GWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.40Å | 1.43Å | |
| O2 | C9 | doub | 1.21Å | 1.23Å | |
| C3 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| C10 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.42Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C11 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.6° | 120.0° |
| C1 | C2 | N1 | 115.8° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.4° |
| O1 | C2 | N1 | 122.6° | 120.0° |
| C2 | N1 | C3 | 128.4° | 120.1° |
| C2 | N1 | H1 | 115.8° | 120.0° |
| N1 | C3 | C8 | 124.6° | 120.0° |
| N1 | C3 | C4 | 115.9° | 120.1° |
| C3 | N1 | H1 | 115.8° | 120.0° |
| O2 | C9 | C10 | 120.1° | 120.0° |
| O2 | C9 | N2 | 125.1° | 120.0° |
| C8 | C3 | C4 | 119.4° | 119.9° |
| C3 | C8 | C7 | 120.5° | 119.9° |
| C3 | C8 | H5 | 119.7° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H2 | 120.0° | 120.0° |
| C8 | C7 | N2 | 124.3° | 120.1° |
| C8 | C7 | C6 | 119.0° | 119.9° |
| C7 | C8 | H5 | 119.7° | 120.0° |
| C10 | C9 | N2 | 114.7° | 120.0° |
| C9 | C10 | O3 | 112.2° | 109.5° |
| C9 | C10 | H6 | 108.8° | 109.5° |
| C9 | C10 | H7 | 108.8° | 109.4° |
| C9 | N2 | C7 | 128.6° | 120.0° |
| C9 | N2 | H11 | 115.7° | 120.0° |
| C10 | O3 | C11 | 117.2° | 114.0° |
| O3 | C10 | H6 | 108.8° | 109.5° |
| O3 | C10 | H7 | 108.8° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.2° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.6° | 119.9° |
| N2 | C7 | C6 | 116.7° | 120.0° |
| C7 | N2 | H11 | 115.7° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| O3 | C11 | H12 | 109.5° | 109.5° |
| O3 | C11 | H13 | 109.5° | 109.5° |
| O3 | C11 | H14 | 109.5° | 109.4° |
| C6 | C5 | H3 | 119.7° | 119.9° |
| C5 | C6 | H4 | 119.8° | 120.0° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H14 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 179.0° | 179.9° |
| C1 | C2 | N1 | C3 | 173.7° | 174.9° |
| C1 | C2 | N1 | H1 | 6.2° | 4.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 5.4° | 5.0° |
| O1 | C2 | N1 | H1 | 174.7° | 175.2° |
| O1 | C2 | C1 | H8 | 0.0° | 179.9° |
| O1 | C2 | C1 | H9 | 120.0° | 59.9° |
| O1 | C2 | C1 | H10 | 120.0° | 60.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.8° |
| C2 | N1 | C3 | C8 | 41.2° | 33.5° |
| C2 | N1 | C3 | C4 | 141.8° | 146.9° |
| N1 | C2 | C1 | H8 | 179.1° | 0.0° |
| N1 | C2 | C1 | H9 | 60.9° | 120.0° |
| N1 | C2 | C1 | H10 | 59.1° | 120.1° |
| N1 | C3 | C8 | C4 | 176.9° | 179.6° |
| N1 | C3 | C8 | C7 | 177.1° | 180.0° |
| N1 | C3 | C4 | C5 | 178.4° | 179.9° |
| N1 | C3 | C4 | H2 | 1.6° | 0.2° |
| N1 | C3 | C8 | H5 | 2.9° | 0.2° |
| O2 | C9 | C10 | N2 | 178.2° | 180.0° |
| O2 | C9 | C10 | O3 | 174.1° | 0.0° |
| O2 | C9 | N2 | C7 | 8.3° | 4.6° |
| O2 | C9 | C10 | H6 | 53.7° | 120.0° |
| O2 | C9 | C10 | H7 | 65.4° | 120.0° |
| O2 | C9 | N2 | H11 | 171.7° | 175.4° |
| C3 | C8 | C7 | H5 | 180.0° | 179.9° |
| C8 | C3 | C4 | C5 | 1.2° | 0.5° |
| C3 | C8 | C7 | N2 | 179.8° | 179.8° |
| C3 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C3 | N1 | H1 | 138.8° | 146.3° |
| C8 | C3 | C4 | H2 | 178.8° | 179.8° |
| C4 | C3 | C8 | C7 | 0.2° | 0.4° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C4 | C3 | N1 | H1 | 38.2° | 33.3° |
| C3 | C4 | C5 | H3 | 178.6° | 179.8° |
| C4 | C3 | C8 | H5 | 179.8° | 179.8° |
| C8 | C7 | N2 | C9 | 21.5° | 144.5° |
| C8 | C7 | N2 | C6 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | H4 | 179.4° | 179.9° |
| C8 | C7 | N2 | H11 | 158.5° | 35.5° |
| C9 | C10 | O3 | H6 | 120.4° | 120.0° |
| C9 | C10 | O3 | H7 | 120.4° | 120.0° |
| C10 | C9 | N2 | C7 | 173.7° | 175.4° |
| C9 | C10 | O3 | C11 | 162.2° | 180.0° |
| C9 | C10 | H6 | H7 | 118.7° | 120.0° |
| C10 | C9 | N2 | H11 | 6.3° | 4.6° |
| N2 | C9 | C10 | O3 | 7.7° | 180.0° |
| C9 | N2 | C7 | H11 | 180.0° | 180.0° |
| C9 | N2 | C7 | C6 | 159.4° | 35.5° |
| N2 | C9 | C10 | H6 | 128.1° | 60.0° |
| N2 | C9 | C10 | H7 | 112.7° | 60.0° |
| O3 | C10 | H6 | H7 | 118.8° | 120.0° |
| C10 | O3 | C11 | H12 | 180.0° | 60.0° |
| C10 | O3 | C11 | H13 | 60.0° | 180.0° |
| C10 | O3 | C11 | H14 | 60.0° | 60.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| N2 | C7 | C6 | C5 | 179.8° | 180.0° |
| N2 | C7 | C6 | H4 | 0.3° | 0.0° |
| N2 | C7 | C8 | H5 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.5° | 179.9° |
| C6 | C7 | C8 | H5 | 179.2° | 180.0° |
| C6 | C7 | N2 | H11 | 20.6° | 144.5° |
| C11 | O3 | C10 | H6 | 41.8° | 60.0° |
| C11 | O3 | C10 | H7 | 77.4° | 60.0° |
| O3 | C11 | H12 | H13 | 120.0° | 120.0° |
| O3 | C11 | H12 | H14 | 120.0° | 120.0° |
| O3 | C11 | H13 | H14 | 120.0° | 120.0° |
| C6 | C5 | C4 | H2 | 178.6° | 180.0° |
| H2 | C4 | C5 | H3 | 1.3° | 0.1° |
| H3 | C5 | C6 | H4 | 0.5° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H12 | C11 | H13 | H14 | 119.9° | 120.0° |
