GIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | OXT | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.48Å | 1.39Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.39Å | |
| C6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | CL | sing | 1.80Å | 1.73Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | O3 | sing | 1.34Å | 1.34Å | |
| O3 | C11 | sing | 1.45Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| N1 | C5 | sing | 1.38Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C5 | N2 | doub | 1.30Å | 1.36Å | |
| C5 | N3 | sing | 1.38Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 122.6° | 119.9° |
| O1 | C1 | C2 | 120.3° | 120.0° |
| OXT | C1 | C2 | 117.1° | 120.1° |
| C1 | OXT | HXT | 122.5° | 120.0° |
| C1 | C2 | C3 | 117.1° | 120.1° |
| C1 | C2 | C8 | 121.7° | 120.2° |
| C3 | C2 | C8 | 121.2° | 119.7° |
| C2 | C3 | C4 | 119.7° | 119.8° |
| C2 | C3 | H3 | 118.8° | 120.1° |
| C2 | C8 | C7 | 119.9° | 120.1° |
| C2 | C8 | C9 | 123.7° | 120.0° |
| C4 | C3 | H3 | 121.5° | 120.1° |
| C3 | C4 | C6 | 119.4° | 120.0° |
| C3 | C4 | N1 | 120.5° | 120.1° |
| C6 | C4 | N1 | 120.1° | 120.0° |
| C4 | C6 | C7 | 120.3° | 120.2° |
| C4 | C6 | H6 | 119.3° | 119.9° |
| C4 | N1 | C5 | 120.9° | 120.0° |
| C4 | N1 | HN1 | 108.2° | 120.0° |
| C7 | C6 | H6 | 120.5° | 119.9° |
| C6 | C7 | C8 | 119.3° | 120.2° |
| C6 | C7 | H7 | 121.4° | 119.9° |
| C8 | C7 | H7 | 119.3° | 119.9° |
| C7 | C8 | C9 | 116.3° | 120.0° |
| C8 | C9 | C10 | 113.8° | 109.5° |
| C8 | C9 | CL | 117.0° | 109.5° |
| C8 | C9 | H9 | 100.5° | 109.5° |
| C10 | C9 | CL | 110.0° | 109.5° |
| C10 | C9 | H9 | 109.2° | 109.4° |
| C9 | C10 | O2 | 119.3° | 120.0° |
| C9 | C10 | O3 | 114.7° | 120.0° |
| CL | C9 | H9 | 105.3° | 109.4° |
| O2 | C10 | O3 | 125.2° | 120.0° |
| C10 | O3 | C11 | 118.1° | 120.0° |
| O3 | C11 | C12 | 108.8° | 109.5° |
| O3 | C11 | H111 | 112.4° | 109.5° |
| O3 | C11 | H112 | 112.4° | 109.4° |
| C12 | C11 | H111 | 112.5° | 109.5° |
| C12 | C11 | H112 | 112.5° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.4° |
| C11 | C12 | H122 | 112.5° | 109.4° |
| C11 | C12 | H123 | 112.4° | 109.4° |
| H111 | C11 | H112 | 98.0° | 109.5° |
| H121 | C12 | H122 | 112.5° | 109.5° |
| H121 | C12 | H123 | 112.5° | 109.5° |
| H122 | C12 | H123 | 98.0° | 109.5° |
| C5 | N1 | HN1 | 108.1° | 120.0° |
| N1 | C5 | N2 | 121.8° | 120.0° |
| N1 | C5 | N3 | 118.1° | 120.0° |
| N2 | C5 | N3 | 115.5° | 120.0° |
| C5 | N2 | HN2 | 100.4° | 120.0° |
| C5 | N3 | HN31 | 118.1° | 120.0° |
| C5 | N3 | HN32 | 109.1° | 120.0° |
| HN31 | N3 | HN32 | 109.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 179.4° | 179.9° |
| O1 | C1 | OXT | HXT | 180.0° | 0.1° |
| O1 | C1 | C2 | C3 | 38.2° | 174.0° |
| O1 | C1 | C2 | C8 | 141.7° | 6.6° |
| OXT | C1 | C2 | C3 | 141.2° | 5.9° |
| OXT | C1 | C2 | C8 | 38.9° | 173.5° |
| C2 | C1 | OXT | HXT | 0.6° | 180.0° |
| C1 | C2 | C3 | C8 | 179.9° | 179.4° |
| C1 | C2 | C3 | C4 | 176.1° | 180.0° |
| C1 | C2 | C3 | H3 | 3.9° | 0.4° |
| C1 | C2 | C8 | C7 | 179.9° | 180.0° |
| C1 | C2 | C8 | C9 | 3.7° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C6 | 5.5° | 0.4° |
| C2 | C3 | C4 | N1 | 174.7° | 179.6° |
| C3 | C2 | C8 | C7 | 0.0° | 0.6° |
| C3 | C2 | C8 | C9 | 176.3° | 179.7° |
| C8 | C2 | C3 | C4 | 4.0° | 0.6° |
| C8 | C2 | C3 | H3 | 176.0° | 179.8° |
| C2 | C8 | C7 | C6 | 2.4° | 0.3° |
| C2 | C8 | C7 | C9 | 176.6° | 179.7° |
| C2 | C8 | C7 | H7 | 177.6° | 179.8° |
| C2 | C8 | C9 | C10 | 89.4° | 82.1° |
| C2 | C8 | C9 | CL | 140.4° | 157.8° |
| C2 | C8 | C9 | H9 | 27.2° | 37.8° |
| C3 | C4 | C6 | N1 | 179.8° | 180.0° |
| C3 | C4 | C6 | C7 | 3.1° | 0.1° |
| C3 | C4 | C6 | H6 | 176.9° | 180.0° |
| C3 | C4 | N1 | C5 | 46.3° | 33.6° |
| C3 | C4 | N1 | HN1 | 171.6° | 146.5° |
| H3 | C3 | C4 | C6 | 174.5° | 180.0° |
| H3 | C3 | C4 | N1 | 5.3° | 0.0° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | C8 | 0.8° | 0.0° |
| C4 | C6 | C7 | H7 | 179.2° | 180.0° |
| C6 | C4 | N1 | C5 | 133.9° | 146.4° |
| C6 | C4 | N1 | HN1 | 8.6° | 33.5° |
| N1 | C4 | C6 | C7 | 177.1° | 179.9° |
| N1 | C4 | C6 | H6 | 2.9° | 0.0° |
| C4 | N1 | C5 | HN1 | 125.3° | 180.0° |
| C4 | N1 | C5 | N2 | 176.1° | 5.4° |
| C4 | N1 | C5 | N3 | 29.2° | 174.5° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 178.9° | 180.0° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | H7 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 94.2° | 97.6° |
| C7 | C8 | C9 | CL | 36.0° | 22.5° |
| C7 | C8 | C9 | H9 | 149.2° | 142.4° |
| H7 | C7 | C8 | C9 | 1.1° | 0.0° |
| C8 | C9 | C10 | CL | 133.6° | 120.0° |
| C8 | C9 | C10 | H9 | 111.4° | 120.0° |
| C8 | C9 | CL | H9 | 110.6° | 120.0° |
| C8 | C9 | C10 | O2 | 12.9° | 30.0° |
| C8 | C9 | C10 | O3 | 157.1° | 150.0° |
| C10 | C9 | CL | H9 | 117.5° | 120.0° |
| C9 | C10 | O2 | O3 | 168.9° | 179.9° |
| C9 | C10 | O3 | C11 | 178.9° | 179.9° |
| CL | C9 | C10 | O2 | 120.7° | 90.0° |
| CL | C9 | C10 | O3 | 69.3° | 89.9° |
| H9 | C9 | C10 | O2 | 124.3° | 150.0° |
| H9 | C9 | C10 | O3 | 45.8° | 30.1° |
| O2 | C10 | O3 | C11 | 9.5° | 0.0° |
| C10 | O3 | C11 | C12 | 151.5° | 180.0° |
| C10 | O3 | C11 | H111 | 26.2° | 60.0° |
| C10 | O3 | C11 | H112 | 83.2° | 60.0° |
| O3 | C11 | C12 | H111 | 125.3° | 120.0° |
| O3 | C11 | C12 | H112 | 125.2° | 120.0° |
| O3 | C11 | H111 | H112 | 118.3° | 120.0° |
| O3 | C11 | C12 | H121 | 180.0° | 180.0° |
| O3 | C11 | C12 | H122 | 54.7° | 60.0° |
| O3 | C11 | C12 | H123 | 54.8° | 60.0° |
| C12 | C11 | H111 | H112 | 118.4° | 120.0° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.2° | 120.0° |
| C11 | C12 | H122 | H123 | 118.3° | 119.9° |
| H111 | C11 | C12 | H121 | 54.7° | 60.0° |
| H111 | C11 | C12 | H122 | 180.0° | 60.0° |
| H111 | C11 | C12 | H123 | 70.5° | 180.0° |
| H112 | C11 | C12 | H121 | 54.8° | 60.0° |
| H112 | C11 | C12 | H122 | 70.5° | 180.0° |
| H112 | C11 | C12 | H123 | 180.0° | 60.0° |
| H121 | C12 | H122 | H123 | 118.4° | 120.1° |
| N1 | C5 | N2 | N3 | 155.3° | 179.9° |
| N1 | C5 | N2 | HN2 | 33.8° | 180.0° |
| N1 | C5 | N3 | HN31 | 180.0° | 180.0° |
| N1 | C5 | N3 | HN32 | 54.8° | 0.1° |
| HN1 | N1 | C5 | N2 | 58.6° | 174.6° |
| HN1 | N1 | C5 | N3 | 96.2° | 5.5° |
| N2 | C5 | N3 | HN31 | 23.6° | 0.1° |
| N2 | C5 | N3 | HN32 | 148.9° | 180.0° |
| N3 | C5 | N2 | HN2 | 170.9° | 0.1° |
| C5 | N3 | HN31 | HN32 | 125.3° | 179.9° |
