X66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| O8 | C7 | sing | 1.36Å | 1.39Å | |
| C7 | C6 | doub | 1.40Å | 1.47Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.25Å | |
| C11 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.39Å | Aromatic |
| N14 | C5 | doub | 1.33Å | 1.38Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.38Å | 1.29Å | |
| C15 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| N4 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.29Å | |
| N3 | H1N3 | sing | 0.97Å | 1.00Å | |
| N3 | H2N3 | sing | 0.97Å | 1.00Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | H116 | sing | 0.97Å | 1.00Å | |
| N16 | H216 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C7 | 121.3° | 120.1° |
| C9 | C10 | C11 | 120.8° | 120.3° |
| C10 | C9 | H9 | 119.3° | 120.0° |
| C9 | C10 | H10 | 119.6° | 119.8° |
| C9 | C7 | O8 | 119.1° | 120.0° |
| C9 | C7 | C6 | 119.6° | 119.9° |
| C7 | C9 | H9 | 119.4° | 120.0° |
| C10 | C11 | O12 | 118.2° | 119.9° |
| C10 | C11 | C13 | 119.1° | 120.1° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| O8 | C7 | C6 | 121.3° | 120.1° |
| C7 | O8 | HO8 | 109.5° | 114.0° |
| C7 | C6 | C13 | 117.3° | 119.7° |
| C7 | C6 | C5 | 123.3° | 120.2° |
| O12 | C11 | C13 | 122.7° | 120.0° |
| C11 | O12 | HO12 | 109.5° | 114.0° |
| C11 | C13 | C6 | 121.9° | 119.9° |
| C11 | C13 | H13 | 119.0° | 120.1° |
| C13 | C6 | C5 | 119.4° | 120.1° |
| C6 | C13 | H13 | 119.0° | 120.0° |
| C6 | C5 | N14 | 121.4° | 120.0° |
| C6 | C5 | N4 | 120.8° | 120.1° |
| C5 | N14 | C15 | 121.6° | 120.0° |
| N14 | C5 | N4 | 117.7° | 120.0° |
| N14 | C15 | N16 | 119.9° | 120.0° |
| N14 | C15 | N1 | 119.6° | 120.0° |
| C5 | N4 | C2 | 121.3° | 120.0° |
| N16 | C15 | N1 | 120.4° | 120.0° |
| C15 | N16 | H116 | 109.5° | 120.0° |
| C15 | N16 | H216 | 109.5° | 120.0° |
| C15 | N1 | C2 | 120.1° | 120.1° |
| N4 | C2 | N1 | 119.6° | 120.0° |
| N4 | C2 | N3 | 120.1° | 120.0° |
| N1 | C2 | N3 | 120.3° | 120.0° |
| C2 | N3 | H1N3 | 109.5° | 120.0° |
| C2 | N3 | H2N3 | 109.4° | 120.0° |
| H1N3 | N3 | H2N3 | 109.5° | 119.9° |
| H116 | N16 | H216 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C7 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C7 | O8 | 180.0° | 180.0° |
| C10 | C9 | C7 | C6 | 0.1° | 0.0° |
| C9 | C10 | C11 | O12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C13 | 0.2° | 0.1° |
| C7 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C7 | O8 | C6 | 179.9° | 180.0° |
| C9 | C7 | C6 | C13 | 0.1° | 0.0° |
| C9 | C7 | C6 | C5 | 179.7° | 179.8° |
| C9 | C7 | O8 | HO8 | 180.0° | 90.0° |
| C7 | C9 | C10 | H10 | 180.0° | 180.0° |
| C10 | C11 | O12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C13 | C6 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | O12 | HO12 | 180.0° | 90.0° |
| C10 | C11 | C13 | H13 | 179.9° | 179.7° |
| O8 | C7 | C6 | C13 | 180.0° | 180.0° |
| O8 | C7 | C6 | C5 | 0.2° | 0.3° |
| O8 | C7 | C9 | H9 | 0.0° | 0.1° |
| C7 | C6 | C13 | C11 | 0.0° | 0.0° |
| C7 | C6 | C13 | C5 | 179.8° | 179.8° |
| C7 | C6 | C5 | N14 | 0.0° | 0.3° |
| C7 | C6 | C5 | N4 | 179.7° | 179.8° |
| C6 | C7 | O8 | HO8 | 0.1° | 90.0° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| C7 | C6 | C13 | H13 | 180.0° | 179.7° |
| O12 | C11 | C13 | C6 | 179.9° | 180.0° |
| O12 | C11 | C10 | H10 | 0.1° | 0.1° |
| O12 | C11 | C13 | H13 | 0.1° | 0.3° |
| C11 | C13 | C6 | H13 | 180.0° | 179.7° |
| C11 | C13 | C6 | C5 | 179.8° | 179.8° |
| C13 | C11 | C10 | H10 | 179.8° | 180.0° |
| C13 | C11 | O12 | HO12 | 0.1° | 89.9° |
| C13 | C6 | C5 | N14 | 179.8° | 180.0° |
| C13 | C6 | C5 | N4 | 0.0° | 0.0° |
| C6 | C5 | N14 | N4 | 179.7° | 180.0° |
| C6 | C5 | N14 | C15 | 179.8° | 180.0° |
| C6 | C5 | N4 | C2 | 179.8° | 180.0° |
| C5 | C6 | C13 | H13 | 0.2° | 0.1° |
| C5 | N14 | C15 | N16 | 179.9° | 180.0° |
| C5 | N14 | C15 | N1 | 0.1° | 0.0° |
| N14 | C5 | N4 | C2 | 0.1° | 0.1° |
| C15 | N14 | C5 | N4 | 0.1° | 0.0° |
| N14 | C15 | N16 | N1 | 179.9° | 180.0° |
| N14 | C15 | N1 | C2 | 0.0° | 0.0° |
| N14 | C15 | N16 | H116 | 0.0° | 0.0° |
| N14 | C15 | N16 | H216 | 120.0° | 180.0° |
| C5 | N4 | C2 | N1 | 0.0° | 0.1° |
| C5 | N4 | C2 | N3 | 180.0° | 180.0° |
| N16 | C15 | N1 | C2 | 179.9° | 180.0° |
| C15 | N16 | H116 | H216 | 120.0° | 179.9° |
| C15 | N1 | C2 | N4 | 0.0° | 0.1° |
| C15 | N1 | C2 | N3 | 180.0° | 180.0° |
| N1 | C15 | N16 | H116 | 179.8° | 180.0° |
| N1 | C15 | N16 | H216 | 59.9° | 0.1° |
| N4 | C2 | N1 | N3 | 180.0° | 179.9° |
| N4 | C2 | N3 | H1N3 | 0.0° | 179.9° |
| N4 | C2 | N3 | H2N3 | 120.0° | 0.0° |
| N1 | C2 | N3 | H1N3 | 180.0° | 0.0° |
| N1 | C2 | N3 | H2N3 | 60.0° | 179.9° |
| C2 | N3 | H1N3 | H2N3 | 120.0° | 179.9° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
