O6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S17 | doub | 1.42Å | 1.47Å | |
| O43 | N44 | sing | 1.21Å | 1.34Å | Aromatic |
| O43 | C42 | sing | 1.34Å | 1.31Å | Aromatic |
| C24 | C21 | sing | 1.53Å | 1.51Å | |
| C24 | C27 | sing | 1.53Å | 1.53Å | |
| N44 | C39 | doub | 1.31Å | 1.34Å | Aromatic |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| C45 | C42 | sing | 1.51Å | 1.46Å | |
| C45 | C50 | sing | 1.53Å | 1.51Å | |
| C45 | C47 | sing | 1.53Å | 1.49Å | |
| S17 | N20 | sing | 1.66Å | 1.65Å | |
| S17 | O19 | doub | 1.42Å | 1.46Å | |
| S17 | C12 | sing | 1.76Å | 1.77Å | |
| C42 | C40 | doub | 1.35Å | 1.38Å | Aromatic |
| N20 | C32 | sing | 1.47Å | 1.48Å | |
| C50 | C47 | sing | 1.53Å | 1.50Å | |
| N35 | C27 | sing | 1.47Å | 1.43Å | |
| N35 | C37 | sing | 1.35Å | 1.44Å | |
| C10 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.42Å | 1.37Å | Aromatic |
| C39 | C37 | sing | 1.48Å | 1.49Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | O38 | doub | 1.22Å | 1.18Å | |
| C29 | C32 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.55Å | |
| N01 | C04 | sing | 1.47Å | 1.46Å | |
| C27 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| N01 | H8 | sing | 1.01Å | 1.00Å | |
| N01 | H9 | sing | 1.01Å | 1.00Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| N35 | H19 | sing | 0.97Å | 1.00Å | |
| C40 | H20 | sing | 1.08Å | 1.08Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C47 | H22 | sing | 1.09Å | 1.10Å | |
| C47 | H23 | sing | 1.09Å | 1.10Å | |
| C50 | H24 | sing | 1.09Å | 1.10Å | |
| C50 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S17 | N20 | 109.6° | 106.4° |
| O18 | S17 | O19 | 102.9° | 123.2° |
| O18 | S17 | C12 | 111.1° | 106.4° |
| N44 | O43 | C42 | 108.9° | 111.8° |
| O43 | N44 | C39 | 108.5° | 111.5° |
| O43 | C42 | C45 | 123.7° | 126.7° |
| O43 | C42 | C40 | 108.6° | 106.7° |
| C21 | C24 | C27 | 111.2° | 109.3° |
| C24 | C21 | N20 | 105.9° | 108.8° |
| C21 | C24 | H4 | 109.0° | 109.5° |
| C21 | C24 | H5 | 109.1° | 109.5° |
| C24 | C21 | H17 | 110.4° | 109.6° |
| C24 | C21 | H18 | 110.4° | 109.6° |
| C24 | C27 | N35 | 101.7° | 109.4° |
| C24 | C27 | C29 | 113.5° | 109.6° |
| C24 | C27 | H1 | 111.0° | 109.5° |
| C27 | C24 | H4 | 109.0° | 109.5° |
| C27 | C24 | H5 | 109.0° | 109.5° |
| N44 | C39 | C40 | 107.8° | 106.1° |
| N44 | C39 | C37 | 125.2° | 126.9° |
| C21 | N20 | S17 | 114.4° | 120.6° |
| C21 | N20 | C32 | 117.0° | 118.7° |
| N20 | C21 | H17 | 110.3° | 109.6° |
| N20 | C21 | H18 | 110.3° | 109.6° |
| C42 | C45 | C50 | 125.2° | 117.5° |
| C42 | C45 | C47 | 125.9° | 117.5° |
| C45 | C42 | C40 | 127.6° | 126.7° |
| C42 | C45 | H21 | 112.4° | 115.5° |
| C50 | C45 | C47 | 59.9° | 60.0° |
| C45 | C50 | C47 | 59.6° | 60.0° |
| C50 | C45 | H21 | 111.7° | 117.5° |
| C45 | C50 | H24 | 120.1° | 117.5° |
| C45 | C50 | H25 | 120.1° | 117.5° |
| C45 | C47 | C50 | 60.5° | 60.0° |
| C47 | C45 | H21 | 111.9° | 117.5° |
| C45 | C47 | H22 | 119.9° | 117.5° |
| C45 | C47 | H23 | 119.9° | 117.5° |
| N20 | S17 | O19 | 110.2° | 106.4° |
| N20 | S17 | C12 | 109.8° | 107.2° |
| S17 | N20 | C32 | 114.3° | 120.7° |
| O19 | S17 | C12 | 113.1° | 106.4° |
| S17 | C12 | C10 | 119.8° | 120.0° |
| S17 | C12 | C13 | 119.8° | 120.0° |
| C42 | C40 | C39 | 106.2° | 103.9° |
| C42 | C40 | H20 | 126.9° | 128.1° |
| N20 | C32 | C29 | 106.0° | 108.8° |
| N20 | C32 | H6 | 110.3° | 109.6° |
| N20 | C32 | H7 | 110.4° | 109.7° |
| C50 | C47 | H22 | 119.9° | 117.5° |
| C50 | C47 | H23 | 119.9° | 117.6° |
| C47 | C50 | H24 | 120.1° | 117.5° |
| C47 | C50 | H25 | 120.1° | 117.5° |
| C27 | N35 | C37 | 118.6° | 120.0° |
| N35 | C27 | C29 | 106.9° | 109.4° |
| N35 | C27 | H1 | 112.6° | 109.5° |
| C27 | N35 | H19 | 120.7° | 120.0° |
| N35 | C37 | C39 | 108.1° | 120.0° |
| N35 | C37 | O38 | 124.7° | 120.0° |
| C37 | N35 | H19 | 120.7° | 120.0° |
| C12 | C10 | C08 | 119.9° | 119.9° |
| C10 | C12 | C13 | 120.1° | 120.0° |
| C12 | C10 | H14 | 120.0° | 120.0° |
| C10 | C08 | C07 | 119.9° | 120.0° |
| C10 | C08 | H13 | 120.1° | 119.9° |
| C08 | C10 | H14 | 120.0° | 120.0° |
| C40 | C39 | C37 | 127.0° | 126.9° |
| C39 | C40 | H20 | 126.9° | 128.0° |
| C39 | C37 | O38 | 127.1° | 120.0° |
| C27 | C29 | C32 | 108.7° | 109.3° |
| C29 | C27 | H1 | 110.9° | 109.5° |
| C27 | C29 | H2 | 109.7° | 109.5° |
| C27 | C29 | H3 | 109.6° | 109.5° |
| C12 | C13 | C15 | 120.3° | 120.0° |
| C12 | C13 | H15 | 119.9° | 120.0° |
| C08 | C07 | C15 | 119.6° | 120.0° |
| C08 | C07 | C04 | 120.6° | 120.0° |
| C07 | C08 | H13 | 120.1° | 120.0° |
| C32 | C29 | H2 | 109.6° | 109.5° |
| C32 | C29 | H3 | 109.7° | 109.5° |
| C29 | C32 | H6 | 110.4° | 109.6° |
| C29 | C32 | H7 | 110.3° | 109.6° |
| C13 | C15 | C07 | 120.2° | 120.0° |
| C15 | C13 | H15 | 119.8° | 120.0° |
| C13 | C15 | H16 | 119.9° | 120.0° |
| C15 | C07 | C04 | 119.5° | 120.0° |
| C07 | C15 | H16 | 119.9° | 120.0° |
| C07 | C04 | N01 | 115.0° | 109.5° |
| C07 | C04 | H11 | 108.1° | 109.4° |
| C07 | C04 | H12 | 108.1° | 109.5° |
| C04 | N01 | H8 | 109.5° | 111.0° |
| C04 | N01 | H9 | 109.5° | 111.0° |
| N01 | C04 | H11 | 108.1° | 109.5° |
| N01 | C04 | H12 | 108.1° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.4° | 109.6° |
| H6 | C32 | H7 | 109.5° | 109.5° |
| H8 | N01 | H9 | 109.4° | 111.0° |
| H11 | C04 | H12 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.6° |
| H22 | C47 | H23 | 109.5° | 115.5° |
| H24 | C50 | H25 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S17 | N20 | C21 | 54.0° | 156.5° |
| O18 | S17 | N20 | O19 | 112.5° | 132.9° |
| O18 | S17 | N20 | C12 | 122.3° | 113.5° |
| O18 | S17 | O19 | C12 | 120.0° | 123.0° |
| O18 | S17 | N20 | C32 | 167.4° | 23.5° |
| O18 | S17 | C12 | C10 | 42.0° | 23.8° |
| O18 | S17 | C12 | C13 | 144.7° | 156.5° |
| N44 | O43 | C42 | C45 | 177.0° | 179.7° |
| N44 | O43 | C42 | C40 | 0.1° | 0.3° |
| O43 | N44 | C39 | C40 | 0.5° | 0.5° |
| O43 | N44 | C39 | C37 | 178.4° | 179.8° |
| C42 | O43 | N44 | C39 | 0.3° | 0.5° |
| O43 | C42 | C45 | C40 | 176.4° | 180.0° |
| O43 | C42 | C45 | C50 | 150.4° | 60.0° |
| O43 | C42 | C45 | C47 | 133.8° | 8.6° |
| O43 | C42 | C40 | C39 | 0.3° | 0.0° |
| O43 | C42 | C40 | H20 | 179.7° | 180.0° |
| O43 | C42 | C45 | H21 | 9.0° | 154.3° |
| C21 | C24 | C27 | H4 | 120.3° | 119.9° |
| C21 | C24 | C27 | H5 | 120.3° | 119.9° |
| C24 | C21 | N20 | H17 | 119.5° | 119.8° |
| C24 | C21 | N20 | H18 | 119.4° | 119.8° |
| C24 | C21 | N20 | S17 | 159.1° | 126.4° |
| C24 | C21 | N20 | C32 | 63.5° | 53.6° |
| C21 | C24 | C27 | N35 | 168.1° | 178.7° |
| C21 | C24 | C27 | C29 | 53.7° | 61.4° |
| C21 | C24 | C27 | H1 | 72.0° | 58.7° |
| C21 | C24 | H4 | H5 | 119.2° | 120.1° |
| C24 | C21 | H17 | H18 | 121.7° | 120.4° |
| C27 | C24 | C21 | N20 | 53.2° | 54.6° |
| C24 | C27 | N35 | C29 | 119.2° | 120.1° |
| C24 | C27 | N35 | H1 | 118.8° | 120.0° |
| C24 | C27 | N35 | C37 | 148.6° | 84.9° |
| C24 | C27 | C29 | H1 | 125.7° | 120.1° |
| C24 | C27 | C29 | C32 | 54.3° | 61.4° |
| C24 | C27 | C29 | H2 | 65.6° | 58.5° |
| C24 | C27 | C29 | H3 | 174.2° | 178.7° |
| C27 | C24 | H4 | H5 | 119.2° | 120.1° |
| C27 | C24 | C21 | H17 | 66.2° | 65.2° |
| C27 | C24 | C21 | H18 | 172.6° | 174.4° |
| C24 | C27 | N35 | H19 | 31.4° | 95.0° |
| N44 | C39 | C40 | C42 | 0.5° | 0.2° |
| N44 | C39 | C37 | N35 | 22.5° | 0.3° |
| N44 | C39 | C40 | C37 | 177.9° | 179.7° |
| N44 | C39 | C37 | O38 | 159.9° | 179.7° |
| N44 | C39 | C40 | H20 | 179.5° | 179.7° |
| C21 | N20 | S17 | C32 | 138.6° | 180.0° |
| C21 | N20 | S17 | O19 | 166.5° | 23.6° |
| C21 | N20 | S17 | C12 | 68.3° | 90.0° |
| C21 | N20 | C32 | C29 | 65.4° | 53.6° |
| N20 | C21 | C24 | H4 | 67.1° | 174.6° |
| N20 | C21 | C24 | H5 | 173.5° | 65.3° |
| C21 | N20 | C32 | H6 | 54.1° | 173.4° |
| C21 | N20 | C32 | H7 | 175.2° | 66.3° |
| N20 | C21 | H17 | H18 | 121.6° | 120.3° |
| C42 | C45 | C50 | C47 | 114.9° | 107.5° |
| C42 | C45 | C50 | H21 | 141.6° | 145.0° |
| C42 | C45 | C47 | H21 | 143.0° | 145.1° |
| C45 | C42 | C40 | C39 | 176.5° | 180.0° |
| C45 | C42 | C40 | H20 | 3.5° | 0.1° |
| C42 | C45 | C47 | H22 | 4.2° | 0.0° |
| C42 | C45 | C47 | H23 | 136.6° | 144.9° |
| C42 | C45 | C50 | H24 | 135.8° | 145.0° |
| C42 | C45 | C50 | H25 | 5.5° | 0.0° |
| C50 | C45 | C47 | H21 | 103.2° | 107.4° |
| C50 | C45 | C42 | C40 | 33.1° | 120.0° |
| C45 | C50 | C47 | H24 | 109.4° | 107.5° |
| C45 | C50 | C47 | H25 | 109.3° | 107.5° |
| C50 | C45 | C47 | H22 | 109.6° | 107.5° |
| C50 | C45 | C47 | H23 | 109.6° | 107.6° |
| C45 | C50 | H24 | H25 | 144.9° | 145.7° |
| C47 | C45 | C42 | C40 | 42.6° | 171.4° |
| C45 | C47 | H22 | H23 | 144.5° | 145.6° |
| N20 | S17 | O19 | C12 | 123.3° | 114.1° |
| N20 | S17 | C12 | C10 | 79.3° | 89.7° |
| N20 | S17 | C12 | C13 | 94.0° | 90.0° |
| S17 | N20 | C32 | C29 | 157.1° | 126.4° |
| S17 | N20 | C32 | H6 | 83.5° | 6.6° |
| S17 | N20 | C32 | H7 | 37.6° | 113.7° |
| S17 | N20 | C21 | H17 | 81.5° | 113.8° |
| S17 | N20 | C21 | H18 | 39.6° | 6.6° |
| O19 | S17 | N20 | C32 | 54.9° | 156.4° |
| O19 | S17 | C12 | C10 | 157.2° | 156.7° |
| O19 | S17 | C12 | C13 | 29.5° | 23.5° |
| C12 | S17 | N20 | C32 | 70.4° | 90.0° |
| S17 | C12 | C10 | C13 | 173.3° | 179.7° |
| S17 | C12 | C10 | C08 | 175.2° | 179.7° |
| S17 | C12 | C13 | C15 | 175.0° | 179.7° |
| S17 | C12 | C10 | H14 | 4.8° | 0.3° |
| S17 | C12 | C13 | H15 | 5.0° | 0.2° |
| C42 | C40 | C39 | H20 | 180.0° | 179.9° |
| C42 | C40 | C39 | C37 | 178.4° | 180.0° |
| C40 | C42 | C45 | H21 | 174.5° | 25.6° |
| N20 | C32 | C29 | C27 | 55.7° | 54.6° |
| N20 | C32 | C29 | H6 | 119.4° | 119.8° |
| N20 | C32 | C29 | H7 | 119.5° | 120.0° |
| N20 | C32 | C29 | H2 | 64.2° | 65.3° |
| N20 | C32 | C29 | H3 | 175.6° | 174.6° |
| N20 | C32 | H6 | H7 | 121.6° | 120.5° |
| C32 | N20 | C21 | H17 | 56.0° | 66.2° |
| C32 | N20 | C21 | H18 | 177.1° | 173.4° |
| C50 | C47 | H22 | H23 | 144.5° | 145.8° |
| C47 | C50 | H24 | H25 | 145.0° | 145.6° |
| C27 | N35 | C37 | H19 | 180.0° | 179.9° |
| C27 | N35 | C37 | C39 | 179.9° | 180.0° |
| N35 | C27 | C29 | H1 | 123.0° | 120.0° |
| C27 | N35 | C37 | O38 | 2.2° | 0.0° |
| N35 | C27 | C29 | C32 | 165.6° | 178.6° |
| N35 | C27 | C29 | H2 | 45.7° | 61.4° |
| N35 | C27 | C29 | H3 | 74.6° | 58.7° |
| N35 | C27 | C24 | H4 | 47.8° | 58.7° |
| N35 | C27 | C24 | H5 | 71.7° | 61.5° |
| N35 | C37 | C39 | C40 | 155.1° | 180.0° |
| N35 | C37 | C39 | O38 | 177.6° | 179.9° |
| C37 | N35 | C27 | C29 | 92.2° | 155.0° |
| C37 | N35 | C27 | H1 | 29.7° | 35.1° |
| C12 | C10 | C08 | H14 | 180.0° | 180.0° |
| C12 | C10 | C08 | C07 | 0.0° | 0.1° |
| C10 | C12 | C13 | C15 | 1.7° | 0.0° |
| C12 | C10 | C08 | H13 | 180.0° | 179.9° |
| C10 | C12 | C13 | H15 | 178.3° | 180.0° |
| C08 | C10 | C12 | C13 | 1.9° | 0.0° |
| C10 | C08 | C07 | H13 | 180.0° | 179.9° |
| C10 | C08 | C07 | C15 | 2.0° | 0.1° |
| C10 | C08 | C07 | C04 | 176.4° | 180.0° |
| C40 | C39 | C37 | O38 | 22.5° | 0.1° |
| C39 | C37 | N35 | H19 | 0.1° | 0.0° |
| C37 | C39 | C40 | H20 | 1.6° | 0.0° |
| C27 | C29 | C32 | H2 | 119.9° | 120.0° |
| C27 | C29 | C32 | H3 | 119.9° | 119.9° |
| C27 | C29 | H2 | H3 | 120.3° | 120.1° |
| C29 | C27 | C24 | H4 | 66.6° | 178.7° |
| C29 | C27 | C24 | H5 | 173.9° | 58.5° |
| C27 | C29 | C32 | H6 | 63.8° | 174.5° |
| C27 | C29 | C32 | H7 | 175.1° | 65.3° |
| C29 | C27 | N35 | H19 | 87.8° | 25.0° |
| C12 | C13 | C15 | H15 | 180.0° | 180.0° |
| C12 | C13 | C15 | C07 | 0.4° | 0.0° |
| C13 | C12 | C10 | H14 | 178.1° | 180.0° |
| C12 | C13 | C15 | H16 | 179.6° | 179.9° |
| C08 | C07 | C15 | C13 | 2.2° | 0.0° |
| C08 | C07 | C15 | C04 | 174.4° | 180.0° |
| C08 | C07 | C04 | N01 | 43.6° | 90.1° |
| C08 | C07 | C04 | H11 | 164.4° | 149.9° |
| C08 | C07 | C04 | H12 | 77.2° | 29.9° |
| C07 | C08 | C10 | H14 | 180.0° | 179.9° |
| C08 | C07 | C15 | H16 | 177.8° | 180.0° |
| O38 | C37 | N35 | H19 | 177.8° | 179.9° |
| C32 | C29 | C27 | H1 | 71.5° | 58.7° |
| C32 | C29 | H2 | H3 | 120.3° | 120.1° |
| C29 | C32 | H6 | H7 | 121.6° | 120.2° |
| C13 | C15 | C07 | H16 | 180.0° | 180.0° |
| C13 | C15 | C07 | C04 | 176.7° | 180.0° |
| C15 | C07 | C04 | N01 | 142.1° | 90.0° |
| C15 | C07 | C04 | H11 | 21.3° | 30.1° |
| C15 | C07 | C04 | H12 | 97.1° | 150.0° |
| C15 | C07 | C08 | H13 | 177.9° | 179.9° |
| C07 | C15 | C13 | H15 | 179.6° | 180.0° |
| C07 | C04 | N01 | H11 | 120.8° | 120.0° |
| C07 | C04 | N01 | H12 | 120.8° | 120.0° |
| C07 | C04 | N01 | H8 | 180.0° | 180.0° |
| C07 | C04 | N01 | H9 | 60.0° | 56.1° |
| C07 | C04 | H11 | H12 | 117.5° | 120.0° |
| C04 | C07 | C08 | H13 | 3.6° | 0.1° |
| C04 | C07 | C15 | H16 | 3.4° | 0.1° |
| C04 | N01 | H8 | H9 | 120.0° | 124.0° |
| N01 | C04 | H11 | H12 | 117.5° | 120.0° |
| H1 | C27 | C29 | H2 | 168.7° | 178.6° |
| H1 | C27 | C29 | H3 | 48.4° | 61.3° |
| H1 | C27 | C24 | H4 | 167.7° | 61.3° |
| H1 | C27 | C24 | H5 | 48.3° | 178.5° |
| H1 | C27 | N35 | H19 | 150.3° | 145.0° |
| H2 | C29 | C32 | H6 | 176.3° | 54.5° |
| H2 | C29 | C32 | H7 | 55.2° | 174.7° |
| H3 | C29 | C32 | H6 | 56.1° | 65.6° |
| H3 | C29 | C32 | H7 | 65.0° | 54.6° |
| H4 | C24 | C21 | H17 | 173.5° | 54.8° |
| H4 | C24 | C21 | H18 | 52.4° | 65.6° |
| H5 | C24 | C21 | H17 | 54.1° | 174.9° |
| H5 | C24 | C21 | H18 | 67.1° | 54.6° |
| H8 | N01 | C04 | H11 | 59.2° | 60.0° |
| H8 | N01 | C04 | H12 | 59.2° | 60.0° |
| H9 | N01 | C04 | H11 | 179.2° | 63.9° |
| H9 | N01 | C04 | H12 | 60.8° | 176.1° |
| H13 | C08 | C10 | H14 | 0.0° | 0.1° |
| H15 | C13 | C15 | H16 | 0.3° | 0.1° |
| H21 | C45 | C47 | H22 | 147.2° | 145.1° |
| H21 | C45 | C47 | H23 | 6.4° | 0.1° |
| H21 | C45 | C50 | H24 | 5.8° | 0.1° |
| H21 | C45 | C50 | H25 | 147.1° | 145.0° |
| H22 | C47 | C50 | H24 | 141.0° | 145.0° |
| H22 | C47 | C50 | H25 | 0.3° | 0.0° |
| H23 | C47 | C50 | H24 | 0.2° | 0.1° |
| H23 | C47 | C50 | H25 | 141.1° | 145.0° |
