R3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.36Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | N12 | sing | 1.46Å | 1.48Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| N12 | C21 | sing | 1.34Å | 1.36Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | S16 | sing | 1.70Å | 1.71Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.76Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.42Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | N20 | sing | 1.35Å | 1.35Å | |
| N20 | C21 | sing | 1.34Å | 1.35Å | |
| N20 | O23 | sing | 1.42Å | 1.42Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C1 | C6 | C5 | 119.9° | 120.1° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.0° | 119.9° |
| C3 | C4 | O10 | 119.7° | 119.4° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C5 | C4 | O10 | 121.3° | 120.7° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C4 | C5 | O7 | 120.0° | 120.8° |
| C4 | O10 | C9 | 119.0° | 116.7° |
| C6 | C5 | O7 | 119.5° | 119.4° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | O7 | C8 | 116.7° | 116.7° |
| O7 | C8 | C9 | 110.5° | 108.3° |
| O7 | C8 | H8 | 109.2° | 109.7° |
| O7 | C8 | H8A | 109.2° | 109.7° |
| C8 | C9 | O10 | 108.5° | 108.3° |
| C8 | C9 | C11 | 112.1° | 109.8° |
| C9 | C8 | H8 | 109.2° | 109.7° |
| C9 | C8 | H8A | 109.2° | 109.7° |
| C8 | C9 | H9 | 107.8° | 109.7° |
| O10 | C9 | C11 | 111.7° | 109.7° |
| O10 | C9 | H9 | 109.0° | 109.7° |
| C9 | C11 | N12 | 114.7° | 109.5° |
| C11 | C9 | H9 | 107.7° | 109.7° |
| C9 | C11 | H11 | 108.1° | 109.4° |
| C9 | C11 | H11A | 108.1° | 109.4° |
| C11 | N12 | C13 | 119.0° | 119.7° |
| C11 | N12 | C21 | 121.5° | 119.8° |
| N12 | C11 | H11 | 108.1° | 109.5° |
| N12 | C11 | H11A | 108.1° | 109.5° |
| C13 | N12 | C21 | 119.4° | 120.5° |
| N12 | C13 | C14 | 129.6° | 129.8° |
| N12 | C13 | C17 | 118.4° | 118.1° |
| N12 | C21 | N20 | 122.4° | 121.7° |
| N12 | C21 | O22 | 119.6° | 119.1° |
| C14 | C13 | C17 | 112.0° | 112.1° |
| C13 | C14 | C15 | 115.4° | 115.6° |
| C13 | C14 | H14 | 122.3° | 122.2° |
| C13 | C17 | S16 | 109.3° | 109.3° |
| C13 | C17 | C18 | 119.8° | 119.3° |
| C14 | C15 | S16 | 111.7° | 111.3° |
| C15 | C14 | H14 | 122.3° | 122.2° |
| C14 | C15 | H15 | 124.2° | 124.3° |
| C15 | S16 | C17 | 91.7° | 91.8° |
| S16 | C15 | H15 | 124.1° | 124.4° |
| S16 | C17 | C18 | 130.9° | 131.5° |
| C17 | C18 | O19 | 120.4° | 120.1° |
| C17 | C18 | N20 | 119.5° | 119.7° |
| O19 | C18 | N20 | 120.1° | 120.2° |
| C18 | N20 | C21 | 120.5° | 120.7° |
| C18 | N20 | O23 | 119.0° | 119.6° |
| C21 | N20 | O23 | 120.5° | 119.6° |
| N20 | C21 | O22 | 118.0° | 119.1° |
| N20 | O23 | HO23 | 109.5° | 114.0° |
| H8 | C8 | H8A | 109.5° | 109.7° |
| H11 | C11 | H11A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O7 | 179.8° | 179.7° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | O10 | 179.7° | 179.7° |
| C3 | C2 | C1 | H1 | 179.7° | 179.6° |
| C3 | C4 | C5 | O10 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | O7 | 179.9° | 179.7° |
| C3 | C4 | O10 | C9 | 169.5° | 162.9° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | O7 | 179.8° | 179.8° |
| C4 | C5 | O7 | C8 | 20.9° | 17.5° |
| C5 | C4 | O10 | C9 | 10.8° | 17.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| O10 | C4 | C5 | C6 | 179.8° | 179.6° |
| O10 | C4 | C5 | O7 | 0.4° | 0.6° |
| C4 | O10 | C9 | C8 | 37.0° | 46.2° |
| C4 | O10 | C9 | C11 | 161.1° | 165.9° |
| O10 | C4 | C3 | H3 | 0.3° | 0.4° |
| C4 | O10 | C9 | H9 | 80.0° | 73.5° |
| C6 | C5 | O7 | C8 | 159.2° | 162.7° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C5 | O7 | C8 | C9 | 48.1° | 46.3° |
| O7 | C5 | C6 | H6 | 0.2° | 0.2° |
| C5 | O7 | C8 | H8 | 72.0° | 73.4° |
| C5 | O7 | C8 | H8A | 168.3° | 166.0° |
| O7 | C8 | C9 | H8 | 120.2° | 119.7° |
| O7 | C8 | C9 | H8A | 120.1° | 119.7° |
| O7 | C8 | C9 | O10 | 54.7° | 59.7° |
| O7 | C8 | C9 | C11 | 178.5° | 179.4° |
| O7 | C8 | H8 | H8A | 119.6° | 120.6° |
| O7 | C8 | C9 | H9 | 63.2° | 60.0° |
| C8 | C9 | O10 | C11 | 124.1° | 119.7° |
| C8 | C9 | O10 | H9 | 117.1° | 119.7° |
| C8 | C9 | C11 | H9 | 118.3° | 120.6° |
| C8 | C9 | C11 | N12 | 40.0° | 180.0° |
| C9 | C8 | H8 | H8A | 119.5° | 120.6° |
| C8 | C9 | C11 | H11 | 80.8° | 59.9° |
| C8 | C9 | C11 | H11A | 160.7° | 59.9° |
| O10 | C9 | C11 | H9 | 119.6° | 120.6° |
| O10 | C9 | C11 | N12 | 82.1° | 61.2° |
| O10 | C9 | C8 | H8 | 65.5° | 60.0° |
| O10 | C9 | C8 | H8A | 174.8° | 179.4° |
| O10 | C9 | C11 | H11 | 157.2° | 58.9° |
| O10 | C9 | C11 | H11A | 38.7° | 178.8° |
| C9 | C11 | N12 | H11 | 120.7° | 120.0° |
| C9 | C11 | N12 | H11A | 120.8° | 120.0° |
| C9 | C11 | N12 | C13 | 83.7° | 90.0° |
| C9 | C11 | N12 | C21 | 96.9° | 90.3° |
| C11 | C9 | C8 | H8 | 58.3° | 59.7° |
| C11 | C9 | C8 | H8A | 61.4° | 60.9° |
| C9 | C11 | H11 | H11A | 117.6° | 119.9° |
| C11 | N12 | C13 | C21 | 179.4° | 179.7° |
| C11 | N12 | C13 | C14 | 0.1° | 0.0° |
| C11 | N12 | C13 | C17 | 179.9° | 180.0° |
| C11 | N12 | C21 | N20 | 180.0° | 179.8° |
| C11 | N12 | C21 | O22 | 0.4° | 0.0° |
| N12 | C11 | C9 | H9 | 158.3° | 59.4° |
| N12 | C11 | H11 | H11A | 117.6° | 120.0° |
| N12 | C13 | C14 | C17 | 179.8° | 180.0° |
| N12 | C13 | C14 | C15 | 180.0° | 180.0° |
| N12 | C13 | C17 | S16 | 179.9° | 180.0° |
| N12 | C13 | C17 | C18 | 0.1° | 0.0° |
| C13 | N12 | C21 | N20 | 0.6° | 0.5° |
| C13 | N12 | C21 | O22 | 179.7° | 179.8° |
| C13 | N12 | C11 | H11 | 155.6° | 30.0° |
| C13 | N12 | C11 | H11A | 37.1° | 150.0° |
| N12 | C13 | C14 | H14 | 0.1° | 0.1° |
| C21 | N12 | C13 | C14 | 179.3° | 179.7° |
| C21 | N12 | C13 | C17 | 0.5° | 0.2° |
| N12 | C21 | N20 | C18 | 0.2° | 0.5° |
| N12 | C21 | N20 | O22 | 179.7° | 179.7° |
| N12 | C21 | N20 | O23 | 179.7° | 179.7° |
| C21 | N12 | C11 | H11 | 23.8° | 149.7° |
| C21 | N12 | C11 | H11A | 142.3° | 29.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | S16 | 0.0° | 0.0° |
| C14 | C13 | C17 | S16 | 0.3° | 0.0° |
| C14 | C13 | C17 | C18 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C17 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C17 | S16 | C15 | 0.3° | 0.0° |
| C13 | C17 | S16 | C18 | 180.0° | 180.0° |
| C13 | C17 | C18 | O19 | 179.9° | 180.0° |
| C13 | C17 | C18 | N20 | 0.2° | 0.0° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C14 | C15 | S16 | H15 | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 0.2° | 0.0° |
| C15 | S16 | C17 | C18 | 179.7° | 180.0° |
| S16 | C15 | C14 | H14 | 179.9° | 180.0° |
| S16 | C17 | C18 | O19 | 0.1° | 0.0° |
| S16 | C17 | C18 | N20 | 179.7° | 180.0° |
| C17 | S16 | C15 | H15 | 179.8° | 180.0° |
| C17 | C18 | O19 | N20 | 179.9° | 179.9° |
| C17 | C18 | N20 | C21 | 0.2° | 0.2° |
| C17 | C18 | N20 | O23 | 179.9° | 180.0° |
| O19 | C18 | N20 | C21 | 179.9° | 179.7° |
| O19 | C18 | N20 | O23 | 0.0° | 0.1° |
| C18 | N20 | C21 | O23 | 179.9° | 179.8° |
| C18 | N20 | C21 | O22 | 179.9° | 179.8° |
| C18 | N20 | O23 | HO23 | 179.9° | 0.1° |
| C21 | N20 | O23 | HO23 | 0.0° | 179.7° |
| O23 | N20 | C21 | O22 | 0.0° | 0.1° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H1 | C1 | C6 | H6 | 0.3° | 0.3° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H8 | C8 | C9 | H9 | 176.6° | 179.7° |
| H8A | C8 | C9 | H9 | 56.9° | 59.7° |
| H9 | C9 | C11 | H11 | 37.6° | 179.5° |
| H9 | C9 | C11 | H11A | 81.0° | 60.7° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
