GW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.34Å | 1.47Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.29Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.39Å | |
| N4 | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.39Å | Aromatic |
| C5 | N19 | sing | 1.38Å | 1.33Å | |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.27Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | N16 | sing | 1.37Å | 1.26Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| N16 | C25 | sing | 1.46Å | 1.49Å | |
| N19 | HN91 | sing | 0.97Å | 1.02Å | |
| N19 | HN92 | sing | 0.97Å | 1.02Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | C34 | sing | 1.53Å | 1.56Å | |
| C25 | H25 | sing | 1.09Å | 1.11Å | |
| C27 | C30 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C30 | H303 | sing | 1.09Å | 1.12Å | |
| C34 | C37 | sing | 1.53Å | 1.50Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 117.6° | 118.6° |
| C2 | C1 | C8 | 124.2° | 119.5° |
| C1 | C2 | C3 | 117.5° | 118.6° |
| C1 | C2 | C13 | 115.9° | 119.0° |
| N6 | C1 | C8 | 118.3° | 121.9° |
| C1 | N6 | C5 | 118.5° | 120.5° |
| C1 | C8 | C9 | 117.1° | 121.0° |
| C1 | C8 | H8 | 121.4° | 119.5° |
| C3 | C2 | C13 | 126.6° | 122.4° |
| C2 | C3 | N4 | 122.2° | 118.3° |
| C2 | C3 | N7 | 123.4° | 120.8° |
| C2 | C13 | C12 | 121.8° | 118.8° |
| C2 | C13 | C14 | 135.7° | 134.3° |
| N4 | C3 | N7 | 113.9° | 120.8° |
| C3 | N4 | C5 | 122.5° | 121.3° |
| C3 | N7 | HN71 | 123.3° | 120.0° |
| C3 | N7 | HN72 | 107.3° | 120.0° |
| N4 | C5 | N6 | 121.4° | 122.7° |
| N4 | C5 | N19 | 119.6° | 118.7° |
| N6 | C5 | N19 | 118.8° | 118.6° |
| C5 | N19 | HN91 | 119.6° | 120.0° |
| C5 | N19 | HN92 | 108.6° | 120.0° |
| HN71 | N7 | HN72 | 107.3° | 120.0° |
| C9 | C8 | H8 | 121.5° | 119.5° |
| C8 | C9 | C12 | 121.5° | 121.7° |
| C8 | C9 | H9 | 119.4° | 119.1° |
| C12 | C9 | H9 | 119.1° | 119.2° |
| C9 | C12 | C13 | 119.5° | 120.0° |
| C9 | C12 | N16 | 130.0° | 133.1° |
| C13 | C12 | N16 | 110.5° | 106.9° |
| C12 | C13 | C14 | 102.5° | 106.9° |
| C12 | N16 | C15 | 112.1° | 108.9° |
| C12 | N16 | C25 | 124.7° | 125.6° |
| C13 | C14 | C15 | 104.5° | 107.8° |
| C13 | C14 | H14 | 129.6° | 126.1° |
| C15 | C14 | H14 | 125.9° | 126.1° |
| C14 | C15 | N16 | 110.4° | 109.5° |
| C14 | C15 | H15 | 128.5° | 125.2° |
| N16 | C15 | H15 | 121.1° | 125.3° |
| C15 | N16 | C25 | 123.2° | 125.5° |
| N16 | C25 | C27 | 115.3° | 109.5° |
| N16 | C25 | C34 | 108.6° | 109.5° |
| N16 | C25 | H25 | 106.3° | 109.5° |
| HN91 | N19 | HN92 | 108.6° | 120.0° |
| C27 | C25 | C34 | 110.1° | 109.5° |
| C27 | C25 | H25 | 104.7° | 109.4° |
| C25 | C27 | C30 | 116.8° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.5° |
| C25 | C27 | H272 | 109.6° | 109.5° |
| C34 | C25 | H25 | 111.8° | 109.4° |
| C25 | C34 | C37 | 117.5° | 109.5° |
| C25 | C34 | H341 | 109.3° | 109.6° |
| C25 | C34 | H342 | 109.3° | 109.5° |
| C30 | C27 | H271 | 109.5° | 109.4° |
| C30 | C27 | H272 | 109.5° | 109.5° |
| C27 | C30 | H301 | 116.8° | 109.5° |
| C27 | C30 | H302 | 109.6° | 109.4° |
| C27 | C30 | H303 | 109.6° | 109.4° |
| H271 | C27 | H272 | 100.7° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.6° | 109.5° |
| H302 | C30 | H303 | 100.5° | 109.5° |
| C37 | C34 | H341 | 109.3° | 109.5° |
| C37 | C34 | H342 | 109.3° | 109.4° |
| C34 | C37 | H371 | 117.5° | 109.5° |
| C34 | C37 | H372 | 109.3° | 109.5° |
| C34 | C37 | H373 | 109.3° | 109.4° |
| H341 | C34 | H342 | 100.8° | 109.4° |
| H371 | C37 | H372 | 109.4° | 109.6° |
| H371 | C37 | H373 | 109.3° | 109.5° |
| H372 | C37 | H373 | 100.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 178.5° | 179.9° |
| C1 | C2 | C3 | C13 | 179.1° | 179.5° |
| C1 | C2 | C3 | N4 | 6.5° | 0.3° |
| C1 | C2 | C3 | N7 | 178.1° | 179.8° |
| C2 | C1 | N6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C8 | C9 | 0.5° | 0.1° |
| C2 | C1 | C8 | H8 | 179.4° | 179.8° |
| C1 | C2 | C13 | C12 | 0.1° | 0.4° |
| C1 | C2 | C13 | C14 | 179.5° | 179.9° |
| N6 | C1 | C2 | C3 | 2.7° | 0.3° |
| N6 | C1 | C2 | C13 | 178.1° | 179.8° |
| C1 | N6 | C5 | N4 | 0.4° | 0.0° |
| C1 | N6 | C5 | N19 | 176.5° | 180.0° |
| N6 | C1 | C8 | C9 | 177.9° | 180.0° |
| N6 | C1 | C8 | H8 | 2.2° | 0.0° |
| C8 | C1 | C2 | C3 | 178.9° | 179.8° |
| C8 | C1 | C2 | C13 | 0.3° | 0.3° |
| C8 | C1 | N6 | C5 | 178.4° | 180.0° |
| C1 | C8 | C9 | H8 | 180.0° | 179.9° |
| C1 | C8 | C9 | C12 | 0.6° | 0.0° |
| C1 | C8 | C9 | H9 | 179.4° | 179.9° |
| C2 | C3 | N4 | N7 | 172.4° | 179.8° |
| C2 | C3 | N4 | C5 | 7.3° | 0.2° |
| C2 | C3 | N7 | HN71 | 180.0° | 157.7° |
| C2 | C3 | N7 | HN72 | 54.8° | 22.2° |
| C3 | C2 | C13 | C12 | 179.0° | 179.9° |
| C3 | C2 | C13 | C14 | 0.4° | 0.4° |
| C13 | C2 | C3 | N4 | 174.4° | 179.8° |
| C13 | C2 | C3 | N7 | 2.8° | 0.3° |
| C2 | C13 | C12 | C9 | 0.2° | 0.2° |
| C2 | C13 | C12 | C14 | 179.6° | 179.8° |
| C2 | C13 | C12 | N16 | 178.9° | 179.8° |
| C2 | C13 | C14 | C15 | 179.9° | 180.0° |
| C2 | C13 | C14 | H14 | 0.2° | 0.0° |
| C3 | N4 | C5 | N6 | 4.2° | 0.0° |
| C3 | N4 | C5 | N19 | 179.7° | 180.0° |
| N4 | C3 | N7 | HN71 | 7.7° | 22.1° |
| N4 | C3 | N7 | HN72 | 117.5° | 158.0° |
| N7 | C3 | N4 | C5 | 179.7° | 180.0° |
| C3 | N7 | HN71 | HN72 | 125.2° | 179.9° |
| N4 | C5 | N6 | N19 | 176.1° | 180.0° |
| N4 | C5 | N19 | HN91 | 180.0° | 0.0° |
| N4 | C5 | N19 | HN92 | 54.7° | 180.0° |
| N6 | C5 | N19 | HN91 | 3.8° | 180.0° |
| N6 | C5 | N19 | HN92 | 121.5° | 0.0° |
| C5 | N19 | HN91 | HN92 | 125.4° | 180.0° |
| C8 | C9 | C12 | H9 | 180.0° | 179.9° |
| C8 | C9 | C12 | C13 | 0.5° | 0.1° |
| C8 | C9 | C12 | N16 | 178.9° | 179.5° |
| H8 | C8 | C9 | C12 | 179.3° | 179.9° |
| H8 | C8 | C9 | H9 | 0.7° | 0.0° |
| C9 | C12 | C13 | N16 | 178.8° | 179.6° |
| C9 | C12 | C13 | C14 | 179.8° | 180.0° |
| C9 | C12 | N16 | C15 | 179.6° | 179.9° |
| C9 | C12 | N16 | C25 | 1.9° | 0.3° |
| H9 | C9 | C12 | C13 | 179.5° | 180.0° |
| H9 | C9 | C12 | N16 | 1.1° | 0.5° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C12 | C13 | C14 | H14 | 179.3° | 179.7° |
| C13 | C12 | N16 | C15 | 1.9° | 0.4° |
| C13 | C12 | N16 | C25 | 179.5° | 179.9° |
| N16 | C12 | C13 | C14 | 1.5° | 0.4° |
| C12 | N16 | C15 | C14 | 1.4° | 0.3° |
| C12 | N16 | C15 | C25 | 177.7° | 179.7° |
| C12 | N16 | C15 | H15 | 178.6° | 179.8° |
| C12 | N16 | C25 | C27 | 132.8° | 119.7° |
| C12 | N16 | C25 | C34 | 103.1° | 120.2° |
| C12 | N16 | C25 | H25 | 17.4° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C15 | N16 | H15 | 180.0° | 179.9° |
| C14 | C15 | N16 | C25 | 179.1° | 180.0° |
| H14 | C14 | C15 | N16 | 179.7° | 180.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| C15 | N16 | C25 | C27 | 44.6° | 60.0° |
| C15 | N16 | C25 | C34 | 79.5° | 60.1° |
| C15 | N16 | C25 | H25 | 160.0° | 180.0° |
| H15 | C15 | N16 | C25 | 0.9° | 0.1° |
| N16 | C25 | C27 | C34 | 123.3° | 120.1° |
| N16 | C25 | C27 | H25 | 116.3° | 120.0° |
| N16 | C25 | C34 | H25 | 117.0° | 120.0° |
| N16 | C25 | C27 | C30 | 28.8° | 180.0° |
| N16 | C25 | C27 | H271 | 154.0° | 60.0° |
| N16 | C25 | C27 | H272 | 96.5° | 59.9° |
| N16 | C25 | C34 | C37 | 59.3° | 59.9° |
| N16 | C25 | C34 | H341 | 65.9° | 180.0° |
| N16 | C25 | C34 | H342 | 175.4° | 60.0° |
| C27 | C25 | C34 | H25 | 115.9° | 119.9° |
| C25 | C27 | C30 | H271 | 125.2° | 120.0° |
| C25 | C27 | C30 | H272 | 125.2° | 120.1° |
| C25 | C27 | H271 | H272 | 115.4° | 120.0° |
| C25 | C27 | C30 | H301 | 180.0° | 179.9° |
| C25 | C27 | C30 | H302 | 54.7° | 59.9° |
| C25 | C27 | C30 | H303 | 54.7° | 60.0° |
| C27 | C25 | C34 | C37 | 173.6° | 180.0° |
| C27 | C25 | C34 | H341 | 61.2° | 59.9° |
| C27 | C25 | C34 | H342 | 48.3° | 60.1° |
| C34 | C25 | C27 | C30 | 152.1° | 59.9° |
| C34 | C25 | C27 | H271 | 82.7° | 60.1° |
| C34 | C25 | C27 | H272 | 26.9° | 180.0° |
| C25 | C34 | C37 | H341 | 125.2° | 120.2° |
| C25 | C34 | C37 | H342 | 125.3° | 120.0° |
| C25 | C34 | H341 | H342 | 115.0° | 120.0° |
| C25 | C34 | C37 | H371 | 180.0° | 180.0° |
| C25 | C34 | C37 | H372 | 54.7° | 59.9° |
| C25 | C34 | C37 | H373 | 54.7° | 60.1° |
| H25 | C25 | C27 | C30 | 87.6° | 60.0° |
| H25 | C25 | C27 | H271 | 37.7° | 180.0° |
| H25 | C25 | C27 | H272 | 147.2° | 60.1° |
| H25 | C25 | C34 | C37 | 57.7° | 60.1° |
| H25 | C25 | C34 | H341 | 177.1° | 60.0° |
| H25 | C25 | C34 | H342 | 67.6° | 180.0° |
| C30 | C27 | H271 | H272 | 115.3° | 119.9° |
| C27 | C30 | H301 | H302 | 125.3° | 120.0° |
| C27 | C30 | H301 | H303 | 125.3° | 120.0° |
| C27 | C30 | H302 | H303 | 115.3° | 119.9° |
| H271 | C27 | C30 | H301 | 54.8° | 60.0° |
| H271 | C27 | C30 | H302 | 180.0° | 60.0° |
| H271 | C27 | C30 | H303 | 70.6° | 180.0° |
| H272 | C27 | C30 | H301 | 54.8° | 60.0° |
| H272 | C27 | C30 | H302 | 70.5° | 180.0° |
| H272 | C27 | C30 | H303 | 179.9° | 60.1° |
| H301 | C30 | H302 | H303 | 115.3° | 120.1° |
| C37 | C34 | H341 | H342 | 115.1° | 119.9° |
| C34 | C37 | H371 | H372 | 125.3° | 120.1° |
| C34 | C37 | H371 | H373 | 125.3° | 119.9° |
| C34 | C37 | H372 | H373 | 115.0° | 119.9° |
| H341 | C34 | C37 | H371 | 54.8° | 59.8° |
| H341 | C34 | C37 | H372 | 179.9° | 180.0° |
| H341 | C34 | C37 | H373 | 70.5° | 60.1° |
| H342 | C34 | C37 | H371 | 54.8° | 60.0° |
| H342 | C34 | C37 | H372 | 70.6° | 60.1° |
| H342 | C34 | C37 | H373 | 180.0° | 180.0° |
| H371 | C37 | H372 | H373 | 115.0° | 120.0° |
