A1IME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C5 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.41Å | Aromatic |
| O3 | C11 | doub | 1.21Å | 1.24Å | |
| C2 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C12 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.49Å | |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | O2 | sing | 1.34Å | 1.26Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | O1 | doub | 1.22Å | 1.24Å | |
| N2 | C9 | sing | 1.47Å | 1.44Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 1.01Å | 1.00Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C3 | 123.8° | 121.4° |
| C4 | N1 | C5 | 116.5° | 122.2° |
| N1 | C4 | H5 | 118.1° | 119.3° |
| C4 | C3 | C2 | 121.2° | 119.2° |
| C4 | C3 | H4 | 119.4° | 120.4° |
| C3 | C4 | H5 | 118.1° | 119.3° |
| N1 | C5 | C6 | 126.2° | 128.5° |
| N1 | C5 | C12 | 122.9° | 119.0° |
| C3 | C2 | C12 | 115.6° | 118.6° |
| C3 | C2 | C1 | 122.3° | 120.7° |
| C2 | C3 | H4 | 119.4° | 120.4° |
| C6 | C5 | C12 | 110.9° | 112.5° |
| C5 | C6 | C7 | 113.7° | 115.6° |
| C5 | C6 | H6 | 123.2° | 122.2° |
| C5 | C12 | C2 | 119.7° | 119.6° |
| C5 | C12 | S1 | 110.6° | 109.7° |
| C6 | C7 | S1 | 110.5° | 110.7° |
| C6 | C7 | C8 | 128.4° | 124.6° |
| C7 | C6 | H6 | 123.2° | 122.3° |
| O3 | C11 | C10 | 117.8° | 120.0° |
| O3 | C11 | O2 | 123.9° | 120.0° |
| C12 | C2 | C1 | 121.4° | 120.7° |
| C2 | C12 | S1 | 129.5° | 130.8° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C12 | S1 | C7 | 94.0° | 91.6° |
| N3 | C10 | C11 | 110.5° | 109.5° |
| N3 | C10 | C9 | 109.2° | 109.5° |
| N3 | C10 | H10 | 108.1° | 109.5° |
| C10 | N3 | H12 | 109.5° | 111.0° |
| C10 | N3 | H13 | 109.5° | 111.0° |
| S1 | C7 | C8 | 121.0° | 124.7° |
| C7 | C8 | N2 | 120.1° | 120.0° |
| C7 | C8 | O1 | 116.0° | 120.0° |
| C10 | C11 | O2 | 118.4° | 120.0° |
| C11 | C10 | C9 | 113.6° | 109.4° |
| C11 | C10 | H10 | 107.6° | 109.5° |
| C11 | O2 | H14 | 109.5° | 117.0° |
| N2 | C8 | O1 | 123.8° | 120.0° |
| C8 | N2 | C9 | 118.4° | 120.0° |
| C8 | N2 | H7 | 120.8° | 120.0° |
| N2 | C9 | C10 | 114.8° | 109.5° |
| C9 | N2 | H7 | 120.8° | 120.0° |
| N2 | C9 | H8 | 108.1° | 109.4° |
| N2 | C9 | H9 | 108.2° | 109.5° |
| C9 | C10 | H10 | 107.7° | 109.5° |
| C10 | C9 | H8 | 108.1° | 109.5° |
| C10 | C9 | H9 | 108.1° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H12 | N3 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C3 | H5 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | N1 | C5 | C6 | 175.4° | 180.0° |
| C4 | N1 | C5 | C12 | 2.2° | 0.0° |
| N1 | C4 | C3 | H4 | 179.5° | 180.0° |
| C3 | C4 | N1 | C5 | 3.5° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C12 | 5.6° | 0.0° |
| C4 | C3 | C2 | C1 | 175.9° | 180.0° |
| N1 | C5 | C6 | C12 | 177.9° | 180.0° |
| N1 | C5 | C6 | C7 | 177.3° | 180.0° |
| N1 | C5 | C12 | C2 | 3.0° | 0.0° |
| N1 | C5 | C12 | S1 | 178.7° | 180.0° |
| C5 | N1 | C4 | H5 | 176.5° | 180.0° |
| N1 | C5 | C6 | H6 | 2.6° | 0.1° |
| C3 | C2 | C12 | C5 | 6.7° | 0.0° |
| C3 | C2 | C12 | C1 | 170.4° | 180.0° |
| C3 | C2 | C12 | S1 | 178.5° | 179.9° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| C3 | C2 | C1 | H2 | 84.7° | 90.0° |
| C3 | C2 | C1 | H3 | 155.2° | 30.1° |
| C3 | C2 | C1 | H1 | 35.3° | 150.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C12 | C2 | 179.0° | 180.0° |
| C6 | C5 | C12 | S1 | 3.3° | 0.0° |
| C5 | C6 | C7 | S1 | 4.1° | 0.1° |
| C5 | C6 | C7 | C8 | 172.6° | 180.0° |
| C12 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C12 | C2 | S1 | 174.8° | 179.9° |
| C5 | C12 | C2 | C1 | 177.1° | 180.0° |
| C5 | C12 | S1 | C7 | 4.9° | 0.0° |
| C12 | C5 | C6 | H6 | 179.5° | 179.9° |
| C6 | C7 | S1 | C12 | 5.2° | 0.1° |
| C6 | C7 | S1 | C8 | 177.1° | 179.9° |
| C6 | C7 | C8 | N2 | 19.8° | 179.9° |
| C6 | C7 | C8 | O1 | 156.7° | 0.0° |
| O3 | C11 | C10 | N3 | 8.8° | 20.0° |
| O3 | C11 | C10 | O2 | 179.1° | 180.0° |
| O3 | C11 | C10 | C9 | 131.9° | 100.0° |
| O3 | C11 | C10 | H10 | 109.0° | 140.0° |
| O3 | C11 | O2 | H14 | 0.0° | 0.0° |
| C2 | C12 | S1 | C7 | 180.0° | 180.0° |
| C12 | C2 | C3 | H4 | 174.4° | 180.0° |
| C12 | C2 | C1 | H2 | 85.0° | 90.0° |
| C12 | C2 | C1 | H3 | 35.1° | 150.0° |
| C12 | C2 | C1 | H1 | 155.0° | 30.0° |
| C1 | C2 | C12 | S1 | 8.2° | 0.0° |
| C1 | C2 | C3 | H4 | 4.1° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C12 | S1 | C7 | C8 | 171.9° | 180.0° |
| N3 | C10 | C11 | C9 | 123.0° | 120.0° |
| N3 | C10 | C11 | H10 | 117.8° | 120.0° |
| N3 | C10 | C11 | O2 | 172.1° | 160.0° |
| N3 | C10 | C9 | N2 | 44.0° | 55.0° |
| N3 | C10 | C9 | H10 | 117.2° | 120.0° |
| N3 | C10 | C9 | H8 | 164.7° | 175.0° |
| N3 | C10 | C9 | H9 | 76.8° | 65.0° |
| C10 | N3 | H12 | H13 | 120.0° | 123.9° |
| S1 | C7 | C8 | N2 | 156.6° | 0.0° |
| S1 | C7 | C8 | O1 | 26.8° | 179.9° |
| S1 | C7 | C6 | H6 | 175.9° | 180.0° |
| C7 | C8 | N2 | O1 | 176.3° | 179.9° |
| C7 | C8 | N2 | C9 | 171.7° | 180.0° |
| C8 | C7 | C6 | H6 | 7.3° | 0.1° |
| C7 | C8 | N2 | H7 | 8.3° | 0.0° |
| C11 | C10 | C9 | N2 | 79.8° | 175.0° |
| C11 | C10 | C9 | H10 | 119.1° | 120.0° |
| C11 | C10 | C9 | H8 | 41.0° | 65.0° |
| C11 | C10 | C9 | H9 | 159.4° | 55.0° |
| C11 | C10 | N3 | H12 | 180.0° | 60.0° |
| C11 | C10 | N3 | H13 | 60.0° | 64.0° |
| C10 | C11 | O2 | H14 | 179.0° | 180.0° |
| O2 | C11 | C10 | C9 | 49.0° | 80.0° |
| O2 | C11 | C10 | H10 | 70.1° | 40.0° |
| C8 | N2 | C9 | H7 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 104.0° | 180.0° |
| C8 | N2 | C9 | H8 | 16.8° | 60.0° |
| C8 | N2 | C9 | H9 | 135.2° | 59.9° |
| O1 | C8 | N2 | C9 | 12.0° | 0.1° |
| O1 | C8 | N2 | H7 | 168.0° | 179.9° |
| N2 | C9 | C10 | H8 | 120.8° | 120.0° |
| N2 | C9 | C10 | H9 | 120.8° | 120.0° |
| N2 | C9 | C10 | H10 | 161.1° | 65.0° |
| N2 | C9 | H8 | H9 | 117.6° | 120.0° |
| C10 | C9 | N2 | H7 | 76.0° | 0.0° |
| C10 | C9 | H8 | H9 | 117.6° | 120.0° |
| C9 | C10 | N3 | H12 | 54.4° | 60.0° |
| C9 | C10 | N3 | H13 | 65.5° | 176.0° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
| H10 | C10 | C9 | H8 | 78.1° | 55.0° |
| H10 | C10 | C9 | H9 | 40.3° | 175.0° |
| H10 | C10 | N3 | H12 | 62.5° | 180.0° |
| H10 | C10 | N3 | H13 | 177.6° | 56.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H7 | N2 | C9 | H8 | 163.2° | 120.0° |
| H7 | N2 | C9 | H9 | 44.8° | 120.0° |
