BTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| O3 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| O5 | C1 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | N2 | sing | 1.46Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.42Å | |
| O1 | C11 | sing | 1.36Å | 1.41Å | |
| C7 | O7 | doub | 1.21Å | 1.21Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.51Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.26Å | |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.51Å | |
| C22 | O24 | sing | 1.35Å | 1.26Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O24 | H1A | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | O6 | 109.5° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | O5 | 110.1° | 109.4° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C5 | C4 | O4 | 110.0° | 109.5° |
| C5 | C4 | C3 | 108.1° | 109.1° |
| C4 | C5 | O5 | 108.8° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.5° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| O4 | C4 | C3 | 109.2° | 109.5° |
| O4 | C4 | H4 | 110.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.7° | 109.5° |
| C4 | C3 | C2 | 108.6° | 109.0° |
| C4 | C3 | H3 | 109.3° | 109.6° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C5 | O5 | C1 | 117.4° | 114.1° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| O3 | C3 | C2 | 109.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 110.7° | 109.6° |
| C3 | C2 | C1 | 111.0° | 109.2° |
| C3 | C2 | N2 | 109.6° | 109.6° |
| C3 | C2 | H2 | 108.8° | 109.6° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| O5 | C1 | C2 | 110.9° | 109.4° |
| O5 | C1 | O1 | 109.8° | 109.5° |
| O5 | C1 | H1 | 110.4° | 109.4° |
| C1 | C2 | N2 | 108.7° | 109.5° |
| C2 | C1 | O1 | 106.0° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C2 | N2 | C7 | 121.0° | 120.1° |
| N2 | C2 | H2 | 110.0° | 109.5° |
| C2 | N2 | HN2 | 119.5° | 119.9° |
| C1 | O1 | C11 | 116.7° | 117.0° |
| O1 | C1 | H1 | 110.5° | 109.6° |
| N2 | C7 | O7 | 120.8° | 120.0° |
| N2 | C7 | C8 | 120.0° | 120.0° |
| C7 | N2 | HN2 | 119.5° | 120.0° |
| O1 | C11 | C12 | 123.8° | 120.1° |
| O1 | C11 | C16 | 116.6° | 120.1° |
| O7 | C7 | C8 | 119.2° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | C16 | 119.7° | 119.8° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.3° |
| C12 | C13 | H131 | 119.9° | 119.9° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C11 | C16 | C17 | 118.3° | 120.2° |
| C11 | C16 | C15 | 120.5° | 119.7° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | H131 | 120.0° | 119.8° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C17 | C16 | C15 | 121.1° | 120.1° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | C25 | 119.6° | 120.1° |
| C16 | C15 | C14 | 119.8° | 119.9° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C14 | C15 | H151 | 120.1° | 120.1° |
| C15 | C14 | H141 | 120.0° | 119.8° |
| C18 | C17 | C25 | 120.0° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C17 | C18 | H181 | 120.0° | 119.9° |
| C17 | C25 | C21 | 120.2° | 119.7° |
| C17 | C25 | H251 | 119.9° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.3° |
| C19 | C18 | H181 | 120.1° | 119.9° |
| C18 | C19 | H191 | 120.0° | 119.8° |
| C25 | C21 | C20 | 119.9° | 119.8° |
| C25 | C21 | C22 | 119.9° | 120.1° |
| C21 | C25 | H251 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C20 | C19 | H191 | 120.0° | 119.9° |
| O23 | C22 | C21 | 120.0° | 120.0° |
| O23 | C22 | O24 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C21 | C20 | H201 | 120.0° | 119.9° |
| C21 | C22 | O24 | 120.0° | 120.0° |
| C22 | O24 | H1A | 109.5° | 117.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.1° |
| C6 | C5 | C4 | O5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H5 | 119.2° | 120.0° |
| C6 | C5 | C4 | O4 | 61.7° | 57.7° |
| C6 | C5 | C4 | C3 | 179.2° | 177.6° |
| C6 | C5 | O5 | H5 | 120.4° | 120.0° |
| C6 | C5 | O5 | C1 | 178.1° | 178.8° |
| C6 | C5 | C4 | H4 | 60.2° | 62.5° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | C4 | 92.7° | 175.0° |
| O6 | C6 | C5 | O5 | 27.0° | 65.1° |
| O6 | C6 | C5 | H5 | 148.1° | 54.9° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C4 | O4 | C3 | 118.5° | 119.7° |
| C5 | C4 | O4 | H4 | 121.0° | 120.2° |
| C5 | C4 | C3 | H4 | 119.0° | 119.9° |
| C4 | C5 | O5 | H5 | 119.5° | 120.0° |
| C5 | C4 | C3 | O3 | 179.6° | 176.9° |
| C5 | C4 | C3 | C2 | 61.1° | 57.0° |
| C4 | C5 | O5 | C1 | 57.9° | 61.2° |
| C5 | C4 | C3 | H3 | 58.0° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.1° |
| C4 | C5 | C6 | H61 | 147.3° | 55.0° |
| C4 | C5 | C6 | H62 | 27.3° | 65.0° |
| O4 | C4 | C3 | H4 | 121.4° | 120.2° |
| O4 | C4 | C5 | O5 | 58.8° | 62.3° |
| O4 | C4 | C3 | O3 | 60.8° | 57.0° |
| O4 | C4 | C3 | C2 | 58.5° | 62.9° |
| O4 | C4 | C3 | H3 | 177.6° | 177.2° |
| O4 | C4 | C5 | H5 | 179.1° | 177.7° |
| C3 | C4 | C5 | O5 | 60.3° | 57.6° |
| C4 | C3 | O3 | C2 | 118.8° | 119.5° |
| C4 | C3 | O3 | H3 | 120.8° | 120.3° |
| C4 | C3 | C2 | H3 | 119.2° | 119.9° |
| C4 | C3 | C2 | C1 | 56.1° | 57.0° |
| C4 | C3 | C2 | N2 | 176.2° | 176.9° |
| C4 | C3 | C2 | H2 | 63.6° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.5° |
| C3 | C4 | O4 | HO4 | 61.5° | 179.7° |
| C3 | C4 | C5 | H5 | 60.0° | 62.4° |
| C5 | O5 | C1 | C2 | 52.5° | 61.1° |
| C5 | O5 | C1 | O1 | 169.4° | 178.9° |
| O5 | C5 | C4 | H4 | 179.3° | 177.5° |
| O5 | C5 | C6 | H61 | 93.1° | 174.9° |
| O5 | C5 | C6 | H62 | 146.9° | 55.0° |
| C5 | O5 | C1 | H1 | 68.5° | 58.8° |
| O3 | C3 | C2 | H3 | 121.3° | 120.2° |
| O3 | C3 | C2 | C1 | 175.7° | 176.8° |
| O3 | C3 | C2 | N2 | 64.3° | 63.3° |
| O3 | C3 | C2 | H2 | 56.0° | 56.9° |
| O3 | C3 | C4 | H4 | 60.6° | 63.3° |
| C3 | C2 | C1 | O5 | 49.9° | 57.6° |
| C3 | C2 | C1 | N2 | 120.6° | 120.0° |
| C3 | C2 | C1 | H2 | 119.7° | 120.0° |
| C3 | C2 | N2 | H2 | 119.6° | 120.3° |
| C3 | C2 | C1 | O1 | 169.1° | 177.6° |
| C3 | C2 | N2 | C7 | 133.2° | 155.3° |
| C2 | C3 | O3 | HO3 | 61.1° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 176.8° |
| C3 | C2 | C1 | H1 | 72.0° | 62.3° |
| C3 | C2 | N2 | HN2 | 46.8° | 24.6° |
| O5 | C1 | C2 | O1 | 119.2° | 120.0° |
| O5 | C1 | C2 | H1 | 121.8° | 119.9° |
| O5 | C1 | C2 | N2 | 170.5° | 177.6° |
| O5 | C1 | O1 | H1 | 122.1° | 120.0° |
| O5 | C1 | O1 | C11 | 80.1° | 65.1° |
| O5 | C1 | C2 | H2 | 69.8° | 62.4° |
| C1 | O5 | C5 | H5 | 61.6° | 58.8° |
| C1 | C2 | N2 | H2 | 119.0° | 120.0° |
| C2 | C1 | O1 | H1 | 118.0° | 120.1° |
| C1 | C2 | N2 | C7 | 105.4° | 85.0° |
| C2 | C1 | O1 | C11 | 159.9° | 175.0° |
| C1 | C2 | C3 | H3 | 63.0° | 62.9° |
| C1 | C2 | N2 | HN2 | 74.6° | 95.1° |
| N2 | C2 | C1 | O1 | 70.3° | 62.5° |
| C2 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C2 | N2 | C7 | O7 | 0.0° | 0.1° |
| C2 | N2 | C7 | C8 | 179.9° | 180.0° |
| N2 | C2 | C3 | H3 | 57.0° | 57.0° |
| N2 | C2 | C1 | H1 | 48.6° | 57.6° |
| C1 | O1 | C11 | C12 | 3.5° | 0.8° |
| C1 | O1 | C11 | C16 | 176.3° | 180.0° |
| O1 | C1 | C2 | H2 | 49.4° | 57.6° |
| N2 | C7 | O7 | C8 | 179.9° | 180.0° |
| C7 | N2 | C2 | H2 | 13.6° | 35.0° |
| N2 | C7 | C8 | H81 | 179.9° | 90.0° |
| N2 | C7 | C8 | H82 | 60.0° | 30.0° |
| N2 | C7 | C8 | H83 | 59.9° | 150.0° |
| O1 | C11 | C12 | C16 | 179.9° | 179.2° |
| O1 | C11 | C12 | C13 | 179.8° | 179.7° |
| O1 | C11 | C16 | C17 | 0.0° | 0.0° |
| O1 | C11 | C16 | C15 | 179.7° | 180.0° |
| C11 | O1 | C1 | H1 | 41.9° | 54.9° |
| O1 | C11 | C12 | H121 | 0.2° | 0.2° |
| O7 | C7 | N2 | HN2 | 180.0° | 180.0° |
| O7 | C7 | C8 | H81 | 0.0° | 90.0° |
| O7 | C7 | C8 | H82 | 120.0° | 150.0° |
| O7 | C7 | C8 | H83 | 120.0° | 30.0° |
| C8 | C7 | N2 | HN2 | 0.1° | 0.1° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C17 | 179.9° | 179.2° |
| C12 | C11 | C16 | C15 | 0.2° | 0.7° |
| C11 | C12 | C13 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.4° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H141 | 179.9° | 179.7° |
| C11 | C16 | C17 | C15 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C17 | C18 | 100.1° | 50.0° |
| C11 | C16 | C17 | C25 | 79.0° | 129.7° |
| C11 | C16 | C15 | H151 | 179.7° | 179.4° |
| C16 | C11 | C12 | H121 | 179.9° | 179.5° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | H151 | 179.8° | 179.9° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 179.4° |
| C16 | C17 | C18 | C25 | 179.1° | 179.8° |
| C16 | C17 | C18 | C19 | 179.7° | 179.7° |
| C16 | C17 | C25 | C21 | 179.7° | 179.7° |
| C17 | C16 | C15 | H151 | 0.1° | 0.6° |
| C16 | C17 | C18 | H181 | 0.3° | 0.2° |
| C16 | C17 | C25 | H251 | 0.4° | 0.2° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 80.2° | 129.9° |
| C15 | C16 | C17 | C25 | 100.6° | 50.3° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C14 | C13 | H131 | 179.9° | 179.9° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C17 | C25 | C21 | 0.5° | 0.1° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H191 | 179.8° | 179.9° |
| C18 | C17 | C25 | H251 | 179.5° | 180.0° |
| C25 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C25 | C21 | H251 | 180.0° | 179.9° |
| C17 | C25 | C21 | C20 | 0.2° | 0.1° |
| C17 | C25 | C21 | C22 | 179.8° | 180.0° |
| C25 | C17 | C18 | H181 | 179.4° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C25 | C21 | C20 | C19 | 0.1° | 0.0° |
| C25 | C21 | C22 | O23 | 129.6° | 0.0° |
| C25 | C21 | C20 | C22 | 179.9° | 180.0° |
| C25 | C21 | C22 | O24 | 50.2° | 180.0° |
| C25 | C21 | C20 | H201 | 179.9° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| O23 | C22 | C21 | C20 | 50.4° | 180.0° |
| O23 | C22 | C21 | O24 | 179.8° | 180.0° |
| O23 | C22 | O24 | H1A | 0.0° | 0.0° |
| C20 | C21 | C22 | O24 | 129.9° | 0.0° |
| C21 | C20 | C19 | H191 | 179.9° | 179.9° |
| C20 | C21 | C25 | H251 | 179.8° | 180.0° |
| C22 | C21 | C20 | H201 | 0.1° | 0.0° |
| C21 | C22 | O24 | H1A | 179.8° | 180.0° |
| C22 | C21 | C25 | H251 | 0.1° | 0.0° |
| H131 | C13 | C12 | H121 | 0.0° | 0.3° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H151 | C15 | C14 | H141 | 0.2° | 0.0° |
| H201 | C20 | C19 | H191 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 177.3° | 177.1° |
| H2 | C2 | C1 | H1 | 168.4° | 177.7° |
| H2 | C2 | N2 | HN2 | 166.4° | 144.9° |
| HO3 | O3 | C3 | H3 | 59.2° | 59.8° |
| H3 | C3 | C4 | H4 | 61.0° | 57.0° |
| H4 | C4 | O4 | HO4 | 59.0° | 60.1° |
| H4 | C4 | C5 | H5 | 59.0° | 57.5° |
| H5 | C5 | C6 | H61 | 28.1° | 65.1° |
| H5 | C5 | C6 | H62 | 91.9° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 59.9° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
