0WG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N21 | sing | 1.46Å | 1.47Å | |
| O24 | C23 | doub | 1.22Å | 1.22Å | |
| N21 | C23 | sing | 1.34Å | 1.35Å | |
| N21 | C19 | sing | 1.35Å | 1.36Å | |
| O20 | C19 | doub | 1.22Å | 1.21Å | |
| C23 | N2 | sing | 1.34Å | 1.35Å | |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | sing | 1.38Å | 1.39Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | BR1 | sing | 1.89Å | 1.90Å | |
| N4 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C5 | N6 | sing | 1.38Å | 1.39Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N9 | H8 | sing | 1.01Å | 1.00Å | |
| N9 | H9 | sing | 1.01Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N21 | C23 | 119.5° | 119.5° |
| C22 | N21 | C19 | 119.6° | 119.4° |
| N21 | C22 | H15 | 109.5° | 109.5° |
| N21 | C22 | H16 | 109.5° | 109.5° |
| N21 | C22 | H17 | 109.5° | 109.5° |
| O24 | C23 | N21 | 119.1° | 118.6° |
| O24 | C23 | N2 | 118.3° | 118.5° |
| C23 | N21 | C19 | 120.9° | 121.1° |
| N21 | C23 | N2 | 122.6° | 122.9° |
| N21 | C19 | O20 | 120.6° | 120.8° |
| N21 | C19 | C18 | 118.9° | 118.3° |
| O20 | C19 | C18 | 120.6° | 120.9° |
| C23 | N2 | C1 | 120.0° | 119.6° |
| C23 | N2 | C3 | 120.7° | 120.7° |
| C19 | C18 | C3 | 117.6° | 118.6° |
| C19 | C18 | C10 | 123.3° | 121.8° |
| C12 | C13 | C14 | 120.7° | 120.2° |
| C13 | C12 | C11 | 119.6° | 119.9° |
| C13 | C12 | H11 | 120.2° | 120.1° |
| C12 | C13 | H12 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.3° |
| C14 | C13 | H12 | 119.7° | 119.9° |
| C13 | C14 | H13 | 120.0° | 119.9° |
| C1 | N2 | C3 | 119.2° | 119.6° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C3 | C18 | 119.2° | 118.4° |
| N2 | C3 | N4 | 120.5° | 121.3° |
| C12 | C11 | C10 | 122.2° | 120.1° |
| C12 | C11 | C16 | 119.5° | 119.7° |
| C11 | C12 | H11 | 120.2° | 120.0° |
| C3 | C18 | C10 | 119.0° | 119.5° |
| C18 | C3 | N4 | 120.3° | 120.2° |
| C18 | C10 | C11 | 122.6° | 121.1° |
| C18 | C10 | C7 | 117.7° | 117.8° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C15 | C14 | H13 | 119.9° | 119.8° |
| C14 | C15 | H14 | 119.9° | 119.9° |
| C3 | N4 | C5 | 122.3° | 121.8° |
| C10 | C11 | C16 | 118.4° | 120.2° |
| C11 | C10 | C7 | 119.7° | 121.1° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | BR1 | 120.2° | 120.1° |
| C10 | C7 | C5 | 119.3° | 119.2° |
| C10 | C7 | C8 | 121.7° | 120.4° |
| C15 | C16 | BR1 | 119.7° | 120.1° |
| C16 | C15 | H14 | 120.0° | 120.0° |
| N4 | C5 | C7 | 121.6° | 121.5° |
| N4 | C5 | N6 | 118.7° | 119.2° |
| C5 | C7 | C8 | 119.1° | 120.4° |
| C7 | C5 | N6 | 119.7° | 119.2° |
| C7 | C8 | N9 | 108.9° | 109.4° |
| C7 | C8 | H6 | 109.6° | 109.4° |
| C7 | C8 | H7 | 109.6° | 109.5° |
| C5 | N6 | H4 | 109.5° | 120.0° |
| C5 | N6 | H5 | 109.5° | 120.0° |
| N9 | C8 | H6 | 109.6° | 109.5° |
| N9 | C8 | H7 | 109.6° | 109.5° |
| C8 | N9 | H8 | 109.5° | 111.0° |
| C8 | N9 | H9 | 109.5° | 110.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | N6 | H5 | 109.5° | 119.9° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | N9 | H9 | 109.5° | 111.0° |
| H15 | C22 | H16 | 109.4° | 109.5° |
| H15 | C22 | H17 | 109.4° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N21 | C23 | O24 | 0.2° | 0.5° |
| C22 | N21 | C23 | C19 | 179.9° | 179.5° |
| C22 | N21 | C19 | O20 | 0.9° | 0.2° |
| C22 | N21 | C23 | N2 | 178.9° | 180.0° |
| C22 | N21 | C19 | C18 | 179.4° | 179.7° |
| N21 | C22 | H15 | H16 | 120.0° | 120.0° |
| N21 | C22 | H15 | H17 | 120.0° | 120.0° |
| N21 | C22 | H16 | H17 | 120.0° | 120.0° |
| O24 | C23 | N21 | N2 | 178.7° | 179.5° |
| O24 | C23 | N21 | C19 | 179.7° | 180.0° |
| O24 | C23 | N2 | C1 | 1.2° | 0.2° |
| O24 | C23 | N2 | C3 | 179.5° | 180.0° |
| C23 | N21 | C19 | O20 | 179.0° | 179.8° |
| C23 | N21 | C19 | C18 | 0.7° | 0.2° |
| N21 | C23 | N2 | C1 | 179.9° | 179.8° |
| N21 | C23 | N2 | C3 | 1.8° | 0.5° |
| C23 | N21 | C22 | H15 | 180.0° | 0.1° |
| C23 | N21 | C22 | H16 | 60.0° | 120.0° |
| C23 | N21 | C22 | H17 | 60.0° | 120.0° |
| N21 | C19 | O20 | C18 | 179.7° | 180.0° |
| C19 | N21 | C23 | N2 | 1.0° | 0.5° |
| N21 | C19 | C18 | C3 | 1.6° | 0.0° |
| N21 | C19 | C18 | C10 | 177.9° | 180.0° |
| C19 | N21 | C22 | H15 | 0.1° | 179.4° |
| C19 | N21 | C22 | H16 | 119.9° | 60.5° |
| C19 | N21 | C22 | H17 | 120.1° | 59.5° |
| O20 | C19 | C18 | C3 | 178.1° | 180.0° |
| O20 | C19 | C18 | C10 | 2.3° | 0.0° |
| C23 | N2 | C1 | C3 | 178.3° | 179.7° |
| C23 | N2 | C3 | C18 | 0.8° | 0.3° |
| C23 | N2 | C3 | N4 | 178.0° | 179.7° |
| C23 | N2 | C1 | H1 | 180.0° | 90.2° |
| C23 | N2 | C1 | H2 | 60.0° | 29.8° |
| C23 | N2 | C1 | H3 | 60.0° | 149.7° |
| C19 | C18 | C3 | N2 | 0.8° | 0.0° |
| C19 | C18 | C3 | C10 | 179.6° | 180.0° |
| C19 | C18 | C3 | N4 | 179.6° | 180.0° |
| C19 | C18 | C10 | C11 | 0.9° | 0.0° |
| C19 | C18 | C10 | C7 | 179.4° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | C10 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.2° |
| C12 | C13 | C14 | H13 | 179.9° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.4° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 179.9° | 179.9° |
| C1 | N2 | C3 | C18 | 179.1° | 180.0° |
| C1 | N2 | C3 | N4 | 0.3° | 0.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N2 | C3 | C18 | N4 | 178.8° | 180.0° |
| N2 | C3 | C18 | C10 | 178.7° | 180.0° |
| N2 | C3 | N4 | C5 | 178.9° | 180.0° |
| C3 | N2 | C1 | H1 | 1.8° | 90.0° |
| C3 | N2 | C1 | H2 | 118.3° | 150.0° |
| C3 | N2 | C1 | H3 | 121.7° | 30.0° |
| C12 | C11 | C10 | C18 | 98.6° | 89.8° |
| C12 | C11 | C10 | C16 | 179.0° | 179.8° |
| C12 | C11 | C10 | C7 | 83.0° | 90.2° |
| C12 | C11 | C16 | C15 | 0.5° | 0.5° |
| C12 | C11 | C16 | BR1 | 180.0° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C3 | C18 | C10 | C11 | 178.6° | 180.0° |
| C3 | C18 | C10 | C7 | 0.1° | 0.0° |
| C18 | C3 | N4 | C5 | 0.1° | 0.0° |
| C10 | C18 | C3 | N4 | 0.1° | 0.0° |
| C18 | C10 | C11 | C7 | 178.4° | 180.0° |
| C18 | C10 | C11 | C16 | 82.4° | 90.0° |
| C18 | C10 | C7 | C5 | 0.5° | 0.0° |
| C18 | C10 | C7 | C8 | 179.6° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.6° |
| C14 | C15 | C16 | H14 | 180.0° | 179.6° |
| C14 | C15 | C16 | BR1 | 179.9° | 179.7° |
| C15 | C14 | C13 | H12 | 179.9° | 179.9° |
| C3 | N4 | C5 | C7 | 0.4° | 0.0° |
| C3 | N4 | C5 | N6 | 179.8° | 180.0° |
| C10 | C11 | C16 | C15 | 179.5° | 179.7° |
| C10 | C11 | C16 | BR1 | 1.0° | 0.0° |
| C11 | C10 | C7 | C5 | 179.0° | 180.0° |
| C11 | C10 | C7 | C8 | 1.1° | 0.0° |
| C10 | C11 | C12 | H11 | 0.7° | 0.0° |
| C16 | C11 | C10 | C7 | 96.0° | 90.0° |
| C11 | C16 | C15 | BR1 | 179.5° | 179.7° |
| C16 | C11 | C12 | H11 | 179.7° | 179.8° |
| C11 | C16 | C15 | H14 | 179.6° | 179.7° |
| C10 | C7 | C5 | N4 | 0.6° | 0.0° |
| C10 | C7 | C5 | C8 | 179.9° | 180.0° |
| C10 | C7 | C5 | N6 | 179.6° | 180.0° |
| C10 | C7 | C8 | N9 | 92.3° | 90.0° |
| C10 | C7 | C8 | H6 | 147.8° | 30.0° |
| C10 | C7 | C8 | H7 | 27.6° | 150.0° |
| C16 | C15 | C14 | H13 | 179.9° | 179.7° |
| BR1 | C16 | C15 | H14 | 0.1° | 0.0° |
| N4 | C5 | C7 | N6 | 179.7° | 180.0° |
| N4 | C5 | C7 | C8 | 179.5° | 180.0° |
| N4 | C5 | N6 | H4 | 0.0° | 0.1° |
| N4 | C5 | N6 | H5 | 120.0° | 180.0° |
| C5 | C7 | C8 | N9 | 87.8° | 90.0° |
| C7 | C5 | N6 | H4 | 179.7° | 179.9° |
| C7 | C5 | N6 | H5 | 60.3° | 0.0° |
| C5 | C7 | C8 | H6 | 32.1° | 150.0° |
| C5 | C7 | C8 | H7 | 152.3° | 30.0° |
| C8 | C7 | C5 | N6 | 0.3° | 0.0° |
| C7 | C8 | N9 | H6 | 119.9° | 119.9° |
| C7 | C8 | N9 | H7 | 119.9° | 120.0° |
| C7 | C8 | H6 | H7 | 120.3° | 120.0° |
| C7 | C8 | N9 | H8 | 180.0° | 56.0° |
| C7 | C8 | N9 | H9 | 60.0° | 180.0° |
| C5 | N6 | H4 | H5 | 120.0° | 179.9° |
| N9 | C8 | H6 | H7 | 120.3° | 120.1° |
| C8 | N9 | H8 | H9 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C8 | N9 | H8 | 60.1° | 63.9° |
| H6 | C8 | N9 | H9 | 179.9° | 60.0° |
| H7 | C8 | N9 | H8 | 60.1° | 176.0° |
| H7 | C8 | N9 | H9 | 59.9° | 60.1° |
| H11 | C12 | C13 | H12 | 0.0° | 0.0° |
| H12 | C13 | C14 | H13 | 0.1° | 0.1° |
| H13 | C14 | C15 | H14 | 0.1° | 0.1° |
| H15 | C22 | H16 | H17 | 119.9° | 120.0° |
