A1I84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| N | C2 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.48Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | N1 | sing | 1.39Å | 1.36Å | |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 112.5° | 109.5° |
| O | C | H3 | 108.7° | 109.5° |
| O | C | H4 | 108.7° | 109.5° |
| C | O | H5 | 109.5° | 114.0° |
| C | C1 | N | 111.6° | 109.5° |
| C1 | C | H3 | 108.7° | 109.5° |
| C1 | C | H4 | 108.7° | 109.5° |
| C | C1 | H6 | 108.9° | 109.5° |
| C | C1 | H7 | 108.9° | 109.5° |
| C1 | N | C2 | 122.6° | 120.0° |
| C1 | N | H1 | 118.7° | 120.0° |
| N | C1 | H6 | 108.9° | 109.4° |
| N | C1 | H7 | 108.9° | 109.4° |
| O1 | C2 | N | 122.8° | 120.0° |
| O1 | C2 | C3 | 120.4° | 120.0° |
| N | C2 | C3 | 116.8° | 120.0° |
| C2 | N | H1 | 118.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.8° |
| C2 | C3 | C10 | 122.9° | 120.9° |
| C6 | C7 | C8 | 59.9° | 60.0° |
| C7 | C6 | C8 | 60.3° | 60.0° |
| C7 | C6 | N1 | 118.3° | 117.5° |
| C7 | C6 | H8 | 115.9° | 117.5° |
| C6 | C7 | H9 | 120.0° | 117.5° |
| C6 | C7 | H10 | 120.0° | 117.5° |
| C7 | C8 | C6 | 59.8° | 60.0° |
| C8 | C7 | H9 | 120.0° | 117.5° |
| C8 | C7 | H10 | 120.0° | 117.5° |
| C7 | C8 | H11 | 120.0° | 117.5° |
| C7 | C8 | H12 | 120.0° | 117.5° |
| C4 | C3 | C10 | 117.9° | 118.3° |
| C3 | C4 | C5 | 118.6° | 118.9° |
| C3 | C4 | H2 | 120.7° | 120.5° |
| C3 | C10 | CL | 121.1° | 120.5° |
| C3 | C10 | C9 | 119.7° | 119.1° |
| C4 | C5 | N1 | 118.8° | 119.6° |
| C4 | C5 | N2 | 123.2° | 120.8° |
| C5 | C4 | H2 | 120.7° | 120.6° |
| CL | C10 | C9 | 119.1° | 120.4° |
| C10 | C9 | N2 | 122.7° | 120.9° |
| C10 | C9 | H13 | 118.6° | 119.5° |
| C8 | C6 | N1 | 118.4° | 117.5° |
| C8 | C6 | H8 | 115.9° | 117.5° |
| C6 | C8 | H11 | 120.0° | 117.5° |
| C6 | C8 | H12 | 120.0° | 117.5° |
| C6 | N1 | C5 | 118.3° | 120.0° |
| N1 | C6 | H8 | 116.3° | 115.6° |
| C6 | N1 | H14 | 107.3° | 120.0° |
| N1 | C5 | N2 | 117.9° | 119.7° |
| C5 | N1 | H14 | 107.2° | 120.0° |
| C5 | N2 | C9 | 117.8° | 122.0° |
| N2 | C9 | H13 | 118.7° | 119.5° |
| H3 | C | H4 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 115.6° |
| H11 | C8 | H12 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H3 | 120.5° | 120.0° |
| O | C | C1 | H4 | 120.5° | 120.0° |
| O | C | C1 | N | 63.1° | 65.0° |
| O | C | H3 | H4 | 118.6° | 120.0° |
| O | C | C1 | H6 | 57.2° | 54.9° |
| O | C | C1 | H7 | 176.6° | 175.0° |
| C | C1 | N | H6 | 120.3° | 120.0° |
| C | C1 | N | H7 | 120.3° | 120.0° |
| C | C1 | N | C2 | 68.8° | 180.0° |
| C | C1 | N | H1 | 111.2° | 0.3° |
| C1 | C | H3 | H4 | 118.6° | 120.0° |
| C1 | C | O | H5 | 180.0° | 180.0° |
| C | C1 | H6 | H7 | 119.0° | 120.1° |
| C1 | N | C2 | O1 | 2.2° | 0.3° |
| C1 | N | C2 | H1 | 180.0° | 179.6° |
| C1 | N | C2 | C3 | 178.6° | 179.7° |
| N | C1 | C | H3 | 176.4° | 55.0° |
| N | C1 | C | H4 | 57.3° | 175.0° |
| N | C1 | H6 | H7 | 119.0° | 119.9° |
| O1 | C2 | N | C3 | 179.2° | 179.9° |
| O1 | C2 | C3 | C4 | 132.4° | 180.0° |
| O1 | C2 | C3 | C10 | 44.0° | 0.1° |
| O1 | C2 | N | H1 | 177.8° | 180.0° |
| N | C2 | C3 | C4 | 46.8° | 0.1° |
| N | C2 | C3 | C10 | 136.8° | 180.0° |
| C2 | N | C1 | H6 | 170.9° | 60.0° |
| C2 | N | C1 | H7 | 51.5° | 59.9° |
| C2 | C3 | C4 | C10 | 176.5° | 180.0° |
| C2 | C3 | C4 | C5 | 175.3° | 180.0° |
| C2 | C3 | C10 | CL | 9.1° | 0.0° |
| C2 | C3 | C10 | C9 | 174.0° | 179.9° |
| C3 | C2 | N | H1 | 1.4° | 0.1° |
| C2 | C3 | C4 | H2 | 4.7° | 0.1° |
| C6 | C7 | C8 | H9 | 109.5° | 107.4° |
| C6 | C7 | C8 | H10 | 109.5° | 107.5° |
| C7 | C6 | C8 | N1 | 108.2° | 107.5° |
| C7 | C6 | C8 | H8 | 106.4° | 107.5° |
| C7 | C6 | N1 | H8 | 145.2° | 145.7° |
| C7 | C6 | N1 | C5 | 109.0° | 131.1° |
| C6 | C7 | H9 | H10 | 144.8° | 145.7° |
| C6 | C7 | C8 | H11 | 109.4° | 107.5° |
| C6 | C7 | C8 | H12 | 109.4° | 107.5° |
| C7 | C6 | N1 | H14 | 12.3° | 49.0° |
| C8 | C7 | H9 | H10 | 144.7° | 145.7° |
| C7 | C8 | H11 | H12 | 144.8° | 145.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C10 | CL | 174.5° | 179.9° |
| C4 | C3 | C10 | C9 | 2.4° | 0.0° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C3 | C4 | C5 | N2 | 0.5° | 0.0° |
| C10 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C10 | CL | C9 | 176.9° | 179.9° |
| C3 | C10 | C9 | N2 | 1.9° | 0.0° |
| C10 | C3 | C4 | H2 | 178.8° | 179.9° |
| C3 | C10 | C9 | H13 | 178.1° | 180.0° |
| C4 | C5 | N1 | C6 | 31.7° | 4.8° |
| C4 | C5 | N1 | N2 | 179.6° | 179.9° |
| C4 | C5 | N2 | C9 | 1.0° | 0.1° |
| C4 | C5 | N1 | H14 | 89.6° | 175.2° |
| CL | C10 | C9 | N2 | 175.0° | 180.0° |
| CL | C10 | C9 | H13 | 5.0° | 0.1° |
| C10 | C9 | N2 | C5 | 0.2° | 0.1° |
| C10 | C9 | N2 | H13 | 180.0° | 179.9° |
| C8 | C6 | N1 | H8 | 145.3° | 145.7° |
| C8 | C6 | N1 | C5 | 178.6° | 160.3° |
| C6 | C8 | H11 | H12 | 144.8° | 145.7° |
| C8 | C6 | N1 | H14 | 57.3° | 19.7° |
| C6 | N1 | C5 | H14 | 121.3° | 180.0° |
| C6 | N1 | C5 | N2 | 148.7° | 175.1° |
| N1 | C6 | C7 | H9 | 1.1° | 0.0° |
| N1 | C6 | C7 | H10 | 142.2° | 145.0° |
| N1 | C6 | C8 | H11 | 1.2° | 145.0° |
| N1 | C6 | C8 | H12 | 142.4° | 0.1° |
| N1 | C5 | N2 | C9 | 179.4° | 180.0° |
| N1 | C5 | C4 | H2 | 0.1° | 0.0° |
| C5 | N1 | C6 | H8 | 36.2° | 14.7° |
| N2 | C5 | C4 | H2 | 179.5° | 179.9° |
| C5 | N2 | C9 | H13 | 179.8° | 180.0° |
| N2 | C5 | N1 | H14 | 90.0° | 4.9° |
| H1 | N | C1 | H6 | 9.1° | 120.3° |
| H1 | N | C1 | H7 | 128.5° | 119.7° |
| H3 | C | O | H5 | 59.5° | 60.0° |
| H3 | C | C1 | H6 | 63.3° | 175.0° |
| H3 | C | C1 | H7 | 56.1° | 65.0° |
| H4 | C | O | H5 | 59.6° | 60.0° |
| H4 | C | C1 | H6 | 177.7° | 65.1° |
| H4 | C | C1 | H7 | 63.0° | 55.0° |
| H8 | C6 | C7 | H9 | 144.2° | 145.1° |
| H8 | C6 | C7 | H10 | 3.0° | 0.0° |
| H8 | C6 | C8 | H11 | 144.2° | 0.0° |
| H8 | C6 | C8 | H12 | 3.0° | 144.9° |
| H8 | C6 | N1 | H14 | 157.4° | 165.3° |
| H9 | C7 | C8 | H11 | 0.1° | 145.1° |
| H9 | C7 | C8 | H12 | 141.1° | 0.1° |
| H10 | C7 | C8 | H11 | 141.1° | 0.0° |
| H10 | C7 | C8 | H12 | 0.0° | 145.0° |
