D64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | N6 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.37Å | |
| N4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | N14 | sing | 1.33Å | 1.33Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | CAP | sing | 1.49Å | 1.49Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | CAC | sing | 1.51Å | 1.51Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N7 | H7N1 | sing | 1.00Å | 1.00Å | |
| N7 | H7N2 | sing | 1.00Å | 1.00Å | |
| N14 | H141 | sing | 1.00Å | 1.00Å | |
| N14 | H142 | sing | 1.00Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| CAC | HAC1 | sing | 1.10Å | 1.10Å | |
| CAC | HAC2 | sing | 1.10Å | 1.10Å | |
| CAC | HAC3 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 119.8° | 119.8° |
| C2 | C1 | C8 | 120.3° | 120.3° |
| C1 | C2 | C3 | 119.3° | 119.3° |
| C1 | C2 | C13 | 119.5° | 119.5° |
| N6 | C1 | C8 | 119.9° | 119.9° |
| C1 | N6 | C5 | 120.0° | 120.0° |
| C1 | C8 | C9 | 120.0° | 120.0° |
| C1 | C8 | H8 | 120.0° | 120.0° |
| C3 | C2 | C13 | 121.2° | 121.2° |
| C2 | C3 | N4 | 118.3° | 118.3° |
| C2 | C3 | N7 | 121.7° | 121.7° |
| C2 | C13 | C12 | 120.8° | 120.8° |
| C2 | C13 | H13 | 119.6° | 119.6° |
| N4 | C3 | N7 | 120.0° | 120.0° |
| C3 | N4 | C5 | 121.4° | 121.4° |
| C3 | N7 | H7N1 | 109.5° | 109.5° |
| C3 | N7 | H7N2 | 109.5° | 109.5° |
| N4 | C5 | N6 | 121.2° | 121.2° |
| N4 | C5 | N14 | 119.0° | 119.0° |
| N6 | C5 | N14 | 119.8° | 119.8° |
| C5 | N14 | H141 | 109.5° | 109.5° |
| C5 | N14 | H142 | 109.4° | 109.4° |
| C8 | C9 | C12 | 120.1° | 120.1° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C9 | C12 | C13 | 119.3° | 119.3° |
| C9 | C12 | CAP | 121.3° | 121.3° |
| C12 | C9 | H9 | 120.0° | 120.0° |
| C13 | C12 | CAP | 119.4° | 119.4° |
| C12 | C13 | H13 | 119.6° | 119.6° |
| C12 | CAP | C23 | 116.9° | 116.9° |
| C12 | CAP | C25 | 124.2° | 124.2° |
| C23 | C22 | C27 | 119.3° | 119.3° |
| C22 | C23 | CAP | 120.8° | 120.8° |
| C23 | C22 | H22 | 120.3° | 120.3° |
| C22 | C23 | H23 | 119.6° | 119.6° |
| C22 | C27 | C26 | 120.7° | 120.7° |
| C22 | C27 | CAC | 120.3° | 120.3° |
| C27 | C22 | H22 | 120.3° | 120.3° |
| C23 | CAP | C25 | 118.9° | 118.9° |
| CAP | C23 | H23 | 119.6° | 119.6° |
| C26 | C25 | CAP | 120.8° | 120.8° |
| C25 | C26 | C27 | 119.4° | 119.4° |
| C26 | C25 | H25 | 119.6° | 119.6° |
| C25 | C26 | H26 | 120.3° | 120.3° |
| CAP | C25 | H25 | 119.6° | 119.6° |
| C26 | C27 | CAC | 119.0° | 119.0° |
| C27 | C26 | H26 | 120.3° | 120.3° |
| C27 | CAC | HAC1 | 109.5° | 109.5° |
| C27 | CAC | HAC2 | 109.5° | 109.4° |
| C27 | CAC | HAC3 | 109.4° | 109.4° |
| H7N1 | N7 | H7N2 | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 109.5° |
| HAC1 | CAC | HAC2 | 109.4° | 109.5° |
| HAC1 | CAC | HAC3 | 109.5° | 109.5° |
| HAC2 | CAC | HAC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 179.1° | 179.1° |
| C1 | C2 | C3 | C13 | 179.8° | 179.8° |
| C1 | C2 | C3 | N4 | 1.3° | 1.3° |
| C1 | C2 | C3 | N7 | 179.4° | 179.4° |
| C2 | C1 | N6 | C5 | 0.6° | 0.6° |
| C2 | C1 | C8 | C9 | 0.0° | 0.0° |
| C1 | C2 | C13 | C12 | 0.1° | 0.1° |
| C2 | C1 | C8 | H8 | 180.0° | 180.0° |
| C1 | C2 | C13 | H13 | 179.9° | 179.9° |
| N6 | C1 | C2 | C3 | 0.9° | 0.9° |
| N6 | C1 | C2 | C13 | 179.2° | 179.2° |
| C1 | N6 | C5 | N4 | 0.7° | 0.7° |
| C1 | N6 | C5 | N14 | 179.7° | 179.7° |
| N6 | C1 | C8 | C9 | 179.1° | 179.1° |
| N6 | C1 | C8 | H8 | 0.9° | 0.9° |
| C8 | C1 | C2 | C3 | 180.0° | 180.0° |
| C8 | C1 | C2 | C13 | 0.1° | 0.1° |
| C8 | C1 | N6 | C5 | 179.7° | 179.7° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 0.4° | 0.4° |
| C1 | C8 | C9 | H9 | 179.5° | 179.5° |
| C2 | C3 | N4 | N7 | 179.4° | 179.4° |
| C2 | C3 | N4 | C5 | 1.3° | 1.3° |
| C3 | C2 | C13 | C12 | 179.7° | 179.7° |
| C3 | C2 | C13 | H13 | 0.3° | 0.3° |
| C2 | C3 | N7 | H7N1 | 107.2° | 107.2° |
| C2 | C3 | N7 | H7N2 | 132.8° | 132.8° |
| C13 | C2 | C3 | N4 | 178.9° | 178.9° |
| C13 | C2 | C3 | N7 | 0.4° | 0.4° |
| C2 | C13 | C12 | C9 | 0.5° | 0.5° |
| C2 | C13 | C12 | H13 | 180.0° | 180.0° |
| C2 | C13 | C12 | CAP | 178.7° | 178.7° |
| C3 | N4 | C5 | N6 | 1.0° | 1.0° |
| C3 | N4 | C5 | N14 | 179.4° | 179.4° |
| N4 | C3 | N7 | H7N1 | 72.2° | 72.2° |
| N4 | C3 | N7 | H7N2 | 47.8° | 47.8° |
| N7 | C3 | N4 | C5 | 179.3° | 179.3° |
| C3 | N7 | H7N1 | H7N2 | 120.0° | 120.0° |
| N4 | C5 | N6 | N14 | 179.6° | 179.6° |
| N4 | C5 | N14 | H141 | 112.9° | 112.9° |
| N4 | C5 | N14 | H142 | 7.1° | 7.1° |
| N6 | C5 | N14 | H141 | 67.5° | 67.5° |
| N6 | C5 | N14 | H142 | 172.5° | 172.5° |
| C5 | N14 | H141 | H142 | 120.0° | 120.0° |
| C8 | C9 | C12 | H9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 0.7° | 0.7° |
| C8 | C9 | C12 | CAP | 178.8° | 178.8° |
| C9 | C12 | C13 | CAP | 178.2° | 178.2° |
| C9 | C12 | CAP | C23 | 91.7° | 91.7° |
| C9 | C12 | CAP | C25 | 88.8° | 88.8° |
| C12 | C9 | C8 | H8 | 179.6° | 179.6° |
| C9 | C12 | C13 | H13 | 179.5° | 179.5° |
| C13 | C12 | CAP | C23 | 86.5° | 86.5° |
| C13 | C12 | CAP | C25 | 93.1° | 93.1° |
| C13 | C12 | C9 | H9 | 179.3° | 179.3° |
| C12 | CAP | C23 | C22 | 179.6° | 179.6° |
| C12 | CAP | C23 | C25 | 179.6° | 179.6° |
| C12 | CAP | C25 | C26 | 179.2° | 179.2° |
| CAP | C12 | C13 | H13 | 1.3° | 1.3° |
| CAP | C12 | C9 | H9 | 1.2° | 1.2° |
| C12 | CAP | C23 | H23 | 0.4° | 0.4° |
| C12 | CAP | C25 | H25 | 0.8° | 0.8° |
| C23 | C22 | C27 | H22 | 180.0° | 180.0° |
| C22 | C23 | CAP | H23 | 180.0° | 180.0° |
| C22 | C23 | CAP | C25 | 0.0° | 0.0° |
| C23 | C22 | C27 | C26 | 1.0° | 1.0° |
| C23 | C22 | C27 | CAC | 179.3° | 179.3° |
| C27 | C22 | C23 | CAP | 0.7° | 0.7° |
| C22 | C27 | C26 | C25 | 0.7° | 0.7° |
| C22 | C27 | C26 | CAC | 178.3° | 178.3° |
| C27 | C22 | C23 | H23 | 179.3° | 179.3° |
| C22 | C27 | C26 | H26 | 179.3° | 179.3° |
| C22 | C27 | CAC | HAC1 | 16.9° | 16.9° |
| C22 | C27 | CAC | HAC2 | 136.9° | 136.9° |
| C22 | C27 | CAC | HAC3 | 103.1° | 103.1° |
| C23 | CAP | C25 | C26 | 0.4° | 0.4° |
| CAP | C23 | C22 | H22 | 179.3° | 179.3° |
| C23 | CAP | C25 | H25 | 179.6° | 179.6° |
| C26 | C25 | CAP | H25 | 180.0° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | CAC | 179.0° | 179.0° |
| CAP | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | CAP | C23 | H23 | 180.0° | 180.0° |
| CAP | C25 | C26 | H26 | 180.0° | 180.0° |
| C26 | C27 | C22 | H22 | 179.0° | 179.0° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C26 | C27 | CAC | HAC1 | 164.8° | 164.8° |
| C26 | C27 | CAC | HAC2 | 44.8° | 44.8° |
| C26 | C27 | CAC | HAC3 | 75.2° | 75.2° |
| CAC | C27 | C22 | H22 | 0.7° | 0.7° |
| CAC | C27 | C26 | H26 | 1.0° | 1.0° |
| C27 | CAC | HAC1 | HAC2 | 120.0° | 120.0° |
| C27 | CAC | HAC1 | HAC3 | 120.0° | 120.0° |
| C27 | CAC | HAC2 | HAC3 | 120.0° | 119.9° |
| H8 | C8 | C9 | H9 | 0.4° | 0.4° |
| H22 | C22 | C23 | H23 | 0.7° | 0.7° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| HAC1 | CAC | HAC2 | HAC3 | 120.0° | 120.0° |
