6RW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.54Å | 1.36Å | |
| C11 | C12 | sing | 1.55Å | 1.60Å | |
| C12 | C13 | sing | 1.55Å | 1.63Å | |
| C13 | C09 | sing | 1.54Å | 1.39Å | |
| C13 | S14 | sing | 1.81Å | 1.86Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | N07 | sing | 1.32Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | N08 | sing | 1.40Å | 1.44Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | N07 | doub | 1.32Å | 1.35Å | Aromatic |
| N08 | C09 | sing | 1.46Å | 1.40Å | |
| S14 | O15 | doub | 1.42Å | 1.44Å | |
| S14 | O16 | doub | 1.42Å | 1.44Å | |
| S14 | C17 | sing | 1.81Å | 1.77Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | C09 | sing | 1.54Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 104.9° | 104.2° |
| C11 | C10 | H1 | 109.7° | 110.0° |
| C11 | C10 | H2 | 109.7° | 110.0° |
| C10 | C11 | H4 | 110.6° | 110.5° |
| C10 | C11 | H5 | 110.6° | 110.5° |
| C11 | C10 | C09 | 108.6° | 106.6° |
| C11 | C12 | C13 | 100.4° | 102.8° |
| C12 | C11 | H4 | 110.6° | 110.5° |
| C12 | C11 | H5 | 110.6° | 110.5° |
| C11 | C12 | H6 | 111.7° | 110.8° |
| C11 | C12 | H7 | 111.7° | 110.7° |
| C12 | C13 | C09 | 104.1° | 104.2° |
| C12 | C13 | S14 | 112.7° | 110.5° |
| C13 | C12 | H6 | 111.7° | 110.7° |
| C13 | C12 | H7 | 111.7° | 110.8° |
| C12 | C13 | H8 | 105.3° | 110.5° |
| C09 | C13 | S14 | 122.2° | 110.5° |
| C13 | C09 | N08 | 120.5° | 110.0° |
| C09 | C13 | H8 | 108.0° | 110.5° |
| C13 | C09 | H16 | 108.7° | 110.0° |
| C13 | C09 | C10 | 104.1° | 106.6° |
| C13 | S14 | O15 | 111.2° | 108.6° |
| C13 | S14 | O16 | 109.5° | 108.6° |
| C13 | S14 | C17 | 114.2° | 101.9° |
| S14 | C13 | H8 | 103.3° | 110.5° |
| C01 | C02 | C03 | 121.9° | 119.7° |
| C01 | C02 | N07 | 117.6° | 119.6° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.4° | 109.4° |
| C03 | C02 | N07 | 120.5° | 120.7° |
| C02 | C03 | C04 | 119.0° | 119.0° |
| C02 | C03 | N08 | 123.4° | 120.5° |
| C02 | N07 | C06 | 121.2° | 121.8° |
| C04 | C03 | N08 | 117.7° | 120.5° |
| C03 | C04 | C05 | 118.9° | 118.3° |
| C03 | C04 | H12 | 120.5° | 120.8° |
| C03 | N08 | C09 | 116.1° | 120.0° |
| C03 | N08 | H15 | 107.8° | 119.9° |
| C04 | C05 | C06 | 120.0° | 119.3° |
| C05 | C04 | H12 | 120.6° | 120.9° |
| C04 | C05 | H13 | 120.0° | 120.3° |
| C05 | C06 | N07 | 120.4° | 121.0° |
| C06 | C05 | H13 | 120.0° | 120.4° |
| C05 | C06 | H14 | 119.8° | 119.5° |
| N07 | C06 | H14 | 119.8° | 119.5° |
| C09 | N08 | H15 | 107.8° | 120.0° |
| N08 | C09 | H16 | 108.4° | 110.0° |
| N08 | C09 | C10 | 109.1° | 110.1° |
| O15 | S14 | O16 | 100.6° | 119.2° |
| O15 | S14 | C17 | 110.0° | 108.6° |
| O16 | S14 | C17 | 110.5° | 108.6° |
| S14 | C17 | H18 | 109.5° | 109.4° |
| S14 | C17 | H19 | 109.5° | 109.5° |
| S14 | C17 | H20 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H1 | C10 | C09 | 109.7° | 110.0° |
| H2 | C10 | C09 | 109.7° | 110.0° |
| H4 | C11 | H5 | 109.5° | 110.5° |
| H6 | C12 | H7 | 109.5° | 110.8° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H16 | C09 | C10 | 105.1° | 110.1° |
| H18 | C17 | H19 | 109.4° | 109.4° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H4 | 119.3° | 118.7° |
| C10 | C11 | C12 | H5 | 119.3° | 118.7° |
| C10 | C11 | C12 | C13 | 37.6° | 37.9° |
| C11 | C10 | C09 | C13 | 6.1° | 0.0° |
| C11 | C10 | C09 | N08 | 123.7° | 119.3° |
| C11 | C10 | H1 | H2 | 120.4° | 121.4° |
| C11 | C10 | H1 | C09 | 119.2° | 117.2° |
| C11 | C10 | H2 | C09 | 119.2° | 117.2° |
| C10 | C11 | H4 | H5 | 122.1° | 122.6° |
| C10 | C11 | C12 | H6 | 80.9° | 80.4° |
| C10 | C11 | C12 | H7 | 156.2° | 156.3° |
| C11 | C10 | C09 | H16 | 120.3° | 119.3° |
| C11 | C12 | C13 | H6 | 118.5° | 118.3° |
| C11 | C12 | C13 | H7 | 118.5° | 118.3° |
| C11 | C12 | C13 | C09 | 42.0° | 37.9° |
| C11 | C12 | C13 | S14 | 176.6° | 156.6° |
| C12 | C11 | C10 | H1 | 140.9° | 142.9° |
| C12 | C11 | C10 | H2 | 98.8° | 95.7° |
| C12 | C11 | H4 | H5 | 122.1° | 122.6° |
| C11 | C12 | H6 | H7 | 124.2° | 123.3° |
| C11 | C12 | C13 | H8 | 71.5° | 80.7° |
| C12 | C11 | C10 | C09 | 21.0° | 23.6° |
| C12 | C13 | C09 | S14 | 129.0° | 118.7° |
| C12 | C13 | C09 | H8 | 111.6° | 118.7° |
| C12 | C13 | S14 | H8 | 113.1° | 122.6° |
| C12 | C13 | C09 | N08 | 93.2° | 95.7° |
| C12 | C13 | S14 | O15 | 136.4° | 178.9° |
| C12 | C13 | S14 | O16 | 26.1° | 47.8° |
| C12 | C13 | S14 | C17 | 98.4° | 66.6° |
| C13 | C12 | C11 | H4 | 156.9° | 156.6° |
| C13 | C12 | C11 | H5 | 81.6° | 80.7° |
| C13 | C12 | H6 | H7 | 124.2° | 123.4° |
| C12 | C13 | C09 | H16 | 141.0° | 142.9° |
| C12 | C13 | C09 | C10 | 29.4° | 23.6° |
| C09 | C13 | S14 | H8 | 121.7° | 122.6° |
| C13 | C09 | N08 | C03 | 152.7° | 107.7° |
| C13 | C09 | N08 | H16 | 126.0° | 121.3° |
| C13 | C09 | N08 | C10 | 120.2° | 117.2° |
| C09 | C13 | S14 | O15 | 98.4° | 64.1° |
| C09 | C13 | S14 | O16 | 151.3° | 67.0° |
| C09 | C13 | S14 | C17 | 26.7° | 178.6° |
| C13 | C09 | C10 | H1 | 113.8° | 119.3° |
| C13 | C09 | C10 | H2 | 125.9° | 119.3° |
| C09 | C13 | C12 | H6 | 76.5° | 80.4° |
| C09 | C13 | C12 | H7 | 160.6° | 156.2° |
| C13 | C09 | N08 | H15 | 31.7° | 72.3° |
| C13 | C09 | H16 | C10 | 111.0° | 117.2° |
| S14 | C13 | C09 | N08 | 35.8° | 23.0° |
| C13 | S14 | O15 | O16 | 116.0° | 125.0° |
| C13 | S14 | O15 | C17 | 127.5° | 110.1° |
| C13 | S14 | O16 | C17 | 126.6° | 110.0° |
| S14 | C13 | C12 | H6 | 58.1° | 38.3° |
| S14 | C13 | C12 | H7 | 64.9° | 85.1° |
| S14 | C13 | C09 | H16 | 90.0° | 98.4° |
| C13 | S14 | C17 | H18 | 180.0° | 60.1° |
| C13 | S14 | C17 | H19 | 60.0° | 180.0° |
| C13 | S14 | C17 | H20 | 60.0° | 60.0° |
| S14 | C13 | C09 | C10 | 158.4° | 142.3° |
| C01 | C02 | C03 | N07 | 179.8° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C03 | N08 | 0.4° | 0.0° |
| C01 | C02 | N07 | C06 | 180.0° | 179.7° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C03 | C04 | N08 | 179.5° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | N07 | C06 | 0.2° | 0.6° |
| C02 | C03 | N08 | C09 | 162.3° | 180.0° |
| C03 | C02 | C01 | H9 | 179.8° | 89.9° |
| C03 | C02 | C01 | H10 | 60.2° | 150.0° |
| C03 | C02 | C01 | H11 | 59.8° | 30.0° |
| C02 | C03 | C04 | H12 | 180.0° | 180.0° |
| C02 | C03 | N08 | H15 | 76.7° | 0.0° |
| N07 | C02 | C03 | C04 | 0.3° | 0.3° |
| N07 | C02 | C03 | N08 | 179.8° | 179.7° |
| C02 | N07 | C06 | C05 | 0.3° | 0.6° |
| N07 | C02 | C01 | H9 | 0.0° | 90.3° |
| N07 | C02 | C01 | H10 | 120.0° | 29.7° |
| N07 | C02 | C01 | H11 | 120.0° | 149.7° |
| C02 | N07 | C06 | H14 | 179.7° | 179.6° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | N08 | C09 | 17.2° | 0.0° |
| C03 | C04 | C05 | H13 | 179.6° | 180.0° |
| C04 | C03 | N08 | H15 | 103.8° | 180.0° |
| N08 | C03 | C04 | C05 | 179.6° | 180.0° |
| C03 | N08 | C09 | H15 | 121.0° | 180.0° |
| N08 | C03 | C04 | H12 | 0.5° | 0.0° |
| C03 | N08 | C09 | H16 | 26.8° | 13.6° |
| C03 | N08 | C09 | C10 | 87.1° | 135.1° |
| C04 | C05 | C06 | H13 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 0.6° | 0.3° |
| C04 | C05 | C06 | H14 | 179.4° | 179.9° |
| C05 | C06 | N07 | H14 | 180.0° | 179.8° |
| C06 | C05 | C04 | H12 | 179.6° | 180.0° |
| N07 | C06 | C05 | H13 | 179.4° | 179.7° |
| N08 | C09 | C10 | H1 | 116.4° | 121.4° |
| N08 | C09 | C10 | H2 | 3.9° | 0.0° |
| N08 | C09 | C13 | H8 | 155.2° | 145.6° |
| N08 | C09 | H16 | C10 | 116.5° | 121.5° |
| O15 | S14 | O16 | C17 | 116.2° | 124.9° |
| O15 | S14 | C13 | H8 | 23.3° | 58.5° |
| O15 | S14 | C17 | H18 | 54.2° | 54.5° |
| O15 | S14 | C17 | H19 | 65.8° | 65.5° |
| O15 | S14 | C17 | H20 | 174.2° | 174.5° |
| O16 | S14 | C13 | H8 | 87.1° | 170.4° |
| O16 | S14 | C17 | H18 | 56.0° | 174.5° |
| O16 | S14 | C17 | H19 | 176.0° | 65.5° |
| O16 | S14 | C17 | H20 | 64.0° | 54.5° |
| C17 | S14 | C13 | H8 | 148.4° | 56.0° |
| S14 | C17 | H18 | H19 | 120.0° | 120.0° |
| S14 | C17 | H18 | H20 | 120.0° | 120.0° |
| S14 | C17 | H19 | H20 | 120.0° | 120.0° |
| H1 | C10 | H2 | C09 | 120.4° | 121.4° |
| H1 | C10 | C11 | H4 | 99.9° | 98.4° |
| H1 | C10 | C11 | H5 | 21.6° | 24.2° |
| H1 | C10 | C09 | H16 | 0.4° | 0.0° |
| H2 | C10 | C11 | H4 | 20.4° | 23.0° |
| H2 | C10 | C11 | H5 | 141.9° | 145.6° |
| H2 | C10 | C09 | H16 | 119.9° | 121.4° |
| H4 | C11 | C12 | H6 | 38.4° | 38.3° |
| H4 | C11 | C12 | H7 | 84.6° | 85.0° |
| H4 | C11 | C10 | C09 | 140.3° | 142.3° |
| H5 | C11 | C12 | H6 | 159.8° | 161.0° |
| H5 | C11 | C12 | H7 | 36.9° | 37.6° |
| H5 | C11 | C10 | C09 | 98.2° | 95.1° |
| H6 | C12 | C13 | H8 | 170.0° | 161.0° |
| H7 | C12 | C13 | H8 | 47.0° | 37.6° |
| H8 | C13 | C09 | H16 | 29.4° | 24.2° |
| H8 | C13 | C09 | C10 | 82.2° | 95.1° |
| H9 | C01 | H10 | H11 | 120.0° | 119.9° |
| H12 | C04 | C05 | H13 | 0.4° | 0.0° |
| H13 | C05 | C06 | H14 | 0.6° | 0.0° |
| H15 | N08 | C09 | H16 | 94.2° | 166.3° |
| H15 | N08 | C09 | C10 | 151.9° | 44.9° |
| H18 | C17 | H19 | H20 | 120.0° | 120.0° |
