OPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.50Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | S13 | sing | 1.77Å | 1.74Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C15 | sing | 1.45Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| S13 | C14 | sing | 1.73Å | 1.69Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
| C14 | N19 | sing | 1.38Å | 1.42Å | |
| C15 | C16 | sing | 1.46Å | 1.51Å | |
| C16 | O17 | sing | 1.35Å | 1.32Å | |
| C16 | O18 | doub | 1.22Å | 1.20Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | C20 | sing | 1.35Å | 1.35Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.49Å | 1.57Å | |
| C20 | O24 | doub | 1.21Å | 1.21Å | |
| C21 | O22 | sing | 1.35Å | 1.20Å | |
| C21 | O23 | doub | 1.21Å | 1.36Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 116.2° | 107.9° |
| O1 | C2 | C3 | 105.7° | 108.6° |
| O1 | C2 | H21 | 113.6° | 109.7° |
| O1 | C2 | H22A | 113.6° | 109.7° |
| O1 | C6 | C5 | 113.7° | 110.4° |
| O1 | C6 | H61 | 110.7° | 109.3° |
| O1 | C6 | H62 | 110.7° | 109.3° |
| C3 | C2 | H21 | 113.6° | 109.6° |
| C3 | C2 | H22A | 113.6° | 109.6° |
| C2 | C3 | C4 | 126.2° | 125.6° |
| C2 | C3 | S13 | 121.0° | 129.7° |
| H21 | C2 | H22A | 96.9° | 109.7° |
| C4 | C3 | S13 | 112.6° | 104.7° |
| C3 | C4 | C5 | 124.6° | 118.7° |
| C3 | C4 | C15 | 112.9° | 115.5° |
| C3 | S13 | C14 | 89.0° | 99.3° |
| C5 | C4 | C15 | 122.0° | 125.8° |
| C4 | C5 | C6 | 103.0° | 107.1° |
| C4 | C5 | H51 | 114.7° | 109.9° |
| C4 | C5 | H52 | 114.7° | 109.9° |
| C4 | C15 | C14 | 107.7° | 117.2° |
| C4 | C15 | C16 | 128.9° | 121.4° |
| C6 | C5 | H51 | 114.7° | 109.9° |
| C6 | C5 | H52 | 114.7° | 109.9° |
| C5 | C6 | H61 | 110.6° | 109.3° |
| C5 | C6 | H62 | 110.7° | 109.4° |
| H51 | C5 | H52 | 95.7° | 110.0° |
| H61 | C6 | H62 | 99.6° | 109.2° |
| S13 | C14 | C15 | 117.6° | 103.3° |
| S13 | C14 | N19 | 123.1° | 128.4° |
| C15 | C14 | N19 | 119.2° | 128.4° |
| C14 | C15 | C16 | 123.4° | 121.4° |
| C14 | N19 | C20 | 128.3° | 120.0° |
| C14 | N19 | H19 | 119.0° | 120.0° |
| C15 | C16 | O17 | 122.9° | 120.0° |
| C15 | C16 | O18 | 119.1° | 120.0° |
| O17 | C16 | O18 | 117.7° | 120.0° |
| C16 | O17 | H17 | 122.9° | 120.0° |
| C20 | N19 | H19 | 112.7° | 119.9° |
| N19 | C20 | C21 | 112.9° | 120.0° |
| N19 | C20 | O24 | 126.7° | 120.0° |
| C21 | C20 | O24 | 120.4° | 120.0° |
| C20 | C21 | O22 | 123.6° | 120.0° |
| C20 | C21 | O23 | 116.1° | 120.0° |
| O22 | C21 | O23 | 120.2° | 120.0° |
| C21 | O22 | H22 | 123.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H21 | 125.2° | 119.7° |
| O1 | C2 | C3 | H22A | 125.2° | 119.8° |
| O1 | C2 | H21 | H22A | 119.5° | 120.5° |
| O1 | C2 | C3 | C4 | 1.0° | 18.2° |
| O1 | C2 | C3 | S13 | 172.3° | 161.6° |
| C2 | O1 | C6 | C5 | 69.3° | 76.2° |
| C2 | O1 | C6 | H61 | 165.5° | 44.0° |
| C2 | O1 | C6 | H62 | 56.0° | 163.4° |
| C6 | O1 | C2 | C3 | 41.0° | 54.1° |
| C6 | O1 | C2 | H21 | 84.2° | 65.6° |
| C6 | O1 | C2 | H22A | 166.3° | 173.9° |
| O1 | C6 | C5 | C4 | 45.7° | 53.1° |
| O1 | C6 | C5 | H61 | 125.3° | 120.2° |
| O1 | C6 | C5 | H62 | 125.3° | 120.3° |
| O1 | C6 | C5 | H51 | 171.0° | 172.5° |
| O1 | C6 | C5 | H52 | 79.6° | 66.3° |
| O1 | C6 | H61 | H62 | 116.6° | 119.5° |
| C3 | C2 | H21 | H22A | 119.6° | 120.4° |
| C2 | C3 | C4 | S13 | 173.8° | 179.8° |
| C2 | C3 | C4 | C5 | 14.8° | 0.3° |
| C2 | C3 | C4 | C15 | 173.1° | 179.4° |
| C2 | C3 | S13 | C14 | 175.9° | 179.7° |
| H21 | C2 | C3 | C4 | 124.2° | 101.6° |
| H21 | C2 | C3 | S13 | 62.5° | 78.6° |
| H22A | C2 | C3 | C4 | 126.3° | 138.0° |
| H22A | C2 | C3 | S13 | 47.1° | 41.8° |
| C3 | C4 | C5 | C15 | 171.4° | 179.8° |
| C3 | C4 | C5 | C6 | 8.1° | 15.8° |
| C3 | C4 | C5 | H51 | 133.3° | 135.2° |
| C3 | C4 | C5 | H52 | 117.2° | 103.6° |
| C4 | C3 | S13 | C14 | 1.7° | 0.1° |
| C3 | C4 | C15 | C14 | 3.5° | 0.6° |
| C3 | C4 | C15 | C16 | 177.0° | 179.6° |
| S13 | C3 | C4 | C5 | 171.4° | 179.8° |
| S13 | C3 | C4 | C15 | 0.7° | 0.4° |
| C3 | S13 | C14 | C15 | 4.0° | 0.2° |
| C3 | S13 | C14 | N19 | 177.5° | 180.0° |
| C4 | C5 | C6 | H51 | 125.3° | 119.4° |
| C4 | C5 | C6 | H52 | 125.3° | 119.4° |
| C4 | C5 | H51 | H52 | 120.6° | 121.2° |
| C4 | C5 | C6 | H61 | 171.1° | 67.1° |
| C4 | C5 | C6 | H62 | 79.5° | 173.4° |
| C5 | C4 | C15 | C14 | 168.9° | 179.6° |
| C5 | C4 | C15 | C16 | 10.6° | 0.2° |
| C15 | C4 | C5 | C6 | 163.4° | 164.5° |
| C15 | C4 | C5 | H51 | 38.1° | 45.1° |
| C15 | C4 | C5 | H52 | 71.3° | 76.1° |
| C4 | C15 | C14 | S13 | 5.0° | 0.4° |
| C4 | C15 | C14 | C16 | 179.6° | 179.8° |
| C4 | C15 | C14 | N19 | 176.5° | 179.8° |
| C4 | C15 | C16 | O17 | 168.8° | 90.0° |
| C4 | C15 | C16 | O18 | 4.3° | 90.0° |
| C6 | C5 | H51 | H52 | 120.5° | 121.2° |
| C5 | C6 | H61 | H62 | 116.5° | 119.6° |
| H51 | C5 | C6 | H61 | 63.7° | 52.3° |
| H51 | C5 | C6 | H62 | 45.8° | 67.2° |
| H52 | C5 | C6 | H61 | 45.7° | 173.5° |
| H52 | C5 | C6 | H62 | 155.1° | 54.0° |
| S13 | C14 | C15 | N19 | 178.5° | 179.8° |
| S13 | C14 | C15 | C16 | 175.5° | 179.7° |
| S13 | C14 | N19 | C20 | 5.9° | 0.0° |
| S13 | C14 | N19 | H19 | 174.1° | 180.0° |
| C14 | C15 | C16 | O17 | 10.7° | 89.8° |
| C14 | C15 | C16 | O18 | 176.2° | 90.2° |
| C15 | C14 | N19 | C20 | 172.6° | 179.7° |
| C15 | C14 | N19 | H19 | 7.4° | 0.3° |
| N19 | C14 | C15 | C16 | 3.0° | 0.1° |
| C14 | N19 | C20 | H19 | 180.0° | 180.0° |
| C14 | N19 | C20 | C21 | 173.4° | 180.0° |
| C14 | N19 | C20 | O24 | 10.2° | 0.0° |
| C15 | C16 | O17 | O18 | 173.2° | 180.0° |
| C15 | C16 | O17 | H17 | 180.0° | 180.0° |
| O18 | C16 | O17 | H17 | 6.8° | 0.1° |
| N19 | C20 | C21 | O24 | 176.6° | 180.0° |
| N19 | C20 | C21 | O22 | 41.7° | 180.0° |
| N19 | C20 | C21 | O23 | 142.4° | 0.0° |
| H19 | N19 | C20 | C21 | 6.6° | 0.0° |
| H19 | N19 | C20 | O24 | 169.8° | 180.0° |
| C20 | C21 | O22 | O23 | 175.7° | 180.0° |
| C20 | C21 | O22 | H22 | 180.0° | 180.0° |
| O24 | C20 | C21 | O22 | 134.9° | 0.0° |
| O24 | C20 | C21 | O23 | 40.9° | 180.0° |
| O23 | C21 | O22 | H22 | 4.3° | 0.0° |
