XGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| S12 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.31Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| O20 | C19 | doub | 1.21Å | 1.24Å | |
| O21 | C19 | sing | 1.35Å | 1.31Å | |
| C19 | C18 | sing | 1.47Å | 1.48Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 120.8° | 119.8° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C2 | C1 | HC1B | 109.5° | 109.5° |
| C2 | C1 | HC1A | 109.5° | 109.4° |
| C2 | C1 | HC1C | 109.4° | 109.4° |
| C2 | C7 | C6 | 121.3° | 120.1° |
| C7 | C2 | C3 | 118.0° | 120.3° |
| C2 | C7 | HC7 | 119.4° | 119.9° |
| C7 | C6 | C5 | 120.8° | 119.9° |
| C6 | C7 | HC7 | 119.3° | 119.9° |
| C7 | C6 | HC6 | 119.6° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.2° |
| C2 | C3 | HC3 | 119.3° | 120.0° |
| C6 | C5 | C4 | 118.2° | 119.7° |
| C6 | C5 | C8 | 120.1° | 120.2° |
| C5 | C6 | HC6 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| C3 | C4 | HC4 | 119.8° | 120.1° |
| C4 | C3 | HC3 | 119.3° | 119.9° |
| C4 | C5 | C8 | 121.6° | 120.1° |
| C5 | C4 | HC4 | 119.8° | 120.1° |
| C5 | C8 | S12 | 121.1° | 125.3° |
| C5 | C8 | N9 | 124.8° | 125.3° |
| C8 | S12 | C11 | 89.5° | 90.0° |
| S12 | C8 | N9 | 114.1° | 109.4° |
| S12 | C11 | C10 | 111.0° | 108.2° |
| S12 | C11 | HC11 | 124.5° | 125.9° |
| C8 | N9 | C10 | 111.2° | 117.1° |
| C11 | C10 | N9 | 114.1° | 115.3° |
| C11 | C10 | C13 | 125.8° | 122.3° |
| C10 | C11 | HC11 | 124.5° | 125.9° |
| N9 | C10 | C13 | 119.5° | 122.3° |
| C10 | C13 | C14 | 119.3° | 120.2° |
| C10 | C13 | C18 | 121.3° | 120.2° |
| C14 | C13 | C18 | 119.4° | 119.6° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | HC14 | 119.9° | 120.0° |
| C13 | C18 | C19 | 118.1° | 120.2° |
| C13 | C18 | C17 | 120.0° | 119.6° |
| C14 | C15 | C16 | 120.4° | 120.5° |
| C15 | C14 | HC14 | 120.0° | 120.0° |
| C14 | C15 | HC15 | 119.8° | 119.7° |
| O20 | C19 | O21 | 124.2° | 120.0° |
| O20 | C19 | C18 | 121.1° | 120.1° |
| O21 | C19 | C18 | 114.4° | 120.0° |
| C19 | O21 | H1 | 109.5° | 117.0° |
| C19 | C18 | C17 | 121.7° | 120.2° |
| C18 | C17 | C16 | 119.7° | 119.9° |
| C18 | C17 | HC17 | 120.1° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.4° |
| C15 | C16 | HC16 | 119.8° | 119.8° |
| C16 | C15 | HC15 | 119.8° | 119.8° |
| C17 | C16 | HC16 | 119.8° | 119.7° |
| C16 | C17 | HC17 | 120.1° | 120.0° |
| HC1B | C1 | HC1A | 109.4° | 109.5° |
| HC1B | C1 | HC1C | 109.4° | 109.6° |
| HC1A | C1 | HC1C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | C3 | 176.8° | 179.7° |
| C1 | C2 | C7 | C6 | 175.5° | 179.9° |
| C1 | C2 | C3 | C4 | 175.5° | 179.7° |
| C1 | C2 | C7 | HC7 | 4.5° | 0.0° |
| C2 | C1 | HC1B | HC1A | 120.0° | 119.9° |
| C2 | C1 | HC1B | HC1C | 120.0° | 120.0° |
| C2 | C1 | HC1A | HC1C | 120.0° | 119.9° |
| C1 | C2 | C3 | HC3 | 4.4° | 0.4° |
| C2 | C7 | C6 | HC7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.2° |
| C7 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C7 | C6 | HC6 | 179.7° | 180.0° |
| C7 | C2 | C1 | HC1B | 88.4° | 90.0° |
| C7 | C2 | C1 | HC1A | 151.6° | 150.0° |
| C7 | C2 | C1 | HC1C | 31.6° | 30.1° |
| C7 | C2 | C3 | HC3 | 178.8° | 180.0° |
| C6 | C7 | C2 | C3 | 1.3° | 0.3° |
| C7 | C6 | C5 | HC6 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.8° | 0.0° |
| C7 | C6 | C5 | C8 | 176.5° | 180.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | HC4 | 179.8° | 180.0° |
| C3 | C2 | C7 | HC7 | 178.6° | 179.7° |
| C3 | C2 | C1 | HC1B | 88.3° | 89.7° |
| C3 | C2 | C1 | HC1A | 31.6° | 30.3° |
| C3 | C2 | C1 | HC1C | 151.7° | 150.2° |
| C6 | C5 | C4 | C3 | 0.9° | 0.3° |
| C6 | C5 | C4 | C8 | 175.6° | 180.0° |
| C6 | C5 | C8 | S12 | 13.3° | 0.2° |
| C6 | C5 | C8 | N9 | 166.9° | 180.0° |
| C6 | C5 | C4 | HC4 | 179.1° | 179.9° |
| C5 | C6 | C7 | HC7 | 179.7° | 179.8° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C8 | 176.5° | 179.8° |
| C4 | C5 | C8 | S12 | 171.1° | 179.8° |
| C4 | C5 | C8 | N9 | 8.6° | 0.0° |
| C4 | C5 | C6 | HC6 | 179.1° | 179.8° |
| C5 | C4 | C3 | HC3 | 179.9° | 179.7° |
| C5 | C8 | S12 | N9 | 179.8° | 179.8° |
| C5 | C8 | S12 | C11 | 179.0° | 179.9° |
| C5 | C8 | N9 | C10 | 178.2° | 180.0° |
| C8 | C5 | C4 | HC4 | 3.5° | 0.1° |
| C8 | C5 | C6 | HC6 | 3.5° | 0.2° |
| C8 | S12 | C11 | C10 | 0.1° | 0.3° |
| S12 | C8 | N9 | C10 | 2.0° | 0.2° |
| C8 | S12 | C11 | HC11 | 179.9° | 179.9° |
| C11 | S12 | C8 | N9 | 1.2° | 0.3° |
| S12 | C11 | C10 | HC11 | 180.0° | 179.8° |
| S12 | C11 | C10 | N9 | 1.0° | 0.2° |
| S12 | C11 | C10 | C13 | 170.1° | 179.8° |
| C8 | N9 | C10 | C11 | 2.0° | 0.0° |
| C8 | N9 | C10 | C13 | 169.8° | 180.0° |
| C11 | C10 | N9 | C13 | 171.8° | 180.0° |
| C11 | C10 | C13 | C14 | 63.4° | 58.1° |
| C11 | C10 | C13 | C18 | 115.0° | 122.2° |
| N9 | C10 | C13 | C14 | 125.8° | 121.9° |
| N9 | C10 | C13 | C18 | 55.7° | 57.8° |
| N9 | C10 | C11 | HC11 | 179.0° | 180.0° |
| C10 | C13 | C14 | C18 | 178.4° | 179.7° |
| C10 | C13 | C14 | C15 | 179.7° | 179.7° |
| C10 | C13 | C18 | C19 | 6.4° | 0.3° |
| C10 | C13 | C18 | C17 | 179.2° | 179.7° |
| C13 | C10 | C11 | HC11 | 9.9° | 0.1° |
| C10 | C13 | C14 | HC14 | 0.3° | 0.3° |
| C13 | C14 | C15 | HC14 | 180.0° | 180.0° |
| C14 | C13 | C18 | C19 | 172.1° | 180.0° |
| C14 | C13 | C18 | C17 | 2.4° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | HC15 | 179.7° | 180.0° |
| C18 | C13 | C14 | C15 | 1.2° | 0.0° |
| C13 | C18 | C19 | O20 | 66.9° | 6.0° |
| C13 | C18 | C19 | O21 | 107.5° | 174.0° |
| C13 | C18 | C19 | C17 | 174.4° | 180.0° |
| C13 | C18 | C17 | C16 | 2.1° | 0.0° |
| C18 | C13 | C14 | HC14 | 178.7° | 180.0° |
| C13 | C18 | C17 | HC17 | 177.9° | 180.0° |
| C14 | C15 | C16 | HC15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | HC16 | 179.3° | 180.0° |
| O20 | C19 | O21 | C18 | 174.2° | 179.9° |
| O20 | C19 | C18 | C17 | 107.4° | 173.9° |
| O20 | C19 | O21 | H1 | 0.0° | 0.1° |
| O21 | C19 | C18 | C17 | 78.1° | 6.0° |
| C19 | C18 | C17 | C16 | 172.2° | 180.0° |
| C19 | C18 | C17 | HC17 | 7.8° | 0.0° |
| C18 | C19 | O21 | H1 | 174.2° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | HC17 | 180.0° | 180.0° |
| C18 | C17 | C16 | HC16 | 179.5° | 180.0° |
| C15 | C16 | C17 | HC16 | 180.0° | 180.0° |
| C16 | C15 | C14 | HC14 | 179.7° | 180.0° |
| C15 | C16 | C17 | HC17 | 179.5° | 180.0° |
| C17 | C16 | C15 | HC15 | 179.3° | 180.0° |
| HC4 | C4 | C3 | HC3 | 0.2° | 0.1° |
| HC7 | C7 | C6 | HC6 | 0.3° | 0.0° |
| HC16 | C16 | C15 | HC15 | 0.7° | 0.0° |
| HC16 | C16 | C17 | HC17 | 0.5° | 0.0° |
| HC1B | C1 | HC1A | HC1C | 120.0° | 120.1° |
| HC14 | C14 | C15 | HC15 | 0.3° | 0.0° |
