20Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL6 | C6 | sing | 1.74Å | 1.65Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.39Å | 1.40Å | |
| C9 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.67Å | |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C10 | sing | 1.53Å | 1.56Å | |
| C3 | C31 | sing | 1.53Å | 1.54Å | |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C31 | C36 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C37 | C33 | sing | 1.51Å | 1.50Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C32 | N33 | sing | 1.47Å | 1.47Å | |
| C33 | N33 | sing | 1.35Å | 1.34Å | |
| C33 | O33 | doub | 1.21Å | 1.24Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| N33 | C34 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C35 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H17 | sing | 1.09Å | 1.10Å | |
| C36 | H18 | sing | 1.09Å | 1.10Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| C37 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL6 | C6 | C7 | 120.1° | 119.9° |
| CL6 | C6 | C5 | 118.6° | 119.8° |
| C7 | C6 | C5 | 121.2° | 120.3° |
| C6 | C7 | C9 | 114.7° | 120.2° |
| C6 | C7 | H2 | 122.7° | 119.9° |
| C6 | C5 | C4 | 119.4° | 119.8° |
| C6 | C5 | H4 | 120.3° | 120.1° |
| C7 | C9 | N1 | 126.1° | 130.8° |
| C7 | C9 | C8 | 125.0° | 118.9° |
| C9 | C7 | H2 | 122.6° | 120.0° |
| C5 | C4 | C8 | 118.4° | 119.9° |
| C5 | C4 | H3 | 120.8° | 120.1° |
| C4 | C5 | H4 | 120.3° | 120.1° |
| N1 | C9 | C8 | 108.9° | 110.2° |
| C9 | N1 | C2 | 109.9° | 112.2° |
| C9 | N1 | H1 | 125.0° | 123.9° |
| C9 | C8 | C4 | 120.9° | 120.8° |
| C9 | C8 | C3 | 111.9° | 106.4° |
| CL1 | C13 | C14 | 118.2° | 120.0° |
| CL1 | C13 | C12 | 121.2° | 120.0° |
| N1 | C2 | O2 | 123.2° | 126.4° |
| N1 | C2 | C3 | 109.1° | 107.1° |
| C2 | N1 | H1 | 125.0° | 123.8° |
| C14 | C13 | C12 | 120.5° | 119.9° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | 118.3° | 120.0° |
| C13 | C12 | H5 | 120.9° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C14 | C15 | H10 | 119.5° | 120.0° |
| C15 | C14 | H11 | 120.3° | 120.0° |
| C4 | C8 | C3 | 127.2° | 132.8° |
| C8 | C4 | H3 | 120.8° | 120.0° |
| C8 | C3 | C2 | 99.9° | 104.1° |
| C8 | C3 | C10 | 109.5° | 110.5° |
| C8 | C3 | C31 | 111.3° | 110.6° |
| C15 | C16 | C11 | 120.7° | 120.1° |
| C15 | C16 | H9 | 119.7° | 119.9° |
| C16 | C15 | H10 | 119.6° | 120.0° |
| C12 | C11 | C16 | 120.2° | 120.0° |
| C12 | C11 | C10 | 121.2° | 120.0° |
| C11 | C12 | H5 | 120.9° | 120.0° |
| O2 | C2 | C3 | 127.7° | 126.4° |
| C2 | C3 | C10 | 112.3° | 110.5° |
| C2 | C3 | C31 | 111.5° | 110.5° |
| C10 | C3 | C31 | 111.7° | 110.5° |
| C3 | C10 | C11 | 112.2° | 109.5° |
| C3 | C10 | H6 | 108.8° | 109.4° |
| C3 | C10 | H7 | 108.8° | 109.5° |
| C3 | C31 | C36 | 111.2° | 109.5° |
| C3 | C31 | C32 | 111.6° | 109.5° |
| C3 | C31 | H8 | 107.8° | 109.4° |
| C16 | C11 | C10 | 118.6° | 120.0° |
| C11 | C16 | H9 | 119.7° | 120.0° |
| C11 | C10 | H6 | 108.8° | 109.5° |
| C11 | C10 | H7 | 108.8° | 109.5° |
| C36 | C31 | C32 | 110.3° | 109.3° |
| C31 | C36 | C35 | 110.1° | 109.5° |
| C36 | C31 | H8 | 107.9° | 109.6° |
| C31 | C36 | H18 | 109.3° | 109.4° |
| C31 | C36 | H19 | 109.4° | 109.5° |
| C31 | C32 | N33 | 109.8° | 108.8° |
| C32 | C31 | H8 | 107.9° | 109.5° |
| C31 | C32 | H12 | 109.4° | 109.5° |
| C31 | C32 | H13 | 109.4° | 109.6° |
| C37 | C33 | N33 | 116.3° | 120.0° |
| C37 | C33 | O33 | 123.5° | 120.0° |
| C33 | C37 | H20 | 109.5° | 109.5° |
| C33 | C37 | H21 | 109.5° | 109.5° |
| C33 | C37 | H22 | 109.5° | 109.5° |
| C36 | C35 | C34 | 110.5° | 109.3° |
| C36 | C35 | H16 | 109.2° | 109.5° |
| C36 | C35 | H17 | 109.2° | 109.5° |
| C35 | C36 | H18 | 109.3° | 109.5° |
| C35 | C36 | H19 | 109.3° | 109.5° |
| C32 | N33 | C33 | 121.0° | 120.6° |
| C32 | N33 | C34 | 117.5° | 118.8° |
| N33 | C32 | H12 | 109.4° | 109.6° |
| N33 | C32 | H13 | 109.4° | 109.6° |
| N33 | C33 | O33 | 120.1° | 120.0° |
| C33 | N33 | C34 | 120.7° | 120.6° |
| C35 | C34 | N33 | 110.2° | 108.8° |
| C35 | C34 | H14 | 109.3° | 109.5° |
| C35 | C34 | H15 | 109.3° | 109.7° |
| C34 | C35 | H16 | 109.2° | 109.5° |
| C34 | C35 | H17 | 109.2° | 109.5° |
| N33 | C34 | H14 | 109.3° | 109.6° |
| N33 | C34 | H15 | 109.3° | 109.6° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H12 | C32 | H13 | 109.5° | 109.7° |
| H14 | C34 | H15 | 109.5° | 109.6° |
| H16 | C35 | H17 | 109.4° | 109.5° |
| H18 | C36 | H19 | 109.5° | 109.5° |
| H20 | C37 | H21 | 109.4° | 109.4° |
| H20 | C37 | H22 | 109.4° | 109.5° |
| H21 | C37 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL6 | C6 | C7 | C5 | 177.8° | 179.9° |
| CL6 | C6 | C7 | C9 | 171.7° | 180.0° |
| CL6 | C6 | C5 | C4 | 171.5° | 179.8° |
| CL6 | C6 | C7 | H2 | 8.4° | 0.0° |
| CL6 | C6 | C5 | H4 | 8.5° | 0.1° |
| C6 | C7 | C9 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 6.4° | 0.1° |
| C6 | C7 | C9 | N1 | 177.6° | 180.0° |
| C6 | C7 | C9 | C8 | 1.1° | 0.2° |
| C7 | C6 | C5 | H4 | 173.6° | 180.0° |
| C5 | C6 | C7 | C9 | 6.2° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C8 | 1.1° | 0.1° |
| C5 | C6 | C7 | H2 | 173.8° | 179.9° |
| C6 | C5 | C4 | H3 | 178.9° | 179.8° |
| C7 | C9 | N1 | C8 | 178.8° | 179.8° |
| C7 | C9 | N1 | C2 | 177.2° | 179.8° |
| C7 | C9 | C8 | C4 | 4.1° | 0.2° |
| C7 | C9 | C8 | C3 | 173.7° | 179.8° |
| C7 | C9 | N1 | H1 | 2.8° | 0.1° |
| C5 | C4 | C8 | C9 | 3.9° | 0.1° |
| C5 | C4 | C8 | H3 | 180.0° | 179.8° |
| C5 | C4 | C8 | C3 | 173.6° | 179.9° |
| C9 | N1 | C2 | H1 | 180.0° | 179.9° |
| N1 | C9 | C8 | C4 | 177.0° | 179.9° |
| N1 | C9 | C8 | C3 | 5.1° | 0.1° |
| C9 | N1 | C2 | O2 | 177.6° | 180.0° |
| C9 | N1 | C2 | C3 | 2.3° | 0.0° |
| N1 | C9 | C7 | H2 | 2.4° | 0.0° |
| C8 | C9 | N1 | C2 | 1.6° | 0.1° |
| C9 | C8 | C4 | C3 | 177.5° | 180.0° |
| C9 | C8 | C3 | C2 | 6.0° | 0.0° |
| C9 | C8 | C3 | C10 | 112.0° | 118.6° |
| C9 | C8 | C3 | C31 | 123.9° | 118.7° |
| C8 | C9 | N1 | H1 | 178.4° | 180.0° |
| C8 | C9 | C7 | H2 | 178.9° | 179.8° |
| C9 | C8 | C4 | H3 | 176.0° | 179.9° |
| CL1 | C13 | C14 | C12 | 179.8° | 179.6° |
| CL1 | C13 | C14 | C15 | 179.0° | 179.7° |
| CL1 | C13 | C12 | C11 | 179.3° | 179.8° |
| CL1 | C13 | C12 | H5 | 0.7° | 0.4° |
| CL1 | C13 | C14 | H11 | 1.0° | 0.3° |
| N1 | C2 | C3 | C8 | 4.9° | 0.0° |
| N1 | C2 | O2 | C3 | 179.9° | 180.0° |
| N1 | C2 | C3 | C10 | 111.1° | 118.7° |
| N1 | C2 | C3 | C31 | 122.6° | 118.8° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H5 | 179.5° | 179.9° |
| C13 | C14 | C15 | H10 | 179.5° | 179.9° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.8° |
| C13 | C12 | C11 | C16 | 0.1° | 0.1° |
| C13 | C12 | C11 | C10 | 179.7° | 179.9° |
| C12 | C13 | C14 | H11 | 179.2° | 179.9° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C14 | C15 | C16 | H9 | 179.9° | 179.9° |
| C4 | C8 | C3 | C2 | 176.3° | 180.0° |
| C4 | C8 | C3 | C10 | 65.7° | 61.4° |
| C4 | C8 | C3 | C31 | 58.4° | 61.3° |
| C8 | C4 | C5 | H4 | 178.9° | 180.0° |
| C8 | C3 | C2 | O2 | 175.1° | 180.0° |
| C8 | C3 | C2 | C10 | 116.0° | 118.7° |
| C8 | C3 | C2 | C31 | 117.8° | 118.8° |
| C8 | C3 | C10 | C31 | 123.8° | 122.8° |
| C8 | C3 | C10 | C11 | 69.6° | 55.4° |
| C8 | C3 | C31 | C36 | 81.3° | 179.7° |
| C8 | C3 | C31 | C32 | 155.1° | 59.9° |
| C3 | C8 | C4 | H3 | 6.5° | 0.1° |
| C8 | C3 | C10 | H6 | 170.0° | 175.3° |
| C8 | C3 | C10 | H7 | 50.8° | 64.7° |
| C8 | C3 | C31 | H8 | 36.8° | 60.2° |
| C15 | C16 | C11 | C12 | 0.4° | 0.0° |
| C15 | C16 | C11 | H9 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 179.5° | 180.0° |
| C12 | C11 | C10 | C3 | 106.0° | 90.0° |
| C12 | C11 | C16 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | H6 | 133.6° | 30.0° |
| C12 | C11 | C10 | H7 | 14.4° | 150.0° |
| C12 | C11 | C16 | H9 | 179.6° | 180.0° |
| O2 | C2 | C3 | C10 | 69.0° | 61.4° |
| O2 | C2 | C3 | C31 | 57.3° | 61.2° |
| O2 | C2 | N1 | H1 | 2.4° | 0.1° |
| C2 | C3 | C10 | C31 | 126.2° | 122.6° |
| C2 | C3 | C10 | C11 | 40.4° | 59.3° |
| C2 | C3 | C31 | C36 | 168.1° | 65.0° |
| C2 | C3 | C31 | C32 | 44.4° | 54.8° |
| C3 | C2 | N1 | H1 | 177.7° | 179.9° |
| C2 | C3 | C10 | H6 | 80.0° | 60.7° |
| C2 | C3 | C10 | H7 | 160.8° | 179.3° |
| C2 | C3 | C31 | H8 | 73.8° | 174.9° |
| C3 | C10 | C11 | C16 | 74.4° | 90.0° |
| C3 | C10 | C11 | H6 | 120.4° | 120.0° |
| C3 | C10 | C11 | H7 | 120.4° | 120.0° |
| C10 | C3 | C31 | C36 | 41.5° | 57.6° |
| C10 | C3 | C31 | C32 | 82.1° | 177.4° |
| C3 | C10 | H6 | H7 | 118.8° | 120.0° |
| C10 | C3 | C31 | H8 | 159.6° | 62.5° |
| C31 | C3 | C10 | C11 | 166.6° | 178.1° |
| C3 | C31 | C36 | C32 | 124.4° | 119.9° |
| C3 | C31 | C36 | H8 | 118.0° | 120.0° |
| C3 | C31 | C32 | H8 | 118.2° | 120.0° |
| C3 | C31 | C36 | C35 | 176.9° | 178.7° |
| C3 | C31 | C32 | N33 | 178.7° | 174.6° |
| C31 | C3 | C10 | H6 | 46.2° | 61.9° |
| C31 | C3 | C10 | H7 | 73.0° | 58.1° |
| C3 | C31 | C32 | H12 | 58.7° | 54.8° |
| C3 | C31 | C32 | H13 | 61.3° | 65.6° |
| C3 | C31 | C36 | H18 | 56.8° | 58.7° |
| C3 | C31 | C36 | H19 | 63.0° | 61.3° |
| C16 | C11 | C12 | H5 | 179.9° | 179.9° |
| C16 | C11 | C10 | H6 | 46.0° | 150.0° |
| C16 | C11 | C10 | H7 | 165.2° | 30.0° |
| C11 | C16 | C15 | H10 | 179.9° | 179.9° |
| C10 | C11 | C12 | H5 | 0.3° | 0.1° |
| C11 | C10 | H6 | H7 | 118.8° | 120.0° |
| C10 | C11 | C16 | H9 | 0.0° | 0.0° |
| C36 | C31 | C32 | H8 | 117.6° | 120.0° |
| C31 | C36 | C35 | H18 | 120.1° | 120.0° |
| C31 | C36 | C35 | H19 | 120.1° | 120.1° |
| C36 | C31 | C32 | N33 | 54.5° | 54.7° |
| C31 | C36 | C35 | C34 | 57.6° | 61.4° |
| C36 | C31 | C32 | H12 | 65.5° | 65.2° |
| C36 | C31 | C32 | H13 | 174.6° | 174.5° |
| C31 | C36 | C35 | H16 | 62.6° | 178.7° |
| C31 | C36 | C35 | H17 | 177.8° | 58.6° |
| C31 | C36 | H18 | H19 | 119.8° | 120.0° |
| C32 | C31 | C36 | C35 | 58.7° | 61.4° |
| C31 | C32 | N33 | H12 | 120.0° | 119.8° |
| C31 | C32 | N33 | H13 | 120.0° | 119.8° |
| C31 | C32 | N33 | C33 | 116.0° | 126.4° |
| C31 | C32 | N33 | C34 | 53.3° | 53.6° |
| C31 | C32 | H12 | H13 | 119.9° | 120.3° |
| C32 | C31 | C36 | H18 | 178.8° | 178.6° |
| C32 | C31 | C36 | H19 | 61.4° | 58.6° |
| C37 | C33 | N33 | C32 | 9.7° | 174.3° |
| C37 | C33 | N33 | O33 | 180.0° | 180.0° |
| C37 | C33 | N33 | C34 | 178.7° | 5.7° |
| C33 | C37 | H20 | H21 | 120.0° | 120.0° |
| C33 | C37 | H20 | H22 | 120.0° | 120.0° |
| C33 | C37 | H21 | H22 | 120.0° | 120.0° |
| C36 | C35 | C34 | H16 | 120.2° | 120.0° |
| C36 | C35 | C34 | H17 | 120.2° | 120.0° |
| C36 | C35 | C34 | N33 | 52.6° | 54.6° |
| C35 | C36 | C31 | H8 | 58.9° | 58.6° |
| C36 | C35 | C34 | H14 | 172.7° | 65.2° |
| C36 | C35 | C34 | H15 | 67.5° | 174.5° |
| C36 | C35 | H16 | H17 | 119.5° | 120.1° |
| C35 | C36 | H18 | H19 | 119.7° | 120.0° |
| C32 | N33 | C33 | C34 | 169.0° | 180.0° |
| C32 | N33 | C33 | O33 | 170.4° | 5.7° |
| C32 | N33 | C34 | C35 | 52.4° | 53.6° |
| N33 | C32 | C31 | H8 | 63.1° | 65.4° |
| N33 | C32 | H12 | H13 | 119.9° | 120.4° |
| C32 | N33 | C34 | H14 | 172.5° | 66.1° |
| C32 | N33 | C34 | H15 | 67.7° | 173.5° |
| C33 | N33 | C34 | C35 | 117.0° | 126.4° |
| C33 | N33 | C32 | H12 | 124.0° | 113.8° |
| C33 | N33 | C32 | H13 | 4.0° | 6.6° |
| C33 | N33 | C34 | H14 | 3.1° | 113.8° |
| C33 | N33 | C34 | H15 | 122.9° | 6.5° |
| N33 | C33 | C37 | H20 | 180.0° | 5.6° |
| N33 | C33 | C37 | H21 | 60.0° | 125.5° |
| N33 | C33 | C37 | H22 | 60.1° | 114.4° |
| O33 | C33 | N33 | C34 | 1.4° | 174.4° |
| O33 | C33 | C37 | H20 | 0.0° | 174.4° |
| O33 | C33 | C37 | H21 | 120.0° | 54.4° |
| O33 | C33 | C37 | H22 | 120.0° | 65.6° |
| C35 | C34 | N33 | H14 | 120.1° | 119.7° |
| C35 | C34 | N33 | H15 | 120.1° | 119.9° |
| C35 | C34 | H14 | H15 | 119.7° | 120.4° |
| C34 | C35 | H16 | H17 | 119.5° | 120.1° |
| C34 | C35 | C36 | H18 | 177.7° | 178.7° |
| C34 | C35 | C36 | H19 | 62.5° | 58.7° |
| C34 | N33 | C32 | H12 | 66.7° | 66.1° |
| C34 | N33 | C32 | H13 | 173.4° | 173.4° |
| N33 | C34 | H14 | H15 | 119.7° | 120.4° |
| N33 | C34 | C35 | H16 | 67.6° | 174.6° |
| N33 | C34 | C35 | H17 | 172.8° | 65.3° |
| H3 | C4 | C5 | H4 | 1.1° | 0.2° |
| H8 | C31 | C32 | H12 | 176.9° | 174.8° |
| H8 | C31 | C32 | H13 | 57.0° | 54.4° |
| H8 | C31 | C36 | H18 | 61.2° | 61.3° |
| H8 | C31 | C36 | H19 | 179.0° | 178.7° |
| H9 | C16 | C15 | H10 | 0.1° | 0.1° |
| H10 | C15 | C14 | H11 | 0.5° | 0.1° |
| H14 | C34 | C35 | H16 | 52.6° | 54.8° |
| H14 | C34 | C35 | H17 | 67.1° | 174.9° |
| H15 | C34 | C35 | H16 | 172.3° | 65.5° |
| H15 | C34 | C35 | H17 | 52.7° | 54.5° |
| H16 | C35 | C36 | H18 | 57.5° | 58.7° |
| H16 | C35 | C36 | H19 | 177.3° | 61.3° |
| H17 | C35 | C36 | H18 | 62.2° | 61.4° |
| H17 | C35 | C36 | H19 | 57.7° | 178.6° |
| H20 | C37 | H21 | H22 | 119.9° | 120.0° |
