XX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | C28 | sing | 1.38Å | 1.44Å | Aromatic |
| C7A | C01 | sing | 1.51Å | 1.56Å | |
| C7A | C5A | sing | 1.51Å | 1.53Å | |
| C01 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C28 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C5A | C6A | doub | 1.38Å | 1.41Å | Aromatic |
| C5A | C4A | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6A | N1A | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| N4A | C4A | sing | 1.38Å | 1.44Å | |
| C4A | N3A | doub | 1.33Å | 1.39Å | Aromatic |
| N1A | C2A | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | O01 | sing | 1.43Å | 1.48Å | |
| N3A | C2A | sing | 1.32Å | 1.32Å | Aromatic |
| C2A | CM2 | sing | 1.51Å | 1.53Å | |
| CM2 | H1 | sing | 1.09Å | 1.10Å | |
| CM2 | H2 | sing | 1.09Å | 1.10Å | |
| CM2 | H3 | sing | 1.09Å | 1.10Å | |
| N4A | H4 | sing | 0.97Å | 1.00Å | |
| N4A | H5 | sing | 0.97Å | 1.00Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C7A | H11 | sing | 1.09Å | 1.10Å | |
| C7A | H12 | sing | 1.09Å | 1.10Å | |
| C6A | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C2 | C01 | 120.1° | 120.0° |
| C2 | C30 | C28 | 119.8° | 120.0° |
| C30 | C2 | H9 | 120.0° | 120.0° |
| C2 | C30 | H15 | 120.1° | 120.0° |
| C2 | C01 | C7A | 116.6° | 120.0° |
| C2 | C01 | C4 | 120.5° | 120.0° |
| C01 | C2 | H9 | 119.9° | 120.0° |
| C30 | C28 | C5 | 120.5° | 120.0° |
| C30 | C28 | H14 | 119.8° | 120.0° |
| C28 | C30 | H15 | 120.1° | 120.0° |
| C01 | C7A | C5A | 116.2° | 109.5° |
| C7A | C01 | C4 | 122.9° | 120.0° |
| C01 | C7A | H11 | 107.8° | 109.5° |
| C01 | C7A | H12 | 107.7° | 109.5° |
| C7A | C5A | C6A | 119.9° | 120.8° |
| C7A | C5A | C4A | 123.4° | 120.8° |
| C5A | C7A | H11 | 107.8° | 109.4° |
| C5A | C7A | H12 | 107.8° | 109.4° |
| C01 | C4 | C5 | 118.1° | 120.0° |
| C01 | C4 | H10 | 121.0° | 120.1° |
| C28 | C5 | C4 | 120.9° | 120.0° |
| C28 | C5 | C6 | 116.7° | 120.0° |
| C5 | C28 | H14 | 119.7° | 120.0° |
| C6A | C5A | C4A | 116.7° | 118.3° |
| C5A | C6A | N1A | 119.4° | 119.2° |
| C5A | C6A | H13 | 120.3° | 120.4° |
| C5A | C4A | N4A | 120.4° | 120.5° |
| C5A | C4A | N3A | 120.2° | 118.9° |
| C4 | C5 | C6 | 122.4° | 120.0° |
| C5 | C4 | H10 | 120.9° | 120.0° |
| C6A | N1A | C2A | 121.7° | 121.0° |
| N1A | C6A | H13 | 120.3° | 120.4° |
| C5 | C6 | O01 | 112.0° | 109.5° |
| C5 | C6 | H7 | 108.9° | 109.5° |
| C5 | C6 | H8 | 108.8° | 109.5° |
| N4A | C4A | N3A | 119.3° | 120.6° |
| C4A | N4A | H4 | 109.5° | 120.0° |
| C4A | N4A | H5 | 109.4° | 120.1° |
| C4A | N3A | C2A | 120.1° | 120.7° |
| N1A | C2A | N3A | 121.8° | 121.9° |
| N1A | C2A | CM2 | 118.5° | 119.1° |
| C6 | O01 | H6 | 109.5° | 114.1° |
| O01 | C6 | H7 | 108.8° | 109.5° |
| O01 | C6 | H8 | 108.9° | 109.5° |
| N3A | C2A | CM2 | 119.8° | 119.0° |
| C2A | CM2 | H1 | 109.5° | 109.4° |
| C2A | CM2 | H2 | 109.5° | 109.5° |
| C2A | CM2 | H3 | 109.5° | 109.4° |
| H1 | CM2 | H2 | 109.5° | 109.5° |
| H1 | CM2 | H3 | 109.5° | 109.4° |
| H2 | CM2 | H3 | 109.5° | 109.5° |
| H4 | N4A | H5 | 109.5° | 120.0° |
| H7 | C6 | H8 | 109.4° | 109.4° |
| H11 | C7A | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C2 | C01 | H9 | 180.0° | 179.7° |
| C2 | C30 | C28 | H15 | 180.0° | 180.0° |
| C30 | C2 | C01 | C7A | 179.6° | 179.9° |
| C30 | C2 | C01 | C4 | 1.8° | 0.0° |
| C2 | C30 | C28 | C5 | 0.7° | 0.0° |
| C2 | C30 | C28 | H14 | 179.2° | 180.0° |
| C01 | C2 | C30 | C28 | 1.8° | 0.0° |
| C2 | C01 | C7A | C4 | 178.6° | 179.9° |
| C2 | C01 | C7A | C5A | 177.4° | 90.0° |
| C2 | C01 | C4 | C5 | 0.8° | 0.1° |
| C2 | C01 | C4 | H10 | 179.2° | 180.0° |
| C2 | C01 | C7A | H11 | 56.4° | 150.0° |
| C2 | C01 | C7A | H12 | 61.7° | 29.9° |
| C01 | C2 | C30 | H15 | 178.2° | 179.9° |
| C30 | C28 | C5 | H14 | 180.0° | 180.0° |
| C30 | C28 | C5 | C4 | 0.2° | 0.1° |
| C30 | C28 | C5 | C6 | 179.1° | 180.0° |
| C28 | C30 | C2 | H9 | 178.2° | 179.7° |
| C01 | C7A | C5A | H11 | 121.0° | 120.0° |
| C01 | C7A | C5A | H12 | 121.0° | 120.0° |
| C01 | C7A | C5A | C6A | 111.1° | 95.0° |
| C01 | C7A | C5A | C4A | 70.3° | 84.5° |
| C7A | C01 | C4 | C5 | 179.3° | 180.0° |
| C7A | C01 | C2 | H9 | 0.4° | 0.4° |
| C7A | C01 | C4 | H10 | 0.7° | 0.1° |
| C01 | C7A | H11 | H12 | 116.9° | 120.1° |
| C5A | C7A | C01 | C4 | 1.2° | 90.1° |
| C7A | C5A | C6A | C4A | 178.7° | 179.5° |
| C7A | C5A | C6A | N1A | 179.8° | 180.0° |
| C7A | C5A | C4A | N4A | 0.7° | 0.3° |
| C7A | C5A | C4A | N3A | 178.9° | 180.0° |
| C5A | C7A | H11 | H12 | 117.0° | 119.9° |
| C7A | C5A | C6A | H13 | 0.3° | 0.2° |
| C01 | C4 | C5 | C28 | 0.2° | 0.1° |
| C01 | C4 | C5 | H10 | 180.0° | 180.0° |
| C01 | C4 | C5 | C6 | 179.0° | 180.0° |
| C4 | C01 | C2 | H9 | 178.2° | 179.7° |
| C4 | C01 | C7A | H11 | 122.1° | 29.9° |
| C4 | C01 | C7A | H12 | 119.8° | 150.0° |
| C28 | C5 | C4 | C6 | 178.8° | 179.9° |
| C28 | C5 | C6 | O01 | 159.3° | 90.1° |
| C28 | C5 | C6 | H7 | 38.9° | 149.9° |
| C28 | C5 | C6 | H8 | 80.3° | 30.0° |
| C28 | C5 | C4 | H10 | 179.8° | 180.0° |
| C5 | C28 | C30 | H15 | 179.2° | 179.9° |
| C5A | C6A | N1A | H13 | 180.0° | 179.8° |
| C6A | C5A | C4A | N4A | 179.4° | 179.7° |
| C6A | C5A | C4A | N3A | 0.3° | 0.5° |
| C5A | C6A | N1A | C2A | 2.1° | 0.2° |
| C6A | C5A | C7A | H11 | 128.0° | 145.0° |
| C6A | C5A | C7A | H12 | 9.9° | 25.0° |
| C4A | C5A | C6A | N1A | 1.6° | 0.5° |
| C5A | C4A | N4A | N3A | 179.7° | 179.7° |
| C5A | C4A | N3A | C2A | 0.6° | 0.2° |
| C5A | C4A | N4A | H4 | 179.7° | 179.6° |
| C5A | C4A | N4A | H5 | 60.3° | 0.2° |
| C4A | C5A | C7A | H11 | 50.6° | 35.5° |
| C4A | C5A | C7A | H12 | 168.7° | 155.5° |
| C4A | C5A | C6A | H13 | 178.4° | 179.7° |
| C4 | C5 | C6 | O01 | 19.6° | 90.0° |
| C4 | C5 | C6 | H7 | 139.9° | 30.0° |
| C4 | C5 | C6 | H8 | 100.8° | 149.9° |
| C4 | C5 | C28 | H14 | 179.8° | 179.9° |
| C6A | N1A | C2A | N3A | 1.2° | 0.1° |
| C6A | N1A | C2A | CM2 | 178.7° | 180.0° |
| C5 | C6 | O01 | H7 | 120.4° | 120.0° |
| C5 | C6 | O01 | H8 | 120.4° | 120.0° |
| C5 | C6 | O01 | H6 | 180.0° | 180.0° |
| C5 | C6 | H7 | H8 | 118.8° | 120.0° |
| C6 | C5 | C4 | H10 | 1.0° | 0.1° |
| C6 | C5 | C28 | H14 | 0.9° | 0.0° |
| N4A | C4A | N3A | C2A | 179.7° | 180.0° |
| C4A | N4A | H4 | H5 | 120.0° | 179.9° |
| C4A | N3A | C2A | N1A | 0.2° | 0.1° |
| C4A | N3A | C2A | CM2 | 180.0° | 180.0° |
| N3A | C4A | N4A | H4 | 0.0° | 0.1° |
| N3A | C4A | N4A | H5 | 120.0° | 180.0° |
| N1A | C2A | N3A | CM2 | 179.9° | 179.9° |
| N1A | C2A | CM2 | H1 | 0.0° | 90.1° |
| N1A | C2A | CM2 | H2 | 120.0° | 29.9° |
| N1A | C2A | CM2 | H3 | 120.0° | 150.0° |
| C2A | N1A | C6A | H13 | 177.9° | 180.0° |
| O01 | C6 | H7 | H8 | 118.9° | 120.0° |
| N3A | C2A | CM2 | H1 | 179.9° | 90.0° |
| N3A | C2A | CM2 | H2 | 60.2° | 150.0° |
| N3A | C2A | CM2 | H3 | 59.9° | 29.9° |
| C2A | CM2 | H1 | H2 | 120.0° | 120.0° |
| C2A | CM2 | H1 | H3 | 120.0° | 119.9° |
| C2A | CM2 | H2 | H3 | 120.0° | 120.0° |
| H1 | CM2 | H2 | H3 | 120.0° | 120.0° |
| H6 | O01 | C6 | H7 | 59.6° | 60.0° |
| H6 | O01 | C6 | H8 | 59.6° | 60.0° |
| H9 | C2 | C30 | H15 | 1.8° | 0.3° |
| H14 | C28 | C30 | H15 | 0.8° | 0.1° |
