2ZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.34Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N22 | C13 | sing | 1.31Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O11 | sing | 1.43Å | 1.45Å | |
| O11 | C6 | sing | 1.36Å | 1.33Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| S10 | C2 | sing | 1.71Å | 1.73Å | Aromatic |
| N3 | C2 | doub | 1.28Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.6° | 120.9° |
| C18 | C17 | C16 | 119.3° | 119.6° |
| C18 | C17 | H11 | 120.3° | 120.2° |
| C17 | C18 | H12 | 119.7° | 119.5° |
| C18 | C19 | C20 | 119.8° | 121.1° |
| C19 | C18 | H12 | 119.7° | 119.6° |
| C18 | C19 | H13 | 120.1° | 119.5° |
| C17 | C16 | C15 | 120.4° | 121.3° |
| C17 | C16 | C21 | 120.5° | 119.7° |
| C16 | C17 | H11 | 120.3° | 120.3° |
| C19 | C20 | C21 | 120.0° | 119.7° |
| C20 | C19 | H13 | 120.1° | 119.4° |
| C19 | C20 | H14 | 120.0° | 120.1° |
| C15 | C16 | C21 | 119.1° | 119.0° |
| C16 | C15 | C14 | 119.1° | 118.1° |
| C16 | C15 | H10 | 120.5° | 120.9° |
| C16 | C21 | C20 | 119.7° | 119.0° |
| C16 | C21 | N22 | 120.7° | 119.9° |
| C15 | C14 | C13 | 120.1° | 119.9° |
| C15 | C14 | H9 | 120.0° | 120.0° |
| C14 | C15 | H10 | 120.5° | 121.0° |
| C20 | C21 | N22 | 119.6° | 121.1° |
| C21 | C20 | H14 | 120.0° | 120.1° |
| C21 | N22 | C13 | 121.1° | 121.3° |
| C14 | C13 | N22 | 120.0° | 121.8° |
| C14 | C13 | C12 | 121.0° | 119.1° |
| C13 | C14 | H9 | 119.9° | 120.1° |
| N22 | C13 | C12 | 119.1° | 119.1° |
| C13 | C12 | O11 | 112.5° | 109.5° |
| C13 | C12 | H7 | 108.7° | 109.5° |
| C13 | C12 | H8 | 108.7° | 109.5° |
| C12 | O11 | C6 | 119.3° | 117.0° |
| O11 | C12 | H7 | 108.7° | 109.4° |
| O11 | C12 | H8 | 108.7° | 109.5° |
| O11 | C6 | C7 | 118.1° | 119.7° |
| O11 | C6 | C5 | 117.6° | 119.8° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | C5 | 124.2° | 120.5° |
| C6 | C7 | H5 | 120.2° | 119.9° |
| C7 | C8 | C9 | 115.0° | 120.2° |
| C8 | C7 | H5 | 120.1° | 120.0° |
| C7 | C8 | H6 | 122.5° | 119.9° |
| C6 | C5 | C4 | 116.9° | 120.3° |
| C6 | C5 | H4 | 121.6° | 119.8° |
| C8 | C9 | C4 | 126.1° | 120.4° |
| C8 | C9 | S10 | 131.9° | 131.6° |
| C9 | C8 | H6 | 122.5° | 119.9° |
| C5 | C4 | C9 | 118.0° | 118.6° |
| C5 | C4 | N3 | 125.4° | 129.6° |
| C4 | C5 | H4 | 121.5° | 119.9° |
| C4 | C9 | S10 | 102.0° | 108.0° |
| C9 | C4 | N3 | 116.6° | 111.8° |
| C9 | S10 | C2 | 99.6° | 90.8° |
| C4 | N3 | C2 | 120.0° | 117.8° |
| S10 | C2 | N3 | 101.9° | 111.5° |
| S10 | C2 | C1 | 125.4° | 124.3° |
| N3 | C2 | C1 | 132.7° | 124.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | C15 | 179.9° | 179.9° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C17 | C18 | C19 | H13 | 179.8° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C17 | H11 | 179.9° | 180.0° |
| C18 | C19 | C20 | H14 | 179.7° | 180.0° |
| C17 | C16 | C15 | C21 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.0° |
| C17 | C16 | C21 | N22 | 179.7° | 179.7° |
| C17 | C16 | C15 | H10 | 0.1° | 0.0° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.0° | 0.0° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 179.9° | 179.7° |
| C20 | C19 | C18 | H12 | 179.8° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 180.0° |
| C15 | C16 | C21 | N22 | 0.2° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H9 | 179.9° | 179.9° |
| C15 | C16 | C17 | H11 | 0.1° | 0.0° |
| C21 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C21 | C20 | N22 | 179.9° | 179.7° |
| C16 | C21 | N22 | C13 | 0.3° | 0.6° |
| C21 | C16 | C15 | H10 | 180.0° | 180.0° |
| C21 | C16 | C17 | H11 | 179.7° | 180.0° |
| C16 | C21 | C20 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | N22 | 0.1° | 0.2° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C20 | C21 | N22 | C13 | 179.8° | 179.8° |
| C21 | C20 | C19 | H13 | 179.7° | 180.0° |
| C21 | N22 | C13 | C14 | 0.2° | 0.5° |
| C21 | N22 | C13 | C12 | 179.7° | 179.7° |
| N22 | C21 | C20 | H14 | 0.1° | 0.4° |
| C14 | C13 | N22 | C12 | 179.9° | 179.8° |
| C14 | C13 | C12 | O11 | 8.6° | 0.1° |
| C14 | C13 | C12 | H7 | 129.1° | 120.0° |
| C14 | C13 | C12 | H8 | 111.8° | 120.0° |
| C13 | C14 | C15 | H10 | 179.9° | 180.0° |
| N22 | C13 | C12 | O11 | 171.3° | 179.7° |
| N22 | C13 | C12 | H7 | 50.8° | 59.8° |
| N22 | C13 | C12 | H8 | 68.3° | 60.2° |
| N22 | C13 | C14 | H9 | 180.0° | 179.8° |
| C13 | C12 | O11 | H7 | 120.4° | 120.0° |
| C13 | C12 | O11 | H8 | 120.5° | 120.1° |
| C13 | C12 | O11 | C6 | 153.1° | 180.0° |
| C13 | C12 | H7 | H8 | 118.6° | 120.1° |
| C12 | C13 | C14 | H9 | 0.1° | 0.0° |
| C12 | O11 | C6 | C7 | 122.5° | 0.0° |
| C12 | O11 | C6 | C5 | 57.6° | 180.0° |
| O11 | C12 | H7 | H8 | 118.6° | 119.9° |
| O11 | C6 | C7 | C5 | 179.9° | 180.0° |
| O11 | C6 | C7 | C8 | 179.8° | 180.0° |
| O11 | C6 | C5 | C4 | 179.7° | 180.0° |
| O11 | C6 | C5 | H4 | 0.3° | 0.0° |
| O11 | C6 | C7 | H5 | 0.2° | 0.0° |
| C6 | O11 | C12 | H7 | 32.6° | 60.0° |
| C6 | O11 | C12 | H8 | 86.5° | 59.9° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C7 | C8 | C9 | S10 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.2° | 0.0° |
| C6 | C5 | C4 | N3 | 179.8° | 179.9° |
| C5 | C6 | C7 | H5 | 179.7° | 179.9° |
| C8 | C9 | C4 | C5 | 0.0° | 0.1° |
| C8 | C9 | C4 | S10 | 179.8° | 179.8° |
| C8 | C9 | C4 | N3 | 180.0° | 180.0° |
| C8 | C9 | S10 | C2 | 179.9° | 179.9° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C5 | C4 | C9 | N3 | 180.0° | 179.9° |
| C5 | C4 | C9 | S10 | 179.8° | 179.7° |
| C5 | C4 | N3 | C2 | 179.9° | 179.9° |
| C4 | C9 | S10 | C2 | 0.3° | 0.2° |
| C9 | C4 | N3 | C2 | 0.1° | 0.0° |
| C9 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C9 | C8 | H6 | 180.0° | 179.9° |
| S10 | C9 | C4 | N3 | 0.2° | 0.2° |
| C9 | S10 | C2 | N3 | 0.3° | 0.3° |
| C9 | S10 | C2 | C1 | 179.8° | 180.0° |
| S10 | C9 | C8 | H6 | 0.3° | 0.3° |
| C4 | N3 | C2 | S10 | 0.3° | 0.2° |
| C4 | N3 | C2 | C1 | 179.8° | 180.0° |
| N3 | C4 | C5 | H4 | 0.2° | 0.1° |
| S10 | C2 | N3 | C1 | 179.9° | 179.7° |
| S10 | C2 | C1 | H1 | 0.0° | 90.3° |
| S10 | C2 | C1 | H2 | 120.0° | 29.7° |
| S10 | C2 | C1 | H3 | 120.0° | 149.7° |
| N3 | C2 | C1 | H1 | 179.9° | 90.0° |
| N3 | C2 | C1 | H2 | 59.9° | 150.0° |
| N3 | C2 | C1 | H3 | 60.1° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H9 | C14 | C15 | H10 | 0.1° | 0.0° |
| H11 | C17 | C18 | H12 | 0.1° | 0.0° |
| H12 | C18 | C19 | H13 | 0.2° | 0.0° |
| H13 | C19 | C20 | H14 | 0.3° | 0.0° |
