RVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.50Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.50Å | 1.51Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C6 | C4 | sing | 1.50Å | 1.52Å | |
| C7 | N | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | S | sing | 1.67Å | 1.63Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | S | sing | 1.77Å | 1.76Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 114.2° | 110.5° |
| C13 | C12 | C11 | 120.6° | 118.6° |
| C13 | C12 | C17 | 121.4° | 122.5° |
| C12 | C13 | H7 | 108.3° | 109.3° |
| C12 | C13 | H8 | 108.3° | 109.3° |
| C13 | C14 | C15 | 111.2° | 108.5° |
| C14 | C13 | H7 | 108.2° | 109.3° |
| C14 | C13 | H8 | 108.2° | 109.3° |
| C13 | C14 | H13 | 109.0° | 109.6° |
| C13 | C14 | H14 | 109.1° | 109.7° |
| C12 | C11 | N2 | 124.5° | 121.2° |
| C11 | C12 | C17 | 117.9° | 118.9° |
| C12 | C11 | H15 | 117.7° | 119.4° |
| C11 | N2 | C10 | 117.5° | 121.7° |
| N2 | C11 | H15 | 117.8° | 119.4° |
| C12 | C17 | C9 | 118.5° | 118.5° |
| C12 | C17 | C16 | 121.2° | 122.8° |
| N2 | C10 | C9 | 123.7° | 120.5° |
| N2 | C10 | H6 | 118.2° | 119.8° |
| C14 | C15 | C16 | 111.4° | 108.4° |
| C14 | C15 | H9 | 109.0° | 109.7° |
| C14 | C15 | H10 | 109.0° | 109.9° |
| C15 | C14 | H13 | 109.1° | 109.6° |
| C15 | C14 | H14 | 109.0° | 109.7° |
| C15 | C16 | C17 | 112.8° | 110.5° |
| C16 | C15 | H9 | 109.0° | 109.6° |
| C16 | C15 | H10 | 109.0° | 109.6° |
| C15 | C16 | H11 | 108.7° | 109.3° |
| C15 | C16 | H12 | 108.6° | 109.3° |
| C9 | C17 | C16 | 120.3° | 118.7° |
| C17 | C9 | C10 | 117.8° | 119.2° |
| C17 | C9 | N1 | 122.4° | 120.4° |
| C17 | C16 | H11 | 108.7° | 109.3° |
| C17 | C16 | H12 | 108.6° | 109.3° |
| C10 | C9 | N1 | 119.7° | 120.4° |
| C9 | C10 | H6 | 118.2° | 119.7° |
| C9 | N1 | C8 | 127.3° | 120.0° |
| C9 | N1 | H1 | 116.3° | 120.0° |
| N1 | C8 | C6 | 114.6° | 120.0° |
| N1 | C8 | O2 | 123.2° | 120.0° |
| C8 | N1 | H1 | 116.3° | 120.0° |
| C6 | C8 | O2 | 122.2° | 119.9° |
| C8 | C6 | C7 | 111.8° | 108.6° |
| C8 | C6 | C4 | 113.3° | 108.6° |
| C8 | C6 | H3 | 106.8° | 108.4° |
| C7 | C6 | C4 | 110.7° | 114.0° |
| C6 | C7 | N | 107.7° | 109.2° |
| C7 | C6 | H3 | 106.8° | 108.5° |
| C6 | C7 | H4 | 109.9° | 109.5° |
| C6 | C7 | H5 | 109.9° | 109.5° |
| C6 | C4 | C5 | 119.8° | 117.4° |
| C6 | C4 | C3 | 122.4° | 123.9° |
| C4 | C6 | H3 | 107.0° | 108.6° |
| C7 | N | S | 112.9° | 115.5° |
| N | C7 | H4 | 109.9° | 109.5° |
| N | C7 | H5 | 109.9° | 109.5° |
| C7 | N | H16 | 108.7° | 122.2° |
| C4 | C5 | C | 120.2° | 120.7° |
| C5 | C4 | C3 | 117.5° | 118.7° |
| C4 | C5 | H2 | 119.9° | 119.6° |
| C5 | C | CL | 118.9° | 119.9° |
| C5 | C | C1 | 121.7° | 120.1° |
| C | C5 | H2 | 119.9° | 119.7° |
| N | S | C3 | 102.4° | 104.8° |
| N | S | O1 | 108.0° | 106.8° |
| N | S | O | 108.1° | 106.8° |
| S | N | H16 | 108.6° | 122.3° |
| C4 | C3 | S | 120.6° | 120.5° |
| C4 | C3 | C2 | 121.7° | 120.7° |
| CL | C | C1 | 119.0° | 120.0° |
| C | C1 | C2 | 119.1° | 119.5° |
| C | C1 | H18 | 120.5° | 120.3° |
| S | C3 | C2 | 117.5° | 118.8° |
| C3 | S | O1 | 108.9° | 106.7° |
| C3 | S | O | 109.5° | 106.8° |
| C3 | C2 | C1 | 119.7° | 120.3° |
| C3 | C2 | H17 | 120.2° | 119.8° |
| O1 | S | O | 118.7° | 123.5° |
| C1 | C2 | H17 | 120.2° | 119.9° |
| C2 | C1 | H18 | 120.4° | 120.3° |
| H4 | C7 | H5 | 109.5° | 109.6° |
| H7 | C13 | H8 | 109.5° | 109.1° |
| H9 | C15 | H10 | 109.5° | 109.7° |
| H11 | C16 | H12 | 109.4° | 109.1° |
| H13 | C14 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H7 | 120.7° | 120.3° |
| C12 | C13 | C14 | H8 | 120.7° | 120.3° |
| C13 | C12 | C11 | C17 | 177.3° | 179.5° |
| C13 | C12 | C11 | N2 | 176.1° | 180.0° |
| C12 | C13 | C14 | C15 | 43.6° | 51.1° |
| C13 | C12 | C17 | C9 | 175.6° | 179.7° |
| C13 | C12 | C17 | C16 | 7.1° | 0.5° |
| C12 | C13 | H7 | H8 | 117.9° | 119.5° |
| C12 | C13 | C14 | H13 | 76.7° | 170.8° |
| C12 | C13 | C14 | H14 | 163.8° | 68.7° |
| C13 | C12 | C11 | H15 | 3.9° | 0.2° |
| C14 | C13 | C12 | C11 | 165.0° | 162.9° |
| C14 | C13 | C12 | C17 | 17.8° | 17.6° |
| C13 | C14 | C15 | H13 | 120.3° | 119.7° |
| C13 | C14 | C15 | H14 | 120.2° | 119.8° |
| C13 | C14 | C15 | C16 | 60.1° | 69.8° |
| C14 | C13 | H7 | H8 | 117.8° | 119.5° |
| C13 | C14 | C15 | H9 | 179.6° | 170.5° |
| C13 | C14 | C15 | H10 | 60.1° | 49.9° |
| C13 | C14 | H13 | H14 | 119.2° | 120.5° |
| C12 | C11 | N2 | H15 | 180.0° | 179.7° |
| C12 | C11 | N2 | C10 | 0.1° | 0.5° |
| C11 | C12 | C17 | C9 | 1.7° | 0.3° |
| C11 | C12 | C17 | C16 | 175.6° | 179.9° |
| C11 | C12 | C13 | H7 | 44.4° | 42.6° |
| C11 | C12 | C13 | H8 | 74.3° | 76.8° |
| N2 | C11 | C12 | C17 | 1.1° | 0.6° |
| C11 | N2 | C10 | C9 | 0.8° | 0.2° |
| C11 | N2 | C10 | H6 | 179.2° | 179.6° |
| C12 | C17 | C16 | C15 | 22.6° | 17.5° |
| C12 | C17 | C9 | C16 | 177.3° | 179.8° |
| C12 | C17 | C9 | C10 | 1.0° | 0.0° |
| C12 | C17 | C9 | N1 | 178.0° | 179.9° |
| C17 | C12 | C13 | H7 | 138.5° | 137.9° |
| C17 | C12 | C13 | H8 | 102.9° | 102.7° |
| C12 | C17 | C16 | H11 | 97.9° | 137.8° |
| C12 | C17 | C16 | H12 | 143.1° | 102.8° |
| C17 | C12 | C11 | H15 | 178.8° | 179.7° |
| N2 | C10 | C9 | C17 | 0.2° | 0.1° |
| N2 | C10 | C9 | H6 | 180.0° | 179.8° |
| N2 | C10 | C9 | N1 | 176.8° | 179.8° |
| C10 | N2 | C11 | H15 | 179.9° | 179.8° |
| C14 | C15 | C16 | H9 | 120.3° | 119.7° |
| C14 | C15 | C16 | H10 | 120.3° | 119.9° |
| C14 | C15 | C16 | C17 | 48.6° | 50.8° |
| C15 | C14 | C13 | H7 | 164.3° | 171.4° |
| C15 | C14 | C13 | H8 | 77.1° | 69.2° |
| C14 | C15 | H9 | H10 | 119.1° | 120.7° |
| C14 | C15 | C16 | H11 | 71.9° | 171.1° |
| C14 | C15 | C16 | H12 | 169.1° | 69.5° |
| C15 | C14 | H13 | H14 | 119.2° | 120.5° |
| C15 | C16 | C17 | C9 | 160.2° | 162.8° |
| C15 | C16 | C17 | H11 | 120.5° | 120.3° |
| C15 | C16 | C17 | H12 | 120.5° | 120.3° |
| C16 | C15 | H9 | H10 | 119.1° | 120.4° |
| C15 | C16 | H11 | H12 | 118.5° | 119.5° |
| C16 | C15 | C14 | H13 | 60.1° | 170.5° |
| C16 | C15 | C14 | H14 | 179.6° | 49.9° |
| C17 | C9 | C10 | N1 | 177.1° | 179.9° |
| C17 | C9 | N1 | C8 | 93.2° | 145.5° |
| C17 | C9 | N1 | H1 | 86.8° | 34.8° |
| C17 | C9 | C10 | H6 | 179.8° | 179.9° |
| C9 | C17 | C16 | H11 | 79.3° | 42.5° |
| C9 | C17 | C16 | H12 | 39.7° | 76.9° |
| C16 | C17 | C9 | C10 | 176.3° | 179.8° |
| C16 | C17 | C9 | N1 | 0.7° | 0.3° |
| C17 | C16 | C15 | H9 | 168.9° | 170.5° |
| C17 | C16 | C15 | H10 | 71.7° | 69.1° |
| C17 | C16 | H11 | H12 | 118.5° | 119.5° |
| C10 | C9 | N1 | C8 | 83.8° | 34.4° |
| C10 | C9 | N1 | H1 | 96.2° | 145.2° |
| C9 | N1 | C8 | H1 | 180.0° | 179.7° |
| C9 | N1 | C8 | C6 | 175.6° | 176.0° |
| C9 | N1 | C8 | O2 | 3.6° | 4.0° |
| N1 | C9 | C10 | H6 | 3.2° | 0.0° |
| N1 | C8 | C6 | O2 | 179.2° | 180.0° |
| N1 | C8 | C6 | C7 | 85.3° | 144.6° |
| N1 | C8 | C6 | C4 | 148.8° | 90.9° |
| N1 | C8 | C6 | H3 | 31.2° | 26.9° |
| C8 | C6 | C7 | C4 | 127.3° | 121.2° |
| C8 | C6 | C7 | H3 | 116.5° | 117.6° |
| C8 | C6 | C4 | H3 | 117.5° | 117.7° |
| C8 | C6 | C7 | N | 66.7° | 178.5° |
| C8 | C6 | C4 | C5 | 80.2° | 33.2° |
| C8 | C6 | C4 | C3 | 93.2° | 148.3° |
| C6 | C8 | N1 | H1 | 4.4° | 4.3° |
| C8 | C6 | C7 | H4 | 53.0° | 58.6° |
| C8 | C6 | C7 | H5 | 173.6° | 61.6° |
| O2 | C8 | C6 | C7 | 95.5° | 35.4° |
| O2 | C8 | C6 | C4 | 30.4° | 89.1° |
| O2 | C8 | N1 | H1 | 176.4° | 175.6° |
| O2 | C8 | C6 | H3 | 148.0° | 153.2° |
| C7 | C6 | C4 | H3 | 116.0° | 121.1° |
| C6 | C7 | N | H4 | 119.7° | 119.8° |
| C6 | C7 | N | H5 | 119.7° | 119.9° |
| C7 | C6 | C4 | C5 | 153.3° | 154.4° |
| C6 | C7 | N | S | 74.7° | 65.4° |
| C7 | C6 | C4 | C3 | 33.3° | 27.1° |
| C6 | C7 | H4 | H5 | 120.8° | 120.2° |
| C6 | C7 | N | H16 | 45.8° | 114.7° |
| C4 | C6 | C7 | N | 60.6° | 57.3° |
| C6 | C4 | C5 | C3 | 173.7° | 178.6° |
| C6 | C4 | C5 | C | 167.8° | 177.8° |
| C6 | C4 | C3 | S | 16.0° | 3.0° |
| C6 | C4 | C3 | C2 | 169.2° | 177.3° |
| C6 | C4 | C5 | H2 | 12.2° | 2.2° |
| C4 | C6 | C7 | H4 | 179.7° | 62.6° |
| C4 | C6 | C7 | H5 | 59.1° | 177.2° |
| C7 | N | S | H16 | 120.5° | 179.9° |
| C7 | N | S | C3 | 51.2° | 39.1° |
| C7 | N | S | O1 | 63.6° | 152.1° |
| C7 | N | S | O | 166.8° | 74.0° |
| N | C7 | C6 | H3 | 176.7° | 63.9° |
| N | C7 | H4 | H5 | 120.8° | 120.2° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | CL | 168.1° | 180.0° |
| C4 | C5 | C | C1 | 4.4° | 0.0° |
| C5 | C4 | C3 | S | 170.5° | 178.5° |
| C5 | C4 | C3 | C2 | 4.4° | 1.1° |
| C5 | C4 | C6 | H3 | 37.3° | 84.5° |
| C | C5 | C4 | C3 | 5.9° | 0.7° |
| C5 | C | CL | C1 | 172.7° | 180.0° |
| C5 | C | C1 | C2 | 0.9° | 0.4° |
| C5 | C | C1 | H18 | 179.1° | 179.6° |
| N | S | C3 | C4 | 22.2° | 7.6° |
| N | S | C3 | O1 | 114.2° | 113.0° |
| N | S | C3 | O | 114.5° | 113.1° |
| N | S | C3 | C2 | 162.8° | 172.7° |
| N | S | O1 | O | 123.4° | 124.2° |
| S | N | C7 | H4 | 165.6° | 54.4° |
| S | N | C7 | H5 | 45.0° | 174.7° |
| C4 | C3 | S | C2 | 175.0° | 179.6° |
| C4 | C3 | S | O1 | 92.1° | 120.7° |
| C4 | C3 | S | O | 136.7° | 105.5° |
| C4 | C3 | C2 | C1 | 1.1° | 0.8° |
| C3 | C4 | C5 | H2 | 174.1° | 179.2° |
| C3 | C4 | C6 | H3 | 149.3° | 94.0° |
| C4 | C3 | C2 | H17 | 178.9° | 179.3° |
| CL | C | C1 | C2 | 171.5° | 179.6° |
| CL | C | C5 | H2 | 11.9° | 0.0° |
| CL | C | C1 | H18 | 8.5° | 0.4° |
| C | C1 | C2 | C3 | 0.7° | 0.0° |
| C | C1 | C2 | H18 | 180.0° | 180.0° |
| C1 | C | C5 | H2 | 175.7° | 180.0° |
| C | C1 | C2 | H17 | 179.3° | 180.0° |
| C3 | S | O1 | O | 126.1° | 124.2° |
| S | C3 | C2 | C1 | 173.9° | 178.9° |
| C3 | S | N | H16 | 69.3° | 141.0° |
| S | C3 | C2 | H17 | 6.1° | 1.1° |
| C2 | C3 | S | O1 | 83.0° | 59.7° |
| C2 | C3 | S | O | 48.3° | 74.2° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | H18 | 179.3° | 180.0° |
| O1 | S | N | H16 | 175.8° | 28.0° |
| O | S | N | H16 | 46.2° | 105.9° |
| H3 | C6 | C7 | H4 | 63.6° | 176.3° |
| H3 | C6 | C7 | H5 | 57.0° | 56.1° |
| H4 | C7 | N | H16 | 73.9° | 125.5° |
| H5 | C7 | N | H16 | 165.5° | 5.3° |
| H7 | C13 | C14 | H13 | 44.0° | 68.9° |
| H7 | C13 | C14 | H14 | 75.5° | 51.6° |
| H8 | C13 | C14 | H13 | 162.6° | 50.4° |
| H8 | C13 | C14 | H14 | 43.1° | 171.0° |
| H9 | C15 | C16 | H11 | 48.4° | 69.2° |
| H9 | C15 | C16 | H12 | 70.6° | 50.2° |
| H9 | C15 | C14 | H13 | 60.2° | 50.8° |
| H9 | C15 | C14 | H14 | 59.3° | 69.7° |
| H10 | C15 | C16 | H11 | 167.8° | 51.2° |
| H10 | C15 | C16 | H12 | 48.8° | 170.6° |
| H10 | C15 | C14 | H13 | 179.6° | 69.8° |
| H10 | C15 | C14 | H14 | 60.1° | 169.7° |
| H17 | C2 | C1 | H18 | 0.7° | 0.0° |
