ZW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O3 | doub | 1.21Å | 1.20Å | |
| C2 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C5 | sing | 1.40Å | 1.35Å | |
| C5 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
| C5 | N21 | sing | 1.34Å | 1.32Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N7 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| C9 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.41Å | |
| C11 | S12 | sing | 1.78Å | 1.81Å | |
| C11 | C16 | sing | 1.47Å | 1.44Å | |
| S12 | C13 | sing | 1.77Å | 1.74Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N15 | sing | 1.34Å | 1.31Å | |
| N15 | C16 | sing | 1.32Å | 1.24Å | |
| C16 | O17 | doub | 1.22Å | 1.18Å | |
| C18 | C19 | doub | 1.36Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 119.8° | 120.0° |
| C1 | C2 | N4 | 116.1° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| O3 | C2 | N4 | 124.0° | 120.0° |
| C2 | N4 | C5 | 131.0° | 120.0° |
| C2 | N4 | H4 | 114.5° | 119.9° |
| N4 | C5 | C6 | 129.2° | 125.7° |
| N4 | C5 | N21 | 121.0° | 125.8° |
| C5 | N4 | H4 | 114.5° | 120.0° |
| C6 | C5 | N21 | 109.7° | 108.5° |
| C5 | C6 | N7 | 108.6° | 107.0° |
| C5 | C6 | H6 | 125.7° | 126.5° |
| C5 | N21 | C20 | 107.1° | 109.3° |
| C6 | N7 | C8 | 133.6° | 132.3° |
| C6 | N7 | C20 | 104.8° | 107.1° |
| N7 | C6 | H6 | 125.7° | 126.5° |
| C8 | N7 | C20 | 121.6° | 120.7° |
| N7 | C8 | C9 | 119.9° | 120.3° |
| N7 | C8 | H8 | 120.0° | 119.8° |
| N7 | C20 | C19 | 117.4° | 120.0° |
| N7 | C20 | N21 | 109.8° | 108.1° |
| C8 | C9 | C10 | 127.2° | 120.1° |
| C8 | C9 | C18 | 118.2° | 119.8° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C10 | C9 | C18 | 114.6° | 120.2° |
| C9 | C10 | C11 | 125.5° | 120.0° |
| C9 | C10 | H10 | 117.2° | 119.9° |
| C9 | C18 | C19 | 120.2° | 119.5° |
| C9 | C18 | H18 | 119.9° | 120.3° |
| C10 | C11 | S12 | 133.9° | 128.0° |
| C10 | C11 | C16 | 124.2° | 127.9° |
| C11 | C10 | H10 | 117.3° | 120.1° |
| S12 | C11 | C16 | 101.9° | 104.1° |
| C11 | S12 | C13 | 94.1° | 94.6° |
| C11 | C16 | N15 | 115.1° | 115.0° |
| C11 | C16 | O17 | 124.9° | 122.5° |
| S12 | C13 | O14 | 127.6° | 126.6° |
| S12 | C13 | N15 | 104.9° | 106.9° |
| O14 | C13 | N15 | 127.5° | 126.5° |
| C13 | N15 | C16 | 124.0° | 119.5° |
| C13 | N15 | H15 | 118.0° | 120.3° |
| N15 | C16 | O17 | 120.0° | 122.5° |
| C16 | N15 | H15 | 118.0° | 120.2° |
| C18 | C19 | C20 | 122.7° | 119.7° |
| C19 | C18 | H18 | 119.9° | 120.2° |
| C18 | C19 | H19 | 118.6° | 120.1° |
| C19 | C20 | N21 | 132.9° | 131.9° |
| C20 | C19 | H19 | 118.6° | 120.1° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | N4 | 176.6° | 180.0° |
| C1 | C2 | N4 | C5 | 177.9° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | N4 | H4 | 2.1° | 0.0° |
| O3 | C2 | N4 | C5 | 5.4° | 0.1° |
| O3 | C2 | C1 | H11C | 0.0° | 0.0° |
| O3 | C2 | C1 | H12C | 120.0° | 120.0° |
| O3 | C2 | C1 | H13C | 120.0° | 120.1° |
| O3 | C2 | N4 | H4 | 174.6° | 180.0° |
| C2 | N4 | C5 | H4 | 180.0° | 180.0° |
| C2 | N4 | C5 | C6 | 4.0° | 0.0° |
| C2 | N4 | C5 | N21 | 178.2° | 179.7° |
| N4 | C2 | C1 | H11C | 176.9° | 179.9° |
| N4 | C2 | C1 | H12C | 63.1° | 60.0° |
| N4 | C2 | C1 | H13C | 56.9° | 60.0° |
| N4 | C5 | C6 | N21 | 178.0° | 179.7° |
| N4 | C5 | C6 | N7 | 176.8° | 180.0° |
| N4 | C5 | N21 | C20 | 177.2° | 179.9° |
| N4 | C5 | C6 | H6 | 3.2° | 0.1° |
| C5 | C6 | N7 | H6 | 180.0° | 179.9° |
| C5 | C6 | N7 | C8 | 178.9° | 180.0° |
| C5 | C6 | N7 | C20 | 0.8° | 0.0° |
| C6 | C5 | N21 | C20 | 1.0° | 0.4° |
| C6 | C5 | N4 | H4 | 176.1° | 180.0° |
| N21 | C5 | C6 | N7 | 1.2° | 0.3° |
| C5 | N21 | C20 | N7 | 0.5° | 0.4° |
| C5 | N21 | C20 | C19 | 178.7° | 179.9° |
| N21 | C5 | N4 | H4 | 1.8° | 0.3° |
| N21 | C5 | C6 | H6 | 178.8° | 179.8° |
| C6 | N7 | C8 | C20 | 179.7° | 180.0° |
| C6 | N7 | C8 | C9 | 178.9° | 180.0° |
| C6 | N7 | C20 | C19 | 179.5° | 180.0° |
| C6 | N7 | C20 | N21 | 0.2° | 0.2° |
| C6 | N7 | C8 | H8 | 1.1° | 0.1° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 180.0° | 180.0° |
| N7 | C8 | C9 | C18 | 0.1° | 0.1° |
| C8 | N7 | C20 | C19 | 0.2° | 0.0° |
| C8 | N7 | C20 | N21 | 179.5° | 179.8° |
| C8 | N7 | C6 | H6 | 1.1° | 0.1° |
| C20 | N7 | C8 | C9 | 0.8° | 0.0° |
| N7 | C20 | C19 | C18 | 1.0° | 0.0° |
| N7 | C20 | C19 | N21 | 179.1° | 179.7° |
| C20 | N7 | C6 | H6 | 179.2° | 179.9° |
| C20 | N7 | C8 | H8 | 179.2° | 180.0° |
| N7 | C20 | C19 | H19 | 178.9° | 180.0° |
| C8 | C9 | C10 | C18 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 14.7° | 48.3° |
| C8 | C9 | C18 | C19 | 1.1° | 0.1° |
| C8 | C9 | C10 | H10 | 165.3° | 131.8° |
| C8 | C9 | C18 | H18 | 178.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | S12 | 0.4° | 6.5° |
| C9 | C10 | C11 | C16 | 179.7° | 173.8° |
| C10 | C9 | C18 | C19 | 178.8° | 180.0° |
| C10 | C9 | C8 | H8 | 0.0° | 0.1° |
| C10 | C9 | C18 | H18 | 1.2° | 0.1° |
| C18 | C9 | C10 | C11 | 165.4° | 131.7° |
| C9 | C18 | C19 | H18 | 180.0° | 179.9° |
| C9 | C18 | C19 | C20 | 1.7° | 0.1° |
| C18 | C9 | C8 | H8 | 179.9° | 180.0° |
| C18 | C9 | C10 | H10 | 14.6° | 48.2° |
| C9 | C18 | C19 | H19 | 178.3° | 180.0° |
| C10 | C11 | S12 | C16 | 179.9° | 179.7° |
| C10 | C11 | S12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C16 | N15 | 179.8° | 179.8° |
| C10 | C11 | C16 | O17 | 1.1° | 0.0° |
| C11 | S12 | C13 | O14 | 177.9° | 180.0° |
| C11 | S12 | C13 | N15 | 1.1° | 0.0° |
| S12 | C11 | C16 | N15 | 0.1° | 0.5° |
| S12 | C11 | C16 | O17 | 178.8° | 179.7° |
| S12 | C11 | C10 | H10 | 179.6° | 173.4° |
| C16 | C11 | S12 | C13 | 0.6° | 0.3° |
| C11 | C16 | N15 | C13 | 1.1° | 0.5° |
| C11 | C16 | N15 | O17 | 178.7° | 179.8° |
| C16 | C11 | C10 | H10 | 0.3° | 6.2° |
| C11 | C16 | N15 | H15 | 178.9° | 179.8° |
| S12 | C13 | O14 | N15 | 178.8° | 179.9° |
| S12 | C13 | N15 | C16 | 1.5° | 0.3° |
| S12 | C13 | N15 | H15 | 178.5° | 179.9° |
| O14 | C13 | N15 | C16 | 177.5° | 179.7° |
| O14 | C13 | N15 | H15 | 2.5° | 0.0° |
| C13 | N15 | C16 | H15 | 180.0° | 179.6° |
| C13 | N15 | C16 | O17 | 179.9° | 179.7° |
| O17 | C16 | N15 | H15 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 178.1° | 179.7° |
| C20 | C19 | C18 | H18 | 178.3° | 180.0° |
| N21 | C20 | C19 | H19 | 1.9° | 0.3° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.8° | 0.1° |
