XG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.36Å | 1.38Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | CL13 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | N16 | doub | 1.31Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.42Å | Aromatic |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| N17 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O1 | C14 | 118.7° | 117.0° |
| O1 | C6 | C5 | 122.5° | 120.0° |
| O1 | C6 | C7 | 115.3° | 120.0° |
| O1 | C14 | C15 | 108.1° | 109.5° |
| O1 | C14 | H35 | 109.8° | 109.5° |
| O1 | C14 | H34 | 109.8° | 109.4° |
| C3 | C2 | C7 | 120.2° | 120.0° |
| C2 | C3 | C4 | 123.8° | 120.1° |
| C2 | C3 | CL13 | 117.7° | 119.9° |
| C3 | C2 | H20 | 119.9° | 120.0° |
| C2 | C7 | C6 | 116.3° | 120.0° |
| C2 | C7 | C8 | 120.3° | 120.0° |
| C7 | C2 | H20 | 119.9° | 120.0° |
| C4 | C3 | CL13 | 118.5° | 120.0° |
| C3 | C4 | C5 | 117.2° | 120.1° |
| C3 | C4 | C12 | 121.5° | 120.0° |
| C5 | C4 | C12 | 121.3° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H21 | 119.9° | 120.0° |
| C4 | C12 | H31 | 109.5° | 109.5° |
| C4 | C12 | H32 | 109.5° | 109.4° |
| C4 | C12 | H33 | 109.4° | 109.5° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C6 | C5 | H21 | 119.9° | 120.1° |
| C6 | C7 | C8 | 123.4° | 120.0° |
| C7 | C8 | C9 | 112.1° | 109.5° |
| C7 | C8 | C10 | 110.0° | 109.5° |
| C7 | C8 | C11 | 107.5° | 109.5° |
| C9 | C8 | C10 | 107.9° | 109.5° |
| C9 | C8 | C11 | 103.3° | 109.4° |
| C8 | C9 | H24 | 109.5° | 109.4° |
| C8 | C9 | H22 | 109.5° | 109.5° |
| C8 | C9 | H23 | 109.4° | 109.4° |
| C10 | C8 | C11 | 115.9° | 109.5° |
| C8 | C10 | H27 | 109.5° | 109.5° |
| C8 | C10 | H25 | 109.5° | 109.5° |
| C8 | C10 | H26 | 109.5° | 109.4° |
| C8 | C11 | H28 | 109.5° | 109.5° |
| C8 | C11 | H30 | 109.5° | 109.5° |
| C8 | C11 | H29 | 109.5° | 109.5° |
| C14 | C15 | N16 | 119.5° | 125.9° |
| C14 | C15 | C19 | 130.8° | 125.9° |
| C15 | C14 | H35 | 109.8° | 109.5° |
| C15 | C14 | H34 | 109.8° | 109.5° |
| N16 | C15 | C19 | 109.6° | 108.2° |
| C15 | N16 | N17 | 105.1° | 108.2° |
| C15 | C19 | C18 | 106.1° | 107.9° |
| C15 | C19 | H38 | 127.0° | 126.0° |
| N16 | N17 | C18 | 113.0° | 107.9° |
| N16 | N17 | H36 | 123.5° | 126.0° |
| N17 | C18 | C19 | 106.2° | 107.8° |
| N17 | C18 | H37 | 126.9° | 126.1° |
| C18 | N17 | H36 | 123.5° | 126.0° |
| C19 | C18 | H37 | 126.9° | 126.1° |
| C18 | C19 | H38 | 127.0° | 126.1° |
| H27 | C10 | H25 | 109.5° | 109.5° |
| H27 | C10 | H26 | 109.4° | 109.5° |
| H25 | C10 | H26 | 109.5° | 109.5° |
| H28 | C11 | H30 | 109.5° | 109.5° |
| H28 | C11 | H29 | 109.5° | 109.5° |
| H30 | C11 | H29 | 109.5° | 109.5° |
| H24 | C9 | H22 | 109.4° | 109.5° |
| H24 | C9 | H23 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
| H31 | C12 | H32 | 109.5° | 109.5° |
| H31 | C12 | H33 | 109.5° | 109.5° |
| H32 | C12 | H33 | 109.5° | 109.5° |
| H35 | C14 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C2 | 180.0° | 180.0° |
| O1 | C6 | C5 | C4 | 179.7° | 180.0° |
| O1 | C6 | C5 | C7 | 179.7° | 180.0° |
| O1 | C6 | C7 | C8 | 1.5° | 0.0° |
| C6 | O1 | C14 | C15 | 159.9° | 180.0° |
| O1 | C6 | C5 | H21 | 0.3° | 0.0° |
| C6 | O1 | C14 | H35 | 80.3° | 59.9° |
| C6 | O1 | C14 | H34 | 40.1° | 60.0° |
| C14 | O1 | C6 | C5 | 2.5° | 0.0° |
| C14 | O1 | C6 | C7 | 177.8° | 180.0° |
| O1 | C14 | C15 | H35 | 119.8° | 120.0° |
| O1 | C14 | C15 | H34 | 119.8° | 120.0° |
| O1 | C14 | C15 | N16 | 120.3° | 180.0° |
| O1 | C14 | C15 | C19 | 58.0° | 0.3° |
| O1 | C14 | H35 | H34 | 120.6° | 119.9° |
| C3 | C2 | C7 | H20 | 180.0° | 179.7° |
| C2 | C3 | C4 | CL13 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C12 | 178.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C3 | C2 | C7 | C8 | 178.3° | 180.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C7 | C2 | C3 | CL13 | 179.4° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C2 | C7 | C6 | C8 | 178.6° | 180.0° |
| C2 | C7 | C8 | C9 | 106.1° | 0.0° |
| C2 | C7 | C8 | C10 | 133.8° | 120.0° |
| C2 | C7 | C8 | C11 | 6.7° | 120.0° |
| C3 | C4 | C5 | C12 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H20 | 179.9° | 179.7° |
| C3 | C4 | C5 | H21 | 179.8° | 180.0° |
| C3 | C4 | C12 | H31 | 90.5° | 90.0° |
| C3 | C4 | C12 | H32 | 149.5° | 150.0° |
| C3 | C4 | C12 | H33 | 29.5° | 30.0° |
| CL13 | C3 | C4 | C5 | 179.6° | 180.0° |
| CL13 | C3 | C4 | C12 | 0.6° | 0.1° |
| CL13 | C3 | C2 | H20 | 0.6° | 0.4° |
| C4 | C5 | C6 | H21 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C12 | H31 | 90.5° | 90.0° |
| C5 | C4 | C12 | H32 | 29.5° | 30.0° |
| C5 | C4 | C12 | H33 | 149.5° | 150.0° |
| C12 | C4 | C5 | C6 | 178.9° | 180.0° |
| C12 | C4 | C5 | H21 | 1.1° | 0.1° |
| C4 | C12 | H31 | H32 | 120.0° | 120.0° |
| C4 | C12 | H31 | H33 | 120.0° | 120.0° |
| C4 | C12 | H32 | H33 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C6 | C7 | C8 | C9 | 72.4° | 180.0° |
| C6 | C7 | C8 | C10 | 47.7° | 60.0° |
| C6 | C7 | C8 | C11 | 174.8° | 60.0° |
| C6 | C7 | C2 | H20 | 179.6° | 179.7° |
| C7 | C6 | C5 | H21 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 121.3° | 120.0° |
| C7 | C8 | C9 | C11 | 115.4° | 120.0° |
| C7 | C8 | C10 | C11 | 122.2° | 120.0° |
| C7 | C8 | C10 | H27 | 180.0° | 60.0° |
| C7 | C8 | C10 | H25 | 60.0° | 180.0° |
| C7 | C8 | C10 | H26 | 60.0° | 60.0° |
| C7 | C8 | C11 | H28 | 180.0° | 60.0° |
| C7 | C8 | C11 | H30 | 60.0° | 180.0° |
| C7 | C8 | C11 | H29 | 60.0° | 60.1° |
| C8 | C7 | C2 | H20 | 1.8° | 0.3° |
| C7 | C8 | C9 | H24 | 180.0° | 60.0° |
| C7 | C8 | C9 | H22 | 60.0° | 180.0° |
| C7 | C8 | C9 | H23 | 60.0° | 60.0° |
| C9 | C8 | C10 | C11 | 115.2° | 120.0° |
| C9 | C8 | C10 | H27 | 57.4° | 180.0° |
| C9 | C8 | C10 | H25 | 62.6° | 60.0° |
| C9 | C8 | C10 | H26 | 177.4° | 60.0° |
| C9 | C8 | C11 | H28 | 61.3° | 60.0° |
| C9 | C8 | C11 | H30 | 178.7° | 60.0° |
| C9 | C8 | C11 | H29 | 58.7° | 179.9° |
| C8 | C9 | H24 | H22 | 120.0° | 120.0° |
| C8 | C9 | H24 | H23 | 120.0° | 119.9° |
| C8 | C9 | H22 | H23 | 120.0° | 120.0° |
| C8 | C10 | H27 | H25 | 120.0° | 120.0° |
| C8 | C10 | H27 | H26 | 120.0° | 120.0° |
| C8 | C10 | H25 | H26 | 120.0° | 120.0° |
| C10 | C8 | C11 | H28 | 56.5° | 180.0° |
| C10 | C8 | C11 | H30 | 63.5° | 60.0° |
| C10 | C8 | C11 | H29 | 176.5° | 60.0° |
| C10 | C8 | C9 | H24 | 58.8° | 60.0° |
| C10 | C8 | C9 | H22 | 178.7° | 60.0° |
| C10 | C8 | C9 | H23 | 61.2° | 180.0° |
| C11 | C8 | C10 | H27 | 57.8° | 60.0° |
| C11 | C8 | C10 | H25 | 177.8° | 60.0° |
| C11 | C8 | C10 | H26 | 62.2° | 180.0° |
| C8 | C11 | H28 | H30 | 120.0° | 120.0° |
| C8 | C11 | H28 | H29 | 120.0° | 120.0° |
| C8 | C11 | H30 | H29 | 120.0° | 120.0° |
| C11 | C8 | C9 | H24 | 64.5° | 180.0° |
| C11 | C8 | C9 | H22 | 55.4° | 60.0° |
| C11 | C8 | C9 | H23 | 175.5° | 60.0° |
| C14 | C15 | N16 | C19 | 178.7° | 179.7° |
| C14 | C15 | N16 | N17 | 179.6° | 179.7° |
| C14 | C15 | C19 | C18 | 180.0° | 179.7° |
| C14 | C15 | C19 | H38 | 0.0° | 0.2° |
| C15 | C14 | H35 | H34 | 120.7° | 120.0° |
| C15 | N16 | N17 | C18 | 1.3° | 0.0° |
| N16 | C15 | C19 | C18 | 1.5° | 0.0° |
| N16 | C15 | C19 | H38 | 178.4° | 180.0° |
| N16 | C15 | C14 | H35 | 0.6° | 60.0° |
| N16 | C15 | C14 | H34 | 119.9° | 60.0° |
| C15 | N16 | N17 | H36 | 178.7° | 180.0° |
| C19 | C15 | N16 | N17 | 1.7° | 0.0° |
| C15 | C19 | C18 | N17 | 0.7° | 0.0° |
| C15 | C19 | C18 | H38 | 180.0° | 180.0° |
| C15 | C19 | C18 | H37 | 179.3° | 179.9° |
| C19 | C15 | C14 | H35 | 177.8° | 119.7° |
| C19 | C15 | C14 | H34 | 61.7° | 120.3° |
| N16 | N17 | C18 | H36 | 180.0° | 180.0° |
| N16 | N17 | C18 | C19 | 0.4° | 0.0° |
| N16 | N17 | C18 | H37 | 179.6° | 179.9° |
| N17 | C18 | C19 | H37 | 180.0° | 179.9° |
| N17 | C18 | C19 | H38 | 179.3° | 180.0° |
| C19 | C18 | N17 | H36 | 179.6° | 180.0° |
| H27 | C10 | H25 | H26 | 120.0° | 120.0° |
| H28 | C11 | H30 | H29 | 120.0° | 120.0° |
| H37 | C18 | C19 | H38 | 0.7° | 0.0° |
| H37 | C18 | N17 | H36 | 0.3° | 0.1° |
| H24 | C9 | H22 | H23 | 120.0° | 120.1° |
| H31 | C12 | H32 | H33 | 120.0° | 120.0° |
