DPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.46Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.48Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.07Å | |
| C4 | C5 | doub | 1.40Å | 1.48Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.48Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.07Å | |
| C7 | N7 | sing | 1.39Å | 1.47Å | |
| C8 | C9 | sing | 1.47Å | 1.51Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C8 | O8 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | doub | 1.33Å | 1.35Å | |
| C9 | O9 | sing | 1.36Å | 1.39Å | |
| C10 | H101 | sing | 1.08Å | 1.07Å | |
| C10 | H102 | sing | 1.08Å | 1.07Å | |
| C11 | O4 | sing | 1.43Å | 1.41Å | |
| C11 | H111 | sing | 1.09Å | 1.09Å | |
| C11 | H112 | sing | 1.09Å | 1.09Å | |
| C11 | H113 | sing | 1.09Å | 1.09Å | |
| C12 | O5 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.09Å | |
| C12 | H122 | sing | 1.09Å | 1.09Å | |
| C12 | H123 | sing | 1.09Å | 1.09Å | |
| C13 | O9 | sing | 1.43Å | 1.42Å | |
| C13 | H131 | sing | 1.09Å | 1.09Å | |
| C13 | H132 | sing | 1.09Å | 1.09Å | |
| C13 | H133 | sing | 1.09Å | 1.09Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 122.6° | 120.0° |
| C2 | C1 | H1 | 130.6° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C1 | C2 | C7 | 122.0° | 120.1° |
| O1 | C1 | H1 | 106.7° | 119.9° |
| C3 | C2 | C7 | 118.1° | 119.7° |
| C2 | C3 | C4 | 122.3° | 119.9° |
| C2 | C3 | H3 | 115.8° | 120.1° |
| C2 | C7 | C6 | 120.1° | 119.8° |
| C2 | C7 | N7 | 119.8° | 120.1° |
| C4 | C3 | H3 | 121.9° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.2° |
| C3 | C4 | O4 | 124.8° | 119.9° |
| C5 | C4 | O4 | 116.3° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.3° |
| C4 | C5 | O5 | 117.9° | 119.9° |
| C4 | O4 | C11 | 120.4° | 106.8° |
| C6 | C5 | O5 | 123.1° | 119.8° |
| C5 | C6 | C7 | 121.5° | 120.1° |
| C5 | C6 | H6 | 124.0° | 119.9° |
| C5 | O5 | C12 | 119.5° | 106.8° |
| C7 | C6 | H6 | 114.5° | 119.9° |
| C6 | C7 | N7 | 120.2° | 120.1° |
| C7 | N7 | C8 | 131.3° | 120.1° |
| C7 | N7 | HN7 | 117.3° | 120.0° |
| C9 | C8 | N7 | 117.0° | 120.1° |
| C9 | C8 | O8 | 118.2° | 120.0° |
| C8 | C9 | C10 | 117.5° | 120.0° |
| C8 | C9 | O9 | 116.3° | 120.0° |
| N7 | C8 | O8 | 124.8° | 119.9° |
| C8 | N7 | HN7 | 111.4° | 119.9° |
| C10 | C9 | O9 | 126.2° | 120.0° |
| C9 | C10 | H101 | 119.3° | 120.0° |
| C9 | C10 | H102 | 130.7° | 120.0° |
| C9 | O9 | C13 | 122.9° | 106.8° |
| H101 | C10 | H102 | 109.9° | 120.0° |
| O4 | C11 | H111 | 111.6° | 109.5° |
| O4 | C11 | H112 | 108.3° | 109.5° |
| O4 | C11 | H113 | 110.6° | 109.5° |
| H111 | C11 | H112 | 107.6° | 109.4° |
| H111 | C11 | H113 | 111.1° | 109.5° |
| H112 | C11 | H113 | 107.4° | 109.4° |
| O5 | C12 | H121 | 111.6° | 109.4° |
| O5 | C12 | H122 | 111.1° | 109.5° |
| O5 | C12 | H123 | 109.1° | 109.5° |
| H121 | C12 | H122 | 109.2° | 109.5° |
| H121 | C12 | H123 | 107.2° | 109.5° |
| H122 | C12 | H123 | 108.5° | 109.5° |
| O9 | C13 | H131 | 107.5° | 109.5° |
| O9 | C13 | H132 | 111.9° | 109.4° |
| O9 | C13 | H133 | 111.5° | 109.5° |
| H131 | C13 | H132 | 106.5° | 109.4° |
| H131 | C13 | H133 | 107.4° | 109.5° |
| H132 | C13 | H133 | 111.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 176.6° | 179.4° |
| C1 | C2 | C3 | C4 | 176.9° | 179.9° |
| C1 | C2 | C3 | H3 | 2.4° | 0.3° |
| C1 | C2 | C7 | C6 | 177.1° | 180.0° |
| C1 | C2 | C7 | N7 | 3.9° | 0.3° |
| O1 | C1 | C2 | C3 | 175.5° | 0.1° |
| O1 | C1 | C2 | C7 | 1.0° | 179.5° |
| H1 | C1 | C2 | C3 | 4.5° | 180.0° |
| H1 | C1 | C2 | C7 | 179.1° | 0.6° |
| C2 | C3 | C4 | H3 | 179.2° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | O4 | 179.5° | 179.7° |
| C3 | C2 | C7 | C6 | 0.6° | 0.6° |
| C3 | C2 | C7 | N7 | 179.6° | 179.7° |
| C7 | C2 | C3 | C4 | 0.3° | 0.6° |
| C7 | C2 | C3 | H3 | 179.0° | 179.7° |
| C2 | C7 | C6 | C5 | 1.1° | 0.3° |
| C2 | C7 | C6 | N7 | 179.0° | 179.7° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C2 | C7 | N7 | C8 | 178.2° | 154.9° |
| C2 | C7 | N7 | HN7 | 3.4° | 25.2° |
| C3 | C4 | C5 | O4 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | O5 | 179.7° | 180.0° |
| C3 | C4 | O4 | C11 | 10.4° | 0.1° |
| H3 | C3 | C4 | C5 | 178.8° | 179.9° |
| H3 | C3 | C4 | O4 | 0.3° | 0.0° |
| C4 | C5 | C6 | O5 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | O4 | C11 | 170.4° | 179.9° |
| C4 | C5 | O5 | C12 | 172.4° | 180.0° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | O5 | 1.1° | 0.1° |
| C4 | O4 | C11 | H111 | 61.8° | 180.0° |
| C4 | O4 | C11 | H112 | 179.9° | 60.0° |
| C4 | O4 | C11 | H113 | 62.4° | 59.9° |
| C5 | C6 | C7 | H6 | 178.8° | 180.0° |
| C5 | C6 | C7 | N7 | 179.9° | 180.0° |
| C6 | C5 | O5 | C12 | 8.9° | 0.0° |
| O5 | C5 | C6 | C7 | 180.0° | 180.0° |
| O5 | C5 | C6 | H6 | 1.3° | 0.0° |
| C5 | O5 | C12 | H121 | 51.9° | 180.0° |
| C5 | O5 | C12 | H122 | 70.3° | 60.0° |
| C5 | O5 | C12 | H123 | 170.2° | 60.0° |
| C6 | C7 | N7 | C8 | 2.7° | 24.8° |
| C6 | C7 | N7 | HN7 | 175.7° | 155.1° |
| H6 | C6 | C7 | N7 | 1.0° | 0.0° |
| C7 | N7 | C8 | C9 | 179.6° | 174.2° |
| C7 | N7 | C8 | HN7 | 178.5° | 179.9° |
| C7 | N7 | C8 | O8 | 0.4° | 5.9° |
| C9 | C8 | N7 | O8 | 179.2° | 179.9° |
| C8 | C9 | C10 | O9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H101 | 3.2° | 0.0° |
| C8 | C9 | C10 | H102 | 176.1° | 180.0° |
| C8 | C9 | O9 | C13 | 171.3° | 180.0° |
| C9 | C8 | N7 | HN7 | 1.9° | 5.7° |
| N7 | C8 | C9 | C10 | 178.7° | 0.0° |
| N7 | C8 | C9 | O9 | 1.5° | 180.0° |
| O8 | C8 | C9 | C10 | 2.1° | 179.9° |
| O8 | C8 | C9 | O9 | 177.7° | 0.1° |
| O8 | C8 | N7 | HN7 | 178.9° | 174.2° |
| C9 | C10 | H101 | H102 | 179.5° | 180.0° |
| C10 | C9 | O9 | C13 | 8.5° | 0.0° |
| O9 | C9 | C10 | H101 | 177.0° | 180.0° |
| O9 | C9 | C10 | H102 | 3.7° | 0.0° |
| C9 | O9 | C13 | H131 | 180.0° | 180.0° |
| C9 | O9 | C13 | H132 | 63.4° | 60.1° |
| C9 | O9 | C13 | H133 | 62.5° | 60.0° |
| O4 | C11 | H111 | H112 | 118.7° | 120.0° |
| O4 | C11 | H111 | H113 | 123.9° | 120.1° |
| O4 | C11 | H112 | H113 | 119.5° | 120.0° |
| H111 | C11 | H112 | H113 | 119.7° | 120.0° |
| O5 | C12 | H121 | H122 | 123.2° | 120.0° |
| O5 | C12 | H121 | H123 | 119.4° | 120.0° |
| O5 | C12 | H122 | H123 | 119.9° | 120.0° |
| H121 | C12 | H122 | H123 | 116.6° | 120.0° |
| O9 | C13 | H131 | H132 | 120.1° | 119.9° |
| O9 | C13 | H131 | H133 | 120.2° | 120.0° |
| O9 | C13 | H132 | H133 | 125.9° | 120.0° |
| H131 | C13 | H132 | H133 | 116.9° | 120.0° |
