A1I79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | C6 | sing | 1.53Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.48Å | |
| CL | C10 | sing | 1.74Å | 1.73Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.36Å | |
| C5 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.3° | 120.0° |
| N | C | C1 | 117.8° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| O | C | C1 | 118.8° | 120.0° |
| C | C1 | N1 | 110.9° | 109.5° |
| C | C1 | H1 | 109.1° | 109.5° |
| C | C1 | H2 | 109.1° | 109.5° |
| C1 | N1 | C2 | 121.4° | 120.0° |
| N1 | C1 | H1 | 109.1° | 109.4° |
| N1 | C1 | H2 | 109.1° | 109.5° |
| C1 | N1 | H12 | 119.3° | 120.0° |
| O1 | C2 | N1 | 122.6° | 120.0° |
| O1 | C2 | C3 | 120.8° | 120.0° |
| N1 | C2 | C3 | 116.6° | 120.0° |
| C2 | N1 | H12 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.9° |
| C2 | C3 | C10 | 122.3° | 120.9° |
| C4 | C3 | C10 | 117.4° | 118.2° |
| C3 | C4 | C5 | 118.8° | 119.0° |
| C3 | C4 | H5 | 120.6° | 120.5° |
| C3 | C10 | CL | 120.4° | 120.4° |
| C3 | C10 | C9 | 120.2° | 119.1° |
| C4 | C5 | N2 | 119.1° | 119.7° |
| C4 | C5 | N3 | 123.2° | 120.7° |
| C5 | C4 | H5 | 120.6° | 120.5° |
| C7 | C8 | C6 | 59.9° | 60.0° |
| C8 | C7 | C6 | 59.8° | 60.0° |
| C8 | C7 | H7 | 120.0° | 117.5° |
| C8 | C7 | H8 | 120.0° | 117.6° |
| C7 | C8 | H9 | 120.1° | 117.5° |
| C7 | C8 | H10 | 120.0° | 117.5° |
| C8 | C6 | C7 | 60.3° | 60.0° |
| C8 | C6 | N2 | 118.5° | 117.5° |
| C8 | C6 | H6 | 115.9° | 117.6° |
| C6 | C8 | H9 | 120.0° | 117.5° |
| C6 | C8 | H10 | 120.0° | 117.5° |
| C7 | C6 | N2 | 118.0° | 117.5° |
| C7 | C6 | H6 | 115.9° | 117.5° |
| C6 | C7 | H7 | 120.0° | 117.4° |
| C6 | C7 | H8 | 120.0° | 117.6° |
| CL | C10 | C9 | 119.4° | 120.5° |
| C10 | C9 | N3 | 122.7° | 121.0° |
| C10 | C9 | H11 | 118.7° | 119.5° |
| N2 | C5 | N3 | 117.6° | 119.6° |
| C5 | N2 | C6 | 123.1° | 120.0° |
| C5 | N2 | H13 | 105.9° | 120.0° |
| C5 | N3 | C9 | 117.7° | 122.0° |
| N2 | C6 | H6 | 116.5° | 115.5° |
| C6 | N2 | H13 | 106.0° | 120.0° |
| N3 | C9 | H11 | 118.7° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | N | H4 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 115.5° |
| H9 | C8 | H10 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.6° | 179.9° |
| N | C | C1 | N1 | 115.7° | 180.0° |
| N | C | C1 | H1 | 124.1° | 60.0° |
| N | C | C1 | H2 | 4.5° | 60.0° |
| C | N | H3 | H4 | 180.0° | 179.9° |
| O | C | C1 | N1 | 61.1° | 0.1° |
| O | C | C1 | H1 | 59.2° | 120.0° |
| O | C | C1 | H2 | 178.7° | 120.0° |
| O | C | N | H3 | 0.0° | 179.9° |
| O | C | N | H4 | 180.0° | 0.0° |
| C | C1 | N1 | H1 | 120.2° | 120.0° |
| C | C1 | N1 | H2 | 120.2° | 120.0° |
| C | C1 | N1 | C2 | 61.8° | 180.0° |
| C | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C | N | H3 | 176.6° | 0.0° |
| C1 | C | N | H4 | 3.4° | 179.9° |
| C | C1 | N1 | H12 | 118.2° | 0.1° |
| C1 | N1 | C2 | O1 | 12.9° | 0.0° |
| C1 | N1 | C2 | H12 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 167.3° | 179.9° |
| N1 | C1 | H1 | H2 | 119.3° | 120.0° |
| O1 | C2 | N1 | C3 | 179.7° | 179.9° |
| O1 | C2 | C3 | C4 | 136.6° | 179.9° |
| O1 | C2 | C3 | C10 | 43.2° | 0.2° |
| O1 | C2 | N1 | H12 | 167.1° | 180.0° |
| N1 | C2 | C3 | C4 | 43.7° | 0.0° |
| N1 | C2 | C3 | C10 | 136.6° | 179.7° |
| C2 | N1 | C1 | H1 | 177.9° | 60.0° |
| C2 | N1 | C1 | H2 | 58.4° | 60.0° |
| C2 | C3 | C4 | C10 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C10 | CL | 1.7° | 0.0° |
| C2 | C3 | C10 | C9 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 0.5° | 0.0° |
| C3 | C2 | N1 | H12 | 12.7° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C10 | CL | 178.1° | 179.7° |
| C4 | C3 | C10 | C9 | 0.7° | 0.2° |
| C3 | C4 | C5 | N2 | 175.8° | 180.0° |
| C3 | C4 | C5 | N3 | 1.1° | 0.0° |
| C10 | C3 | C4 | C5 | 0.2° | 0.2° |
| C3 | C10 | CL | C9 | 178.7° | 180.0° |
| C3 | C10 | C9 | N3 | 0.8° | 0.1° |
| C10 | C3 | C4 | H5 | 179.8° | 179.7° |
| C3 | C10 | C9 | H11 | 179.2° | 179.9° |
| C4 | C5 | N2 | N3 | 177.1° | 180.0° |
| C4 | C5 | N2 | C6 | 69.8° | 3.7° |
| C4 | C5 | N3 | C9 | 1.0° | 0.3° |
| C4 | C5 | N2 | H13 | 168.3° | 176.3° |
| C7 | C8 | C6 | H9 | 109.5° | 107.4° |
| C7 | C8 | C6 | H10 | 109.4° | 107.6° |
| C8 | C7 | C6 | H7 | 109.4° | 107.5° |
| C8 | C7 | C6 | H8 | 109.4° | 107.5° |
| C8 | C7 | C6 | N2 | 108.5° | 107.5° |
| C7 | C8 | C6 | H6 | 106.4° | 107.5° |
| C8 | C7 | H7 | H8 | 144.9° | 145.7° |
| C7 | C8 | H9 | H10 | 144.8° | 145.7° |
| C8 | C6 | N2 | C5 | 65.8° | 129.9° |
| C8 | C6 | N2 | H6 | 145.6° | 145.8° |
| C6 | C8 | H9 | H10 | 144.8° | 145.7° |
| C8 | C6 | N2 | H13 | 172.4° | 50.1° |
| C7 | C6 | N2 | C5 | 135.3° | 161.5° |
| C7 | C6 | N2 | H6 | 144.9° | 145.6° |
| C6 | C7 | H7 | H8 | 144.8° | 145.7° |
| C7 | C6 | N2 | H13 | 102.8° | 18.5° |
| CL | C10 | C9 | N3 | 178.0° | 180.0° |
| CL | C10 | C9 | H11 | 2.1° | 0.1° |
| C10 | C9 | N3 | C5 | 0.1° | 0.3° |
| C10 | C9 | N3 | H11 | 180.0° | 179.9° |
| C5 | N2 | C6 | H13 | 121.8° | 180.0° |
| N2 | C5 | N3 | C9 | 175.9° | 179.7° |
| N2 | C5 | C4 | H5 | 4.2° | 0.0° |
| C5 | N2 | C6 | H6 | 79.8° | 15.9° |
| N3 | C5 | N2 | C6 | 113.1° | 176.3° |
| N3 | C5 | C4 | H5 | 178.9° | 180.0° |
| C5 | N3 | C9 | H11 | 180.0° | 179.8° |
| N3 | C5 | N2 | H13 | 8.8° | 3.6° |
| N2 | C6 | C7 | H7 | 0.9° | 145.0° |
| N2 | C6 | C7 | H8 | 142.0° | 0.0° |
| N2 | C6 | C8 | H9 | 142.7° | 0.0° |
| N2 | C6 | C8 | H10 | 1.6° | 145.0° |
| H1 | C1 | N1 | H12 | 2.1° | 120.0° |
| H2 | C1 | N1 | H12 | 121.6° | 120.0° |
| H6 | C6 | C7 | H7 | 144.2° | 0.0° |
| H6 | C6 | C7 | H8 | 3.1° | 144.9° |
| H6 | C6 | C8 | H9 | 3.1° | 145.0° |
| H6 | C6 | C8 | H10 | 144.2° | 0.0° |
| H6 | C6 | N2 | H13 | 42.1° | 164.2° |
| H7 | C7 | C8 | H9 | 141.1° | 145.1° |
| H7 | C7 | C8 | H10 | 0.0° | 0.0° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H8 | C7 | C8 | H10 | 141.2° | 145.0° |
