PQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 0.00Å | 1.36Å | Aromatic |
| N1 | C1A | sing | 0.00Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.00Å | 1.02Å | |
| C2 | C2X | sing | 0.00Å | 1.40Å | |
| C2 | C3 | doub | 0.00Å | 1.37Å | Aromatic |
| C2X | O2A | doub | 0.00Å | 1.24Å | |
| C2X | O2B | sing | 0.00Å | 1.21Å | |
| O2B | HOB2 | sing | 0.00Å | 0.95Å | |
| C3 | C3A | sing | 0.00Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 0.00Å | 1.10Å | |
| C3A | C1A | doub | 0.00Å | 1.37Å | Aromatic |
| C3A | C4 | sing | 0.00Å | 1.38Å | |
| C1A | C9A | sing | 0.00Å | 1.43Å | Aromatic |
| C4 | O4 | doub | 0.00Å | 1.38Å | |
| C4 | C5 | sing | 0.00Å | 1.48Å | |
| C5 | O5 | doub | 0.00Å | 1.38Å | |
| C5 | C6A | sing | 0.00Å | 1.51Å | |
| C6A | N6 | doub | 0.00Å | 1.36Å | Aromatic |
| C6A | C9A | sing | 0.00Å | 1.41Å | Aromatic |
| N6 | C7 | sing | 0.00Å | 1.32Å | Aromatic |
| C7 | C7X | sing | 0.00Å | 1.42Å | |
| C7 | C8 | doub | 0.00Å | 1.39Å | Aromatic |
| C7X | O7A | doub | 0.00Å | 1.27Å | |
| C7X | O7B | sing | 0.00Å | 1.26Å | |
| O7B | HOB7 | sing | 0.00Å | 0.95Å | |
| C8 | C9 | sing | 0.00Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 0.00Å | 1.10Å | |
| C9 | C9X | sing | 0.00Å | 1.42Å | |
| C9 | C9A | doub | 0.00Å | 1.37Å | Aromatic |
| C9X | O9A | doub | 0.00Å | 1.24Å | |
| C9X | O9B | sing | 0.00Å | 1.19Å | |
| O9B | HOB9 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1A | 104.9° | 90.0° |
| C2 | N1 | HN1 | 127.1° | 90.0° |
| N1 | C2 | C2X | 116.6° | 90.0° |
| N1 | C2 | C3 | 110.9° | 90.0° |
| C1A | N1 | HN1 | 128.0° | 90.0° |
| N1 | C1A | C3A | 109.7° | 90.0° |
| N1 | C1A | C9A | 127.4° | 90.0° |
| C2X | C2 | C3 | 132.5° | 90.0° |
| C2 | C2X | O2A | 116.1° | 90.0° |
| C2 | C2X | O2B | 119.7° | 90.0° |
| C2 | C3 | C3A | 106.5° | 90.0° |
| C2 | C3 | H3 | 127.1° | 90.0° |
| O2A | C2X | O2B | 124.2° | 90.0° |
| C2X | O2B | HOB2 | 119.7° | 90.0° |
| C3A | C3 | H3 | 126.4° | 90.0° |
| C3 | C3A | C1A | 107.9° | 90.0° |
| C3 | C3A | C4 | 131.3° | 90.0° |
| C1A | C3A | C4 | 120.7° | 90.0° |
| C3A | C1A | C9A | 122.6° | 90.0° |
| C3A | C4 | O4 | 123.9° | 90.0° |
| C3A | C4 | C5 | 121.5° | 90.0° |
| C1A | C9A | C6A | 116.2° | 90.0° |
| C1A | C9A | C9 | 129.7° | 90.0° |
| O4 | C4 | C5 | 114.4° | 90.0° |
| C4 | C5 | O5 | 112.4° | 90.0° |
| C4 | C5 | C6A | 110.2° | 90.0° |
| O5 | C5 | C6A | 111.8° | 90.0° |
| C5 | C6A | N6 | 108.7° | 90.0° |
| C5 | C6A | C9A | 123.0° | 90.0° |
| N6 | C6A | C9A | 128.0° | 90.0° |
| C6A | N6 | C7 | 115.8° | 90.0° |
| C6A | C9A | C9 | 114.1° | 90.0° |
| N6 | C7 | C7X | 115.5° | 90.0° |
| N6 | C7 | C8 | 121.9° | 90.0° |
| C7X | C7 | C8 | 121.7° | 90.0° |
| C7 | C7X | O7A | 121.6° | 90.0° |
| C7 | C7X | O7B | 121.1° | 90.0° |
| C7 | C8 | C9 | 120.6° | 90.0° |
| C7 | C8 | H8 | 118.8° | 90.0° |
| O7A | C7X | O7B | 117.1° | 90.0° |
| C7X | O7B | HOB7 | 121.2° | 90.0° |
| C9 | C8 | H8 | 120.6° | 90.0° |
| C8 | C9 | C9X | 115.8° | 90.0° |
| C8 | C9 | C9A | 119.4° | 90.0° |
| C9X | C9 | C9A | 124.7° | 90.0° |
| C9 | C9X | O9A | 119.3° | 90.0° |
| C9 | C9X | O9B | 122.7° | 90.0° |
| O9A | C9X | O9B | 118.0° | 90.0° |
| C9X | O9B | HOB9 | 122.7° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1A | HN1 | 180.0° | 90.0° |
| N1 | C2 | C2X | C3 | 179.9° | 90.0° |
| N1 | C2 | C2X | O2A | 16.3° | 90.0° |
| N1 | C2 | C2X | O2B | 163.6° | 90.0° |
| N1 | C2 | C3 | C3A | 2.0° | 90.0° |
| N1 | C2 | C3 | H3 | 178.0° | 90.0° |
| C2 | N1 | C1A | C3A | 0.6° | 90.0° |
| C2 | N1 | C1A | C9A | 174.5° | 90.0° |
| C1A | N1 | C2 | C2X | 179.2° | 90.0° |
| C1A | N1 | C2 | C3 | 0.9° | 90.0° |
| N1 | C1A | C3A | C3 | 1.8° | 90.0° |
| N1 | C1A | C3A | C9A | 174.2° | 90.0° |
| N1 | C1A | C3A | C4 | 176.0° | 90.0° |
| N1 | C1A | C9A | C6A | 176.5° | 90.0° |
| N1 | C1A | C9A | C9 | 4.1° | 90.0° |
| HN1 | N1 | C2 | C2X | 0.8° | 90.0° |
| HN1 | N1 | C2 | C3 | 179.1° | 90.0° |
| HN1 | N1 | C1A | C3A | 179.4° | 90.0° |
| HN1 | N1 | C1A | C9A | 5.5° | 90.0° |
| C2 | C2X | O2A | O2B | 180.0° | 90.0° |
| C2 | C2X | O2B | HOB2 | 179.9° | 90.0° |
| C2X | C2 | C3 | C3A | 178.1° | 90.0° |
| C2X | C2 | C3 | H3 | 1.9° | 90.0° |
| C3 | C2 | C2X | O2A | 163.6° | 90.0° |
| C3 | C2 | C2X | O2B | 16.4° | 90.0° |
| C2 | C3 | C3A | H3 | 180.0° | 90.0° |
| C2 | C3 | C3A | C1A | 2.3° | 90.0° |
| C2 | C3 | C3A | C4 | 175.3° | 90.0° |
| O2A | C2X | O2B | HOB2 | 0.1° | 90.0° |
| C3 | C3A | C1A | C4 | 177.9° | 90.0° |
| C3 | C3A | C1A | C9A | 176.1° | 90.0° |
| C3 | C3A | C4 | O4 | 7.1° | 90.0° |
| C3 | C3A | C4 | C5 | 167.6° | 90.0° |
| H3 | C3 | C3A | C1A | 177.7° | 90.0° |
| H3 | C3 | C3A | C4 | 4.7° | 90.0° |
| C1A | C3A | C4 | O4 | 170.2° | 90.0° |
| C1A | C3A | C4 | C5 | 15.1° | 90.0° |
| C3A | C1A | C9A | C6A | 3.3° | 90.0° |
| C3A | C1A | C9A | C9 | 177.2° | 90.0° |
| C4 | C3A | C1A | C9A | 1.8° | 90.0° |
| C3A | C4 | O4 | C5 | 175.0° | 90.0° |
| C3A | C4 | C5 | O5 | 152.4° | 90.0° |
| C3A | C4 | C5 | C6A | 26.9° | 90.0° |
| C1A | C9A | C6A | C5 | 11.8° | 90.0° |
| C1A | C9A | C6A | N6 | 176.1° | 90.0° |
| C1A | C9A | C6A | C9 | 179.5° | 90.0° |
| C1A | C9A | C9 | C8 | 177.5° | 90.0° |
| C1A | C9A | C9 | C9X | 1.0° | 90.0° |
| O4 | C4 | C5 | O5 | 32.4° | 90.0° |
| O4 | C4 | C5 | C6A | 157.9° | 90.0° |
| C4 | C5 | O5 | C6A | 124.6° | 90.0° |
| C4 | C5 | C6A | N6 | 160.9° | 90.0° |
| C4 | C5 | C6A | C9A | 25.6° | 90.0° |
| O5 | C5 | C6A | N6 | 35.1° | 90.0° |
| O5 | C5 | C6A | C9A | 151.5° | 90.0° |
| C5 | C6A | N6 | C9A | 173.0° | 90.0° |
| C5 | C6A | N6 | C7 | 168.0° | 90.0° |
| C5 | C6A | C9A | C9 | 167.7° | 90.0° |
| C6A | N6 | C7 | C7X | 173.7° | 90.0° |
| C6A | N6 | C7 | C8 | 4.4° | 90.0° |
| N6 | C6A | C9A | C9 | 4.4° | 90.0° |
| C9A | C6A | N6 | C7 | 5.0° | 90.0° |
| C6A | C9A | C9 | C8 | 3.0° | 90.0° |
| C6A | C9A | C9 | C9X | 179.5° | 90.0° |
| N6 | C7 | C7X | C8 | 169.4° | 90.0° |
| N6 | C7 | C7X | O7A | 2.6° | 90.0° |
| N6 | C7 | C7X | O7B | 178.7° | 90.0° |
| N6 | C7 | C8 | C9 | 3.6° | 90.0° |
| N6 | C7 | C8 | H8 | 176.4° | 90.0° |
| C7 | C7X | O7A | O7B | 176.3° | 90.0° |
| C7 | C7X | O7B | HOB7 | 180.0° | 90.0° |
| C7X | C7 | C8 | C9 | 172.3° | 90.0° |
| C7X | C7 | C8 | H8 | 7.7° | 90.0° |
| C8 | C7 | C7X | O7A | 166.8° | 90.0° |
| C8 | C7 | C7X | O7B | 9.3° | 90.0° |
| C7 | C8 | C9 | H8 | 180.0° | 90.0° |
| C7 | C8 | C9 | C9X | 179.7° | 90.0° |
| C7 | C8 | C9 | C9A | 2.9° | 90.0° |
| O7A | C7X | O7B | HOB7 | 3.7° | 90.0° |
| C8 | C9 | C9X | C9A | 176.6° | 90.0° |
| C8 | C9 | C9X | O9A | 6.9° | 90.0° |
| C8 | C9 | C9X | O9B | 171.2° | 90.0° |
| H8 | C8 | C9 | C9X | 0.3° | 90.0° |
| H8 | C8 | C9 | C9A | 177.1° | 90.0° |
| C9 | C9X | O9A | O9B | 178.2° | 90.0° |
| C9 | C9X | O9B | HOB9 | 180.0° | 90.0° |
| C9A | C9 | C9X | O9A | 169.8° | 90.0° |
| C9A | C9 | C9X | O9B | 12.2° | 90.0° |
| O9A | C9X | O9B | HOB9 | 1.9° | 90.0° |
