A1JVH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | S | sing | 1.77Å | 1.74Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.38Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| S | C15 | sing | 1.77Å | 1.77Å | |
| C6 | C1 | sing | 1.53Å | 1.55Å | |
| N1 | C15 | sing | 1.34Å | 1.38Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C15 | O3 | doub | 1.22Å | 1.21Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.54Å | |
| O1 | C | doub | 1.21Å | 1.22Å | |
| C | O | sing | 1.34Å | 1.29Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C12 | 119.5° | 119.6° |
| CL | C11 | C10 | 118.5° | 119.6° |
| C11 | C12 | C13 | 119.4° | 119.4° |
| C12 | C11 | C10 | 121.9° | 120.8° |
| C11 | C12 | H11 | 120.3° | 120.3° |
| C12 | C13 | C14 | 119.4° | 119.9° |
| C12 | C13 | H10 | 120.3° | 120.0° |
| C13 | C12 | H11 | 120.3° | 120.3° |
| C11 | C10 | C9 | 118.7° | 120.7° |
| C11 | C10 | H9 | 120.6° | 119.6° |
| C13 | C14 | C9 | 120.6° | 121.6° |
| C13 | C14 | S | 128.4° | 132.4° |
| C14 | C13 | H10 | 120.3° | 120.0° |
| C10 | C9 | C14 | 120.0° | 117.5° |
| C10 | C9 | N1 | 127.3° | 128.0° |
| C9 | C10 | H9 | 120.7° | 119.6° |
| C9 | C14 | S | 111.0° | 106.1° |
| C14 | C9 | N1 | 112.7° | 114.5° |
| C14 | S | C15 | 91.5° | 94.7° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C5 | C4 | C3 | 110.8° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.1° | 109.4° |
| C5 | C6 | C1 | 112.1° | 109.4° |
| C6 | C5 | H3 | 109.1° | 109.5° |
| C6 | C5 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C9 | N1 | C15 | 115.2° | 118.7° |
| C9 | N1 | C8 | 123.9° | 120.7° |
| C4 | C3 | C2 | 110.8° | 109.5° |
| C3 | C4 | H1 | 109.1° | 109.4° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H14 | 109.1° | 109.5° |
| C4 | C3 | H15 | 109.1° | 109.4° |
| S | C15 | N1 | 109.6° | 106.1° |
| S | C15 | O3 | 124.8° | 127.0° |
| C6 | C1 | N | 110.1° | 109.5° |
| C6 | C1 | C2 | 109.9° | 109.5° |
| C6 | C1 | C | 110.4° | 109.4° |
| C1 | C6 | H5 | 108.8° | 109.4° |
| C1 | C6 | H6 | 108.8° | 109.5° |
| C15 | N1 | C8 | 120.5° | 120.6° |
| N1 | C15 | O3 | 125.5° | 127.0° |
| N1 | C8 | C7 | 107.8° | 109.5° |
| N1 | C8 | H7 | 109.9° | 109.5° |
| N1 | C8 | H8 | 109.9° | 109.5° |
| C3 | C2 | C1 | 113.0° | 109.5° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C2 | C3 | H15 | 109.1° | 109.5° |
| C3 | C2 | H16 | 108.6° | 109.5° |
| C3 | C2 | H17 | 108.6° | 109.4° |
| C8 | C7 | N | 116.7° | 120.0° |
| C8 | C7 | O2 | 120.7° | 120.0° |
| C7 | C8 | H7 | 109.9° | 109.4° |
| C7 | C8 | H8 | 109.9° | 109.5° |
| C7 | N | C1 | 123.3° | 120.0° |
| N | C7 | O2 | 122.6° | 120.0° |
| C7 | N | H12 | 118.4° | 120.0° |
| N | C1 | C2 | 110.7° | 109.5° |
| N | C1 | C | 108.9° | 109.4° |
| C1 | N | H12 | 118.3° | 120.0° |
| C2 | C1 | C | 106.8° | 109.5° |
| C1 | C2 | H16 | 108.6° | 109.5° |
| C1 | C2 | H17 | 108.6° | 109.4° |
| C1 | C | O1 | 124.0° | 120.0° |
| C1 | C | O | 113.0° | 120.0° |
| O1 | C | O | 122.9° | 120.0° |
| C | O | H13 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C12 | C10 | 180.0° | 179.9° |
| CL | C11 | C12 | C13 | 177.9° | 180.0° |
| CL | C11 | C10 | C9 | 177.9° | 180.0° |
| CL | C11 | C10 | H9 | 2.1° | 0.1° |
| CL | C11 | C12 | H11 | 2.1° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C10 | C9 | 2.0° | 0.0° |
| C12 | C11 | C10 | H9 | 177.9° | 180.0° |
| C11 | C12 | C13 | H10 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 2.1° | 0.1° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.1° | 0.0° |
| C12 | C13 | C14 | S | 178.6° | 179.5° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.4° | 0.0° |
| C11 | C10 | C9 | N1 | 178.0° | 180.0° |
| C10 | C11 | C12 | H11 | 177.9° | 180.0° |
| C13 | C14 | C9 | C10 | 1.2° | 0.0° |
| C13 | C14 | C9 | S | 179.8° | 179.6° |
| C13 | C14 | C9 | N1 | 179.8° | 180.0° |
| C13 | C14 | S | C15 | 179.0° | 179.8° |
| C14 | C13 | C12 | H11 | 179.5° | 180.0° |
| C10 | C9 | C14 | N1 | 178.7° | 180.0° |
| C10 | C9 | C14 | S | 178.6° | 179.6° |
| C10 | C9 | N1 | C15 | 177.3° | 179.6° |
| C10 | C9 | N1 | C8 | 3.4° | 0.2° |
| C9 | C14 | S | C15 | 0.8° | 0.2° |
| C14 | C9 | N1 | C15 | 1.2° | 0.4° |
| C14 | C9 | N1 | C8 | 175.1° | 179.8° |
| C14 | C9 | C10 | H9 | 179.6° | 180.0° |
| C9 | C14 | C13 | H10 | 178.9° | 180.0° |
| S | C14 | C9 | N1 | 0.0° | 0.4° |
| C14 | S | C15 | N1 | 1.4° | 0.0° |
| C14 | S | C15 | O3 | 175.3° | 180.0° |
| S | C14 | C13 | H10 | 1.4° | 0.5° |
| C4 | C5 | C6 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | H4 | 120.2° | 119.9° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C4 | C5 | C6 | C1 | 56.6° | 60.0° |
| C5 | C4 | C3 | C2 | 56.6° | 60.0° |
| C5 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | H3 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | H5 | 177.1° | 180.0° |
| C4 | C5 | C6 | H6 | 63.8° | 60.0° |
| C5 | C4 | C3 | H14 | 176.8° | 180.0° |
| C5 | C4 | C3 | H15 | 63.7° | 60.0° |
| C6 | C5 | C4 | C3 | 57.7° | 60.0° |
| C5 | C6 | C1 | H5 | 120.4° | 119.9° |
| C5 | C6 | C1 | H6 | 120.4° | 120.0° |
| C5 | C6 | C1 | N | 69.0° | 60.0° |
| C5 | C6 | C1 | C2 | 53.1° | 60.0° |
| C5 | C6 | C1 | C | 170.7° | 179.9° |
| C6 | C5 | C4 | H1 | 62.4° | 59.9° |
| C6 | C5 | C4 | H2 | 177.9° | 179.9° |
| C6 | C5 | H3 | H4 | 119.3° | 120.0° |
| C5 | C6 | H5 | H6 | 118.8° | 120.1° |
| C9 | N1 | C15 | S | 1.8° | 0.2° |
| C9 | N1 | C15 | C8 | 174.1° | 179.8° |
| C9 | N1 | C15 | O3 | 174.9° | 179.7° |
| C9 | N1 | C8 | C7 | 73.1° | 90.2° |
| C9 | N1 | C8 | H7 | 46.6° | 29.7° |
| C9 | N1 | C8 | H8 | 167.1° | 149.8° |
| N1 | C9 | C10 | H9 | 2.0° | 0.0° |
| C4 | C3 | C2 | H14 | 120.2° | 120.0° |
| C4 | C3 | C2 | H15 | 120.2° | 120.0° |
| C4 | C3 | C2 | C1 | 54.9° | 60.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | H3 | 62.5° | 60.0° |
| C3 | C4 | C5 | H4 | 177.9° | 180.0° |
| C4 | C3 | H14 | H15 | 119.4° | 119.9° |
| C4 | C3 | C2 | H16 | 65.6° | 180.0° |
| C4 | C3 | C2 | H17 | 175.4° | 60.0° |
| S | C15 | N1 | O3 | 176.7° | 180.0° |
| S | C15 | N1 | C8 | 175.9° | 180.0° |
| C6 | C1 | C2 | C3 | 52.6° | 60.0° |
| C6 | C1 | N | C7 | 73.8° | 180.0° |
| C6 | C1 | N | C2 | 121.7° | 120.0° |
| C6 | C1 | N | C | 121.2° | 120.0° |
| C6 | C1 | C2 | C | 119.8° | 120.0° |
| C6 | C1 | C | O1 | 12.9° | 25.0° |
| C6 | C1 | C | O | 165.0° | 155.0° |
| C1 | C6 | C5 | H3 | 63.6° | 60.0° |
| C1 | C6 | C5 | H4 | 176.9° | 180.0° |
| C1 | C6 | H5 | H6 | 118.8° | 120.0° |
| C6 | C1 | N | H12 | 106.2° | 0.0° |
| C6 | C1 | C2 | H16 | 68.0° | 179.9° |
| C6 | C1 | C2 | H17 | 173.1° | 59.9° |
| C15 | N1 | C8 | C7 | 100.5° | 90.0° |
| C15 | N1 | C8 | H7 | 139.8° | 150.0° |
| C15 | N1 | C8 | H8 | 19.3° | 30.0° |
| C8 | N1 | C15 | O3 | 0.8° | 0.1° |
| N1 | C8 | C7 | H7 | 119.7° | 120.0° |
| N1 | C8 | C7 | H8 | 119.7° | 120.0° |
| N1 | C8 | C7 | N | 146.5° | 180.0° |
| N1 | C8 | C7 | O2 | 32.9° | 0.0° |
| N1 | C8 | H7 | H8 | 120.8° | 120.0° |
| C3 | C2 | C1 | N | 69.2° | 60.1° |
| C3 | C2 | C1 | H16 | 120.5° | 120.1° |
| C3 | C2 | C1 | H17 | 120.5° | 119.9° |
| C3 | C2 | C1 | C | 172.3° | 180.0° |
| C2 | C3 | C4 | H1 | 63.6° | 60.0° |
| C2 | C3 | C4 | H2 | 176.7° | 180.0° |
| C2 | C3 | H14 | H15 | 119.4° | 120.0° |
| C3 | C2 | H16 | H17 | 118.4° | 120.0° |
| C8 | C7 | N | O2 | 179.3° | 180.0° |
| C8 | C7 | N | C1 | 177.2° | 180.0° |
| C7 | C8 | H7 | H8 | 120.8° | 120.0° |
| C8 | C7 | N | H12 | 2.8° | 0.0° |
| C7 | N | C1 | H12 | 180.0° | 180.0° |
| C7 | N | C1 | C2 | 164.5° | 60.0° |
| C7 | N | C1 | C | 47.4° | 60.0° |
| N | C7 | C8 | H7 | 26.7° | 60.0° |
| N | C7 | C8 | H8 | 93.8° | 60.0° |
| C1 | N | C7 | O2 | 3.4° | 0.0° |
| N | C1 | C2 | C | 118.4° | 120.0° |
| N | C1 | C | O1 | 133.9° | 145.0° |
| N | C1 | C | O | 44.0° | 35.0° |
| N | C1 | C6 | H5 | 51.4° | 60.0° |
| N | C1 | C6 | H6 | 170.6° | 180.0° |
| N | C1 | C2 | H16 | 170.2° | 60.0° |
| N | C1 | C2 | H17 | 51.3° | 180.0° |
| O2 | C7 | C8 | H7 | 152.6° | 120.0° |
| O2 | C7 | C8 | H8 | 86.9° | 120.0° |
| O2 | C7 | N | H12 | 176.5° | 180.0° |
| C2 | C1 | C | O1 | 106.5° | 95.0° |
| C2 | C1 | C | O | 75.5° | 84.9° |
| C2 | C1 | C6 | H5 | 173.6° | 180.0° |
| C2 | C1 | C6 | H6 | 67.3° | 60.0° |
| C2 | C1 | N | H12 | 15.5° | 120.0° |
| C1 | C2 | C3 | H14 | 175.0° | 180.0° |
| C1 | C2 | C3 | H15 | 65.3° | 60.0° |
| C1 | C2 | H16 | H17 | 118.4° | 120.0° |
| C1 | C | O1 | O | 177.7° | 180.0° |
| C | C1 | C6 | H5 | 68.9° | 60.0° |
| C | C1 | C6 | H6 | 50.3° | 60.0° |
| C | C1 | N | H12 | 132.6° | 120.0° |
| C1 | C | O | H13 | 178.0° | 180.0° |
| C | C1 | C2 | H16 | 51.8° | 59.9° |
| C | C1 | C2 | H17 | 67.1° | 60.1° |
| O1 | C | O | H13 | 0.0° | 0.0° |
| H1 | C4 | C5 | H3 | 177.3° | 180.0° |
| H1 | C4 | C5 | H4 | 57.8° | 60.0° |
| H1 | C4 | C3 | H14 | 56.6° | 60.1° |
| H1 | C4 | C3 | H15 | 176.1° | 180.0° |
| H2 | C4 | C5 | H3 | 57.7° | 60.0° |
| H2 | C4 | C5 | H4 | 61.9° | 60.0° |
| H2 | C4 | C3 | H14 | 63.0° | 59.9° |
| H2 | C4 | C3 | H15 | 56.5° | 60.0° |
| H3 | C5 | C6 | H5 | 56.8° | 60.0° |
| H3 | C5 | C6 | H6 | 176.0° | 180.0° |
| H4 | C5 | C6 | H5 | 62.7° | 60.1° |
| H4 | C5 | C6 | H6 | 56.4° | 60.0° |
| H10 | C13 | C12 | H11 | 0.5° | 0.1° |
| H14 | C3 | C2 | H16 | 54.5° | 59.9° |
| H14 | C3 | C2 | H17 | 64.4° | 60.1° |
| H15 | C3 | C2 | H16 | 174.2° | 60.0° |
| H15 | C3 | C2 | H17 | 55.2° | 180.0° |
