A1EJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C14 | sing | 1.51Å | 1.51Å | |
| CL19 | C2 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N6 | sing | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.45Å | |
| C13 | C10 | sing | 1.48Å | 1.49Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.40Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.36Å | |
| N7 | C8 | sing | 1.34Å | 1.36Å | |
| C9 | C8 | sing | 1.46Å | 1.45Å | |
| C9 | N12 | sing | 1.39Å | 1.35Å | |
| C8 | O11 | doub | 1.22Å | 1.23Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| N12 | H10 | sing | 0.97Å | 1.00Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| O20 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C14 | C15 | 119.7° | 120.0° |
| C21 | C14 | C13 | 122.5° | 120.0° |
| C14 | C21 | H4 | 109.5° | 109.5° |
| C14 | C21 | H5 | 109.5° | 109.5° |
| C14 | C21 | H6 | 109.5° | 109.4° |
| CL19 | C2 | C1 | 120.6° | 120.2° |
| CL19 | C2 | C3 | 119.2° | 120.2° |
| C2 | C1 | N6 | 122.7° | 121.2° |
| C1 | C2 | C3 | 120.2° | 119.6° |
| C2 | C1 | H7 | 118.7° | 119.4° |
| C1 | N6 | C5 | 118.1° | 121.5° |
| N6 | C1 | H7 | 118.6° | 119.4° |
| C14 | C15 | C16 | 122.1° | 120.2° |
| C15 | C14 | C13 | 117.8° | 120.0° |
| C14 | C15 | H1 | 119.0° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.2° |
| C16 | C15 | H1 | 119.0° | 119.9° |
| C15 | C16 | H2 | 120.1° | 119.9° |
| C14 | C13 | C10 | 119.8° | 120.1° |
| C14 | C13 | C18 | 120.1° | 119.8° |
| C2 | C3 | C4 | 117.9° | 118.3° |
| C2 | C3 | H8 | 121.1° | 120.8° |
| N6 | C5 | C4 | 122.2° | 120.4° |
| N6 | C5 | C10 | 120.9° | 120.4° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | O20 | 120.1° | 119.9° |
| C17 | C16 | H2 | 120.2° | 119.9° |
| C3 | C4 | C5 | 119.0° | 118.9° |
| C3 | C4 | N7 | 120.7° | 120.4° |
| C4 | C3 | H8 | 121.1° | 120.8° |
| C4 | C5 | C10 | 117.0° | 119.2° |
| C5 | C4 | N7 | 120.3° | 120.7° |
| C5 | C10 | C13 | 118.9° | 120.8° |
| C5 | C10 | C9 | 119.6° | 118.4° |
| C10 | C13 | C18 | 120.1° | 120.1° |
| C13 | C10 | C9 | 121.5° | 120.8° |
| C13 | C18 | C17 | 120.5° | 119.8° |
| C13 | C18 | H3 | 119.7° | 120.1° |
| C4 | N7 | C8 | 125.4° | 121.6° |
| C4 | N7 | H11 | 117.3° | 119.3° |
| C10 | C9 | C8 | 122.9° | 119.3° |
| C10 | C9 | N12 | 121.7° | 120.4° |
| C18 | C17 | O20 | 120.1° | 120.0° |
| C17 | C18 | H3 | 119.7° | 120.1° |
| C17 | O20 | H12 | 109.5° | 114.0° |
| N7 | C8 | C9 | 114.8° | 120.9° |
| N7 | C8 | O11 | 120.4° | 119.6° |
| C8 | N7 | H11 | 117.3° | 119.2° |
| C8 | C9 | N12 | 115.4° | 120.4° |
| C9 | C8 | O11 | 124.8° | 119.5° |
| C9 | N12 | H9 | 109.5° | 120.0° |
| C9 | N12 | H10 | 109.5° | 120.0° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H9 | N12 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C14 | C15 | C13 | 179.9° | 179.9° |
| C21 | C14 | C15 | C16 | 180.0° | 180.0° |
| C21 | C14 | C13 | C10 | 0.4° | 0.0° |
| C21 | C14 | C13 | C18 | 180.0° | 179.7° |
| C21 | C14 | C15 | H1 | 0.0° | 0.1° |
| C14 | C21 | H4 | H5 | 120.0° | 120.0° |
| C14 | C21 | H4 | H6 | 120.0° | 119.9° |
| C14 | C21 | H5 | H6 | 120.0° | 120.0° |
| CL19 | C2 | C1 | C3 | 180.0° | 180.0° |
| CL19 | C2 | C1 | N6 | 180.0° | 180.0° |
| CL19 | C2 | C3 | C4 | 180.0° | 180.0° |
| CL19 | C2 | C1 | H7 | 0.0° | 0.1° |
| CL19 | C2 | C3 | H8 | 0.0° | 0.0° |
| C2 | C1 | N6 | H7 | 180.0° | 179.9° |
| C2 | C1 | N6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H8 | 179.9° | 180.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | N6 | C5 | C4 | 0.1° | 0.0° |
| C1 | N6 | C5 | C10 | 180.0° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | C10 | 179.7° | 179.9° |
| C15 | C14 | C13 | C18 | 0.1° | 0.2° |
| C14 | C15 | C16 | H2 | 179.9° | 180.0° |
| C15 | C14 | C21 | H4 | 90.0° | 89.9° |
| C15 | C14 | C21 | H5 | 150.0° | 150.0° |
| C15 | C14 | C21 | H6 | 30.0° | 30.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H2 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | O20 | 180.0° | 180.0° |
| C14 | C13 | C10 | C5 | 88.8° | 105.0° |
| C14 | C13 | C10 | C18 | 179.6° | 179.7° |
| C14 | C13 | C10 | C9 | 91.2° | 75.3° |
| C14 | C13 | C18 | C17 | 0.0° | 0.2° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C18 | H3 | 180.0° | 179.8° |
| C13 | C14 | C21 | H4 | 90.1° | 90.0° |
| C13 | C14 | C21 | H5 | 29.9° | 30.0° |
| C13 | C14 | C21 | H6 | 149.9° | 150.1° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 179.9° | 180.0° |
| N6 | C5 | C4 | C3 | 0.1° | 0.0° |
| N6 | C5 | C4 | C10 | 180.0° | 180.0° |
| N6 | C5 | C10 | C13 | 0.1° | 0.3° |
| N6 | C5 | C4 | N7 | 180.0° | 180.0° |
| N6 | C5 | C10 | C9 | 179.9° | 180.0° |
| C5 | N6 | C1 | H7 | 179.9° | 180.0° |
| C16 | C17 | C18 | C13 | 0.0° | 0.0° |
| C16 | C17 | C18 | O20 | 180.0° | 179.7° |
| C17 | C16 | C15 | H1 | 179.9° | 179.7° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | O20 | H12 | 180.0° | 90.0° |
| C3 | C4 | C5 | N7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C3 | C4 | N7 | C8 | 179.9° | 179.7° |
| C3 | C4 | N7 | H11 | 0.1° | 0.0° |
| C4 | C5 | C10 | C13 | 179.9° | 179.7° |
| C4 | C5 | C10 | C9 | 0.1° | 0.0° |
| C5 | C4 | N7 | C8 | 0.1° | 0.3° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C5 | C4 | N7 | H11 | 180.0° | 180.0° |
| C5 | C10 | C13 | C9 | 180.0° | 179.7° |
| C5 | C10 | C13 | C18 | 91.7° | 74.7° |
| C10 | C5 | C4 | N7 | 0.0° | 0.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.2° |
| C5 | C10 | C9 | N12 | 180.0° | 179.7° |
| C10 | C13 | C18 | C17 | 179.6° | 180.0° |
| C13 | C10 | C9 | C8 | 179.9° | 180.0° |
| C13 | C10 | C9 | N12 | 0.0° | 0.0° |
| C10 | C13 | C18 | H3 | 0.4° | 0.0° |
| C18 | C13 | C10 | C9 | 88.3° | 105.0° |
| C13 | C18 | C17 | H3 | 180.0° | 180.0° |
| C13 | C18 | C17 | O20 | 180.0° | 179.7° |
| C4 | N7 | C8 | H11 | 180.0° | 179.7° |
| C4 | N7 | C8 | C9 | 0.0° | 0.5° |
| C4 | N7 | C8 | O11 | 180.0° | 180.0° |
| N7 | C4 | C3 | H8 | 0.0° | 0.0° |
| C10 | C9 | C8 | N7 | 0.0° | 0.5° |
| C10 | C9 | C8 | N12 | 179.9° | 179.9° |
| C10 | C9 | C8 | O11 | 179.9° | 180.0° |
| C10 | C9 | N12 | H9 | 180.0° | 0.0° |
| C10 | C9 | N12 | H10 | 60.0° | 180.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C18 | C17 | O20 | H12 | 0.0° | 89.7° |
| O20 | C17 | C16 | H2 | 0.0° | 0.3° |
| O20 | C17 | C18 | H3 | 0.0° | 0.3° |
| N7 | C8 | C9 | O11 | 180.0° | 179.5° |
| N7 | C8 | C9 | N12 | 180.0° | 179.4° |
| C8 | C9 | N12 | H9 | 0.1° | 179.9° |
| C8 | C9 | N12 | H10 | 119.9° | 0.1° |
| C9 | C8 | N7 | H11 | 180.0° | 179.8° |
| N12 | C9 | C8 | O11 | 0.0° | 0.0° |
| C9 | N12 | H9 | H10 | 120.0° | 180.0° |
| O11 | C8 | N7 | H11 | 0.0° | 0.3° |
| H1 | C15 | C16 | H2 | 0.1° | 0.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
