W0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | S | sing | 1.81Å | 1.82Å | |
| S | C4 | sing | 1.81Å | 1.82Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | O | doub | 1.21Å | 1.21Å | |
| C6 | N | sing | 1.35Å | 1.40Å | |
| N | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 109.8° | 109.5° |
| C2 | C1 | C3 | 109.5° | 109.5° |
| C2 | C1 | H3 | 108.8° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.4° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.4° |
| C | C1 | C3 | 111.4° | 109.5° |
| C | C1 | H3 | 108.7° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.4° | 109.4° |
| C1 | C3 | S | 110.7° | 109.5° |
| C3 | C1 | H3 | 108.7° | 109.4° |
| C1 | C3 | H8 | 109.1° | 109.5° |
| C1 | C3 | H9 | 109.1° | 109.5° |
| C3 | S | C4 | 100.1° | 103.0° |
| S | C3 | H8 | 109.2° | 109.4° |
| S | C3 | H9 | 109.2° | 109.5° |
| S | C4 | C5 | 108.3° | 109.5° |
| S | C4 | H6 | 109.7° | 109.5° |
| S | C4 | H7 | 109.8° | 109.5° |
| C4 | C5 | C6 | 105.4° | 109.4° |
| C4 | C5 | H4 | 110.5° | 109.4° |
| C4 | C5 | H5 | 110.5° | 109.5° |
| C5 | C4 | H6 | 109.8° | 109.4° |
| C5 | C4 | H7 | 109.7° | 109.5° |
| C5 | C6 | O | 120.5° | 120.0° |
| C5 | C6 | N | 116.5° | 119.9° |
| C6 | C5 | H4 | 110.5° | 109.5° |
| C6 | C5 | H5 | 110.5° | 109.5° |
| O | C6 | N | 122.9° | 120.0° |
| C6 | N | C7 | 125.4° | 120.0° |
| C6 | N | H16 | 117.3° | 120.1° |
| N | C7 | C11 | 120.0° | 120.5° |
| N | C7 | C8 | 121.9° | 120.5° |
| C7 | N | H16 | 117.3° | 120.0° |
| C11 | C7 | C8 | 118.0° | 119.0° |
| C7 | C11 | N1 | 123.3° | 120.7° |
| C7 | C11 | H17 | 118.4° | 119.7° |
| C7 | C8 | C9 | 119.0° | 118.4° |
| C7 | C8 | H1 | 120.5° | 120.8° |
| C11 | N1 | C10 | 117.3° | 121.8° |
| N1 | C11 | H17 | 118.3° | 119.7° |
| C8 | C9 | C10 | 118.9° | 119.2° |
| C9 | C8 | H1 | 120.5° | 120.8° |
| C8 | C9 | H2 | 120.5° | 120.4° |
| N1 | C10 | C9 | 123.4° | 120.9° |
| N1 | C10 | H18 | 118.3° | 119.5° |
| C10 | C9 | H2 | 120.5° | 120.4° |
| C9 | C10 | H18 | 118.3° | 119.6° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H12 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | C3 | 121.4° | 120.0° |
| C2 | C1 | C | H3 | 118.9° | 120.0° |
| C2 | C1 | C3 | H3 | 118.6° | 120.0° |
| C2 | C1 | C3 | S | 69.3° | 65.0° |
| C2 | C1 | C3 | H8 | 170.5° | 175.0° |
| C2 | C1 | C3 | H9 | 50.9° | 55.0° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H12 | 120.0° | 119.9° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C | H13 | 180.0° | 180.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C | C1 | C3 | H3 | 119.8° | 120.0° |
| C | C1 | C3 | S | 52.3° | 175.0° |
| C | C1 | C3 | H8 | 67.9° | 55.0° |
| C | C1 | C3 | H9 | 172.5° | 65.0° |
| C | C1 | C2 | H10 | 180.0° | 60.0° |
| C | C1 | C2 | H11 | 60.0° | 180.0° |
| C | C1 | C2 | H12 | 60.0° | 60.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 119.9° |
| C1 | C | H14 | H15 | 119.9° | 120.0° |
| C1 | C3 | S | H8 | 120.2° | 120.0° |
| C1 | C3 | S | H9 | 120.2° | 120.0° |
| C1 | C3 | S | C4 | 140.5° | 180.0° |
| C1 | C3 | H8 | H9 | 119.4° | 120.0° |
| C3 | C1 | C2 | H10 | 57.5° | 180.0° |
| C3 | C1 | C2 | H11 | 177.5° | 60.0° |
| C3 | C1 | C2 | H12 | 62.5° | 60.1° |
| C3 | C1 | C | H13 | 58.6° | 60.0° |
| C3 | C1 | C | H14 | 61.4° | 180.0° |
| C3 | C1 | C | H15 | 178.6° | 60.0° |
| C3 | S | C4 | C5 | 108.2° | 180.0° |
| S | C3 | C1 | H3 | 172.0° | 55.0° |
| C3 | S | C4 | H6 | 131.9° | 60.0° |
| C3 | S | C4 | H7 | 11.6° | 60.0° |
| S | C3 | H8 | H9 | 119.5° | 120.0° |
| S | C4 | C5 | H6 | 119.8° | 120.0° |
| S | C4 | C5 | H7 | 119.8° | 120.0° |
| S | C4 | C5 | C6 | 145.7° | 180.0° |
| S | C4 | C5 | H4 | 26.3° | 60.0° |
| S | C4 | C5 | H5 | 95.0° | 60.0° |
| S | C4 | H6 | H7 | 120.5° | 120.0° |
| C4 | S | C3 | H8 | 20.4° | 60.0° |
| C4 | S | C3 | H9 | 99.3° | 60.0° |
| C4 | C5 | C6 | H4 | 119.3° | 119.9° |
| C4 | C5 | C6 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | O | 85.6° | 0.0° |
| C4 | C5 | C6 | N | 94.4° | 180.0° |
| C4 | C5 | H4 | H5 | 121.9° | 120.0° |
| C5 | C4 | H6 | H7 | 120.5° | 120.0° |
| C5 | C6 | O | N | 180.0° | 180.0° |
| C5 | C6 | N | C7 | 179.0° | 175.3° |
| C6 | C5 | H4 | H5 | 121.9° | 120.1° |
| C6 | C5 | C4 | H6 | 94.5° | 60.0° |
| C6 | C5 | C4 | H7 | 25.9° | 60.0° |
| C5 | C6 | N | H16 | 1.0° | 4.6° |
| O | C6 | N | C7 | 1.0° | 4.7° |
| O | C6 | C5 | H4 | 33.7° | 120.0° |
| O | C6 | C5 | H5 | 155.1° | 120.0° |
| O | C6 | N | H16 | 179.0° | 175.4° |
| C6 | N | C7 | H16 | 180.0° | 179.9° |
| C6 | N | C7 | C11 | 4.0° | 145.1° |
| C6 | N | C7 | C8 | 178.0° | 35.0° |
| N | C6 | C5 | H4 | 146.3° | 60.1° |
| N | C6 | C5 | H5 | 24.9° | 60.0° |
| N | C7 | C11 | C8 | 178.1° | 179.9° |
| N | C7 | C11 | N1 | 177.7° | 179.9° |
| N | C7 | C8 | C9 | 177.6° | 180.0° |
| N | C7 | C8 | H1 | 2.4° | 0.0° |
| N | C7 | C11 | H17 | 2.3° | 0.1° |
| C7 | C11 | N1 | H17 | 180.0° | 180.0° |
| C11 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C11 | N1 | C10 | 0.0° | 0.0° |
| C11 | C7 | C8 | H1 | 179.6° | 179.9° |
| C11 | C7 | N | H16 | 176.0° | 34.8° |
| C8 | C7 | C11 | N1 | 0.4° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H2 | 179.8° | 180.0° |
| C8 | C7 | N | H16 | 2.0° | 145.1° |
| C8 | C7 | C11 | H17 | 179.6° | 180.0° |
| C11 | N1 | C10 | C9 | 0.3° | 0.0° |
| C11 | N1 | C10 | H18 | 179.7° | 180.0° |
| C8 | C9 | C10 | N1 | 0.2° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H18 | 179.8° | 180.0° |
| N1 | C10 | C9 | H18 | 180.0° | 180.0° |
| N1 | C10 | C9 | H2 | 179.8° | 179.9° |
| C10 | N1 | C11 | H17 | 180.0° | 179.9° |
| C10 | C9 | C8 | H1 | 179.8° | 180.0° |
| H1 | C8 | C9 | H2 | 0.2° | 0.0° |
| H2 | C9 | C10 | H18 | 0.2° | 0.0° |
| H3 | C1 | C3 | H8 | 51.8° | 65.0° |
| H3 | C1 | C3 | H9 | 67.8° | 175.0° |
| H3 | C1 | C2 | H10 | 61.2° | 60.0° |
| H3 | C1 | C2 | H11 | 58.8° | 60.0° |
| H3 | C1 | C2 | H12 | 178.8° | 180.0° |
| H3 | C1 | C | H13 | 61.2° | 60.0° |
| H3 | C1 | C | H14 | 178.8° | 60.0° |
| H3 | C1 | C | H15 | 58.9° | 180.0° |
| H4 | C5 | C4 | H6 | 146.2° | 180.0° |
| H4 | C5 | C4 | H7 | 93.5° | 60.0° |
| H5 | C5 | C4 | H6 | 24.9° | 60.0° |
| H5 | C5 | C4 | H7 | 145.2° | 180.0° |
| H10 | C2 | H11 | H12 | 120.0° | 120.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
