ADB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O7 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.33Å | |
| C2 | CL2 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL6 | sing | 1.74Å | 1.75Å | |
| C8 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.36Å | |
| C9 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N5 | C11 | sing | 1.39Å | 1.38Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N2 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.41Å | |
| C10 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N6 | trip | 1.14Å | 1.17Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C2 | 119.8° | 120.0° |
| O7 | C1 | C6 | 120.3° | 120.1° |
| C1 | O7 | C8 | 124.6° | 106.8° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | CL2 | 121.9° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | CL6 | 122.1° | 120.0° |
| O7 | C8 | N1 | 118.5° | 120.0° |
| O7 | C8 | N3 | 120.1° | 120.0° |
| CL2 | C2 | C3 | 118.3° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C6 | C5 | H5 | 118.5° | 120.0° |
| C5 | C6 | CL6 | 118.4° | 120.0° |
| N1 | C8 | N3 | 121.4° | 120.0° |
| C8 | N1 | C9 | 120.5° | 120.0° |
| C8 | N3 | C10 | 118.6° | 120.1° |
| N1 | C9 | N5 | 123.5° | 120.0° |
| N1 | C9 | N2 | 118.5° | 120.0° |
| N5 | C9 | N2 | 118.0° | 120.1° |
| C9 | N5 | C11 | 128.6° | 120.0° |
| C9 | N5 | HN5 | 105.5° | 120.0° |
| C9 | N2 | C10 | 121.1° | 120.0° |
| C11 | N5 | HN5 | 105.6° | 120.0° |
| N5 | C11 | C12 | 117.0° | 119.9° |
| N5 | C11 | C16 | 124.8° | 119.9° |
| N2 | C10 | N4 | 120.6° | 120.1° |
| N2 | C10 | N3 | 119.8° | 119.9° |
| N4 | C10 | N3 | 119.6° | 120.0° |
| C10 | N4 | HN41 | 120.6° | 120.1° |
| C10 | N4 | HN42 | 108.3° | 119.9° |
| HN41 | N4 | HN42 | 108.2° | 120.0° |
| C12 | C11 | C16 | 118.1° | 120.1° |
| C11 | C12 | C13 | 121.1° | 120.1° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C11 | C16 | C15 | 120.8° | 120.1° |
| C11 | C16 | H16 | 120.4° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C13 | C14 | C17 | 118.5° | 120.1° |
| C15 | C14 | C17 | 121.6° | 120.1° |
| C14 | C15 | C16 | 119.5° | 119.9° |
| C14 | C15 | H15 | 120.2° | 120.1° |
| C14 | C17 | N6 | 178.4° | 179.9° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | H16 | 118.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C2 | C6 | 176.8° | 179.6° |
| O7 | C1 | C2 | CL2 | 2.1° | 0.1° |
| O7 | C1 | C2 | C3 | 179.7° | 180.0° |
| O7 | C1 | C6 | C5 | 179.8° | 179.7° |
| O7 | C1 | C6 | CL6 | 2.1° | 0.3° |
| C1 | O7 | C8 | N1 | 13.1° | 180.0° |
| C1 | O7 | C8 | N3 | 169.1° | 0.3° |
| C2 | C1 | O7 | C8 | 105.8° | 90.1° |
| C1 | C2 | CL2 | C3 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.1° |
| C1 | C2 | C3 | H3 | 177.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.9° | 0.6° |
| C2 | C1 | C6 | CL6 | 178.9° | 179.9° |
| C6 | C1 | O7 | C8 | 77.4° | 90.3° |
| C6 | C1 | C2 | CL2 | 179.0° | 179.7° |
| C6 | C1 | C2 | C3 | 2.9° | 0.4° |
| C1 | C6 | C5 | C4 | 2.4° | 0.6° |
| C1 | C6 | C5 | CL6 | 178.2° | 179.4° |
| C1 | C6 | C5 | H5 | 177.6° | 179.7° |
| O7 | C8 | N1 | N3 | 177.8° | 179.7° |
| O7 | C8 | N1 | C9 | 179.0° | 180.0° |
| O7 | C8 | N3 | C10 | 179.6° | 179.8° |
| CL2 | C2 | C3 | C4 | 179.6° | 180.0° |
| CL2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H5 | 178.3° | 180.0° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | CL6 | 179.4° | 180.0° |
| H4 | C4 | C5 | C6 | 178.2° | 179.7° |
| H4 | C4 | C5 | H5 | 1.7° | 0.0° |
| H5 | C5 | C6 | CL6 | 0.5° | 0.3° |
| C8 | N1 | C9 | N5 | 179.7° | 180.0° |
| C8 | N1 | C9 | N2 | 3.2° | 0.0° |
| N1 | C8 | N3 | C10 | 2.6° | 0.5° |
| N3 | C8 | N1 | C9 | 3.2° | 0.3° |
| C8 | N3 | C10 | N2 | 2.1° | 0.6° |
| C8 | N3 | C10 | N4 | 179.8° | 179.8° |
| N1 | C9 | N5 | N2 | 176.6° | 180.0° |
| N1 | C9 | N5 | C11 | 0.7° | 174.5° |
| N1 | C9 | N5 | HN5 | 124.6° | 5.5° |
| N1 | C9 | N2 | C10 | 2.7° | 0.0° |
| C9 | N5 | C11 | HN5 | 125.3° | 180.0° |
| N5 | C9 | N2 | C10 | 179.4° | 180.0° |
| C9 | N5 | C11 | C12 | 167.3° | 33.5° |
| C9 | N5 | C11 | C16 | 15.1° | 146.2° |
| N2 | C9 | N5 | C11 | 177.3° | 5.6° |
| N2 | C9 | N5 | HN5 | 52.0° | 174.4° |
| C9 | N2 | C10 | N4 | 179.7° | 180.0° |
| C9 | N2 | C10 | N3 | 2.2° | 0.3° |
| N5 | C11 | C12 | C16 | 177.8° | 179.7° |
| N5 | C11 | C12 | C13 | 177.6° | 180.0° |
| N5 | C11 | C12 | H12 | 2.5° | 0.1° |
| N5 | C11 | C16 | C15 | 177.4° | 179.8° |
| N5 | C11 | C16 | H16 | 2.6° | 0.3° |
| HN5 | N5 | C11 | C12 | 67.4° | 146.5° |
| HN5 | N5 | C11 | C16 | 110.2° | 33.8° |
| N2 | C10 | N4 | N3 | 178.1° | 179.7° |
| N2 | C10 | N4 | HN41 | 180.0° | 180.0° |
| N2 | C10 | N4 | HN42 | 54.7° | 0.2° |
| C10 | N4 | HN41 | HN42 | 125.3° | 179.8° |
| N3 | C10 | N4 | HN41 | 1.9° | 0.3° |
| N3 | C10 | N4 | HN42 | 127.1° | 179.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.6° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C16 | C11 | C12 | H12 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 179.7° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | C17 | 178.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | C17 | 179.3° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.3° |
| C13 | C14 | C15 | H15 | 179.3° | 179.9° |
| C13 | C14 | C17 | N6 | 63.7° | 177.5° |
| H13 | C13 | C14 | C15 | 179.3° | 180.0° |
| H13 | C13 | C14 | C17 | 1.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C17 | N6 | 115.6° | 2.5° |
| C17 | C14 | C15 | C16 | 178.6° | 179.7° |
| C17 | C14 | C15 | H15 | 1.5° | 0.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.3° |
