XGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C6 | O7 | sing | 1.43Å | 1.45Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| N13 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.47Å | |
| C15 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | N18 | sing | 1.32Å | 1.39Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.73Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.31Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.47Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| O27 | C25 | doub | 1.22Å | 1.31Å | |
| O26 | C25 | sing | 1.35Å | 1.23Å | |
| C25 | C24 | sing | 1.47Å | 1.49Å | |
| C24 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H34 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H41 | sing | 1.08Å | 1.08Å | |
| C15 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C3 | 59.9° | 60.0° |
| C5 | C4 | C3 | 59.8° | 60.0° |
| C5 | C4 | H34 | 120.1° | 117.5° |
| C5 | C4 | H33 | 120.0° | 117.5° |
| C4 | C5 | H35 | 120.0° | 117.5° |
| C4 | C5 | H36 | 120.0° | 117.5° |
| C5 | C3 | C4 | 60.3° | 60.0° |
| C5 | C3 | C2 | 118.4° | 117.5° |
| C5 | C3 | C6 | 118.0° | 117.5° |
| C3 | C5 | H35 | 120.0° | 117.5° |
| C3 | C5 | H36 | 120.0° | 117.5° |
| C4 | C3 | C2 | 118.7° | 117.5° |
| C4 | C3 | C6 | 118.2° | 117.5° |
| C3 | C4 | H34 | 120.0° | 117.5° |
| C3 | C4 | H33 | 120.0° | 117.5° |
| C2 | C3 | C6 | 113.4° | 115.5° |
| C3 | C2 | C1 | 115.9° | 109.5° |
| C3 | C2 | H31 | 107.8° | 109.4° |
| C3 | C2 | H32 | 107.8° | 109.5° |
| C3 | C6 | O7 | 108.8° | 109.5° |
| C3 | C6 | H37 | 109.6° | 109.5° |
| C3 | C6 | H38 | 109.6° | 109.4° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.4° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C1 | C2 | H31 | 107.9° | 109.4° |
| C1 | C2 | H32 | 107.9° | 109.5° |
| C6 | O7 | C8 | 118.4° | 117.0° |
| O7 | C6 | H37 | 109.6° | 109.5° |
| O7 | C6 | H38 | 109.6° | 109.5° |
| O7 | C8 | N13 | 119.6° | 119.6° |
| O7 | C8 | C9 | 115.8° | 119.6° |
| C8 | N13 | C12 | 117.0° | 121.8° |
| N13 | C8 | C9 | 124.4° | 120.9° |
| N13 | C12 | C11 | 124.0° | 120.7° |
| N13 | C12 | H41 | 118.0° | 119.7° |
| C8 | C9 | C10 | 117.1° | 119.3° |
| C8 | C9 | H39 | 121.5° | 120.4° |
| C12 | C11 | C10 | 117.3° | 119.1° |
| C12 | C11 | C14 | 121.4° | 120.5° |
| C11 | C12 | H41 | 118.0° | 119.7° |
| C9 | C10 | C11 | 120.2° | 118.3° |
| C10 | C9 | H39 | 121.5° | 120.3° |
| C9 | C10 | H40 | 119.9° | 120.8° |
| C10 | C11 | C14 | 121.2° | 120.5° |
| C11 | C10 | H40 | 119.9° | 120.9° |
| C11 | C14 | C15 | 125.9° | 122.3° |
| C11 | C14 | N18 | 120.0° | 122.3° |
| C14 | C15 | S16 | 111.0° | 108.2° |
| C15 | C14 | N18 | 114.0° | 115.4° |
| C14 | C15 | H42 | 124.5° | 125.9° |
| C15 | S16 | C17 | 89.4° | 90.0° |
| S16 | C15 | H42 | 124.5° | 125.9° |
| C14 | N18 | C17 | 111.4° | 117.0° |
| S16 | C17 | N18 | 114.2° | 109.4° |
| S16 | C17 | C19 | 122.1° | 125.3° |
| N18 | C17 | C19 | 123.8° | 125.3° |
| C17 | C19 | C20 | 119.7° | 120.2° |
| C17 | C19 | C24 | 120.7° | 120.2° |
| C20 | C19 | C24 | 119.5° | 119.6° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H43 | 120.0° | 119.9° |
| C19 | C24 | C25 | 121.7° | 120.3° |
| C19 | C24 | C23 | 119.4° | 119.5° |
| C20 | C21 | C22 | 120.4° | 120.5° |
| C21 | C20 | H43 | 119.9° | 120.0° |
| C20 | C21 | H44 | 119.8° | 119.7° |
| O27 | C25 | O26 | 123.6° | 120.0° |
| O27 | C25 | C24 | 114.8° | 120.0° |
| O26 | C25 | C24 | 121.6° | 120.0° |
| C25 | O26 | H1 | 109.5° | 117.0° |
| C25 | C24 | C23 | 118.7° | 120.2° |
| C24 | C23 | C22 | 120.1° | 120.0° |
| C24 | C23 | H46 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.5° |
| C22 | C21 | H44 | 119.8° | 119.8° |
| C21 | C22 | H45 | 119.8° | 119.8° |
| C23 | C22 | H45 | 119.8° | 119.8° |
| C22 | C23 | H46 | 120.0° | 120.0° |
| H34 | C4 | H33 | 109.4° | 115.5° |
| H37 | C6 | H38 | 109.5° | 109.4° |
| H28 | C1 | H30 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.4° | 109.5° |
| H30 | C1 | H29 | 109.5° | 109.4° |
| H31 | C2 | H32 | 109.4° | 109.4° |
| H35 | C5 | H36 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C3 | H35 | 109.4° | 107.5° |
| C4 | C5 | C3 | H36 | 109.4° | 107.5° |
| C5 | C4 | C3 | H34 | 109.5° | 107.5° |
| C5 | C4 | C3 | H33 | 109.4° | 107.5° |
| C4 | C5 | C3 | C2 | 108.7° | 107.5° |
| C4 | C5 | C3 | C6 | 108.2° | 107.5° |
| C5 | C4 | H34 | H33 | 144.8° | 145.6° |
| C4 | C5 | H35 | H36 | 144.8° | 145.8° |
| C5 | C3 | C2 | C6 | 144.7° | 145.8° |
| C5 | C3 | C2 | C1 | 79.4° | 128.6° |
| C5 | C3 | C6 | O7 | 133.1° | 106.8° |
| C5 | C3 | C6 | H37 | 13.2° | 133.1° |
| C5 | C3 | C6 | H38 | 107.0° | 13.2° |
| C5 | C3 | C2 | H31 | 41.5° | 8.7° |
| C5 | C3 | C2 | H32 | 159.7° | 111.3° |
| C3 | C5 | H35 | H36 | 144.8° | 145.7° |
| C4 | C3 | C2 | C6 | 145.6° | 145.6° |
| C4 | C3 | C2 | C1 | 149.1° | 60.0° |
| C4 | C3 | C6 | O7 | 63.7° | 175.4° |
| C3 | C4 | H34 | H33 | 144.8° | 145.7° |
| C4 | C3 | C6 | H37 | 56.2° | 64.5° |
| C4 | C3 | C6 | H38 | 176.4° | 55.4° |
| C4 | C3 | C2 | H31 | 28.2° | 60.0° |
| C4 | C3 | C2 | H32 | 89.9° | 179.9° |
| C3 | C2 | C1 | H31 | 120.9° | 119.9° |
| C3 | C2 | C1 | H32 | 120.9° | 120.1° |
| C2 | C3 | C6 | O7 | 82.1° | 39.0° |
| C2 | C3 | C4 | H34 | 1.3° | 145.0° |
| C2 | C3 | C4 | H33 | 142.4° | 0.0° |
| C2 | C3 | C6 | H37 | 158.0° | 81.1° |
| C2 | C3 | C6 | H38 | 37.8° | 159.0° |
| C3 | C2 | C1 | H28 | 180.0° | 55.9° |
| C3 | C2 | C1 | H30 | 60.0° | 64.0° |
| C3 | C2 | C1 | H29 | 60.0° | 176.0° |
| C3 | C2 | H31 | H32 | 117.1° | 120.0° |
| C2 | C3 | C5 | H35 | 141.9° | 145.0° |
| C2 | C3 | C5 | H36 | 0.7° | 0.0° |
| C6 | C3 | C2 | C1 | 65.3° | 85.6° |
| C3 | C6 | O7 | H37 | 119.9° | 120.0° |
| C3 | C6 | O7 | H38 | 119.9° | 120.0° |
| C3 | C6 | O7 | C8 | 167.6° | 180.0° |
| C6 | C3 | C4 | H34 | 142.6° | 0.0° |
| C6 | C3 | C4 | H33 | 1.5° | 145.0° |
| C3 | C6 | H37 | H38 | 120.3° | 119.9° |
| C6 | C3 | C2 | H31 | 173.8° | 154.4° |
| C6 | C3 | C2 | H32 | 55.7° | 34.5° |
| C6 | C3 | C5 | H35 | 1.2° | 0.0° |
| C6 | C3 | C5 | H36 | 142.3° | 145.0° |
| C2 | C1 | H28 | H30 | 120.0° | 119.9° |
| C2 | C1 | H28 | H29 | 120.0° | 120.1° |
| C2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C1 | C2 | H31 | H32 | 117.1° | 120.0° |
| C6 | O7 | C8 | N13 | 2.6° | 0.1° |
| C6 | O7 | C8 | C9 | 177.6° | 180.0° |
| O7 | C6 | H37 | H38 | 120.3° | 120.1° |
| O7 | C8 | N13 | C9 | 174.6° | 179.9° |
| O7 | C8 | N13 | C12 | 171.6° | 179.5° |
| O7 | C8 | C9 | C10 | 171.2° | 179.9° |
| C8 | O7 | C6 | H37 | 47.7° | 60.0° |
| C8 | O7 | C6 | H38 | 72.5° | 60.0° |
| O7 | C8 | C9 | H39 | 8.9° | 0.2° |
| C8 | N13 | C12 | C11 | 0.2° | 0.9° |
| N13 | C8 | C9 | C10 | 3.6° | 0.0° |
| N13 | C8 | C9 | H39 | 176.3° | 179.7° |
| C8 | N13 | C12 | H41 | 179.8° | 179.7° |
| C12 | N13 | C8 | C9 | 3.0° | 0.6° |
| N13 | C12 | C11 | H41 | 180.0° | 179.4° |
| N13 | C12 | C11 | C10 | 1.9° | 0.6° |
| N13 | C12 | C11 | C14 | 177.0° | 179.4° |
| C8 | C9 | C10 | H39 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 1.3° | 0.3° |
| C8 | C9 | C10 | H40 | 178.7° | 179.7° |
| C12 | C11 | C10 | C9 | 1.2° | 0.0° |
| C12 | C11 | C10 | C14 | 178.9° | 180.0° |
| C12 | C11 | C14 | C15 | 19.3° | 0.3° |
| C12 | C11 | C14 | N18 | 155.8° | 179.9° |
| C12 | C11 | C10 | H40 | 178.8° | 180.0° |
| C9 | C10 | C11 | H40 | 180.0° | 180.0° |
| C9 | C10 | C11 | C14 | 177.7° | 180.0° |
| C10 | C11 | C14 | C15 | 159.5° | 179.7° |
| C10 | C11 | C14 | N18 | 25.4° | 0.1° |
| C11 | C10 | C9 | H39 | 178.6° | 180.0° |
| C10 | C11 | C12 | H41 | 178.2° | 180.0° |
| C11 | C14 | C15 | N18 | 175.4° | 179.6° |
| C11 | C14 | C15 | S16 | 174.6° | 180.0° |
| C11 | C14 | N18 | C17 | 174.8° | 179.7° |
| C14 | C11 | C10 | H40 | 2.3° | 0.0° |
| C14 | C11 | C12 | H41 | 3.0° | 0.0° |
| C11 | C14 | C15 | H42 | 5.4° | 0.0° |
| C14 | C15 | S16 | H42 | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 0.4° | 0.0° |
| C15 | C14 | N18 | C17 | 0.9° | 0.6° |
| S16 | C15 | C14 | N18 | 0.8° | 0.3° |
| C15 | S16 | C17 | N18 | 0.1° | 0.3° |
| C15 | S16 | C17 | C19 | 178.2° | 180.0° |
| C14 | N18 | C17 | S16 | 0.6° | 0.6° |
| C14 | N18 | C17 | C19 | 177.7° | 179.7° |
| N18 | C14 | C15 | H42 | 179.2° | 179.7° |
| S16 | C17 | N18 | C19 | 178.3° | 179.7° |
| S16 | C17 | C19 | C20 | 59.9° | 58.0° |
| S16 | C17 | C19 | C24 | 116.3° | 122.1° |
| C17 | S16 | C15 | H42 | 179.6° | 180.0° |
| N18 | C17 | C19 | C20 | 122.0° | 122.4° |
| N18 | C17 | C19 | C24 | 61.8° | 57.6° |
| C17 | C19 | C20 | C24 | 176.2° | 180.0° |
| C17 | C19 | C20 | C21 | 175.9° | 180.0° |
| C17 | C19 | C24 | C25 | 0.8° | 0.0° |
| C17 | C19 | C24 | C23 | 176.8° | 179.5° |
| C17 | C19 | C20 | H43 | 4.1° | 0.3° |
| C19 | C20 | C21 | H43 | 180.0° | 179.7° |
| C20 | C19 | C24 | C25 | 175.4° | 180.0° |
| C20 | C19 | C24 | C23 | 0.6° | 0.5° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C19 | C20 | C21 | H44 | 179.4° | 179.7° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C24 | C25 | O27 | 98.5° | 6.9° |
| C19 | C24 | C25 | O26 | 79.4° | 173.0° |
| C19 | C24 | C25 | C23 | 176.1° | 179.5° |
| C19 | C24 | C23 | C22 | 1.2° | 0.8° |
| C24 | C19 | C20 | H43 | 179.7° | 179.7° |
| C19 | C24 | C23 | H46 | 178.8° | 179.7° |
| C20 | C21 | C22 | H44 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H45 | 180.0° | 180.0° |
| O27 | C25 | O26 | C24 | 177.8° | 179.9° |
| O27 | C25 | C24 | C23 | 85.4° | 173.6° |
| O27 | C25 | O26 | H1 | 0.0° | 0.1° |
| O26 | C25 | C24 | C23 | 96.6° | 6.5° |
| C25 | C24 | C23 | C22 | 174.9° | 179.8° |
| C25 | C24 | C23 | H46 | 5.1° | 0.2° |
| C24 | C25 | O26 | H1 | 177.8° | 180.0° |
| C24 | C23 | C22 | C21 | 0.9° | 0.5° |
| C24 | C23 | C22 | H46 | 180.0° | 179.5° |
| C24 | C23 | C22 | H45 | 179.1° | 179.5° |
| C21 | C22 | C23 | H45 | 180.0° | 179.9° |
| C22 | C21 | C20 | H43 | 179.4° | 180.0° |
| C21 | C22 | C23 | H46 | 179.1° | 180.0° |
| C23 | C22 | C21 | H44 | 180.0° | 180.0° |
| H34 | C4 | C5 | H35 | 141.1° | 0.1° |
| H34 | C4 | C5 | H36 | 0.0° | 145.0° |
| H33 | C4 | C5 | H35 | 0.0° | 145.0° |
| H33 | C4 | C5 | H36 | 141.2° | 0.1° |
| H39 | C9 | C10 | H40 | 1.4° | 0.0° |
| H43 | C20 | C21 | H44 | 0.6° | 0.0° |
| H44 | C21 | C22 | H45 | 0.0° | 0.0° |
| H28 | C1 | H30 | H29 | 120.0° | 120.1° |
| H28 | C1 | C2 | H31 | 59.0° | 64.0° |
| H28 | C1 | C2 | H32 | 59.1° | 176.0° |
| H30 | C1 | C2 | H31 | 179.1° | 176.0° |
| H30 | C1 | C2 | H32 | 60.9° | 56.0° |
| H29 | C1 | C2 | H31 | 60.9° | 56.1° |
| H29 | C1 | C2 | H32 | 179.1° | 63.9° |
| H45 | C22 | C23 | H46 | 0.9° | 0.1° |
