RWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.50Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.50Å | 1.51Å | |
| C18 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| C2 | N | sing | 1.48Å | 1.47Å | |
| C2 | C1 | sing | 1.52Å | 1.54Å | |
| C9 | C1 | sing | 1.51Å | 1.55Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| N | S | sing | 1.67Å | 1.63Å | |
| C1 | C8 | sing | 1.50Å | 1.53Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C3 | sing | 1.77Å | 1.75Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 114.0° | 110.5° |
| C14 | C13 | C12 | 120.7° | 118.5° |
| C14 | C13 | C18 | 121.4° | 122.5° |
| C13 | C14 | H17 | 108.3° | 109.3° |
| C13 | C14 | H18 | 108.3° | 109.3° |
| C14 | C15 | C16 | 111.1° | 108.5° |
| C14 | C15 | H5 | 109.1° | 109.7° |
| C14 | C15 | H6 | 109.1° | 109.8° |
| C15 | C14 | H17 | 108.3° | 109.3° |
| C15 | C14 | H18 | 108.3° | 109.3° |
| C13 | C12 | N2 | 124.5° | 121.2° |
| C12 | C13 | C18 | 117.9° | 119.0° |
| C13 | C12 | H19 | 117.7° | 119.4° |
| C12 | N2 | C11 | 117.5° | 121.7° |
| N2 | C12 | H19 | 117.7° | 119.4° |
| C13 | C18 | C17 | 121.1° | 122.9° |
| C13 | C18 | C10 | 118.5° | 118.5° |
| C15 | C16 | C17 | 110.7° | 108.4° |
| C16 | C15 | H5 | 109.1° | 109.6° |
| C16 | C15 | H6 | 109.0° | 109.6° |
| C15 | C16 | H15 | 109.2° | 109.6° |
| C15 | C16 | H16 | 109.1° | 109.7° |
| C16 | C17 | C18 | 113.0° | 110.4° |
| C16 | C17 | H7 | 108.6° | 109.3° |
| C16 | C17 | H8 | 108.6° | 109.1° |
| C17 | C16 | H15 | 109.1° | 109.6° |
| C17 | C16 | H16 | 109.2° | 109.7° |
| N2 | C11 | C10 | 123.5° | 120.5° |
| N2 | C11 | H20 | 118.3° | 119.8° |
| C17 | C18 | C10 | 120.4° | 118.6° |
| C18 | C17 | H7 | 108.6° | 109.3° |
| C18 | C17 | H8 | 108.6° | 109.4° |
| C18 | C10 | C11 | 118.1° | 119.1° |
| C18 | C10 | N1 | 121.7° | 120.4° |
| C11 | C10 | N1 | 120.1° | 120.4° |
| C10 | C11 | H20 | 118.3° | 119.8° |
| C10 | N1 | C9 | 125.1° | 120.0° |
| C10 | N1 | H1 | 117.5° | 120.0° |
| N1 | C9 | C1 | 116.4° | 120.0° |
| N1 | C9 | O2 | 122.8° | 119.9° |
| C9 | N1 | H1 | 117.4° | 120.0° |
| N | C2 | C1 | 110.5° | 109.1° |
| C2 | N | S | 113.3° | 115.4° |
| C2 | N | H9 | 108.5° | 122.4° |
| N | C2 | H10 | 109.2° | 109.5° |
| N | C2 | H11 | 109.2° | 109.5° |
| C2 | C1 | C9 | 113.2° | 108.6° |
| C2 | C1 | C | 109.2° | 108.5° |
| C2 | C1 | C8 | 111.2° | 113.9° |
| C1 | C2 | H10 | 109.2° | 109.3° |
| C1 | C2 | H11 | 109.2° | 109.7° |
| C1 | C9 | O2 | 120.8° | 120.0° |
| C9 | C1 | C | 103.8° | 108.5° |
| C9 | C1 | C8 | 110.2° | 108.6° |
| C | C1 | C8 | 109.0° | 108.6° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| N | S | O1 | 108.0° | 106.7° |
| N | S | O | 108.3° | 106.8° |
| N | S | C3 | 102.2° | 104.8° |
| S | N | H9 | 108.5° | 122.3° |
| C1 | C8 | C7 | 118.0° | 117.4° |
| C1 | C8 | C3 | 123.9° | 123.8° |
| O1 | S | O | 118.5° | 123.5° |
| O1 | S | C3 | 109.3° | 106.8° |
| O | S | C3 | 109.3° | 106.8° |
| S | C3 | C8 | 120.9° | 120.5° |
| S | C3 | C4 | 117.3° | 118.8° |
| C7 | C8 | C3 | 117.7° | 118.7° |
| C8 | C7 | C6 | 119.7° | 120.8° |
| C8 | C7 | H4 | 120.2° | 119.6° |
| C8 | C3 | C4 | 121.8° | 120.7° |
| C7 | C6 | C5 | 122.1° | 120.1° |
| C7 | C6 | CL | 118.7° | 120.0° |
| C6 | C7 | H4 | 120.1° | 119.6° |
| C3 | C4 | C5 | 119.3° | 120.3° |
| C3 | C4 | H2 | 120.3° | 119.8° |
| C5 | C6 | CL | 119.1° | 119.9° |
| C6 | C5 | C4 | 119.2° | 119.5° |
| C6 | C5 | H3 | 120.4° | 120.3° |
| C5 | C4 | H2 | 120.3° | 119.9° |
| C4 | C5 | H3 | 120.4° | 120.2° |
| H5 | C15 | H6 | 109.5° | 109.6° |
| H7 | C17 | H8 | 109.5° | 109.3° |
| H10 | C2 | H11 | 109.4° | 109.6° |
| H12 | C | H13 | 109.4° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.8° |
| H17 | C14 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H17 | 120.7° | 120.3° |
| C13 | C14 | C15 | H18 | 120.7° | 120.2° |
| C14 | C13 | C12 | C18 | 178.8° | 179.9° |
| C14 | C13 | C12 | N2 | 178.0° | 179.4° |
| C13 | C14 | C15 | C16 | 44.7° | 51.1° |
| C14 | C13 | C18 | C17 | 4.3° | 0.5° |
| C14 | C13 | C18 | C10 | 178.0° | 179.6° |
| C13 | C14 | C15 | H5 | 75.6° | 68.6° |
| C13 | C14 | C15 | H6 | 164.9° | 170.9° |
| C13 | C14 | H17 | H18 | 118.0° | 119.5° |
| C14 | C13 | C12 | H19 | 2.1° | 0.3° |
| C15 | C14 | C13 | C12 | 164.7° | 162.5° |
| C15 | C14 | C13 | C18 | 16.5° | 17.6° |
| C14 | C15 | C16 | H5 | 120.3° | 119.8° |
| C14 | C15 | C16 | H6 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 61.6° | 69.8° |
| C14 | C15 | H5 | H6 | 119.2° | 120.6° |
| C14 | C15 | C16 | H15 | 178.3° | 49.8° |
| C14 | C15 | C16 | H16 | 58.6° | 170.5° |
| C15 | C14 | H17 | H18 | 117.9° | 119.5° |
| C13 | C12 | N2 | H19 | 180.0° | 179.8° |
| C13 | C12 | N2 | C11 | 0.0° | 0.2° |
| C12 | C13 | C18 | C17 | 176.9° | 179.7° |
| C12 | C13 | C18 | C10 | 0.9° | 0.2° |
| C12 | C13 | C14 | H17 | 44.0° | 77.2° |
| C12 | C13 | C14 | H18 | 74.7° | 42.3° |
| N2 | C12 | C13 | C18 | 0.9° | 0.4° |
| C12 | N2 | C11 | C10 | 0.8° | 0.1° |
| C12 | N2 | C11 | H20 | 179.1° | 179.9° |
| C13 | C18 | C17 | C16 | 20.5° | 17.4° |
| C13 | C18 | C17 | C10 | 177.7° | 179.9° |
| C13 | C18 | C10 | C11 | 0.1° | 0.2° |
| C13 | C18 | C10 | N1 | 177.0° | 179.8° |
| C13 | C18 | C17 | H7 | 100.1° | 102.9° |
| C13 | C18 | C17 | H8 | 140.9° | 137.5° |
| C18 | C13 | C14 | H17 | 137.2° | 102.7° |
| C18 | C13 | C14 | H18 | 104.1° | 137.9° |
| C18 | C13 | C12 | H19 | 179.1° | 179.8° |
| C15 | C16 | C17 | H15 | 120.2° | 119.7° |
| C15 | C16 | C17 | H16 | 120.2° | 119.7° |
| C15 | C16 | C17 | C18 | 48.5° | 50.8° |
| C16 | C15 | H5 | H6 | 119.2° | 120.3° |
| C15 | C16 | C17 | H7 | 72.1° | 69.5° |
| C15 | C16 | C17 | H8 | 169.0° | 171.0° |
| C15 | C16 | H15 | H16 | 119.4° | 120.5° |
| C16 | C15 | C14 | H17 | 165.3° | 69.2° |
| C16 | C15 | C14 | H18 | 76.0° | 171.3° |
| C16 | C17 | C18 | H7 | 120.5° | 120.3° |
| C16 | C17 | C18 | H8 | 120.5° | 120.1° |
| C16 | C17 | C18 | C10 | 161.9° | 162.7° |
| C17 | C16 | C15 | H5 | 58.7° | 49.9° |
| C17 | C16 | C15 | H6 | 178.2° | 170.3° |
| C16 | C17 | H7 | H8 | 118.4° | 119.4° |
| C17 | C16 | H15 | H16 | 119.4° | 120.5° |
| N2 | C11 | C10 | C18 | 0.8° | 0.3° |
| N2 | C11 | C10 | H20 | 180.0° | 180.0° |
| N2 | C11 | C10 | N1 | 176.2° | 180.0° |
| C11 | N2 | C12 | H19 | 180.0° | 180.0° |
| C17 | C18 | C10 | C11 | 177.6° | 179.9° |
| C17 | C18 | C10 | N1 | 0.7° | 0.3° |
| C18 | C17 | H7 | H8 | 118.4° | 119.6° |
| C18 | C17 | C16 | H15 | 168.7° | 68.9° |
| C18 | C17 | C16 | H16 | 71.7° | 170.5° |
| C18 | C10 | C11 | N1 | 177.0° | 179.6° |
| C18 | C10 | N1 | C9 | 92.7° | 145.0° |
| C18 | C10 | N1 | H1 | 87.4° | 34.8° |
| C10 | C18 | C17 | H7 | 77.6° | 77.0° |
| C10 | C18 | C17 | H8 | 41.4° | 42.6° |
| C18 | C10 | C11 | H20 | 179.2° | 179.7° |
| C11 | C10 | N1 | C9 | 84.2° | 34.6° |
| C11 | C10 | N1 | H1 | 95.8° | 145.5° |
| C10 | N1 | C9 | H1 | 180.0° | 179.8° |
| C10 | N1 | C9 | C1 | 175.5° | 175.2° |
| C10 | N1 | C9 | O2 | 3.0° | 4.7° |
| N1 | C10 | C11 | H20 | 3.8° | 0.0° |
| N1 | C9 | C1 | C2 | 50.6° | 59.3° |
| N1 | C9 | C1 | O2 | 178.5° | 179.9° |
| N1 | C9 | C1 | C | 67.6° | 177.1° |
| N1 | C9 | C1 | C8 | 175.8° | 65.1° |
| N | C2 | C1 | H10 | 120.2° | 119.8° |
| N | C2 | C1 | H11 | 120.2° | 120.0° |
| N | C2 | C1 | C9 | 72.2° | 178.7° |
| N | C2 | C1 | C | 172.8° | 63.5° |
| C2 | N | S | H9 | 120.6° | 179.7° |
| N | C2 | C1 | C8 | 52.5° | 57.6° |
| C2 | N | S | O1 | 62.5° | 152.3° |
| C2 | N | S | O | 168.0° | 73.8° |
| C2 | N | S | C3 | 52.7° | 39.3° |
| N | C2 | H10 | H11 | 119.5° | 120.2° |
| C2 | C1 | C9 | C | 118.2° | 117.8° |
| C2 | C1 | C9 | C8 | 125.2° | 124.3° |
| C2 | C1 | C9 | O2 | 127.9° | 120.7° |
| C2 | C1 | C | C8 | 121.7° | 124.3° |
| C1 | C2 | N | S | 73.0° | 65.5° |
| C2 | C1 | C8 | C7 | 164.8° | 153.3° |
| C2 | C1 | C8 | C3 | 22.7° | 27.9° |
| C1 | C2 | N | H9 | 166.4° | 114.8° |
| C1 | C2 | H10 | H11 | 119.5° | 120.3° |
| C2 | C1 | C | H12 | 180.0° | 57.8° |
| C2 | C1 | C | H13 | 60.0° | 62.1° |
| C2 | C1 | C | H14 | 60.0° | 177.8° |
| C9 | C1 | C | C8 | 117.4° | 117.8° |
| C9 | C1 | C8 | C7 | 68.9° | 32.2° |
| C9 | C1 | C8 | C3 | 103.6° | 149.0° |
| C1 | C9 | N1 | H1 | 4.5° | 4.6° |
| C9 | C1 | C2 | H10 | 48.0° | 61.5° |
| C9 | C1 | C2 | H11 | 167.6° | 58.7° |
| C9 | C1 | C | H12 | 59.0° | 60.1° |
| C9 | C1 | C | H13 | 60.9° | 180.0° |
| C9 | C1 | C | H14 | 179.1° | 60.0° |
| O2 | C9 | C1 | C | 113.9° | 2.9° |
| O2 | C9 | C1 | C8 | 2.7° | 115.0° |
| O2 | C9 | N1 | H1 | 177.1° | 175.5° |
| C | C1 | C8 | C7 | 44.3° | 85.7° |
| C | C1 | C8 | C3 | 143.2° | 93.1° |
| C | C1 | C2 | H10 | 67.0° | 56.3° |
| C | C1 | C2 | H11 | 52.6° | 176.5° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| N | S | O1 | O | 123.5° | 124.2° |
| N | S | O1 | C3 | 110.4° | 111.7° |
| N | S | O | C3 | 110.6° | 111.8° |
| N | S | C3 | C8 | 21.9° | 8.3° |
| N | S | C3 | C4 | 157.8° | 172.3° |
| S | N | C2 | H10 | 166.8° | 174.9° |
| S | N | C2 | H11 | 47.1° | 54.6° |
| C1 | C8 | C3 | S | 9.8° | 4.0° |
| C1 | C8 | C7 | C3 | 173.0° | 178.9° |
| C1 | C8 | C7 | C6 | 169.2° | 177.5° |
| C1 | C8 | C3 | C4 | 169.9° | 176.6° |
| C1 | C8 | C7 | H4 | 10.8° | 2.5° |
| C8 | C1 | C2 | H10 | 172.7° | 177.3° |
| C8 | C1 | C2 | H11 | 67.7° | 62.4° |
| C8 | C1 | C | H12 | 58.4° | 177.9° |
| C8 | C1 | C | H13 | 178.3° | 62.1° |
| C8 | C1 | C | H14 | 61.7° | 57.9° |
| O1 | S | O | C3 | 126.1° | 124.1° |
| O1 | S | C3 | C8 | 92.2° | 121.3° |
| O1 | S | C3 | C4 | 88.0° | 59.3° |
| O1 | S | N | H9 | 58.1° | 28.0° |
| O | S | C3 | C8 | 136.6° | 104.8° |
| O | S | C3 | C4 | 43.2° | 74.6° |
| O | S | N | H9 | 71.4° | 105.9° |
| S | C3 | C8 | C7 | 177.6° | 177.2° |
| S | C3 | C8 | C4 | 179.7° | 179.4° |
| S | C3 | C4 | C5 | 179.8° | 177.8° |
| S | C3 | C4 | H2 | 0.2° | 2.0° |
| C3 | S | N | H9 | 173.3° | 141.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 2.6° | 2.2° |
| C8 | C7 | C6 | C5 | 2.5° | 0.1° |
| C8 | C7 | C6 | CL | 174.9° | 180.0° |
| C3 | C8 | C7 | C6 | 3.8° | 1.4° |
| C8 | C3 | C4 | C5 | 0.0° | 1.6° |
| C8 | C3 | C4 | H2 | 180.0° | 178.6° |
| C3 | C8 | C7 | H4 | 176.2° | 178.6° |
| C7 | C6 | C5 | CL | 177.4° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.5° |
| C7 | C6 | C5 | H3 | 179.8° | 179.4° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | H3 | 178.6° | 179.8° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 178.6° | 180.0° |
| C5 | C6 | C7 | H4 | 177.5° | 180.0° |
| CL | C6 | C5 | C4 | 177.6° | 179.4° |
| CL | C6 | C5 | H3 | 2.4° | 0.6° |
| CL | C6 | C7 | H4 | 5.1° | 0.0° |
| H2 | C4 | C5 | H3 | 1.4° | 0.0° |
| H5 | C15 | C16 | H15 | 61.5° | 169.6° |
| H5 | C15 | C16 | H16 | 178.9° | 69.8° |
| H5 | C15 | C14 | H17 | 45.0° | 171.0° |
| H5 | C15 | C14 | H18 | 163.7° | 51.6° |
| H6 | C15 | C16 | H15 | 58.0° | 70.1° |
| H6 | C15 | C16 | H16 | 61.6° | 50.6° |
| H6 | C15 | C14 | H17 | 74.5° | 50.5° |
| H6 | C15 | C14 | H18 | 44.2° | 68.9° |
| H7 | C17 | C16 | H15 | 48.1° | 170.8° |
| H7 | C17 | C16 | H16 | 167.8° | 50.2° |
| H8 | C17 | C16 | H15 | 70.8° | 51.3° |
| H8 | C17 | C16 | H16 | 48.8° | 69.3° |
| H9 | N | C2 | H10 | 46.2° | 4.8° |
| H9 | N | C2 | H11 | 73.4° | 125.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
