37D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | O3 | sing | 1.34Å | 1.48Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.53Å | Aromatic |
| C4 | O3 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.51Å | |
| C9 | N8 | doub | 1.30Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | O14 | doub | 1.22Å | 1.24Å | |
| C11 | O12 | sing | 1.35Å | 1.44Å | |
| C13 | O12 | sing | 1.45Å | 1.43Å | |
| N8 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 110.0° | 107.1° |
| C1 | C2 | O3 | 105.5° | 108.7° |
| C2 | C1 | H1 | 125.0° | 126.4° |
| C1 | C2 | H2 | 127.2° | 125.6° |
| C1 | C5 | C4 | 105.6° | 106.7° |
| C5 | C1 | H1 | 125.0° | 126.4° |
| C1 | C5 | H5 | 127.2° | 126.7° |
| C2 | O3 | C4 | 105.3° | 109.4° |
| O3 | C2 | H2 | 127.2° | 125.6° |
| C5 | C4 | C6 | 125.1° | 126.0° |
| C5 | C4 | O3 | 113.6° | 108.0° |
| C4 | C5 | H5 | 127.2° | 126.6° |
| C6 | C4 | O3 | 121.3° | 126.0° |
| C4 | C6 | C10 | 128.1° | 126.5° |
| C4 | C6 | N7 | 122.3° | 126.6° |
| C10 | C6 | N7 | 109.6° | 106.8° |
| C6 | C10 | C9 | 103.4° | 106.9° |
| C6 | C10 | C11 | 128.1° | 126.5° |
| C6 | N7 | N8 | 111.5° | 108.3° |
| C6 | N7 | HN7 | 124.2° | 125.8° |
| C10 | C9 | C15 | 128.0° | 125.8° |
| C10 | C9 | N8 | 108.0° | 108.5° |
| C9 | C10 | C11 | 128.5° | 126.5° |
| C15 | C9 | N8 | 123.9° | 125.7° |
| C9 | C15 | H15 | 109.5° | 109.4° |
| C9 | C15 | H15A | 109.5° | 109.5° |
| C9 | C15 | H15B | 109.4° | 109.4° |
| C9 | N8 | N7 | 107.5° | 109.4° |
| C10 | C11 | O14 | 125.5° | 120.0° |
| C10 | C11 | O12 | 114.9° | 120.1° |
| O14 | C11 | O12 | 119.5° | 120.0° |
| C11 | O12 | C13 | 122.9° | 117.0° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| O12 | C13 | H13A | 109.5° | 109.5° |
| O12 | C13 | H13B | 109.4° | 109.5° |
| N8 | N7 | HN7 | 124.3° | 125.9° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | O3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C5 | C4 | 0.3° | 0.0° |
| C1 | C2 | O3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C5 | H5 | 179.7° | 180.0° |
| C5 | C1 | C2 | O3 | 0.3° | 0.0° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C5 | C4 | C6 | 178.5° | 180.0° |
| C1 | C5 | C4 | O3 | 0.2° | 0.0° |
| C5 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | O3 | C4 | C5 | 0.1° | 0.0° |
| C2 | O3 | C4 | C6 | 178.4° | 180.0° |
| O3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C5 | C4 | C6 | O3 | 178.1° | 180.0° |
| C5 | C4 | C6 | C10 | 9.3° | 135.0° |
| C5 | C4 | C6 | N7 | 168.6° | 45.3° |
| C4 | C5 | C1 | H1 | 179.7° | 179.7° |
| C4 | C6 | C10 | N7 | 178.1° | 179.8° |
| C4 | C6 | C10 | C9 | 178.1° | 180.0° |
| C4 | C6 | C10 | C11 | 0.5° | 0.0° |
| C4 | C6 | N7 | N8 | 178.8° | 180.0° |
| C6 | C4 | C5 | H5 | 1.5° | 0.0° |
| C4 | C6 | N7 | HN7 | 1.2° | 0.0° |
| O3 | C4 | C6 | C10 | 172.6° | 45.0° |
| O3 | C4 | C6 | N7 | 9.5° | 134.7° |
| C4 | O3 | C2 | H2 | 179.9° | 180.0° |
| O3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C6 | C10 | C9 | C11 | 178.7° | 180.0° |
| C6 | C10 | C9 | C15 | 179.3° | 180.0° |
| C6 | C10 | C9 | N8 | 0.5° | 0.2° |
| C6 | C10 | C11 | O14 | 7.3° | 90.0° |
| C6 | C10 | C11 | O12 | 173.3° | 90.0° |
| C10 | C6 | N7 | N8 | 0.6° | 0.2° |
| C10 | C6 | N7 | HN7 | 179.4° | 179.7° |
| N7 | C6 | C10 | C9 | 0.1° | 0.3° |
| C6 | N7 | N8 | C9 | 0.9° | 0.1° |
| N7 | C6 | C10 | C11 | 178.6° | 179.8° |
| C6 | N7 | N8 | HN7 | 180.0° | 180.0° |
| C10 | C9 | C15 | N8 | 179.8° | 179.7° |
| C9 | C10 | C11 | O14 | 171.1° | 90.0° |
| C9 | C10 | C11 | O12 | 8.3° | 89.9° |
| C10 | C9 | N8 | N7 | 0.8° | 0.1° |
| C10 | C9 | C15 | H15 | 85.6° | 89.9° |
| C10 | C9 | C15 | H15A | 34.4° | 150.0° |
| C10 | C9 | C15 | H15B | 154.4° | 30.0° |
| C15 | C9 | C10 | C11 | 0.7° | 0.1° |
| C15 | C9 | N8 | N7 | 179.0° | 179.8° |
| C9 | C15 | H15 | H15A | 120.0° | 120.0° |
| C9 | C15 | H15 | H15B | 120.0° | 119.9° |
| C9 | C15 | H15A | H15B | 120.0° | 120.0° |
| N8 | C9 | C10 | C11 | 179.2° | 179.8° |
| N8 | C9 | C15 | H15 | 94.6° | 89.8° |
| N8 | C9 | C15 | H15A | 145.4° | 30.2° |
| N8 | C9 | C15 | H15B | 25.4° | 150.3° |
| C9 | N8 | N7 | HN7 | 179.1° | 179.8° |
| C10 | C11 | O14 | O12 | 179.4° | 180.0° |
| C10 | C11 | O12 | C13 | 179.0° | 180.0° |
| O14 | C11 | O12 | C13 | 1.5° | 0.0° |
| C11 | O12 | C13 | H13 | 92.4° | 180.0° |
| C11 | O12 | C13 | H13A | 27.6° | 60.0° |
| C11 | O12 | C13 | H13B | 147.6° | 60.0° |
| O12 | C13 | H13 | H13A | 120.0° | 120.0° |
| O12 | C13 | H13 | H13B | 120.0° | 120.0° |
| O12 | C13 | H13A | H13B | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H1 | C1 | C5 | H5 | 0.3° | 0.3° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
