A1A3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C1 | N10 | sing | 1.39Å | 1.40Å | |
| N10 | C11 | sing | 1.46Å | 1.48Å | |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C12 | S13 | sing | 1.82Å | 1.79Å | |
| S13 | C14 | sing | 1.76Å | 1.75Å | |
| C14 | C15 | doub | 1.34Å | 1.36Å | |
| C14 | C16 | sing | 1.46Å | 1.48Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | N18 | sing | 1.35Å | 1.34Å | |
| N18 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.48Å | |
| N6 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | N10 | sing | 1.37Å | 1.35Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H21C | sing | 1.01Å | 1.00Å | |
| N21 | H21B | sing | 1.01Å | 1.00Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.0° | 118.6° |
| C2 | C1 | N10 | 122.9° | 120.8° |
| C2 | C1 | N6 | 121.2° | 118.4° |
| C1 | C2 | C9 | 139.3° | 135.2° |
| C2 | C3 | N4 | 125.9° | 118.6° |
| C2 | C3 | N7 | 107.3° | 107.2° |
| C3 | C2 | C9 | 106.7° | 106.2° |
| C3 | N4 | C5 | 112.8° | 120.7° |
| N4 | C3 | N7 | 126.8° | 134.3° |
| N4 | C5 | N6 | 129.1° | 122.8° |
| N4 | C5 | H5 | 115.5° | 118.6° |
| C5 | N6 | C1 | 117.0° | 121.0° |
| N6 | C5 | H5 | 115.4° | 118.7° |
| C3 | N7 | C8 | 110.2° | 110.0° |
| C3 | N7 | H1 | 124.9° | 125.0° |
| N7 | C8 | C9 | 108.9° | 109.8° |
| N7 | C8 | H8 | 125.6° | 125.1° |
| C8 | N7 | H1 | 124.9° | 124.9° |
| C8 | C9 | C2 | 107.0° | 106.9° |
| C9 | C8 | H8 | 125.5° | 125.1° |
| C8 | C9 | H9 | 126.5° | 126.6° |
| C1 | N10 | C11 | 118.7° | 118.6° |
| N10 | C1 | N6 | 115.7° | 120.8° |
| C1 | N10 | C15 | 122.7° | 118.7° |
| N10 | C11 | C12 | 111.5° | 108.7° |
| C11 | N10 | C15 | 118.3° | 122.7° |
| N10 | C11 | H11A | 108.9° | 109.6° |
| N10 | C11 | H11B | 109.0° | 109.8° |
| C11 | C12 | S13 | 112.4° | 107.7° |
| C12 | C11 | H11A | 109.0° | 109.6° |
| C12 | C11 | H11B | 108.9° | 109.5° |
| C11 | C12 | H12B | 108.7° | 109.8° |
| C11 | C12 | H12A | 108.8° | 109.8° |
| C12 | S13 | C14 | 97.3° | 102.2° |
| S13 | C12 | H12B | 108.7° | 109.8° |
| S13 | C12 | H12A | 108.7° | 109.8° |
| S13 | C14 | C15 | 124.0° | 121.3° |
| S13 | C14 | C16 | 118.3° | 119.3° |
| C15 | C14 | C16 | 117.8° | 119.3° |
| C14 | C15 | N10 | 126.6° | 124.8° |
| C14 | C15 | H15 | 116.7° | 117.6° |
| C14 | C16 | O17 | 120.8° | 120.0° |
| C14 | C16 | N18 | 116.8° | 120.0° |
| O17 | C16 | N18 | 122.5° | 120.0° |
| C16 | N18 | C19 | 122.0° | 120.0° |
| C16 | N18 | H18 | 119.0° | 120.0° |
| N18 | C19 | C20 | 113.0° | 109.5° |
| N18 | C19 | H19A | 108.6° | 109.5° |
| N18 | C19 | H19B | 108.6° | 109.5° |
| C19 | N18 | H18 | 119.0° | 120.0° |
| C19 | C20 | N21 | 110.7° | 109.5° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| C20 | C19 | H19B | 108.6° | 109.4° |
| C19 | C20 | H20B | 109.2° | 109.4° |
| C19 | C20 | H20A | 109.1° | 109.5° |
| N21 | C20 | H20B | 109.1° | 109.5° |
| N21 | C20 | H20A | 109.2° | 109.5° |
| C20 | N21 | H21C | 109.5° | 111.0° |
| C20 | N21 | H21B | 109.5° | 111.0° |
| C2 | C9 | H9 | 126.5° | 126.6° |
| N10 | C15 | H15 | 116.7° | 117.5° |
| H11A | C11 | H11B | 109.5° | 109.6° |
| H12B | C12 | H12A | 109.5° | 109.8° |
| H19A | C19 | H19B | 109.4° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.4° |
| H21C | N21 | H21B | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C9 | 179.6° | 179.9° |
| C1 | C2 | C3 | N4 | 1.0° | 0.0° |
| C2 | C1 | N6 | C5 | 0.5° | 0.4° |
| C1 | C2 | C3 | N7 | 179.8° | 180.0° |
| C1 | C2 | C9 | C8 | 179.6° | 180.0° |
| C2 | C1 | N10 | N6 | 175.0° | 179.7° |
| C2 | C1 | N10 | C11 | 178.9° | 88.8° |
| C2 | C1 | N10 | C15 | 6.8° | 91.2° |
| C1 | C2 | C9 | H9 | 0.4° | 0.1° |
| C2 | C3 | N4 | N7 | 179.1° | 180.0° |
| C2 | C3 | N4 | C5 | 0.8° | 0.1° |
| C2 | C3 | N7 | C8 | 0.2° | 0.0° |
| C3 | C2 | C9 | C8 | 0.1° | 0.0° |
| C3 | C2 | C1 | N10 | 174.0° | 179.9° |
| C3 | C2 | C1 | N6 | 0.8° | 0.2° |
| C3 | C2 | C9 | H9 | 179.8° | 180.0° |
| C2 | C3 | N7 | H1 | 179.8° | 180.0° |
| C3 | N4 | C5 | N6 | 0.5° | 0.1° |
| N4 | C3 | N7 | C8 | 179.4° | 180.0° |
| N4 | C3 | C2 | C9 | 179.4° | 180.0° |
| C3 | N4 | C5 | H5 | 179.5° | 179.7° |
| N4 | C3 | N7 | H1 | 0.6° | 0.0° |
| N4 | C5 | N6 | H5 | 180.0° | 179.5° |
| C5 | N4 | C3 | N7 | 179.9° | 179.9° |
| N4 | C5 | N6 | C1 | 0.3° | 0.4° |
| C5 | N6 | C1 | N10 | 174.6° | 179.8° |
| C3 | N7 | C8 | H1 | 180.0° | 180.0° |
| C3 | N7 | C8 | C9 | 0.1° | 0.0° |
| N7 | C3 | C2 | C9 | 0.2° | 0.0° |
| C3 | N7 | C8 | H8 | 179.9° | 180.0° |
| N7 | C8 | C9 | H8 | 180.0° | 180.0° |
| N7 | C8 | C9 | C2 | 0.0° | 0.0° |
| N7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C2 | H9 | 180.0° | 179.9° |
| C9 | C8 | N7 | H1 | 179.9° | 180.0° |
| C1 | N10 | C11 | C15 | 174.5° | 180.0° |
| C1 | N10 | C11 | C12 | 146.9° | 127.5° |
| C1 | N10 | C15 | C14 | 170.8° | 162.1° |
| N10 | C1 | C2 | C9 | 5.5° | 0.0° |
| C1 | N10 | C11 | H11A | 26.6° | 112.7° |
| C1 | N10 | C11 | H11B | 92.8° | 7.7° |
| C1 | N10 | C15 | H15 | 9.2° | 18.0° |
| N10 | C11 | C12 | H11A | 120.3° | 119.8° |
| N10 | C11 | C12 | H11B | 120.3° | 119.9° |
| N10 | C11 | C12 | S13 | 64.6° | 64.0° |
| C11 | N10 | C15 | C14 | 3.5° | 18.0° |
| C11 | N10 | C1 | N6 | 6.1° | 91.5° |
| N10 | C11 | H11A | H11B | 119.0° | 120.6° |
| N10 | C11 | C12 | H12B | 55.9° | 55.6° |
| N10 | C11 | C12 | H12A | 175.0° | 176.4° |
| C11 | N10 | C15 | H15 | 176.5° | 162.0° |
| C11 | C12 | S13 | H12B | 120.4° | 119.6° |
| C11 | C12 | S13 | H12A | 120.4° | 119.6° |
| C11 | C12 | S13 | C14 | 45.6° | 45.9° |
| C12 | C11 | N10 | C15 | 38.6° | 52.5° |
| C12 | C11 | H11A | H11B | 119.0° | 120.2° |
| C11 | C12 | H12B | H12A | 118.7° | 120.9° |
| C12 | S13 | C14 | C15 | 8.0° | 15.8° |
| C12 | S13 | C14 | C16 | 171.7° | 164.1° |
| S13 | C12 | C11 | H11A | 175.1° | 55.8° |
| S13 | C12 | C11 | H11B | 55.8° | 176.1° |
| S13 | C12 | H12B | H12A | 118.7° | 120.9° |
| S13 | C14 | C15 | C16 | 179.7° | 179.9° |
| S13 | C14 | C16 | O17 | 158.2° | 180.0° |
| S13 | C14 | C16 | N18 | 20.7° | 0.1° |
| S13 | C14 | C15 | N10 | 17.3° | 0.9° |
| C14 | S13 | C12 | H12B | 74.8° | 73.7° |
| C14 | S13 | C12 | H12A | 166.0° | 165.4° |
| S13 | C14 | C15 | H15 | 162.6° | 179.1° |
| C15 | C14 | C16 | O17 | 21.4° | 0.1° |
| C15 | C14 | C16 | N18 | 159.6° | 180.0° |
| C14 | C15 | N10 | H15 | 180.0° | 180.0° |
| C14 | C16 | O17 | N18 | 178.9° | 179.9° |
| C14 | C16 | N18 | C19 | 179.3° | 180.0° |
| C16 | C14 | C15 | N10 | 163.0° | 179.1° |
| C16 | C14 | C15 | H15 | 17.0° | 0.9° |
| C14 | C16 | N18 | H18 | 0.7° | 0.0° |
| O17 | C16 | N18 | C19 | 1.7° | 0.1° |
| O17 | C16 | N18 | H18 | 178.3° | 180.0° |
| C16 | N18 | C19 | H18 | 180.0° | 180.0° |
| C16 | N18 | C19 | C20 | 125.3° | 180.0° |
| C16 | N18 | C19 | H19A | 114.1° | 60.0° |
| C16 | N18 | C19 | H19B | 4.8° | 60.1° |
| N18 | C19 | C20 | H19A | 120.5° | 120.0° |
| N18 | C19 | C20 | H19B | 120.5° | 120.0° |
| N18 | C19 | C20 | N21 | 107.6° | 180.0° |
| N18 | C19 | H19A | H19B | 118.4° | 120.0° |
| N18 | C19 | C20 | H20B | 132.2° | 60.0° |
| N18 | C19 | C20 | H20A | 12.6° | 60.0° |
| C19 | C20 | N21 | H20B | 120.2° | 120.0° |
| C19 | C20 | N21 | H20A | 120.2° | 120.0° |
| C20 | C19 | H19A | H19B | 118.4° | 120.0° |
| C19 | C20 | H20B | H20A | 119.4° | 120.0° |
| C20 | C19 | N18 | H18 | 54.7° | 0.0° |
| C19 | C20 | N21 | H21C | 180.0° | 56.1° |
| C19 | C20 | N21 | H21B | 60.0° | 180.0° |
| N21 | C20 | C19 | H19A | 12.9° | 60.0° |
| N21 | C20 | C19 | H19B | 131.8° | 60.0° |
| N21 | C20 | H20B | H20A | 119.5° | 120.0° |
| C20 | N21 | H21C | H21B | 120.0° | 123.9° |
| N6 | C1 | C2 | C9 | 179.8° | 179.7° |
| N6 | C1 | N10 | C15 | 168.2° | 88.5° |
| C1 | N6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C9 | C8 | H8 | 180.0° | 180.0° |
| C15 | N10 | C11 | H11A | 158.9° | 67.3° |
| C15 | N10 | C11 | H11B | 81.7° | 172.3° |
| H11A | C11 | C12 | H12B | 64.5° | 175.3° |
| H11A | C11 | C12 | H12A | 54.7° | 63.8° |
| H11B | C11 | C12 | H12B | 176.2° | 64.4° |
| H11B | C11 | C12 | H12A | 64.6° | 56.5° |
| H19A | C19 | C20 | H20B | 107.3° | 60.0° |
| H19A | C19 | C20 | H20A | 133.1° | 180.0° |
| H19A | C19 | N18 | H18 | 65.9° | 120.0° |
| H19B | C19 | C20 | H20B | 11.7° | 180.0° |
| H19B | C19 | C20 | H20A | 108.0° | 60.0° |
| H19B | C19 | N18 | H18 | 175.2° | 120.0° |
| H20B | C20 | N21 | H21C | 59.8° | 63.9° |
| H20B | C20 | N21 | H21B | 179.8° | 60.0° |
| H20A | C20 | N21 | H21C | 59.8° | 176.1° |
| H20A | C20 | N21 | H21B | 60.2° | 60.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H8 | C8 | N7 | H1 | 0.1° | 0.0° |
