AZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.51Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C10 | O2 | sing | 1.35Å | 1.39Å | |
| N3 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| O2 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.50Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.48Å | 1.51Å | |
| C18 | C19 | sing | 1.47Å | 1.33Å | |
| C18 | C21 | doub | 1.36Å | 1.51Å | |
| C19 | O3 | doub | 1.22Å | 1.24Å | |
| C19 | O4 | sing | 1.35Å | 1.45Å | |
| O4 | C20 | sing | 1.45Å | 1.42Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | O5 | sing | 1.35Å | 1.41Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| O5 | C22 | sing | 1.45Å | 1.41Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 178.3° | 180.0° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C1 | C2 | C7 | 121.3° | 120.2° |
| C3 | C2 | C7 | 119.1° | 119.6° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | C7 | C6 | 119.1° | 119.7° |
| C2 | C7 | O1 | 120.5° | 120.2° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.3° |
| C3 | C4 | H4 | 118.9° | 119.8° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.4° |
| C4 | C5 | H5 | 119.8° | 119.8° |
| C6 | C5 | H5 | 119.1° | 119.8° |
| C5 | C6 | C7 | 119.5° | 120.1° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| C6 | C7 | O1 | 120.4° | 120.1° |
| C7 | O1 | C8 | 121.8° | 106.8° |
| O1 | C8 | C9 | 118.6° | 120.5° |
| O1 | C8 | N2 | 121.8° | 120.5° |
| C9 | C8 | N2 | 119.6° | 119.1° |
| C8 | C9 | C10 | 118.5° | 118.3° |
| C8 | C9 | H9 | 120.6° | 120.9° |
| C8 | N2 | C11 | 121.5° | 120.8° |
| C10 | C9 | H9 | 120.9° | 120.8° |
| C9 | C10 | N3 | 118.9° | 119.1° |
| C9 | C10 | O2 | 118.2° | 120.5° |
| N3 | C10 | O2 | 122.7° | 120.5° |
| C10 | N3 | C11 | 121.7° | 120.8° |
| C10 | O2 | C12 | 124.0° | 106.8° |
| N3 | C11 | N2 | 119.7° | 121.9° |
| N3 | C11 | H11 | 120.2° | 119.1° |
| N2 | C11 | H11 | 120.1° | 119.0° |
| O2 | C12 | C13 | 121.5° | 120.2° |
| O2 | C12 | C17 | 119.7° | 120.1° |
| C13 | C12 | C17 | 118.7° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| C12 | C17 | C16 | 118.8° | 119.7° |
| C12 | C17 | C18 | 121.2° | 120.1° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.3° |
| C13 | C14 | H14 | 119.5° | 119.8° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C14 | C15 | C16 | 121.6° | 120.2° |
| C14 | C15 | H15 | 119.1° | 119.9° |
| C16 | C15 | H15 | 119.3° | 119.9° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | C21 | 119.8° | 120.0° |
| C19 | C18 | C21 | 119.5° | 120.0° |
| C18 | C19 | O3 | 122.0° | 120.0° |
| C18 | C19 | O4 | 118.7° | 120.0° |
| C18 | C21 | O5 | 111.5° | 120.0° |
| C18 | C21 | H21 | 127.1° | 120.0° |
| O3 | C19 | O4 | 119.4° | 120.0° |
| C19 | O4 | C20 | 119.9° | 120.0° |
| O4 | C20 | H201 | 108.5° | 109.4° |
| O4 | C20 | H202 | 119.9° | 109.5° |
| O4 | C20 | H203 | 108.5° | 109.5° |
| H201 | C20 | H202 | 108.5° | 109.5° |
| H201 | C20 | H203 | 101.5° | 109.4° |
| H202 | C20 | H203 | 108.5° | 109.5° |
| O5 | C21 | H21 | 121.4° | 120.0° |
| C21 | O5 | C22 | 108.7° | 120.0° |
| O5 | C22 | H221 | 112.5° | 109.4° |
| O5 | C22 | H222 | 108.7° | 109.5° |
| O5 | C22 | H223 | 112.5° | 109.5° |
| H221 | C22 | H222 | 112.5° | 109.5° |
| H221 | C22 | H223 | 98.0° | 109.5° |
| H222 | C22 | H223 | 112.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 63.2° | 161.3° |
| N1 | C1 | C2 | C7 | 117.8° | 19.3° |
| C1 | C2 | C3 | C7 | 179.1° | 179.5° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.2° |
| C1 | C2 | C7 | C6 | 178.4° | 180.0° |
| C1 | C2 | C7 | O1 | 2.9° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.4° | 0.3° |
| C2 | C3 | C4 | H4 | 178.6° | 179.7° |
| C3 | C2 | C7 | C6 | 0.7° | 0.5° |
| C3 | C2 | C7 | O1 | 178.0° | 179.7° |
| C7 | C2 | C3 | C4 | 0.6° | 0.5° |
| C7 | C2 | C3 | H3 | 179.4° | 179.7° |
| C2 | C7 | C6 | C5 | 1.2° | 0.3° |
| C2 | C7 | C6 | O1 | 178.7° | 179.8° |
| C2 | C7 | C6 | H6 | 178.7° | 179.8° |
| C2 | C7 | O1 | C8 | 107.2° | 80.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| H3 | C3 | C4 | C5 | 178.6° | 180.0° |
| H3 | C3 | C4 | H4 | 1.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | O1 | 177.5° | 180.0° |
| H5 | C5 | C6 | C7 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| C6 | C7 | O1 | C8 | 71.5° | 98.8° |
| H6 | C6 | C7 | O1 | 2.6° | 0.0° |
| C7 | O1 | C8 | C9 | 172.7° | 174.5° |
| C7 | O1 | C8 | N2 | 7.2° | 5.5° |
| O1 | C8 | C9 | N2 | 179.9° | 180.0° |
| O1 | C8 | C9 | C10 | 176.2° | 180.0° |
| O1 | C8 | C9 | H9 | 3.8° | 0.0° |
| O1 | C8 | N2 | C11 | 178.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 4.0° | 0.3° |
| C8 | C9 | C10 | O2 | 179.8° | 180.0° |
| C9 | C8 | N2 | C11 | 1.2° | 0.0° |
| N2 | C8 | C9 | C10 | 3.8° | 0.0° |
| N2 | C8 | C9 | H9 | 176.2° | 180.0° |
| C8 | N2 | C11 | N3 | 1.3° | 0.3° |
| C8 | N2 | C11 | H11 | 178.7° | 179.9° |
| C9 | C10 | N3 | O2 | 175.6° | 179.7° |
| C9 | C10 | N3 | C11 | 1.6° | 0.6° |
| C9 | C10 | O2 | C12 | 174.9° | 173.8° |
| H9 | C9 | C10 | N3 | 176.1° | 179.7° |
| H9 | C9 | C10 | O2 | 0.3° | 0.1° |
| C10 | N3 | C11 | N2 | 1.1° | 0.5° |
| C10 | N3 | C11 | H11 | 178.9° | 179.6° |
| N3 | C10 | O2 | C12 | 9.5° | 5.9° |
| O2 | C10 | N3 | C11 | 177.2° | 179.8° |
| C10 | O2 | C12 | C13 | 58.8° | 97.0° |
| C10 | O2 | C12 | C17 | 123.7° | 82.5° |
| N3 | C11 | N2 | H11 | 180.0° | 179.8° |
| O2 | C12 | C13 | C17 | 177.6° | 179.5° |
| O2 | C12 | C13 | C14 | 179.9° | 180.0° |
| O2 | C12 | C13 | H13 | 0.1° | 0.2° |
| O2 | C12 | C17 | C16 | 178.5° | 179.9° |
| O2 | C12 | C17 | C18 | 1.8° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.8° | 0.2° |
| C12 | C13 | C14 | H14 | 178.2° | 179.8° |
| C13 | C12 | C17 | C16 | 0.9° | 0.6° |
| C13 | C12 | C17 | C18 | 175.9° | 179.7° |
| C17 | C12 | C13 | C14 | 2.5° | 0.5° |
| C17 | C12 | C13 | H13 | 177.5° | 179.7° |
| C12 | C17 | C16 | C15 | 1.3° | 0.3° |
| C12 | C17 | C16 | C18 | 176.8° | 179.7° |
| C12 | C17 | C16 | H16 | 178.7° | 179.8° |
| C12 | C17 | C18 | C19 | 98.4° | 74.7° |
| C12 | C17 | C18 | C21 | 83.4° | 105.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| H13 | C13 | C14 | C15 | 178.2° | 180.0° |
| H13 | C13 | C14 | H14 | 1.8° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.0° |
| C14 | C15 | C16 | H16 | 177.9° | 179.9° |
| H14 | C14 | C15 | C16 | 179.5° | 179.9° |
| H14 | C14 | C15 | H15 | 0.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 178.1° | 180.0° |
| H15 | C15 | C16 | C17 | 177.9° | 180.0° |
| H15 | C15 | C16 | H16 | 2.1° | 0.0° |
| C16 | C17 | C18 | C19 | 84.8° | 105.0° |
| C16 | C17 | C18 | C21 | 93.3° | 75.0° |
| H16 | C16 | C17 | C18 | 1.9° | 0.1° |
| C17 | C18 | C19 | C21 | 178.1° | 180.0° |
| C17 | C18 | C19 | O3 | 179.2° | 0.0° |
| C17 | C18 | C19 | O4 | 1.0° | 180.0° |
| C17 | C18 | C21 | O5 | 0.4° | 0.0° |
| C17 | C18 | C21 | H21 | 179.6° | 180.0° |
| C18 | C19 | O3 | O4 | 179.8° | 180.0° |
| C18 | C19 | O4 | C20 | 176.9° | 179.9° |
| C19 | C18 | C21 | O5 | 178.5° | 180.0° |
| C19 | C18 | C21 | H21 | 1.4° | 0.0° |
| C21 | C18 | C19 | O3 | 1.0° | 180.0° |
| C21 | C18 | C19 | O4 | 179.1° | 0.0° |
| C18 | C21 | O5 | H21 | 180.0° | 180.0° |
| C18 | C21 | O5 | C22 | 178.8° | 180.0° |
| O3 | C19 | O4 | C20 | 2.9° | 0.0° |
| C19 | O4 | C20 | H201 | 54.7° | 60.0° |
| C19 | O4 | C20 | H202 | 180.0° | 60.0° |
| C19 | O4 | C20 | H203 | 54.7° | 179.9° |
| O4 | C20 | H201 | H202 | 131.7° | 120.0° |
| O4 | C20 | H201 | H203 | 114.1° | 120.0° |
| O4 | C20 | H202 | H203 | 125.3° | 120.1° |
| H201 | C20 | H202 | H203 | 109.5° | 120.0° |
| C21 | O5 | C22 | H221 | 54.7° | 180.0° |
| C21 | O5 | C22 | H222 | 180.0° | 60.0° |
| C21 | O5 | C22 | H223 | 54.7° | 60.0° |
| H21 | C21 | O5 | C22 | 1.1° | 0.0° |
| O5 | C22 | H221 | H222 | 123.2° | 120.0° |
| O5 | C22 | H221 | H223 | 118.4° | 120.0° |
| O5 | C22 | H222 | H223 | 125.2° | 120.0° |
| H221 | C22 | H222 | H223 | 109.5° | 120.1° |
