GB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.44Å | 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 | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| 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 | 1.47Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C2 | C21 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| 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 | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C10 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C10 | C15 | H15 | 119.8° | 120.0° |
| C15 | C10 | C11 | 117.9° | 120.0° |
| C15 | C10 | C8 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.1° |
| C14 | C13 | C12 | 117.4° | 120.1° |
| C14 | C13 | H13 | 121.3° | 119.9° |
| C12 | C13 | H13 | 121.3° | 120.0° |
| C13 | C12 | C11 | 123.6° | 119.9° |
| C13 | C12 | H12 | 118.2° | 120.1° |
| C11 | C12 | H12 | 118.2° | 120.0° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C10 | C11 | H11 | 120.5° | 120.0° |
| C11 | C10 | C8 | 122.3° | 120.0° |
| C10 | C8 | C9 | 111.7° | 109.5° |
| C10 | C8 | N7 | 103.4° | 109.4° |
| C10 | C8 | H8 | 114.5° | 109.4° |
| C9 | C8 | N7 | 115.9° | 109.5° |
| C9 | C8 | H8 | 101.6° | 109.5° |
| C8 | C9 | O9 | 107.9° | 109.5° |
| C8 | C9 | H91 | 110.3° | 109.5° |
| C8 | C9 | H92 | 110.0° | 109.5° |
| N7 | C8 | H8 | 110.2° | 109.5° |
| C8 | N7 | C6 | 127.0° | 106.7° |
| C8 | N7 | HN7 | 104.0° | 106.7° |
| O9 | C9 | H91 | 110.4° | 109.4° |
| O9 | C9 | H92 | 110.0° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 106.8° |
| H91 | C9 | H92 | 108.3° | 109.5° |
| C6 | N7 | HN7 | 104.0° | 106.7° |
| N7 | C6 | C5 | 118.1° | 109.5° |
| N7 | C6 | H61 | 104.7° | 109.5° |
| N7 | C6 | H62 | 106.7° | 109.4° |
| C5 | C6 | H61 | 104.7° | 109.5° |
| C5 | C6 | H62 | 106.7° | 109.5° |
| C6 | C5 | N1 | 109.4° | 110.4° |
| C6 | C5 | C4 | 112.6° | 110.5° |
| C6 | C5 | H5 | 104.9° | 110.3° |
| H61 | C6 | H62 | 116.5° | 109.4° |
| N1 | C5 | C4 | 100.1° | 104.8° |
| N1 | C5 | H5 | 116.5° | 110.4° |
| C5 | N1 | C2 | 110.4° | 108.6° |
| C5 | N1 | HN1 | 109.2° | 106.7° |
| C4 | C5 | H5 | 113.5° | 110.3° |
| C5 | C4 | C3 | 108.3° | 101.8° |
| C5 | C4 | O4 | 106.1° | 111.0° |
| C5 | C4 | H4 | 112.7° | 111.0° |
| C2 | N1 | HN1 | 109.2° | 106.7° |
| N1 | C2 | C3 | 99.5° | 107.4° |
| N1 | C2 | C21 | 112.2° | 109.9° |
| N1 | C2 | H2 | 114.5° | 109.9° |
| C3 | C2 | C21 | 110.4° | 109.9° |
| C3 | C2 | H2 | 116.2° | 109.9° |
| C2 | C3 | O3 | 119.3° | 110.8° |
| C2 | C3 | C4 | 101.9° | 102.9° |
| C2 | C3 | H3 | 109.9° | 110.9° |
| C21 | C2 | H2 | 104.3° | 109.9° |
| C2 | C21 | H211 | 109.5° | 109.5° |
| C2 | C21 | H212 | 109.5° | 109.4° |
| C2 | C21 | H213 | 109.5° | 109.5° |
| O3 | C3 | C4 | 114.0° | 110.7° |
| O3 | C3 | H3 | 96.6° | 110.6° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C4 | C3 | H3 | 115.7° | 110.7° |
| C3 | C4 | O4 | 110.5° | 111.1° |
| C3 | C4 | H4 | 108.5° | 110.9° |
| O4 | C4 | H4 | 110.6° | 110.9° |
| C4 | O4 | HO4 | 109.5° | 106.8° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C10 | H15 | 180.0° | 179.5° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C15 | C14 | C13 | H13 | 179.9° | 179.8° |
| C14 | C15 | C10 | C11 | 0.4° | 0.5° |
| C14 | C15 | C10 | C8 | 178.2° | 179.8° |
| C10 | C15 | C14 | C13 | 0.2° | 0.5° |
| C10 | C15 | C14 | H14 | 179.8° | 179.8° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | C8 | 178.6° | 179.7° |
| C15 | C10 | C11 | H11 | 179.8° | 179.8° |
| C15 | C10 | C8 | C9 | 119.1° | 79.7° |
| C15 | C10 | C8 | N7 | 115.5° | 40.3° |
| C15 | C10 | C8 | H8 | 4.3° | 160.3° |
| H15 | C15 | C14 | C13 | 179.8° | 180.0° |
| H15 | C15 | C14 | H14 | 0.2° | 0.3° |
| H15 | C15 | C10 | C11 | 179.6° | 180.0° |
| H15 | C15 | C10 | C8 | 1.8° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| H14 | C14 | C13 | C12 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.7° | 180.0° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C8 | 178.4° | 180.0° |
| H12 | C12 | C11 | C10 | 179.8° | 179.9° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| C11 | C10 | C8 | C9 | 59.4° | 100.0° |
| C11 | C10 | C8 | N7 | 65.9° | 140.0° |
| C11 | C10 | C8 | H8 | 174.2° | 20.0° |
| H11 | C11 | C10 | C8 | 1.6° | 0.1° |
| C10 | C8 | C9 | N7 | 118.1° | 120.0° |
| C10 | C8 | C9 | H8 | 122.5° | 120.0° |
| C10 | C8 | N7 | H8 | 122.8° | 120.0° |
| C10 | C8 | C9 | O9 | 176.7° | 55.0° |
| C10 | C8 | C9 | H91 | 56.0° | 65.0° |
| C10 | C8 | C9 | H92 | 63.3° | 175.0° |
| C10 | C8 | N7 | C6 | 60.5° | 155.0° |
| C10 | C8 | N7 | HN7 | 59.4° | 91.3° |
| C9 | C8 | N7 | H8 | 114.6° | 120.0° |
| C8 | C9 | O9 | H91 | 120.6° | 120.0° |
| C8 | C9 | O9 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 120.4° | 120.0° |
| C8 | C9 | O9 | HO9 | 5.0° | 180.0° |
| C9 | C8 | N7 | C6 | 176.9° | 85.0° |
| C9 | C8 | N7 | HN7 | 63.1° | 28.7° |
| N7 | C8 | C9 | O9 | 65.2° | 65.0° |
| N7 | C8 | C9 | H91 | 174.1° | 175.0° |
| N7 | C8 | C9 | H92 | 54.8° | 55.0° |
| C8 | N7 | C6 | HN7 | 120.0° | 113.7° |
| C8 | N7 | C6 | C5 | 166.1° | 180.0° |
| C8 | N7 | C6 | H61 | 77.9° | 60.0° |
| C8 | N7 | C6 | H62 | 46.1° | 60.0° |
| H8 | C8 | C9 | O9 | 54.2° | 175.0° |
| H8 | C8 | C9 | H91 | 66.5° | 55.0° |
| H8 | C8 | C9 | H92 | 174.2° | 65.0° |
| H8 | C8 | N7 | C6 | 62.2° | 35.0° |
| H8 | C8 | N7 | HN7 | 177.8° | 148.8° |
| O9 | C9 | H91 | H92 | 120.5° | 120.0° |
| H91 | C9 | O9 | HO9 | 125.6° | 60.0° |
| H92 | C9 | O9 | HO9 | 115.0° | 59.9° |
| N7 | C6 | C5 | H61 | 115.9° | 120.0° |
| N7 | C6 | C5 | H62 | 120.0° | 120.0° |
| N7 | C6 | H61 | H62 | 117.5° | 120.0° |
| N7 | C6 | C5 | N1 | 158.4° | 56.4° |
| N7 | C6 | C5 | C4 | 91.2° | 171.9° |
| N7 | C6 | C5 | H5 | 32.7° | 65.8° |
| HN7 | N7 | C6 | C5 | 73.8° | 66.2° |
| HN7 | N7 | C6 | H61 | 42.1° | 173.7° |
| HN7 | N7 | C6 | H62 | 166.2° | 53.8° |
| C5 | C6 | H61 | H62 | 117.6° | 120.0° |
| C6 | C5 | N1 | C4 | 118.5° | 119.0° |
| C6 | C5 | N1 | H5 | 118.7° | 122.3° |
| C6 | C5 | C4 | H5 | 119.0° | 122.3° |
| C6 | C5 | N1 | C2 | 89.9° | 143.0° |
| C6 | C5 | N1 | HN1 | 150.1° | 102.3° |
| C6 | C5 | C4 | C3 | 115.5° | 155.9° |
| C6 | C5 | C4 | O4 | 125.8° | 85.9° |
| C6 | C5 | C4 | H4 | 4.5° | 37.9° |
| H61 | C6 | C5 | N1 | 85.7° | 176.5° |
| H61 | C6 | C5 | C4 | 24.7° | 68.1° |
| H61 | C6 | C5 | H5 | 148.6° | 54.2° |
| H62 | C6 | C5 | N1 | 38.4° | 63.5° |
| H62 | C6 | C5 | C4 | 148.8° | 51.9° |
| H62 | C6 | C5 | H5 | 87.3° | 174.2° |
| N1 | C5 | C4 | H5 | 124.9° | 118.8° |
| C5 | N1 | C2 | HN1 | 120.0° | 114.7° |
| C5 | N1 | C2 | C3 | 44.8° | 1.1° |
| C5 | N1 | C2 | C21 | 161.6° | 118.4° |
| C5 | N1 | C2 | H2 | 79.8° | 120.6° |
| N1 | C5 | C4 | C3 | 0.6° | 37.0° |
| N1 | C5 | C4 | O4 | 118.1° | 155.2° |
| N1 | C5 | C4 | H4 | 120.7° | 81.0° |
| C4 | C5 | N1 | C2 | 28.5° | 24.1° |
| C4 | C5 | N1 | HN1 | 91.5° | 138.8° |
| C5 | C4 | C3 | C2 | 25.2° | 35.5° |
| C5 | C4 | C3 | O3 | 104.8° | 82.9° |
| C5 | C4 | C3 | O4 | 115.8° | 118.2° |
| C5 | C4 | C3 | H4 | 122.7° | 118.1° |
| C5 | C4 | C3 | H3 | 144.4° | 154.0° |
| C5 | C4 | O4 | H4 | 122.6° | 123.8° |
| C5 | C4 | O4 | HO4 | 105.9° | 180.0° |
| H5 | C5 | N1 | C2 | 151.4° | 94.7° |
| H5 | C5 | N1 | HN1 | 31.3° | 20.0° |
| H5 | C5 | C4 | C3 | 125.5° | 81.8° |
| H5 | C5 | C4 | O4 | 6.8° | 36.4° |
| H5 | C5 | C4 | H4 | 114.4° | 160.2° |
| N1 | C2 | C3 | C21 | 118.1° | 119.5° |
| N1 | C2 | C3 | H2 | 123.4° | 119.5° |
| N1 | C2 | C21 | H2 | 124.5° | 121.0° |
| N1 | C2 | C3 | O3 | 86.3° | 96.2° |
| N1 | C2 | C3 | C4 | 40.3° | 22.1° |
| N1 | C2 | C3 | H3 | 163.6° | 140.5° |
| N1 | C2 | C21 | H211 | 49.7° | 61.7° |
| N1 | C2 | C21 | H212 | 169.7° | 178.3° |
| N1 | C2 | C21 | H213 | 70.3° | 58.4° |
| HN1 | N1 | C2 | C3 | 75.2° | 115.7° |
| HN1 | N1 | C2 | C21 | 41.6° | 3.8° |
| HN1 | N1 | C2 | H2 | 160.2° | 124.7° |
| C3 | C2 | C21 | H2 | 125.5° | 121.1° |
| C2 | C3 | O3 | C4 | 120.6° | 113.5° |
| C2 | C3 | O3 | H3 | 117.3° | 123.4° |
| C2 | C3 | C4 | H3 | 119.2° | 118.6° |
| C2 | C3 | O3 | HO3 | 17.2° | 174.9° |
| C2 | C3 | C4 | O4 | 141.0° | 153.7° |
| C2 | C3 | C4 | H4 | 97.5° | 82.6° |
| C3 | C2 | C21 | H211 | 60.3° | 179.7° |
| C3 | C2 | C21 | H212 | 59.7° | 60.4° |
| C3 | C2 | C21 | H213 | 179.7° | 59.6° |
| C21 | C2 | C3 | O3 | 31.8° | 23.2° |
| C21 | C2 | C3 | C4 | 158.4° | 141.6° |
| C21 | C2 | C3 | H3 | 78.3° | 100.0° |
| C2 | C21 | H211 | H212 | 120.0° | 119.9° |
| C2 | C21 | H211 | H213 | 120.0° | 120.0° |
| C2 | C21 | H212 | H213 | 120.1° | 120.0° |
| H2 | C2 | C3 | O3 | 150.3° | 144.3° |
| H2 | C2 | C3 | C4 | 83.1° | 97.4° |
| H2 | C2 | C3 | H3 | 40.2° | 21.0° |
| H2 | C2 | C21 | H211 | 174.2° | 59.3° |
| H2 | C2 | C21 | H212 | 65.8° | 60.7° |
| H2 | C2 | C21 | H213 | 54.2° | 179.3° |
| O3 | C3 | C4 | H3 | 110.8° | 123.0° |
| O3 | C3 | C4 | O4 | 11.1° | 35.3° |
| O3 | C3 | C4 | H4 | 132.5° | 159.0° |
| C4 | C3 | O3 | HO3 | 137.8° | 61.4° |
| C3 | C4 | O4 | H4 | 120.2° | 123.7° |
| C3 | C4 | O4 | HO4 | 11.2° | 67.6° |
| H3 | C3 | O3 | HO3 | 100.1° | 61.7° |
| H3 | C3 | C4 | O4 | 99.7° | 87.8° |
| H3 | C3 | C4 | H4 | 21.7° | 36.0° |
| H4 | C4 | O4 | HO4 | 131.5° | 56.2° |
| H211 | C21 | H212 | H213 | 119.9° | 120.1° |
