 | N3 | C16 | 179.9° | 179.9° |
| C4 | C5 | N3 | C6 | 178.8° | 179.9° |
| C4 | C5 | C16 | N6 | 179.7° | 179.9° |
| C4 | C5 | C16 | C17 | 0.4° | 0.3° |
| C5 | C4 | C3 | H5 | 178.7° | 180.0° |
| C5 | N3 | C6 | C7 | 177.5° | 180.0° |
| C5 | N3 | C6 | N6 | 1.8° | 0.3° |
| N3 | C5 | C16 | N6 | 0.4° | 0.0° |
| N3 | C5 | C16 | C17 | 179.6° | 179.8° |
| N3 | C5 | C4 | H6 | 0.3° | 0.1° |
| N3 | C6 | C7 | N6 | 175.0° | 179.6° |
| N3 | C6 | C7 | C8 | 12.1° | 0.4° |
| N3 | C6 | N6 | C16 | 1.6° | 0.3° |
| C6 | N3 | C5 | C16 | 1.3° | 0.1° |
| N3 | C6 | C7 | O1 | 170.4° | 180.0° |
| N3 | C6 | N6 | H15 | 178.5° | 179.7° |
| C6 | C7 | C8 | O1 | 177.7° | 179.7° |
| C6 | C7 | C8 | C9 | 177.9° | 180.0° |
| C6 | C7 | O1 | C10 | 179.6° | 179.8° |
| C7 | C6 | N6 | C16 | 176.9° | 180.0° |
| C6 | C7 | C8 | H7 | 2.1° | 0.1° |
| C7 | C6 | N6 | H15 | 3.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.0° |
| C8 | C7 | O1 | C10 | 1.7° | 0.5° |
| C8 | C7 | C6 | N6 | 162.9° | 180.0° |
| C7 | C8 | C9 | H8 | 178.6° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 178.4° | 179.8° |
| C8 | C9 | C10 | O1 | 2.5° | 0.3° |
| C9 | C8 | C7 | O1 | 0.2° | 0.3° |
| C9 | C10 | C11 | O1 | 175.5° | 179.5° |
| C9 | C10 | C11 | C12 | 27.2° | 179.5° |
| C9 | C10 | O1 | C7 | 2.6° | 0.4° |
| C9 | C10 | C11 | S1 | 148.0° | 0.8° |
| C10 | C9 | C8 | H7 | 178.6° | 180.0° |
| C10 | C11 | C12 | S1 | 176.0° | 179.7° |
| C10 | C11 | C12 | C13 | 170.3° | 179.9° |
| C10 | C11 | S1 | C14 | 163.6° | 180.0° |
| C11 | C10 | O1 | C7 | 178.9° | 180.0° |
| C10 | C11 | C12 | H9 | 9.8° | 0.1° |
| C11 | C10 | C9 | H8 | 1.6° | 0.1° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 6.3° | 0.0° |
| C12 | C11 | S1 | C14 | 12.1° | 0.3° |
| C12 | C11 | C10 | O1 | 148.3° | 0.0° |
| C11 | C12 | C13 | H10 | 173.7° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 165.6° | 180.0° |
| C12 | C13 | C14 | S1 | 15.2° | 0.2° |
| C13 | C12 | C11 | S1 | 5.7° | 0.2° |
| C13 | C14 | C15 | S1 | 179.1° | 179.7° |
| C13 | C14 | C15 | N4 | 178.2° | 180.0° |
| C13 | C14 | C15 | N5 | 3.3° | 0.0° |
| C13 | C14 | S1 | C11 | 15.6° | 0.3° |
| C14 | C13 | C12 | H9 | 173.7° | 180.0° |
| C14 | C15 | N4 | N5 | 178.5° | 180.0° |
| C15 | C14 | S1 | C11 | 165.2° | 179.9° |
| C15 | C14 | C13 | H10 | 14.4° | 0.0° |
| C14 | C15 | N4 | H12 | 178.5° | 0.1° |
| C14 | C15 | N4 | H11 | 1.5° | 180.0° |
| C14 | C15 | N5 | H13 | 178.5° | 180.0° |
| N4 | C15 | C14 | S1 | 0.9° | 0.3° |
| C15 | N4 | H12 | H11 | 180.0° | 179.9° |
| N4 | C15 | N5 | H13 | 0.0° | 0.0° |
| N5 | C15 | C14 | S1 | 177.6° | 179.7° |
| N5 | C15 | N4 | H12 | 0.0° | 179.9° |
| N5 | C15 | N4 | H11 | 180.0° | 0.0° |
| S1 | C14 | C13 | H10 | 164.8° | 179.8° |
| O1 | C10 | C11 | S1 | 36.5° | 179.7° |
| O1 | C10 | C9 | H8 | 177.5° | 179.7° |
| C6 | N6 | C16 | H15 | 180.0° | 180.0° |
| C6 | N6 | C16 | C17 | 178.5° | 179.6° |
| C6 | N6 | C16 | C5 | 0.7° | 0.2° |
| N6 | C6 | C7 | O1 | 14.6° | 0.4° |
| N6 | C16 | C17 | C5 | 179.0° | 179.8° |
| N6 | C16 | C17 | C2 | 179.7° | 179.9° |
| N6 | C16 | C17 | H16 | 0.2° | 0.1° |
| C16 | C17 | C2 | H16 | 180.0° | 179.9° |
| C17 | C16 | N6 | H15 | 1.5° | 0.4° |
| C2 | C17 | C16 | C5 | 1.2° | 0.3° |
| C17 | C2 | C3 | H5 | 177.9° | 180.0° |
| C16 | C5 | C4 | H6 | 179.6° | 179.8° |
| C5 | C16 | C17 | H16 | 178.8° | 179.8° |
| C5 | C16 | N6 | H15 | 179.4° | 179.8° |
| O1 | C7 | C8 | H7 | 179.8° | 179.7° |
| S1 | C11 | C12 | H9 | 174.2° | 179.8° |
| H6 | C4 | C3 | H5 | 1.3° | 0.0° |
| H9 | C12 | C13 | H10 | 6.3° | 0.0° |
| H7 | C8 | C9 | H8 | 1.4° | 0.1° |
