GB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N7 | sing | 1.47Å | 1.46Å | |
| C8 | C10 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N7 | C6 | sing | 1.47Å | 1.46Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.48Å | 1.45Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.49Å | 1.46Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C15 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C8 | C10 | 111.9° | 109.5° |
| N7 | C8 | C9 | 107.9° | 109.5° |
| N7 | C8 | H8 | 110.2° | 109.4° |
| C8 | N7 | C6 | 126.3° | 106.7° |
| C8 | N7 | HN7 | 104.2° | 106.6° |
| C10 | C8 | C9 | 113.1° | 109.5° |
| C10 | C8 | H8 | 104.7° | 109.5° |
| C8 | C10 | C15 | 126.7° | 119.9° |
| C8 | C10 | C11 | 115.9° | 120.0° |
| C9 | C8 | H8 | 109.0° | 109.4° |
| C8 | C9 | O9 | 108.4° | 109.4° |
| C8 | C9 | H91 | 110.1° | 109.5° |
| C8 | C9 | H92 | 109.9° | 109.5° |
| C6 | N7 | HN7 | 104.2° | 106.7° |
| N7 | C6 | C5 | 106.5° | 109.4° |
| N7 | C6 | H61 | 111.1° | 109.5° |
| N7 | C6 | H62 | 110.5° | 109.5° |
| C5 | C6 | H61 | 111.1° | 109.5° |
| C5 | C6 | H62 | 110.4° | 109.4° |
| C6 | C5 | N1 | 114.6° | 109.9° |
| C6 | C5 | C4 | 114.3° | 109.9° |
| C6 | C5 | H5 | 99.8° | 109.9° |
| H61 | C6 | H62 | 107.2° | 109.5° |
| N1 | C5 | C4 | 99.0° | 107.3° |
| N1 | C5 | H5 | 114.9° | 109.9° |
| C5 | N1 | C2 | 115.4° | 105.8° |
| C5 | N1 | HN1 | 107.6° | 106.7° |
| C4 | C5 | H5 | 115.2° | 109.9° |
| C5 | C4 | C3 | 108.0° | 104.9° |
| C5 | C4 | O4 | 106.2° | 110.6° |
| C5 | C4 | H4 | 113.7° | 110.3° |
| C2 | N1 | HN1 | 107.5° | 106.7° |
| N1 | C2 | C3 | 96.3° | 103.2° |
| N1 | C2 | H21 | 116.7° | 110.6° |
| N1 | C2 | H22 | 114.1° | 110.7° |
| C3 | C2 | H21 | 116.7° | 110.7° |
| C3 | C2 | H22 | 114.1° | 110.6° |
| C2 | C3 | O3 | 115.5° | 110.7° |
| C2 | C3 | C4 | 103.8° | 102.9° |
| C2 | C3 | H3 | 110.9° | 110.7° |
| H21 | C2 | H22 | 99.9° | 110.8° |
| O3 | C3 | C4 | 113.6° | 110.8° |
| O3 | C3 | H3 | 100.5° | 110.7° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C4 | C3 | H3 | 112.9° | 110.8° |
| C3 | C4 | O4 | 112.8° | 110.3° |
| C3 | C4 | H4 | 107.2° | 110.3° |
| O4 | C4 | H4 | 109.0° | 110.3° |
| C4 | O4 | HO4 | 109.5° | 106.8° |
| C14 | C15 | C10 | 122.0° | 119.9° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C10 | C15 | H15 | 119.0° | 120.1° |
| C15 | C10 | C11 | 117.4° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C14 | C13 | C12 | 116.8° | 120.0° |
| C14 | C13 | H13 | 121.6° | 120.1° |
| C12 | C13 | H13 | 121.6° | 120.0° |
| C13 | C12 | C11 | 124.9° | 120.0° |
| C13 | C12 | H12 | 117.6° | 120.0° |
| C11 | C12 | H12 | 117.5° | 119.9° |
| C12 | C11 | C10 | 118.4° | 119.9° |
| C12 | C11 | H11 | 120.8° | 120.0° |
| C10 | C11 | H11 | 120.8° | 120.1° |
| O9 | C9 | H91 | 110.1° | 109.4° |
| O9 | C9 | H92 | 109.8° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 106.8° |
| H91 | C9 | H92 | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | C10 | C9 | 122.1° | 120.1° |
| N7 | C8 | C10 | H8 | 119.4° | 120.0° |
| N7 | C8 | C9 | H8 | 119.7° | 119.9° |
| C8 | N7 | C6 | HN7 | 120.0° | 113.7° |
| C8 | N7 | C6 | C5 | 178.8° | 180.0° |
| C8 | N7 | C6 | H61 | 57.7° | 60.0° |
| C8 | N7 | C6 | H62 | 61.2° | 60.1° |
| N7 | C8 | C10 | C15 | 90.0° | 39.8° |
| N7 | C8 | C10 | C11 | 88.1° | 140.0° |
| N7 | C8 | C9 | O9 | 32.4° | 65.1° |
| N7 | C8 | C9 | H91 | 88.1° | 175.0° |
| N7 | C8 | C9 | H92 | 152.4° | 54.9° |
| C10 | C8 | C9 | H8 | 116.0° | 120.0° |
| C10 | C8 | N7 | C6 | 34.6° | 154.9° |
| C10 | C8 | N7 | HN7 | 85.4° | 91.2° |
| C8 | C10 | C15 | C14 | 178.2° | 179.8° |
| C8 | C10 | C15 | C11 | 178.1° | 179.8° |
| C8 | C10 | C15 | H15 | 1.8° | 0.2° |
| C8 | C10 | C11 | C12 | 178.3° | 180.0° |
| C8 | C10 | C11 | H11 | 1.6° | 0.0° |
| C10 | C8 | C9 | O9 | 156.7° | 55.0° |
| C10 | C8 | C9 | H91 | 36.2° | 64.9° |
| C10 | C8 | C9 | H92 | 83.3° | 175.0° |
| C9 | C8 | N7 | C6 | 90.4° | 85.0° |
| C9 | C8 | N7 | HN7 | 149.6° | 28.8° |
| C9 | C8 | C10 | C15 | 32.1° | 80.3° |
| C9 | C8 | C10 | C11 | 149.8° | 99.9° |
| C8 | C9 | O9 | H91 | 120.5° | 120.0° |
| C8 | C9 | O9 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 120.3° | 120.1° |
| C8 | C9 | O9 | HO9 | 75.8° | 180.0° |
| H8 | C8 | N7 | C6 | 150.7° | 34.9° |
| H8 | C8 | N7 | HN7 | 30.7° | 148.8° |
| H8 | C8 | C10 | C15 | 150.6° | 159.8° |
| H8 | C8 | C10 | C11 | 31.3° | 20.0° |
| H8 | C8 | C9 | O9 | 87.3° | 175.0° |
| H8 | C8 | C9 | H91 | 152.2° | 55.1° |
| H8 | C8 | C9 | H92 | 32.7° | 65.0° |
| N7 | C6 | C5 | H61 | 121.1° | 120.0° |
| N7 | C6 | C5 | H62 | 120.0° | 119.9° |
| N7 | C6 | H61 | H62 | 120.8° | 120.0° |
| N7 | C6 | C5 | N1 | 156.6° | 56.8° |
| N7 | C6 | C5 | C4 | 90.1° | 174.6° |
| N7 | C6 | C5 | H5 | 33.3° | 64.3° |
| HN7 | N7 | C6 | C5 | 58.8° | 66.2° |
| HN7 | N7 | C6 | H61 | 62.3° | 173.7° |
| HN7 | N7 | C6 | H62 | 178.8° | 53.7° |
| C5 | C6 | H61 | H62 | 120.8° | 120.0° |
| C6 | C5 | N1 | C4 | 122.1° | 119.4° |
| C6 | C5 | N1 | H5 | 114.7° | 121.1° |
| C6 | C5 | C4 | H5 | 114.7° | 121.1° |
| C6 | C5 | N1 | C2 | 94.3° | 144.6° |
| C6 | C5 | N1 | HN1 | 145.7° | 102.0° |
| C6 | C5 | C4 | C3 | 122.3° | 120.5° |
| C6 | C5 | C4 | O4 | 116.4° | 120.5° |
| C6 | C5 | C4 | H4 | 3.4° | 1.7° |
| H61 | C6 | C5 | N1 | 82.3° | 63.2° |
| H61 | C6 | C5 | C4 | 31.0° | 54.6° |
| H61 | C6 | C5 | H5 | 154.5° | 175.7° |
| H62 | C6 | C5 | N1 | 36.6° | 176.8° |
| H62 | C6 | C5 | C4 | 149.9° | 65.5° |
| H62 | C6 | C5 | H5 | 86.7° | 55.6° |
| N1 | C5 | C4 | H5 | 123.0° | 119.5° |
| C5 | N1 | C2 | HN1 | 120.0° | 113.4° |
| C5 | N1 | C2 | C3 | 42.5° | 39.2° |
| C5 | N1 | C2 | H21 | 81.7° | 79.2° |
| C5 | N1 | C2 | H22 | 162.5° | 157.6° |
| N1 | C5 | C4 | C3 | 0.0° | 1.1° |
| N1 | C5 | C4 | O4 | 121.3° | 120.0° |
| N1 | C5 | C4 | H4 | 118.9° | 117.7° |
| C4 | C5 | N1 | C2 | 27.7° | 25.2° |
| C4 | C5 | N1 | HN1 | 92.3° | 138.6° |
| C5 | C4 | C3 | C2 | 24.4° | 22.1° |
| C5 | C4 | C3 | O3 | 101.8° | 140.4° |
| C5 | C4 | C3 | O4 | 117.1° | 119.2° |
| C5 | C4 | C3 | H4 | 122.9° | 118.8° |
| C5 | C4 | C3 | H3 | 144.6° | 96.3° |
| C5 | C4 | O4 | H4 | 122.9° | 122.3° |
| C5 | C4 | O4 | HO4 | 111.4° | 177.1° |
| H5 | C5 | N1 | C2 | 151.0° | 94.3° |
| H5 | C5 | N1 | HN1 | 31.0° | 19.1° |
| H5 | C5 | C4 | C3 | 123.1° | 118.4° |
| H5 | C5 | C4 | O4 | 1.8° | 0.5° |
| H5 | C5 | C4 | H4 | 118.1° | 122.8° |
| N1 | C2 | C3 | H21 | 124.2° | 118.4° |
| N1 | C2 | C3 | H22 | 120.0° | 118.4° |
| N1 | C2 | H21 | H22 | 123.5° | 123.1° |
| N1 | C2 | C3 | O3 | 88.2° | 155.9° |
| N1 | C2 | C3 | C4 | 36.9° | 37.5° |
| N1 | C2 | C3 | H3 | 158.4° | 80.9° |
| HN1 | N1 | C2 | C3 | 77.5° | 152.6° |
| HN1 | N1 | C2 | H21 | 158.3° | 34.2° |
| HN1 | N1 | C2 | H22 | 42.5° | 89.0° |
| C3 | C2 | H21 | H22 | 123.5° | 123.1° |
| C2 | C3 | O3 | C4 | 119.8° | 113.5° |
| C2 | C3 | O3 | H3 | 119.3° | 123.2° |
| C2 | C3 | C4 | H3 | 120.1° | 118.4° |
| C2 | C3 | O3 | HO3 | 15.5° | 61.5° |
| C2 | C3 | C4 | O4 | 141.5° | 97.1° |
| C2 | C3 | C4 | H4 | 98.5° | 140.9° |
| H21 | C2 | C3 | O3 | 147.6° | 37.5° |
| H21 | C2 | C3 | C4 | 87.3° | 80.9° |
| H21 | C2 | C3 | H3 | 34.2° | 160.6° |
| H22 | C2 | C3 | O3 | 31.8° | 85.7° |
| H22 | C2 | C3 | C4 | 156.9° | 155.9° |
| H22 | C2 | C3 | H3 | 81.6° | 37.5° |
| O3 | C3 | C4 | H3 | 113.6° | 123.2° |
| O3 | C3 | C4 | O4 | 15.2° | 21.3° |
| O3 | C3 | C4 | H4 | 135.2° | 100.8° |
| C4 | C3 | O3 | HO3 | 135.3° | 175.0° |
| C3 | C4 | O4 | H4 | 119.0° | 122.1° |
| C3 | C4 | O4 | HO4 | 6.7° | 61.4° |
| H3 | C3 | O3 | HO3 | 103.8° | 61.7° |
| H3 | C3 | C4 | O4 | 98.4° | 144.5° |
| H3 | C3 | C4 | H4 | 21.6° | 22.5° |
| H4 | C4 | O4 | HO4 | 125.7° | 60.6° |
| C14 | C15 | C10 | H15 | 180.0° | 179.6° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.2° |
| C15 | C14 | C13 | H13 | 179.9° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.4° |
| C10 | C15 | C14 | C13 | 0.0° | 0.4° |
| C10 | C15 | C14 | H14 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C15 | C10 | C11 | H11 | 179.9° | 179.7° |
| H15 | C15 | C14 | C13 | 180.0° | 180.0° |
| H15 | C15 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C10 | C11 | 179.9° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| H14 | C14 | C13 | C12 | 180.0° | 179.9° |
| H14 | C14 | C13 | H13 | 0.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| H13 | C13 | C12 | C11 | 179.9° | 179.9° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| H12 | C12 | C11 | C10 | 179.9° | 180.0° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| O9 | C9 | H91 | H92 | 120.3° | 120.0° |
| H91 | C9 | O9 | HO9 | 44.7° | 60.0° |
| H92 | C9 | O9 | HO9 | 164.2° | 60.0° |
