GIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| N1 | HN11 | sing | 1.00Å | 1.00Å | |
| N1 | HN12 | sing | 1.00Å | 1.00Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.10Å | 1.10Å | |
| C3 | CL1 | sing | 1.80Å | 1.79Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | N7 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | C8 | doub | 1.35Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C8 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| N11 | H111 | sing | 1.03Å | 1.00Å | |
| N11 | H112 | sing | 1.03Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.5° | 118.1° |
| C2 | N1 | HN12 | 109.5° | 118.1° |
| N1 | C2 | C3 | 110.4° | 113.1° |
| N1 | C2 | H21 | 109.2° | 109.0° |
| N1 | C2 | H22 | 108.9° | 108.5° |
| HN11 | N1 | HN12 | 109.5° | 122.3° |
| C3 | C2 | H21 | 109.2° | 109.8° |
| C3 | C2 | H22 | 109.0° | 109.9° |
| C2 | C3 | CL1 | 110.7° | 109.1° |
| C2 | C3 | C4 | 110.4° | 115.1° |
| C2 | C3 | H3 | 108.3° | 108.7° |
| H21 | C2 | H22 | 110.2° | 106.4° |
| CL1 | C3 | C4 | 110.3° | 109.2° |
| CL1 | C3 | H3 | 108.4° | 104.4° |
| C4 | C3 | H3 | 108.7° | 109.8° |
| C3 | C4 | O5 | 109.6° | 110.0° |
| C3 | C4 | C6 | 109.2° | 113.4° |
| C3 | C4 | H4 | 109.4° | 110.4° |
| O5 | C4 | C6 | 109.0° | 105.9° |
| O5 | C4 | H4 | 109.6° | 106.7° |
| C4 | O5 | HO5 | 109.5° | 106.3° |
| C6 | C4 | H4 | 110.0° | 110.1° |
| C4 | C6 | N7 | 124.2° | 121.2° |
| C4 | C6 | C8 | 125.1° | 131.0° |
| N7 | C6 | C8 | 110.6° | 107.8° |
| C6 | N7 | C10 | 104.9° | 105.9° |
| C6 | N7 | HN7 | 127.5° | 128.0° |
| C6 | C8 | N9 | 107.0° | 109.8° |
| C6 | C8 | H8 | 126.5° | 129.1° |
| C10 | N7 | HN7 | 127.5° | 126.1° |
| N7 | C10 | N9 | 110.6° | 111.8° |
| N7 | C10 | N11 | 124.2° | 118.4° |
| N9 | C8 | H8 | 126.5° | 121.1° |
| C8 | N9 | C10 | 107.0° | 104.8° |
| N9 | C10 | N11 | 125.1° | 129.9° |
| C10 | N11 | H111 | 109.2° | 122.1° |
| C10 | N11 | H112 | 125.4° | 122.1° |
| H111 | N11 | H112 | 125.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.0° | 166.0° |
| N1 | C2 | C3 | H21 | 120.0° | 121.9° |
| N1 | C2 | C3 | H22 | 119.6° | 121.4° |
| N1 | C2 | H21 | H22 | 119.6° | 116.8° |
| N1 | C2 | C3 | CL1 | 59.5° | 65.1° |
| N1 | C2 | C3 | C4 | 178.0° | 58.1° |
| N1 | C2 | C3 | H3 | 59.1° | 178.3° |
| HN11 | N1 | C2 | C3 | 113.6° | 92.3° |
| HN11 | N1 | C2 | H21 | 126.4° | 30.1° |
| HN11 | N1 | C2 | H22 | 6.0° | 145.5° |
| HN12 | N1 | C2 | C3 | 126.4° | 101.1° |
| HN12 | N1 | C2 | H21 | 6.4° | 136.5° |
| HN12 | N1 | C2 | H22 | 114.0° | 21.1° |
| C3 | C2 | H21 | H22 | 119.6° | 118.9° |
| C2 | C3 | CL1 | C4 | 122.5° | 126.7° |
| C2 | C3 | CL1 | H3 | 118.6° | 116.0° |
| C2 | C3 | C4 | H3 | 118.6° | 123.0° |
| C2 | C3 | C4 | O5 | 65.3° | 178.5° |
| C2 | C3 | C4 | C6 | 175.3° | 63.0° |
| C2 | C3 | C4 | H4 | 54.9° | 61.1° |
| H21 | C2 | C3 | CL1 | 179.5° | 56.9° |
| H21 | C2 | C3 | C4 | 58.0° | 180.0° |
| H21 | C2 | C3 | H3 | 60.8° | 56.4° |
| H22 | C2 | C3 | CL1 | 60.1° | 173.5° |
| H22 | C2 | C3 | C4 | 62.4° | 63.3° |
| H22 | C2 | C3 | H3 | 178.7° | 60.3° |
| CL1 | C3 | C4 | H3 | 118.7° | 113.8° |
| CL1 | C3 | C4 | O5 | 57.4° | 55.4° |
| CL1 | C3 | C4 | C6 | 62.1° | 173.8° |
| CL1 | C3 | C4 | H4 | 177.5° | 62.1° |
| C3 | C4 | O5 | C6 | 119.5° | 123.0° |
| C3 | C4 | O5 | H4 | 120.1° | 119.8° |
| C3 | C4 | C6 | H4 | 120.0° | 124.3° |
| C3 | C4 | O5 | HO5 | 179.2° | 127.8° |
| C3 | C4 | C6 | N7 | 50.2° | 124.2° |
| C3 | C4 | C6 | C8 | 125.2° | 55.8° |
| H3 | C3 | C4 | O5 | 176.0° | 58.4° |
| H3 | C3 | C4 | C6 | 56.6° | 60.0° |
| H3 | C3 | C4 | H4 | 63.8° | 175.9° |
| O5 | C4 | C6 | H4 | 120.2° | 114.9° |
| O5 | C4 | C6 | N7 | 170.0° | 115.0° |
| O5 | C4 | C6 | C8 | 5.4° | 65.0° |
| C6 | C4 | O5 | HO5 | 61.3° | 4.9° |
| C4 | C6 | N7 | C8 | 176.0° | 180.0° |
| C4 | C6 | N7 | C10 | 175.3° | 180.0° |
| C4 | C6 | N7 | HN7 | 4.7° | 0.0° |
| C4 | C6 | C8 | N9 | 175.4° | 180.0° |
| C4 | C6 | C8 | H8 | 4.6° | 0.0° |
| H4 | C4 | O5 | HO5 | 59.1° | 112.4° |
| H4 | C4 | C6 | N7 | 69.8° | 0.0° |
| H4 | C4 | C6 | C8 | 114.8° | 180.0° |
| C6 | N7 | C10 | HN7 | 180.0° | 180.0° |
| N7 | C6 | C8 | N9 | 0.5° | 0.0° |
| N7 | C6 | C8 | H8 | 179.5° | 180.0° |
| C6 | N7 | C10 | N9 | 0.5° | 0.0° |
| C6 | N7 | C10 | N11 | 176.1° | 180.0° |
| C8 | C6 | N7 | C10 | 0.7° | 0.0° |
| C8 | C6 | N7 | HN7 | 179.3° | 180.0° |
| C6 | C8 | N9 | H8 | 180.0° | 179.9° |
| C6 | C8 | N9 | C10 | 0.2° | 0.0° |
| N7 | C10 | N9 | C8 | 0.2° | 0.0° |
| N7 | C10 | N9 | N11 | 176.5° | 180.0° |
| N7 | C10 | N11 | H111 | 1.9° | 106.6° |
| N7 | C10 | N11 | H112 | 178.1° | 67.2° |
| HN7 | N7 | C10 | N9 | 179.4° | 180.0° |
| HN7 | N7 | C10 | N11 | 4.0° | 0.0° |
| C8 | N9 | C10 | N11 | 176.3° | 180.0° |
| H8 | C8 | N9 | C10 | 179.8° | 180.0° |
| N9 | C10 | N11 | H111 | 178.0° | 73.4° |
| N9 | C10 | N11 | H112 | 2.0° | 112.8° |
| C10 | N11 | H111 | H112 | 180.0° | 174.2° |
