GW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C10 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.24Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 110.1° | 109.5° |
| C8 | C9 | C10 | 110.1° | 109.4° |
| C9 | C8 | H6 | 109.3° | 109.5° |
| C9 | C8 | H7 | 109.3° | 109.5° |
| C8 | C9 | H13 | 109.3° | 109.5° |
| C8 | C9 | H14 | 109.3° | 109.5° |
| C8 | C7 | C6 | 111.6° | 109.3° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C8 | C7 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 109.3° | 109.3° |
| C7 | C8 | H7 | 109.3° | 109.5° |
| C9 | C10 | N3 | 109.8° | 109.0° |
| C9 | C10 | H8 | 109.4° | 109.5° |
| C9 | C10 | H9 | 109.4° | 109.5° |
| C10 | C9 | H13 | 109.3° | 109.6° |
| C10 | C9 | H14 | 109.3° | 109.4° |
| C7 | C6 | N3 | 111.0° | 108.8° |
| C7 | C6 | H2 | 109.1° | 109.6° |
| C7 | C6 | H3 | 109.1° | 109.7° |
| C6 | C7 | H4 | 108.9° | 109.5° |
| C6 | C7 | H5 | 108.9° | 109.5° |
| C1 | N1 | C2 | 128.9° | 125.2° |
| C1 | N1 | N2 | 120.1° | 125.2° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.4° | 109.5° |
| C10 | N3 | C6 | 112.6° | 118.8° |
| C10 | N3 | C5 | 122.7° | 120.6° |
| N3 | C10 | H8 | 109.4° | 109.7° |
| N3 | C10 | H9 | 109.4° | 109.6° |
| C6 | N3 | C5 | 124.7° | 120.6° |
| N3 | C6 | H2 | 109.1° | 109.6° |
| N3 | C6 | H3 | 109.1° | 109.6° |
| N3 | C5 | O1 | 120.6° | 120.0° |
| N3 | C5 | C2 | 122.9° | 120.0° |
| C2 | N1 | N2 | 110.9° | 109.6° |
| N1 | C2 | C5 | 124.6° | 126.9° |
| N1 | C2 | C3 | 105.7° | 106.2° |
| N1 | N2 | C4 | 106.2° | 111.0° |
| O1 | C5 | C2 | 116.5° | 120.0° |
| C5 | C2 | C3 | 129.5° | 126.9° |
| C2 | C3 | C4 | 106.6° | 105.3° |
| C2 | C3 | CL1 | 124.9° | 127.3° |
| N2 | C4 | C3 | 110.6° | 107.9° |
| N2 | C4 | H1 | 124.7° | 126.1° |
| C4 | C3 | CL1 | 128.4° | 127.4° |
| C3 | C4 | H1 | 124.7° | 126.1° |
| H2 | C6 | H3 | 109.4° | 109.7° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.6° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 120.1° | 120.0° |
| C9 | C8 | C7 | H7 | 120.1° | 120.1° |
| C8 | C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | H14 | 120.1° | 119.9° |
| C9 | C8 | C7 | C6 | 53.2° | 61.4° |
| C8 | C9 | C10 | N3 | 59.1° | 54.4° |
| C9 | C8 | C7 | H4 | 173.5° | 178.7° |
| C9 | C8 | C7 | H5 | 67.2° | 58.6° |
| C9 | C8 | H6 | H7 | 119.7° | 120.0° |
| C8 | C9 | C10 | H8 | 179.1° | 174.4° |
| C8 | C9 | C10 | H9 | 61.0° | 65.5° |
| C8 | C9 | H13 | H14 | 119.7° | 120.1° |
| C7 | C8 | C9 | C10 | 56.2° | 61.2° |
| C8 | C7 | C6 | H4 | 120.3° | 119.9° |
| C8 | C7 | C6 | H5 | 120.4° | 119.9° |
| C8 | C7 | C6 | N3 | 52.9° | 54.6° |
| C8 | C7 | C6 | H2 | 67.4° | 65.1° |
| C8 | C7 | C6 | H3 | 173.1° | 174.4° |
| C8 | C7 | H4 | H5 | 119.0° | 120.1° |
| C7 | C8 | H6 | H7 | 119.7° | 120.0° |
| C7 | C8 | C9 | H13 | 64.0° | 178.7° |
| C7 | C8 | C9 | H14 | 176.3° | 58.6° |
| C9 | C10 | N3 | H8 | 120.0° | 119.9° |
| C9 | C10 | N3 | H9 | 120.1° | 119.9° |
| C9 | C10 | N3 | C6 | 59.8° | 53.3° |
| C9 | C10 | N3 | C5 | 119.4° | 126.4° |
| C10 | C9 | C8 | H6 | 63.9° | 58.6° |
| C10 | C9 | C8 | H7 | 176.2° | 178.7° |
| C9 | C10 | H8 | H9 | 119.8° | 120.1° |
| C10 | C9 | H13 | H14 | 119.7° | 120.0° |
| C7 | C6 | N3 | C10 | 56.6° | 53.3° |
| C7 | C6 | N3 | H2 | 120.2° | 119.8° |
| C7 | C6 | N3 | H3 | 120.2° | 119.9° |
| C7 | C6 | N3 | C5 | 122.7° | 126.4° |
| C7 | C6 | H2 | H3 | 119.3° | 120.4° |
| C6 | C7 | H4 | H5 | 119.0° | 120.1° |
| C6 | C7 | C8 | H6 | 66.9° | 58.6° |
| C6 | C7 | C8 | H7 | 173.3° | 178.6° |
| C1 | N1 | C2 | N2 | 178.5° | 179.7° |
| C1 | N1 | C2 | C5 | 4.9° | 0.3° |
| C1 | N1 | C2 | C3 | 179.7° | 179.8° |
| C1 | N1 | N2 | C4 | 179.9° | 179.7° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C10 | N3 | C6 | C5 | 179.2° | 179.7° |
| C10 | N3 | C5 | O1 | 5.7° | 175.0° |
| C10 | N3 | C5 | C2 | 171.7° | 5.0° |
| C10 | N3 | C6 | H2 | 63.7° | 66.4° |
| C10 | N3 | C6 | H3 | 176.8° | 173.2° |
| N3 | C10 | H8 | H9 | 119.8° | 120.3° |
| N3 | C10 | C9 | H13 | 61.0° | 174.4° |
| N3 | C10 | C9 | H14 | 179.2° | 65.5° |
| C6 | N3 | C5 | O1 | 173.5° | 5.4° |
| C6 | N3 | C5 | C2 | 9.2° | 174.7° |
| N3 | C6 | H2 | H3 | 119.3° | 120.3° |
| N3 | C6 | C7 | H4 | 173.2° | 174.6° |
| N3 | C6 | C7 | H5 | 67.5° | 65.3° |
| C6 | N3 | C10 | H8 | 179.9° | 173.1° |
| C6 | N3 | C10 | H9 | 60.2° | 66.6° |
| N3 | C5 | C2 | N1 | 123.8° | 84.3° |
| N3 | C5 | O1 | C2 | 177.5° | 180.0° |
| N3 | C5 | C2 | C3 | 62.7° | 95.7° |
| C5 | N3 | C6 | H2 | 117.1° | 113.9° |
| C5 | N3 | C6 | H3 | 2.4° | 6.5° |
| C5 | N3 | C10 | H8 | 0.7° | 6.6° |
| C5 | N3 | C10 | H9 | 120.6° | 113.7° |
| N1 | C2 | C5 | O1 | 58.7° | 95.7° |
| N1 | C2 | C5 | C3 | 173.5° | 180.0° |
| C2 | N1 | N2 | C4 | 1.2° | 0.0° |
| N1 | C2 | C3 | C4 | 1.6° | 0.0° |
| N1 | C2 | C3 | CL1 | 179.9° | 180.0° |
| C2 | N1 | C1 | H10 | 178.4° | 84.8° |
| C2 | N1 | C1 | H11 | 58.4° | 155.2° |
| C2 | N1 | C1 | H12 | 61.6° | 35.3° |
| N2 | N1 | C2 | C5 | 176.5° | 180.0° |
| N2 | N1 | C2 | C3 | 1.7° | 0.0° |
| N1 | N2 | C4 | C3 | 0.1° | 0.0° |
| N1 | N2 | C4 | H1 | 179.9° | 179.9° |
| N2 | N1 | C1 | H10 | 0.0° | 95.6° |
| N2 | N1 | C1 | H11 | 120.0° | 24.5° |
| N2 | N1 | C1 | H12 | 120.0° | 144.4° |
| O1 | C5 | C2 | C3 | 114.8° | 84.3° |
| C5 | C2 | C3 | C4 | 176.0° | 180.0° |
| C5 | C2 | C3 | CL1 | 5.7° | 0.1° |
| C2 | C3 | C4 | N2 | 0.9° | 0.0° |
| C2 | C3 | C4 | CL1 | 178.2° | 179.9° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| N2 | C4 | C3 | H1 | 180.0° | 179.9° |
| N2 | C4 | C3 | CL1 | 179.1° | 179.9° |
| CL1 | C3 | C4 | H1 | 0.9° | 0.1° |
| H2 | C6 | C7 | H4 | 52.9° | 54.8° |
| H2 | C6 | C7 | H5 | 172.3° | 174.9° |
| H3 | C6 | C7 | H4 | 66.6° | 65.6° |
| H3 | C6 | C7 | H5 | 52.8° | 54.5° |
| H4 | C7 | C8 | H6 | 53.4° | 61.3° |
| H4 | C7 | C8 | H7 | 66.4° | 58.6° |
| H5 | C7 | C8 | H6 | 172.7° | 178.6° |
| H5 | C7 | C8 | H7 | 52.9° | 61.5° |
| H6 | C8 | C9 | H13 | 176.0° | 61.5° |
| H6 | C8 | C9 | H14 | 56.2° | 178.5° |
| H7 | C8 | C9 | H13 | 56.1° | 58.6° |
| H7 | C8 | C9 | H14 | 63.6° | 61.5° |
| H8 | C10 | C9 | H13 | 59.0° | 65.6° |
| H8 | C10 | C9 | H14 | 60.7° | 54.4° |
| H9 | C10 | C9 | H13 | 178.9° | 54.5° |
| H9 | C10 | C9 | H14 | 59.1° | 174.6° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
