OA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | C7 | sing | 1.52Å | 1.51Å | |
| C3 | C1 | sing | 1.47Å | 1.51Å | |
| C7 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C38 | sing | 1.53Å | 1.52Å | |
| C11 | C40 | sing | 1.53Å | 1.53Å | |
| C11 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C2 | sing | 1.50Å | 1.53Å | |
| C2 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C1 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | N10 | sing | 1.38Å | 1.35Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C3 | C7 | 120.1° | 121.2° |
| O8 | C3 | C1 | 122.4° | 121.2° |
| C7 | C3 | C1 | 117.5° | 117.5° |
| C3 | C7 | C11 | 108.4° | 107.4° |
| C3 | C7 | H71C | 109.8° | 109.9° |
| C3 | C7 | H72C | 110.1° | 109.9° |
| C3 | C1 | C2 | 119.0° | 120.3° |
| C3 | C1 | C4 | 122.6° | 120.8° |
| C7 | C11 | C38 | 110.6° | 109.5° |
| C7 | C11 | C40 | 108.6° | 109.5° |
| C7 | C11 | C5 | 109.9° | 109.5° |
| C11 | C7 | H71C | 109.8° | 109.9° |
| C11 | C7 | H72C | 110.1° | 109.8° |
| C38 | C11 | C40 | 107.2° | 109.5° |
| C38 | C11 | C5 | 109.7° | 109.5° |
| C11 | C38 | H381 | 109.5° | 109.5° |
| C11 | C38 | H382 | 109.5° | 109.5° |
| C11 | C38 | H383 | 109.5° | 109.5° |
| C40 | C11 | C5 | 110.9° | 109.5° |
| C11 | C40 | H401 | 109.5° | 109.5° |
| C11 | C40 | H402 | 109.5° | 109.5° |
| C11 | C40 | H403 | 109.5° | 109.5° |
| C11 | C5 | C2 | 115.0° | 111.1° |
| C11 | C5 | H51C | 107.7° | 109.1° |
| C11 | C5 | H52C | 106.4° | 109.1° |
| C5 | C2 | N6 | 120.0° | 119.9° |
| C5 | C2 | C1 | 121.2° | 121.6° |
| C2 | C5 | H51C | 107.7° | 109.2° |
| C2 | C5 | H52C | 106.4° | 109.2° |
| N6 | C2 | C1 | 118.8° | 118.4° |
| C2 | N6 | C12 | 122.1° | 121.2° |
| C2 | C1 | C4 | 118.3° | 118.9° |
| N6 | C12 | N9 | 119.9° | 122.6° |
| N6 | C12 | H12 | 120.1° | 118.7° |
| C12 | N9 | C4 | 120.4° | 120.6° |
| N9 | C12 | H12 | 120.0° | 118.7° |
| N9 | C4 | C1 | 120.6° | 118.3° |
| N9 | C4 | N10 | 119.8° | 120.8° |
| C1 | C4 | N10 | 119.7° | 120.9° |
| C4 | N10 | H101 | 109.5° | 120.0° |
| C4 | N10 | H102 | 109.5° | 119.9° |
| H71C | C7 | H72C | 108.7° | 109.9° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H381 | C38 | H383 | 109.5° | 109.4° |
| H382 | C38 | H383 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.4° |
| H51C | C5 | H52C | 113.9° | 109.1° |
| H101 | N10 | H102 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C3 | C7 | C1 | 179.6° | 179.7° |
| O8 | C3 | C7 | C11 | 132.2° | 137.6° |
| O8 | C3 | C1 | C2 | 162.8° | 168.4° |
| O8 | C3 | C1 | C4 | 17.6° | 10.6° |
| O8 | C3 | C7 | H71C | 12.2° | 18.1° |
| O8 | C3 | C7 | H72C | 107.4° | 102.9° |
| C3 | C7 | C11 | H71C | 120.0° | 119.5° |
| C3 | C7 | C11 | H72C | 120.4° | 119.5° |
| C3 | C7 | C11 | C38 | 178.0° | 176.2° |
| C3 | C7 | C11 | C40 | 60.6° | 56.2° |
| C3 | C7 | C11 | C5 | 60.8° | 63.8° |
| C7 | C3 | C1 | C2 | 16.8° | 11.9° |
| C7 | C3 | C1 | C4 | 162.8° | 169.1° |
| C3 | C7 | H71C | H72C | 120.5° | 121.1° |
| C1 | C3 | C7 | C11 | 47.4° | 42.7° |
| C3 | C1 | C2 | C5 | 0.3° | 0.9° |
| C3 | C1 | C2 | N6 | 179.6° | 179.4° |
| C3 | C1 | C2 | C4 | 179.6° | 179.1° |
| C3 | C1 | C4 | N9 | 179.5° | 179.5° |
| C3 | C1 | C4 | N10 | 0.2° | 0.9° |
| C1 | C3 | C7 | H71C | 167.4° | 162.2° |
| C1 | C3 | C7 | H72C | 73.0° | 76.7° |
| C7 | C11 | C38 | C40 | 118.2° | 120.0° |
| C7 | C11 | C38 | C5 | 121.4° | 120.0° |
| C7 | C11 | C40 | C5 | 120.8° | 120.0° |
| C7 | C11 | C5 | C2 | 46.2° | 54.3° |
| C11 | C7 | H71C | H72C | 120.4° | 121.0° |
| C7 | C11 | C38 | H381 | 160.9° | 60.0° |
| C7 | C11 | C38 | H382 | 79.1° | 180.0° |
| C7 | C11 | C38 | H383 | 40.9° | 60.0° |
| C7 | C11 | C40 | H401 | 125.8° | 60.0° |
| C7 | C11 | C40 | H402 | 5.8° | 179.9° |
| C7 | C11 | C40 | H403 | 114.2° | 60.0° |
| C7 | C11 | C5 | H51C | 166.1° | 174.7° |
| C7 | C11 | C5 | H52C | 71.4° | 66.2° |
| C38 | C11 | C40 | C5 | 119.7° | 120.0° |
| C38 | C11 | C5 | C2 | 168.0° | 174.3° |
| C38 | C11 | C7 | H71C | 58.0° | 56.6° |
| C38 | C11 | C7 | H72C | 61.6° | 64.4° |
| C11 | C38 | H381 | H382 | 120.0° | 120.0° |
| C11 | C38 | H381 | H383 | 120.0° | 120.0° |
| C11 | C38 | H382 | H383 | 120.0° | 120.1° |
| C38 | C11 | C40 | H401 | 114.7° | 60.0° |
| C38 | C11 | C40 | H402 | 125.3° | 60.0° |
| C38 | C11 | C40 | H403 | 5.3° | 180.0° |
| C38 | C11 | C5 | H51C | 72.1° | 65.3° |
| C38 | C11 | C5 | H52C | 50.4° | 53.8° |
| C40 | C11 | C5 | C2 | 73.9° | 65.7° |
| C40 | C11 | C7 | H71C | 59.4° | 63.4° |
| C40 | C11 | C7 | H72C | 179.0° | 175.6° |
| C40 | C11 | C38 | H381 | 80.9° | 180.0° |
| C40 | C11 | C38 | H382 | 39.1° | 60.1° |
| C40 | C11 | C38 | H383 | 159.1° | 60.0° |
| C11 | C40 | H401 | H402 | 120.0° | 120.0° |
| C11 | C40 | H401 | H403 | 120.0° | 120.0° |
| C11 | C40 | H402 | H403 | 120.0° | 120.0° |
| C40 | C11 | C5 | H51C | 46.1° | 54.7° |
| C40 | C11 | C5 | H52C | 168.6° | 173.8° |
| C11 | C5 | C2 | H51C | 120.0° | 120.4° |
| C11 | C5 | C2 | H52C | 117.5° | 120.4° |
| C11 | C5 | C2 | N6 | 164.9° | 157.7° |
| C11 | C5 | C2 | C1 | 15.2° | 22.6° |
| C5 | C11 | C7 | H71C | 179.2° | 176.6° |
| C5 | C11 | C7 | H72C | 59.6° | 55.6° |
| C5 | C11 | C38 | H381 | 39.5° | 60.0° |
| C5 | C11 | C38 | H382 | 159.5° | 60.0° |
| C5 | C11 | C38 | H383 | 80.5° | 180.0° |
| C5 | C11 | C40 | H401 | 5.0° | 180.0° |
| C5 | C11 | C40 | H402 | 115.0° | 60.0° |
| C5 | C11 | C40 | H403 | 125.0° | 60.0° |
| C11 | C5 | H51C | H52C | 117.7° | 119.1° |
| C5 | C2 | N6 | C1 | 179.9° | 179.7° |
| C5 | C2 | N6 | C12 | 179.8° | 179.8° |
| C5 | C2 | C1 | C4 | 179.9° | 180.0° |
| C2 | C5 | H51C | H52C | 117.8° | 119.2° |
| C2 | N6 | C12 | N9 | 0.0° | 0.0° |
| N6 | C2 | C1 | C4 | 0.0° | 0.3° |
| N6 | C2 | C5 | H51C | 44.9° | 37.3° |
| N6 | C2 | C5 | H52C | 77.5° | 81.9° |
| C2 | N6 | C12 | H12 | 180.0° | 179.9° |
| C1 | C2 | N6 | C12 | 0.1° | 0.1° |
| C2 | C1 | C4 | N9 | 0.1° | 0.4° |
| C2 | C1 | C4 | N10 | 179.8° | 180.0° |
| C1 | C2 | C5 | H51C | 135.2° | 143.0° |
| C1 | C2 | C5 | H52C | 102.3° | 97.8° |
| N6 | C12 | N9 | H12 | 180.0° | 179.9° |
| N6 | C12 | N9 | C4 | 0.0° | 0.1° |
| C12 | N9 | C4 | C1 | 0.1° | 0.3° |
| C12 | N9 | C4 | N10 | 179.8° | 179.9° |
| N9 | C4 | C1 | N10 | 179.7° | 179.6° |
| C4 | N9 | C12 | H12 | 179.9° | 179.8° |
| N9 | C4 | N10 | H101 | 162.9° | 10.3° |
| N9 | C4 | N10 | H102 | 42.9° | 169.8° |
| C1 | C4 | N10 | H101 | 17.4° | 170.1° |
| C1 | C4 | N10 | H102 | 137.4° | 9.8° |
| C4 | N10 | H101 | H102 | 120.0° | 179.9° |
| H381 | C38 | H382 | H383 | 120.0° | 120.0° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
