OA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | N6 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.42Å | 1.42Å | Aromatic |
| C2 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.35Å | |
| N4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.35Å | |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | CAP | sing | 1.48Å | 1.49Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | H71N | sing | 0.97Å | 1.00Å | |
| N7 | H72N | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 121.5° | 118.7° |
| C2 | C1 | C8 | 121.9° | 119.6° |
| C1 | C2 | C3 | 115.9° | 118.3° |
| C1 | C2 | C13 | 118.0° | 119.8° |
| N6 | C1 | C8 | 116.6° | 121.7° |
| C1 | N6 | C5 | 120.5° | 120.5° |
| C1 | C8 | C9 | 119.7° | 119.9° |
| C1 | C8 | H8 | 120.2° | 120.1° |
| C3 | C2 | C13 | 126.0° | 121.9° |
| C2 | C3 | N4 | 120.1° | 118.3° |
| C2 | C3 | N7 | 127.3° | 120.9° |
| C2 | C13 | C12 | 119.4° | 119.3° |
| C2 | C13 | C10 | 121.9° | 120.3° |
| N4 | C3 | N7 | 112.6° | 120.8° |
| C3 | N4 | C5 | 121.3° | 121.4° |
| C3 | N7 | H71N | 109.5° | 120.0° |
| C3 | N7 | H72N | 109.4° | 120.0° |
| N4 | C5 | N6 | 120.6° | 122.8° |
| N4 | C5 | N14 | 119.8° | 118.6° |
| N6 | C5 | N14 | 119.6° | 118.6° |
| C5 | N14 | H141 | 109.5° | 120.0° |
| C5 | N14 | H142 | 109.5° | 120.0° |
| C8 | C9 | C12 | 120.5° | 120.9° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 119.8° | 119.5° |
| C9 | C12 | C13 | 120.5° | 120.5° |
| C9 | C12 | CAP | 115.1° | 119.8° |
| C12 | C9 | H9 | 119.7° | 119.6° |
| C13 | C12 | CAP | 124.4° | 119.7° |
| C12 | C13 | C10 | 118.7° | 120.4° |
| C12 | CAP | C23 | 123.1° | 120.2° |
| C12 | CAP | C25 | 117.4° | 120.1° |
| C13 | C10 | H101 | 109.5° | 109.4° |
| C13 | C10 | H102 | 109.4° | 109.5° |
| C13 | C10 | H103 | 109.5° | 109.5° |
| C27 | C26 | C25 | 119.5° | 120.1° |
| C26 | C27 | C22 | 120.2° | 120.3° |
| C27 | C26 | H26 | 120.3° | 119.9° |
| C26 | C27 | H27 | 119.9° | 119.9° |
| C26 | C25 | CAP | 120.7° | 119.8° |
| C25 | C26 | H26 | 120.3° | 119.9° |
| C26 | C25 | H25 | 119.7° | 120.1° |
| C27 | C22 | C23 | 120.4° | 120.1° |
| C22 | C27 | H27 | 119.9° | 119.9° |
| C27 | C22 | H22 | 119.8° | 119.9° |
| C22 | C23 | CAP | 119.7° | 119.9° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C23 | CAP | C25 | 119.5° | 119.7° |
| CAP | C23 | H23 | 120.1° | 120.0° |
| CAP | C25 | H25 | 119.7° | 120.0° |
| H71N | N7 | H72N | 109.5° | 119.9° |
| H141 | N14 | H142 | 109.4° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 179.4° | 179.8° |
| C1 | C2 | C3 | C13 | 179.6° | 179.9° |
| C1 | C2 | C3 | N4 | 1.1° | 0.1° |
| C1 | C2 | C3 | N7 | 179.6° | 180.0° |
| C2 | C1 | N6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C8 | C9 | 0.4° | 0.1° |
| C1 | C2 | C13 | C12 | 0.4° | 0.5° |
| C1 | C2 | C13 | C10 | 179.8° | 179.9° |
| C2 | C1 | C8 | H8 | 179.6° | 179.9° |
| N6 | C1 | C2 | C3 | 0.8° | 0.1° |
| N6 | C1 | C2 | C13 | 179.6° | 180.0° |
| C1 | N6 | C5 | N4 | 0.7° | 0.0° |
| C1 | N6 | C5 | N14 | 179.9° | 179.9° |
| N6 | C1 | C8 | C9 | 179.8° | 179.7° |
| N6 | C1 | C8 | H8 | 0.2° | 0.3° |
| C8 | C1 | C2 | C3 | 179.8° | 179.7° |
| C8 | C1 | C2 | C13 | 0.2° | 0.2° |
| C8 | C1 | N6 | C5 | 179.4° | 179.8° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 0.0° | 0.0° |
| C1 | C8 | C9 | H9 | 180.0° | 180.0° |
| C2 | C3 | N4 | N7 | 179.4° | 179.9° |
| C2 | C3 | N4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C13 | C12 | 179.2° | 179.4° |
| C3 | C2 | C13 | C10 | 0.6° | 0.0° |
| C2 | C3 | N7 | H71N | 67.6° | 137.5° |
| C2 | C3 | N7 | H72N | 52.4° | 42.4° |
| C13 | C2 | C3 | N4 | 179.3° | 180.0° |
| C13 | C2 | C3 | N7 | 0.0° | 0.1° |
| C2 | C13 | C12 | C9 | 0.7° | 0.5° |
| C2 | C13 | C12 | C10 | 179.8° | 179.4° |
| C2 | C13 | C12 | CAP | 179.0° | 179.8° |
| C2 | C13 | C10 | H101 | 58.3° | 82.6° |
| C2 | C13 | C10 | H102 | 178.3° | 157.5° |
| C2 | C13 | C10 | H103 | 61.7° | 37.5° |
| C3 | N4 | C5 | N6 | 0.3° | 0.0° |
| C3 | N4 | C5 | N14 | 179.7° | 180.0° |
| N4 | C3 | N7 | H71N | 111.7° | 42.6° |
| N4 | C3 | N7 | H72N | 128.3° | 137.5° |
| N7 | C3 | N4 | C5 | 180.0° | 179.9° |
| C3 | N7 | H71N | H72N | 120.0° | 179.9° |
| N4 | C5 | N6 | N14 | 179.4° | 179.9° |
| N4 | C5 | N14 | H141 | 118.9° | 0.1° |
| N4 | C5 | N14 | H142 | 121.1° | 180.0° |
| N6 | C5 | N14 | H141 | 60.5° | 180.0° |
| N6 | C5 | N14 | H142 | 59.5° | 0.1° |
| C5 | N14 | H141 | H142 | 120.0° | 180.0° |
| C8 | C9 | C12 | H9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 0.5° | 0.3° |
| C8 | C9 | C12 | CAP | 179.0° | 179.9° |
| C9 | C12 | C13 | CAP | 178.3° | 179.7° |
| C9 | C12 | C13 | C10 | 179.4° | 180.0° |
| C9 | C12 | CAP | C23 | 124.8° | 57.0° |
| C9 | C12 | CAP | C25 | 53.8° | 123.0° |
| C12 | C9 | C8 | H8 | 180.0° | 180.0° |
| C13 | C12 | CAP | C23 | 56.8° | 122.7° |
| C13 | C12 | CAP | C25 | 124.6° | 57.3° |
| C13 | C12 | C9 | H9 | 179.5° | 179.7° |
| C12 | C13 | C10 | H101 | 121.9° | 98.0° |
| C12 | C13 | C10 | H102 | 1.9° | 21.9° |
| C12 | C13 | C10 | H103 | 118.1° | 141.9° |
| CAP | C12 | C13 | C10 | 1.1° | 0.4° |
| C12 | CAP | C25 | C26 | 179.4° | 180.0° |
| C12 | CAP | C23 | C22 | 179.4° | 180.0° |
| C12 | CAP | C23 | C25 | 178.6° | 180.0° |
| CAP | C12 | C9 | H9 | 1.0° | 0.0° |
| C12 | CAP | C25 | H25 | 0.6° | 0.0° |
| C12 | CAP | C23 | H23 | 0.7° | 0.1° |
| C13 | C10 | H101 | H102 | 120.0° | 120.0° |
| C13 | C10 | H101 | H103 | 120.0° | 120.0° |
| C13 | C10 | H102 | H103 | 120.0° | 120.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C27 | C22 | H27 | 180.0° | 180.0° |
| C26 | C27 | C22 | C23 | 0.2° | 0.1° |
| C27 | C26 | C25 | CAP | 0.4° | 0.0° |
| C27 | C26 | C25 | H25 | 179.6° | 180.0° |
| C26 | C27 | C22 | H22 | 179.8° | 180.0° |
| C25 | C26 | C27 | C22 | 0.2° | 0.0° |
| C26 | C25 | CAP | C23 | 0.7° | 0.0° |
| C26 | C25 | CAP | H25 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| C27 | C22 | C23 | H22 | 180.0° | 179.9° |
| C27 | C22 | C23 | CAP | 0.5° | 0.1° |
| C22 | C27 | C26 | H26 | 179.8° | 179.8° |
| C27 | C22 | C23 | H23 | 179.5° | 180.0° |
| C22 | C23 | CAP | H23 | 180.0° | 179.9° |
| C22 | C23 | CAP | C25 | 0.8° | 0.1° |
| C23 | C22 | C27 | H27 | 179.8° | 180.0° |
| C23 | CAP | C25 | H25 | 179.3° | 180.0° |
| CAP | C23 | C22 | H22 | 179.5° | 180.0° |
| CAP | C25 | C26 | H26 | 179.6° | 179.7° |
| C25 | CAP | C23 | H23 | 179.2° | 179.9° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| H26 | C26 | C27 | H27 | 0.2° | 0.3° |
| H26 | C26 | C25 | H25 | 0.5° | 0.2° |
| H27 | C27 | C22 | H22 | 0.2° | 0.1° |
| H22 | C22 | C23 | H23 | 0.5° | 0.1° |
