0G5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C21 | sing | 2.09Å | 2.17Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.37Å | |
| C16 | O6 | doub | 1.22Å | 1.22Å | |
| C16 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | O5 | doub | 1.21Å | 1.21Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | OXT | sing | 1.34Å | 18.44Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C21 | C20 | 119.7° | 120.0° |
| I | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.0° | 120.3° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C21 | C20 | H22 | 120.5° | 119.8° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C20 | C19 | H21 | 120.0° | 120.0° |
| C19 | C20 | H22 | 120.5° | 119.9° |
| C21 | C22 | C17 | 121.9° | 119.9° |
| C21 | C22 | H23 | 119.1° | 120.1° |
| C19 | C18 | C17 | 121.9° | 119.9° |
| C19 | C18 | H20 | 119.1° | 120.0° |
| C18 | C19 | H21 | 120.0° | 119.9° |
| C22 | C17 | C18 | 116.7° | 119.7° |
| C22 | C17 | C16 | 124.7° | 120.2° |
| C17 | C22 | H23 | 119.1° | 120.0° |
| C18 | C17 | C16 | 118.6° | 120.1° |
| C17 | C18 | H20 | 119.1° | 120.1° |
| C17 | C16 | O6 | 118.1° | 120.0° |
| C17 | C16 | N4 | 127.9° | 120.0° |
| O6 | C16 | N4 | 114.0° | 120.0° |
| C16 | N4 | C15 | 130.1° | 120.0° |
| C16 | N4 | H5 | 115.0° | 120.0° |
| N4 | C15 | C14 | 109.0° | 109.4° |
| C15 | N4 | H5 | 115.0° | 120.0° |
| N4 | C15 | H18 | 109.6° | 109.5° |
| N4 | C15 | H19 | 109.6° | 109.5° |
| C15 | C14 | C13 | 111.0° | 109.4° |
| C15 | C14 | H16 | 109.1° | 109.5° |
| C15 | C14 | H17 | 109.1° | 109.4° |
| C14 | C15 | H18 | 109.6° | 109.4° |
| C14 | C15 | H19 | 109.6° | 109.5° |
| C14 | C13 | C11 | 115.3° | 109.4° |
| C14 | C13 | H14 | 108.0° | 109.5° |
| C14 | C13 | H15 | 108.0° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | C14 | H17 | 109.1° | 109.4° |
| C13 | C11 | C12 | 110.7° | 109.5° |
| C13 | C11 | N2 | 108.1° | 109.5° |
| C13 | C11 | H13 | 108.3° | 109.5° |
| C11 | C13 | H14 | 108.0° | 109.5° |
| C11 | C13 | H15 | 108.0° | 109.5° |
| C12 | C11 | N2 | 112.0° | 109.4° |
| C11 | C12 | O5 | 123.8° | 120.0° |
| C12 | C11 | H13 | 108.4° | 109.5° |
| C11 | C12 | OXT | 51.0° | 120.0° |
| C11 | N2 | H2 | 109.5° | 111.0° |
| N2 | C11 | H13 | 109.2° | 109.5° |
| C11 | N2 | H1 | 109.5° | 111.0° |
| O5 | C12 | OXT | 72.8° | 120.0° |
| H2 | N2 | H1 | 109.5° | 111.0° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| C12 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C21 | C20 | C22 | 179.9° | 179.7° |
| I | C21 | C20 | C19 | 180.0° | 180.0° |
| I | C21 | C22 | C17 | 179.9° | 179.7° |
| I | C21 | C20 | H22 | 0.0° | 0.3° |
| I | C21 | C22 | H23 | 0.1° | 0.3° |
| C21 | C20 | C19 | H22 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.6° |
| C21 | C20 | C19 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H23 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C18 | H21 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H20 | 179.9° | 180.0° |
| C21 | C22 | C17 | H23 | 180.0° | 179.4° |
| C21 | C22 | C17 | C18 | 0.2° | 0.6° |
| C21 | C22 | C17 | C16 | 179.7° | 179.7° |
| C22 | C21 | C20 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H22 | 179.9° | 179.7° |
| C22 | C17 | C18 | C16 | 179.9° | 179.7° |
| C22 | C17 | C16 | O6 | 80.1° | 179.7° |
| C22 | C17 | C16 | N4 | 100.0° | 0.3° |
| C22 | C17 | C18 | H20 | 180.0° | 179.7° |
| C18 | C17 | C16 | O6 | 100.0° | 0.0° |
| C18 | C17 | C16 | N4 | 79.9° | 180.0° |
| C17 | C18 | C19 | H21 | 179.9° | 180.0° |
| C18 | C17 | C22 | H23 | 179.8° | 180.0° |
| C17 | C16 | O6 | N4 | 179.9° | 180.0° |
| C17 | C16 | N4 | C15 | 144.0° | 180.0° |
| C17 | C16 | N4 | H5 | 36.0° | 0.0° |
| C16 | C17 | C18 | H20 | 0.1° | 0.1° |
| C16 | C17 | C22 | H23 | 0.3° | 0.3° |
| O6 | C16 | N4 | C15 | 36.2° | 0.0° |
| O6 | C16 | N4 | H5 | 143.8° | 180.0° |
| C16 | N4 | C15 | H5 | 180.0° | 180.0° |
| C16 | N4 | C15 | C14 | 130.1° | 180.0° |
| C16 | N4 | C15 | H18 | 110.0° | 60.1° |
| C16 | N4 | C15 | H19 | 10.2° | 60.0° |
| N4 | C15 | C14 | H18 | 119.9° | 119.9° |
| N4 | C15 | C14 | H19 | 119.9° | 120.0° |
| N4 | C15 | C14 | C13 | 81.9° | 180.0° |
| N4 | C15 | C14 | H16 | 38.3° | 60.0° |
| N4 | C15 | C14 | H17 | 157.9° | 60.1° |
| N4 | C15 | H18 | H19 | 120.2° | 120.1° |
| C15 | C14 | C13 | H16 | 120.2° | 120.1° |
| C15 | C14 | C13 | H17 | 120.2° | 119.9° |
| C15 | C14 | C13 | C11 | 136.2° | 180.0° |
| C14 | C15 | N4 | H5 | 49.8° | 0.1° |
| C15 | C14 | C13 | H14 | 15.4° | 60.0° |
| C15 | C14 | C13 | H15 | 102.9° | 60.0° |
| C15 | C14 | H16 | H17 | 119.3° | 120.1° |
| C14 | C15 | H18 | H19 | 120.2° | 120.0° |
| C14 | C13 | C11 | H14 | 120.9° | 120.0° |
| C14 | C13 | C11 | H15 | 120.8° | 120.0° |
| C14 | C13 | C11 | C12 | 98.9° | 175.0° |
| C14 | C13 | C11 | N2 | 138.1° | 65.0° |
| C14 | C13 | C11 | H13 | 19.8° | 55.0° |
| C14 | C13 | H14 | H15 | 117.4° | 120.0° |
| C13 | C14 | H16 | H17 | 119.3° | 120.0° |
| C13 | C14 | C15 | H18 | 158.2° | 60.1° |
| C13 | C14 | C15 | H19 | 38.0° | 60.0° |
| C13 | C11 | C12 | N2 | 120.8° | 120.0° |
| C13 | C11 | C12 | H13 | 118.6° | 120.0° |
| C13 | C11 | N2 | H13 | 117.6° | 120.0° |
| C13 | C11 | C12 | O5 | 113.7° | 100.0° |
| C13 | C11 | N2 | H2 | 180.0° | 59.9° |
| C11 | C13 | H14 | H15 | 117.4° | 120.0° |
| C11 | C13 | C14 | H16 | 103.5° | 60.0° |
| C11 | C13 | C14 | H17 | 16.0° | 60.1° |
| C13 | C11 | C12 | OXT | 111.4° | 80.0° |
| C13 | C11 | N2 | H1 | 60.0° | 63.9° |
| C12 | C11 | N2 | H13 | 120.1° | 120.0° |
| C11 | C12 | O5 | OXT | 1.9° | 180.0° |
| C12 | C11 | N2 | H2 | 57.7° | 60.0° |
| C12 | C11 | C13 | H14 | 22.0° | 65.0° |
| C12 | C11 | C13 | H15 | 140.3° | 55.0° |
| C11 | C12 | OXT | HXT | 90.0° | 180.0° |
| C12 | C11 | N2 | H1 | 62.3° | 176.1° |
| N2 | C11 | C12 | O5 | 125.5° | 20.0° |
| C11 | N2 | H2 | H1 | 120.0° | 123.9° |
| N2 | C11 | C13 | H14 | 101.1° | 55.0° |
| N2 | C11 | C13 | H15 | 17.2° | 175.0° |
| N2 | C11 | C12 | OXT | 127.8° | 160.0° |
| O5 | C12 | C11 | H13 | 4.9° | 139.9° |
| O5 | C12 | OXT | HXT | 90.0° | 0.0° |
| H2 | N2 | C11 | H13 | 62.4° | 180.0° |
| H5 | N4 | C15 | H18 | 70.1° | 120.0° |
| H5 | N4 | C15 | H19 | 169.8° | 120.0° |
| H13 | C11 | C13 | H14 | 140.7° | 175.0° |
| H13 | C11 | C13 | H15 | 101.0° | 65.0° |
| H13 | C11 | C12 | OXT | 7.2° | 40.1° |
| H13 | C11 | N2 | H1 | 177.6° | 56.1° |
| H14 | C13 | C14 | H16 | 135.6° | 180.0° |
| H14 | C13 | C14 | H17 | 104.8° | 60.0° |
| H15 | C13 | C14 | H16 | 17.3° | 60.0° |
| H15 | C13 | C14 | H17 | 136.8° | 179.9° |
| H16 | C14 | C15 | H18 | 81.6° | 59.9° |
| H16 | C14 | C15 | H19 | 158.2° | 180.0° |
| H17 | C14 | C15 | H18 | 37.9° | 180.0° |
| H17 | C14 | C15 | H19 | 82.2° | 59.9° |
| H20 | C18 | C19 | H21 | 0.1° | 0.0° |
| H21 | C19 | C20 | H22 | 0.0° | 0.3° |
