Q8P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C10 | sing | 1.54Å | 1.54Å | |
| C14 | C13 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.55Å | 1.54Å | |
| C12 | N02 | sing | 1.46Å | 1.49Å | |
| O02 | S01 | doub | 1.42Å | 1.41Å | |
| C07 | N02 | sing | 1.36Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.36Å | Aromatic |
| N02 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
| BR1 | C02 | sing | 1.89Å | 1.87Å | |
| S01 | O03 | doub | 1.42Å | 1.43Å | |
| S01 | N01 | sing | 1.66Å | 1.66Å | |
| S01 | C04 | sing | 1.76Å | 1.81Å | |
| C08 | N01 | sing | 1.40Å | 1.39Å | |
| C08 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
| O04 | C15 | doub | 1.22Å | 1.23Å | |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C15 | sing | 1.47Å | 1.48Å | |
| C09 | N03 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N04 | sing | 1.35Å | 1.36Å | |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| N04 | C16 | sing | 1.46Å | 1.47Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.37Å | |
| C06 | CL1 | sing | 1.74Å | 1.73Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N04 | H17 | sing | 0.97Å | 1.00Å | |
| O01 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C14 | C13 | 107.6° | 104.2° |
| C14 | C10 | C11 | 108.1° | 106.6° |
| C14 | C10 | H1 | 109.8° | 110.0° |
| C14 | C10 | H2 | 109.8° | 110.1° |
| C10 | C14 | H11 | 109.9° | 110.5° |
| C10 | C14 | H12 | 109.9° | 110.5° |
| C14 | C13 | C12 | 105.8° | 102.7° |
| C14 | C13 | H3 | 110.4° | 110.8° |
| C14 | C13 | H4 | 110.4° | 111.0° |
| C13 | C14 | H11 | 109.9° | 110.4° |
| C13 | C14 | H12 | 109.9° | 110.5° |
| C10 | C11 | C12 | 104.9° | 106.6° |
| C11 | C10 | H1 | 109.8° | 110.0° |
| C11 | C10 | H2 | 109.9° | 110.0° |
| C10 | C11 | H8 | 110.6° | 110.1° |
| C10 | C11 | H9 | 110.6° | 110.0° |
| C11 | C12 | C13 | 107.5° | 104.2° |
| C11 | C12 | N02 | 111.4° | 110.5° |
| C12 | C11 | H8 | 110.6° | 110.0° |
| C12 | C11 | H9 | 110.6° | 110.0° |
| C11 | C12 | H10 | 107.9° | 110.5° |
| C13 | C12 | N02 | 113.6° | 110.5° |
| C12 | C13 | H3 | 110.4° | 110.8° |
| C12 | C13 | H4 | 110.4° | 110.7° |
| C13 | C12 | H10 | 107.8° | 110.5° |
| C12 | N02 | C07 | 127.4° | 126.5° |
| C12 | N02 | C09 | 125.9° | 126.4° |
| N02 | C12 | H10 | 108.4° | 110.6° |
| O02 | S01 | O03 | 117.5° | 123.2° |
| O02 | S01 | N01 | 110.8° | 106.4° |
| O02 | S01 | C04 | 110.7° | 106.4° |
| N02 | C07 | C08 | 106.0° | 107.0° |
| C07 | N02 | C09 | 106.7° | 107.1° |
| N02 | C07 | H7 | 127.0° | 126.5° |
| C07 | C08 | N01 | 130.3° | 125.8° |
| C07 | C08 | N03 | 112.0° | 108.3° |
| C08 | C07 | H7 | 127.0° | 126.5° |
| N02 | C09 | C15 | 124.4° | 125.8° |
| N02 | C09 | N03 | 109.9° | 108.5° |
| BR1 | C02 | C03 | 118.6° | 120.0° |
| BR1 | C02 | C01 | 120.4° | 119.9° |
| O03 | S01 | N01 | 105.4° | 106.4° |
| O03 | S01 | C04 | 105.6° | 106.4° |
| N01 | S01 | C04 | 106.2° | 107.2° |
| S01 | N01 | C08 | 116.9° | 120.0° |
| S01 | N01 | H16 | 107.6° | 120.0° |
| S01 | C04 | C03 | 118.9° | 120.0° |
| S01 | C04 | C05 | 122.7° | 120.0° |
| N01 | C08 | N03 | 117.6° | 125.9° |
| C08 | N01 | H16 | 107.6° | 120.0° |
| C08 | N03 | C09 | 105.4° | 109.2° |
| O04 | C15 | C09 | 127.3° | 120.0° |
| O04 | C15 | N04 | 116.0° | 120.0° |
| C02 | C03 | C04 | 120.3° | 120.1° |
| C03 | C02 | C01 | 121.0° | 120.1° |
| C02 | C03 | H6 | 119.9° | 120.0° |
| C03 | C04 | C05 | 118.4° | 120.0° |
| C04 | C03 | H6 | 119.8° | 120.0° |
| C15 | C09 | N03 | 125.7° | 125.7° |
| C09 | C15 | N04 | 116.7° | 120.1° |
| C15 | N04 | C16 | 123.6° | 120.0° |
| C15 | N04 | H17 | 118.2° | 120.0° |
| C02 | C01 | C06 | 119.2° | 120.0° |
| C02 | C01 | H5 | 120.4° | 120.0° |
| C04 | C05 | C06 | 121.2° | 119.9° |
| C04 | C05 | O01 | 121.0° | 120.1° |
| N04 | C16 | H13 | 109.5° | 109.5° |
| N04 | C16 | H14 | 109.5° | 109.5° |
| N04 | C16 | H15 | 109.5° | 109.4° |
| C16 | N04 | H17 | 118.2° | 120.0° |
| C01 | C06 | C05 | 119.9° | 119.9° |
| C01 | C06 | CL1 | 119.5° | 120.0° |
| C06 | C01 | H5 | 120.4° | 120.0° |
| C06 | C05 | O01 | 117.9° | 120.0° |
| C05 | C06 | CL1 | 120.6° | 120.0° |
| C05 | O01 | H18 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H3 | C13 | H4 | 109.4° | 110.7° |
| H8 | C11 | H9 | 109.5° | 110.1° |
| H11 | C14 | H12 | 109.5° | 110.6° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C14 | C13 | H11 | 119.7° | 118.7° |
| C10 | C14 | C13 | H12 | 119.7° | 118.7° |
| C14 | C10 | C11 | H1 | 119.8° | 119.2° |
| C14 | C10 | C11 | H2 | 119.8° | 119.4° |
| C14 | C10 | C11 | C12 | 19.7° | 0.0° |
| C10 | C14 | C13 | C12 | 8.5° | 37.9° |
| C14 | C10 | H1 | H2 | 120.6° | 121.4° |
| C10 | C14 | C13 | H3 | 110.9° | 80.4° |
| C10 | C14 | C13 | H4 | 128.0° | 156.3° |
| C14 | C10 | C11 | H8 | 139.0° | 119.3° |
| C14 | C10 | C11 | H9 | 99.5° | 119.2° |
| C10 | C14 | H11 | H12 | 120.8° | 122.7° |
| C13 | C14 | C10 | C11 | 7.0° | 23.6° |
| C14 | C13 | C12 | C11 | 21.1° | 38.0° |
| C14 | C13 | C12 | H3 | 119.5° | 118.3° |
| C14 | C13 | C12 | H4 | 119.4° | 118.5° |
| C14 | C13 | C12 | N02 | 102.7° | 156.6° |
| C13 | C14 | C10 | H1 | 112.8° | 142.9° |
| C13 | C14 | C10 | H2 | 126.8° | 95.7° |
| C14 | C13 | H3 | H4 | 121.7° | 123.5° |
| C14 | C13 | C12 | H10 | 137.1° | 80.7° |
| C13 | C14 | H11 | H12 | 120.9° | 122.6° |
| C10 | C11 | C12 | H8 | 119.3° | 119.3° |
| C10 | C11 | C12 | H9 | 119.3° | 119.3° |
| C10 | C11 | C12 | C13 | 25.2° | 23.6° |
| C10 | C11 | C12 | N02 | 99.9° | 142.3° |
| C11 | C10 | H1 | H2 | 120.7° | 121.4° |
| C10 | C11 | H8 | H9 | 122.1° | 121.5° |
| C10 | C11 | C12 | H10 | 141.2° | 95.0° |
| C11 | C10 | C14 | H11 | 112.7° | 95.0° |
| C11 | C10 | C14 | H12 | 126.7° | 142.3° |
| C11 | C12 | C13 | N02 | 123.8° | 118.7° |
| C11 | C12 | C13 | H10 | 116.1° | 118.7° |
| C11 | C12 | N02 | H10 | 118.6° | 122.7° |
| C11 | C12 | N02 | C07 | 80.0° | 54.7° |
| C11 | C12 | N02 | C09 | 101.7° | 125.3° |
| C12 | C11 | C10 | H1 | 100.0° | 119.2° |
| C12 | C11 | C10 | H2 | 139.5° | 119.4° |
| C11 | C12 | C13 | H3 | 98.4° | 80.4° |
| C11 | C12 | C13 | H4 | 140.5° | 156.5° |
| C12 | C11 | H8 | H9 | 122.1° | 121.4° |
| C13 | C12 | N02 | H10 | 119.8° | 122.6° |
| C13 | C12 | N02 | C07 | 41.6° | 60.0° |
| C13 | C12 | N02 | C09 | 136.7° | 120.0° |
| C12 | C13 | H3 | H4 | 121.7° | 123.2° |
| C13 | C12 | C11 | H8 | 144.5° | 95.7° |
| C13 | C12 | C11 | H9 | 94.1° | 142.9° |
| C12 | C13 | C14 | H11 | 128.3° | 80.7° |
| C12 | C13 | C14 | H12 | 111.2° | 156.6° |
| C12 | N02 | C07 | C09 | 178.5° | 180.0° |
| C12 | N02 | C07 | C08 | 179.5° | 180.0° |
| C12 | N02 | C09 | C15 | 0.9° | 0.0° |
| C12 | N02 | C09 | N03 | 179.1° | 180.0° |
| N02 | C12 | C13 | H3 | 137.8° | 38.3° |
| N02 | C12 | C13 | H4 | 16.7° | 84.9° |
| C12 | N02 | C07 | H7 | 0.5° | 0.3° |
| N02 | C12 | C11 | H8 | 19.4° | 23.0° |
| N02 | C12 | C11 | H9 | 140.8° | 98.5° |
| O02 | S01 | O03 | N01 | 123.9° | 122.9° |
| O02 | S01 | O03 | C04 | 124.0° | 123.0° |
| O02 | S01 | N01 | C04 | 120.3° | 113.6° |
| O02 | S01 | N01 | C08 | 38.4° | 49.6° |
| O02 | S01 | C04 | C03 | 2.0° | 1.8° |
| O02 | S01 | C04 | C05 | 178.1° | 178.1° |
| O02 | S01 | N01 | H16 | 82.7° | 130.3° |
| N02 | C07 | C08 | H7 | 180.0° | 179.7° |
| N02 | C07 | C08 | N01 | 178.9° | 180.0° |
| N02 | C07 | C08 | N03 | 1.1° | 0.0° |
| C07 | N02 | C09 | C15 | 179.5° | 180.0° |
| C07 | N02 | C09 | N03 | 0.5° | 0.0° |
| C07 | N02 | C12 | H10 | 161.4° | 177.4° |
| C08 | C07 | N02 | C09 | 1.0° | 0.0° |
| C07 | C08 | N01 | S01 | 67.3° | 174.7° |
| C07 | C08 | N01 | N03 | 177.7° | 179.9° |
| C07 | C08 | N03 | C09 | 0.8° | 0.0° |
| C07 | C08 | N01 | H16 | 53.8° | 5.4° |
| N02 | C09 | N03 | C08 | 0.1° | 0.0° |
| N02 | C09 | C15 | O04 | 24.6° | 0.0° |
| N02 | C09 | C15 | N03 | 179.9° | 180.0° |
| N02 | C09 | C15 | N04 | 155.2° | 179.9° |
| C09 | N02 | C07 | H7 | 179.0° | 179.7° |
| C09 | N02 | C12 | H10 | 16.9° | 2.6° |
| BR1 | C02 | C03 | C01 | 179.7° | 179.9° |
| BR1 | C02 | C03 | C04 | 179.8° | 180.0° |
| BR1 | C02 | C01 | C06 | 180.0° | 180.0° |
| BR1 | C02 | C01 | H5 | 0.0° | 0.3° |
| BR1 | C02 | C03 | H6 | 0.2° | 0.1° |
| O03 | S01 | N01 | C04 | 111.7° | 113.5° |
| O03 | S01 | N01 | C08 | 166.4° | 177.5° |
| O03 | S01 | C04 | C03 | 126.1° | 131.1° |
| O03 | S01 | C04 | C05 | 53.7° | 49.0° |
| O03 | S01 | N01 | H16 | 45.4° | 2.6° |
| S01 | N01 | C08 | H16 | 121.1° | 179.9° |
| S01 | N01 | C08 | N03 | 115.1° | 5.3° |
| N01 | S01 | C04 | C03 | 122.3° | 115.4° |
| N01 | S01 | C04 | C05 | 57.8° | 64.5° |
| C04 | S01 | N01 | C08 | 81.9° | 63.9° |
| S01 | C04 | C03 | C02 | 179.3° | 180.0° |
| S01 | C04 | C03 | C05 | 179.9° | 179.9° |
| S01 | C04 | C05 | C06 | 179.5° | 179.9° |
| S01 | C04 | C05 | O01 | 0.4° | 0.0° |
| S01 | C04 | C03 | H6 | 0.7° | 0.1° |
| C04 | S01 | N01 | H16 | 157.0° | 116.1° |
| N01 | C08 | N03 | C09 | 178.9° | 180.0° |
| N01 | C08 | C07 | H7 | 1.1° | 0.3° |
| C08 | N03 | C09 | C15 | 179.8° | 180.0° |
| N03 | C08 | C07 | H7 | 178.9° | 179.7° |
| N03 | C08 | N01 | H16 | 123.8° | 174.7° |
| O04 | C15 | C09 | N04 | 179.8° | 179.9° |
| O04 | C15 | C09 | N03 | 155.4° | 180.0° |
| O04 | C15 | N04 | C16 | 0.0° | 0.1° |
| O04 | C15 | N04 | H17 | 180.0° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C02 | C01 | C06 | 0.3° | 0.0° |
| C03 | C02 | C01 | H5 | 179.7° | 179.8° |
| C04 | C03 | C02 | C01 | 0.5° | 0.1° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | O01 | 179.7° | 179.9° |
| C09 | C15 | N04 | C16 | 179.8° | 180.0° |
| C09 | C15 | N04 | H17 | 0.2° | 0.1° |
| N03 | C09 | C15 | N04 | 24.9° | 0.1° |
| C15 | N04 | C16 | H17 | 180.0° | 179.9° |
| C15 | N04 | C16 | H13 | 180.0° | 180.0° |
| C15 | N04 | C16 | H14 | 60.0° | 60.0° |
| C15 | N04 | C16 | H15 | 60.0° | 60.1° |
| C02 | C01 | C06 | H5 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | CL1 | 179.8° | 179.7° |
| C01 | C02 | C03 | H6 | 179.5° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | O01 | 179.9° | 180.0° |
| C04 | C05 | C06 | CL1 | 179.8° | 179.7° |
| C05 | C04 | C03 | H6 | 179.5° | 180.0° |
| C04 | C05 | O01 | H18 | 180.0° | 95.1° |
| N04 | C16 | H13 | H14 | 120.0° | 120.0° |
| N04 | C16 | H13 | H15 | 120.0° | 120.0° |
| N04 | C16 | H14 | H15 | 120.0° | 120.0° |
| C01 | C06 | C05 | CL1 | 179.7° | 179.7° |
| C01 | C06 | C05 | O01 | 179.9° | 180.0° |
| C05 | C06 | C01 | H5 | 179.9° | 179.7° |
| C06 | C05 | O01 | H18 | 0.1° | 84.9° |
| O01 | C05 | C06 | CL1 | 0.2° | 0.3° |
| CL1 | C06 | C01 | H5 | 0.2° | 0.0° |
| H1 | C10 | C11 | H8 | 19.3° | 121.5° |
| H1 | C10 | C11 | H9 | 140.7° | 0.0° |
| H1 | C10 | C14 | H11 | 127.5° | 24.3° |
| H1 | C10 | C14 | H12 | 7.0° | 98.5° |
| H2 | C10 | C11 | H8 | 101.2° | 0.1° |
| H2 | C10 | C11 | H9 | 20.3° | 121.4° |
| H2 | C10 | C14 | H11 | 7.1° | 145.6° |
| H2 | C10 | C14 | H12 | 113.5° | 22.9° |
| H3 | C13 | C12 | H10 | 17.7° | 160.9° |
| H3 | C13 | C14 | H11 | 8.8° | 160.9° |
| H3 | C13 | C14 | H12 | 129.4° | 38.3° |
| H4 | C13 | C12 | H10 | 103.5° | 37.8° |
| H4 | C13 | C14 | H11 | 112.3° | 37.6° |
| H4 | C13 | C14 | H12 | 8.3° | 85.0° |
| H8 | C11 | C12 | H10 | 99.5° | 145.7° |
| H9 | C11 | C12 | H10 | 21.9° | 24.2° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H13 | C16 | N04 | H17 | 0.0° | 0.1° |
| H14 | C16 | N04 | H17 | 119.9° | 119.9° |
| H15 | C16 | N04 | H17 | 120.0° | 120.0° |
