663
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | N33 | sing | 1.44Å | 1.49Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| N33 | C32 | sing | 1.37Å | 1.33Å | |
| N33 | C29 | sing | 1.35Å | 1.35Å | |
| C32 | C31 | doub | 1.38Å | 1.51Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C31 | N30 | sing | 1.37Å | 1.46Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N30 | C29 | doub | 1.29Å | 1.34Å | |
| C29 | C28 | sing | 1.52Å | 1.53Å | |
| C28 | C25 | sing | 1.48Å | 1.54Å | |
| C28 | H281 | sing | 1.11Å | 1.10Å | |
| C28 | H282 | sing | 1.11Å | 1.10Å | |
| C25 | C24 | doub | 1.38Å | 1.36Å | |
| C25 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | CL3 | sing | 1.71Å | 1.74Å | |
| C26 | C22 | doub | 1.35Å | 1.40Å | |
| C24 | S23 | sing | 1.71Å | 1.68Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| S23 | C22 | sing | 1.69Å | 1.65Å | |
| C22 | C20 | sing | 1.47Å | 1.54Å | |
| C20 | N19 | sing | 1.41Å | 1.35Å | |
| C20 | O21 | doub | 1.23Å | 1.23Å | |
| N19 | C12 | sing | 1.40Å | 1.36Å | |
| N19 | HN19 | sing | 1.02Å | 1.00Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | O17 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | CL2 | sing | 1.72Å | 1.73Å | |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C11 | C9 | sing | 1.46Å | 1.54Å | |
| C9 | O10 | doub | 1.24Å | 1.23Å | |
| C9 | N7 | sing | 1.40Å | 1.35Å | |
| N7 | C1 | sing | 1.42Å | 1.34Å | |
| N7 | HN7 | sing | 1.02Å | 1.00Å | |
| C1 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | CL1 | sing | 1.72Å | 1.73Å | |
| C3 | N2 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C34 | H341 | 109.5° | 108.0° |
| N33 | C34 | H342 | 109.5° | 109.4° |
| N33 | C34 | H343 | 109.4° | 109.3° |
| C34 | N33 | C32 | 123.3° | 125.6° |
| C34 | N33 | C29 | 124.1° | 128.4° |
| H341 | C34 | H342 | 109.5° | 110.5° |
| H341 | C34 | H343 | 109.5° | 110.5° |
| H342 | C34 | H343 | 109.5° | 109.1° |
| C32 | N33 | C29 | 112.6° | 106.0° |
| N33 | C32 | C31 | 106.4° | 104.8° |
| N33 | C32 | H32 | 126.8° | 122.6° |
| N33 | C29 | N30 | 109.8° | 114.8° |
| N33 | C29 | C28 | 125.3° | 120.6° |
| C31 | C32 | H32 | 126.8° | 132.6° |
| C32 | C31 | N30 | 102.1° | 111.2° |
| C32 | C31 | H31 | 129.0° | 127.5° |
| N30 | C31 | H31 | 129.0° | 121.3° |
| C31 | N30 | C29 | 108.8° | 103.3° |
| N30 | C29 | C28 | 124.8° | 124.6° |
| C29 | C28 | C25 | 111.0° | 114.2° |
| C29 | C28 | H281 | 109.0° | 108.5° |
| C29 | C28 | H282 | 108.6° | 108.6° |
| C25 | C28 | H281 | 109.0° | 110.8° |
| C25 | C28 | H282 | 108.7° | 110.8° |
| C28 | C25 | C24 | 124.1° | 123.0° |
| C28 | C25 | C26 | 123.4° | 124.9° |
| H281 | C28 | H282 | 110.7° | 103.4° |
| C24 | C25 | C26 | 112.5° | 112.1° |
| C25 | C24 | S23 | 108.5° | 112.0° |
| C25 | C24 | H24 | 125.8° | 127.9° |
| C25 | C26 | CL3 | 122.0° | 123.1° |
| C25 | C26 | C22 | 113.5° | 110.6° |
| CL3 | C26 | C22 | 124.5° | 126.3° |
| C26 | C22 | S23 | 107.1° | 114.8° |
| C26 | C22 | C20 | 129.0° | 128.1° |
| S23 | C24 | H24 | 125.8° | 120.1° |
| C24 | S23 | C22 | 98.5° | 90.5° |
| S23 | C22 | C20 | 123.8° | 117.1° |
| C22 | C20 | N19 | 116.8° | 115.0° |
| C22 | C20 | O21 | 119.3° | 121.0° |
| N19 | C20 | O21 | 123.9° | 124.0° |
| C20 | N19 | C12 | 121.7° | 128.3° |
| C20 | N19 | HN19 | 119.1° | 115.9° |
| C12 | N19 | HN19 | 119.1° | 115.8° |
| N19 | C12 | C13 | 120.8° | 119.7° |
| N19 | C12 | C11 | 120.3° | 120.3° |
| C13 | C12 | C11 | 118.9° | 120.0° |
| C12 | C13 | O17 | 120.1° | 121.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C11 | C16 | 119.8° | 120.0° |
| C12 | C11 | C9 | 122.8° | 121.4° |
| O17 | C13 | C14 | 120.1° | 119.1° |
| C13 | O17 | C18 | 112.0° | 117.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H14 | 119.8° | 119.6° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.5° | 108.9° |
| H181 | C18 | H182 | 109.5° | 110.1° |
| H181 | C18 | H183 | 109.4° | 109.3° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| C15 | C14 | H14 | 119.8° | 120.4° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | CL2 | 120.6° | 120.0° |
| C16 | C15 | CL2 | 119.5° | 120.0° |
| C15 | C16 | C11 | 121.2° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.1° |
| C11 | C16 | H16 | 119.4° | 119.9° |
| C16 | C11 | C9 | 117.1° | 118.6° |
| C11 | C9 | O10 | 121.0° | 121.5° |
| C11 | C9 | N7 | 113.9° | 115.0° |
| O10 | C9 | N7 | 125.0° | 123.5° |
| C9 | N7 | C1 | 124.4° | 128.3° |
| C9 | N7 | HN7 | 117.8° | 115.8° |
| C1 | N7 | HN7 | 117.8° | 115.9° |
| N7 | C1 | N2 | 121.2° | 117.8° |
| N7 | C1 | C6 | 118.9° | 116.8° |
| N2 | C1 | C6 | 119.8° | 125.4° |
| C1 | N2 | C3 | 121.9° | 115.7° |
| C1 | C6 | C5 | 119.3° | 117.2° |
| C1 | C6 | H6 | 120.3° | 122.5° |
| C5 | C6 | H6 | 120.4° | 120.3° |
| C6 | C5 | C4 | 119.2° | 119.8° |
| C6 | C5 | H5 | 120.4° | 119.3° |
| C4 | C5 | H5 | 120.4° | 120.9° |
| C5 | C4 | C3 | 119.3° | 117.9° |
| C5 | C4 | CL1 | 120.6° | 121.1° |
| C3 | C4 | CL1 | 120.1° | 121.0° |
| C4 | C3 | N2 | 120.5° | 124.0° |
| C4 | C3 | H3 | 119.7° | 121.4° |
| N2 | C3 | H3 | 119.7° | 114.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C34 | H341 | H342 | 120.0° | 119.7° |
| N33 | C34 | H341 | H343 | 120.0° | 119.5° |
| N33 | C34 | H342 | H343 | 120.0° | 119.5° |
| C34 | N33 | C32 | C29 | 177.7° | 180.0° |
| C34 | N33 | C32 | C31 | 177.9° | 180.0° |
| C34 | N33 | C32 | H32 | 2.1° | 0.1° |
| C34 | N33 | C29 | N30 | 179.3° | 180.0° |
| C34 | N33 | C29 | C28 | 0.5° | 0.0° |
| H341 | C34 | H342 | H343 | 120.0° | 121.6° |
| H341 | C34 | N33 | C32 | 57.1° | 88.2° |
| H341 | C34 | N33 | C29 | 120.4° | 91.8° |
| H342 | C34 | N33 | C32 | 177.1° | 32.2° |
| H342 | C34 | N33 | C29 | 0.4° | 147.9° |
| H343 | C34 | N33 | C32 | 62.9° | 151.6° |
| H343 | C34 | N33 | C29 | 119.7° | 28.5° |
| N33 | C32 | C31 | H32 | 180.0° | 179.9° |
| N33 | C32 | C31 | N30 | 5.2° | 0.0° |
| N33 | C32 | C31 | H31 | 174.8° | 179.9° |
| C32 | N33 | C29 | N30 | 1.7° | 0.0° |
| C32 | N33 | C29 | C28 | 177.1° | 180.0° |
| C29 | N33 | C32 | C31 | 4.4° | 0.0° |
| C29 | N33 | C32 | H32 | 175.6° | 180.0° |
| N33 | C29 | N30 | C31 | 2.0° | 0.0° |
| N33 | C29 | N30 | C28 | 178.8° | 180.0° |
| N33 | C29 | C28 | C25 | 101.7° | 179.9° |
| N33 | C29 | C28 | H281 | 18.3° | 55.8° |
| N33 | C29 | C28 | H282 | 139.0° | 55.9° |
| C32 | C31 | N30 | H31 | 180.0° | 180.0° |
| C32 | C31 | N30 | C29 | 4.3° | 0.0° |
| H32 | C32 | C31 | N30 | 174.9° | 179.9° |
| H32 | C32 | C31 | H31 | 5.2° | 0.0° |
| C31 | N30 | C29 | C28 | 179.2° | 180.0° |
| H31 | C31 | N30 | C29 | 175.7° | 179.9° |
| N30 | C29 | C28 | C25 | 79.7° | 0.0° |
| N30 | C29 | C28 | H281 | 160.3° | 124.2° |
| N30 | C29 | C28 | H282 | 39.7° | 124.1° |
| C29 | C28 | C25 | H281 | 120.0° | 122.9° |
| C29 | C28 | C25 | H282 | 119.4° | 123.0° |
| C29 | C28 | H281 | H282 | 119.4° | 115.1° |
| C29 | C28 | C25 | C24 | 37.5° | 90.0° |
| C29 | C28 | C25 | C26 | 143.9° | 90.0° |
| C25 | C28 | H281 | H282 | 119.4° | 118.8° |
| C28 | C25 | C24 | C26 | 178.8° | 180.0° |
| C28 | C25 | C26 | CL3 | 1.9° | 0.0° |
| C28 | C25 | C26 | C22 | 178.5° | 180.0° |
| C28 | C25 | C24 | S23 | 178.7° | 180.0° |
| C28 | C25 | C24 | H24 | 1.3° | 0.0° |
| H281 | C28 | C25 | C24 | 82.5° | 32.9° |
| H281 | C28 | C25 | C26 | 96.1° | 147.1° |
| H282 | C28 | C25 | C24 | 156.8° | 147.1° |
| H282 | C28 | C25 | C26 | 24.5° | 33.0° |
| C24 | C25 | C26 | CL3 | 179.3° | 180.0° |
| C24 | C25 | C26 | C22 | 0.2° | 0.0° |
| C25 | C24 | S23 | H24 | 180.0° | 180.0° |
| C25 | C24 | S23 | C22 | 0.1° | 0.0° |
| C25 | C26 | CL3 | C22 | 179.5° | 180.0° |
| C26 | C25 | C24 | S23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H24 | 179.9° | 180.0° |
| C25 | C26 | C22 | S23 | 0.3° | 0.0° |
| C25 | C26 | C22 | C20 | 176.3° | 180.0° |
| CL3 | C26 | C22 | S23 | 179.3° | 180.0° |
| CL3 | C26 | C22 | C20 | 4.1° | 0.0° |
| C26 | C22 | S23 | C24 | 0.2° | 0.0° |
| C26 | C22 | S23 | C20 | 176.8° | 180.0° |
| C26 | C22 | C20 | N19 | 8.1° | 61.8° |
| C26 | C22 | C20 | O21 | 174.0° | 120.0° |
| C24 | S23 | C22 | C20 | 176.6° | 180.0° |
| H24 | C24 | S23 | C22 | 179.9° | 180.0° |
| S23 | C22 | C20 | N19 | 167.9° | 118.2° |
| S23 | C22 | C20 | O21 | 10.0° | 60.0° |
| C22 | C20 | N19 | O21 | 177.8° | 178.2° |
| C22 | C20 | N19 | C12 | 179.8° | 178.2° |
| C22 | C20 | N19 | HN19 | 0.2° | 1.8° |
| C20 | N19 | C12 | HN19 | 180.0° | 180.0° |
| C20 | N19 | C12 | C13 | 60.6° | 29.9° |
| C20 | N19 | C12 | C11 | 118.8° | 150.0° |
| O21 | C20 | N19 | C12 | 2.4° | 0.0° |
| O21 | C20 | N19 | HN19 | 177.6° | 180.0° |
| N19 | C12 | C13 | C11 | 179.5° | 179.9° |
| N19 | C12 | C13 | O17 | 4.0° | 0.1° |
| N19 | C12 | C13 | C14 | 178.6° | 179.9° |
| N19 | C12 | C11 | C16 | 178.3° | 179.9° |
| N19 | C12 | C11 | C9 | 8.5° | 0.0° |
| HN19 | N19 | C12 | C13 | 119.4° | 150.1° |
| HN19 | N19 | C12 | C11 | 61.2° | 30.0° |
| C12 | C13 | O17 | C14 | 177.4° | 180.0° |
| C12 | C13 | O17 | C18 | 128.0° | 90.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C11 | C16 | 1.2° | 0.0° |
| C13 | C12 | C11 | C9 | 172.0° | 179.9° |
| C11 | C12 | C13 | O17 | 176.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C12 | C11 | C16 | C9 | 173.6° | 179.9° |
| C12 | C11 | C16 | H16 | 179.2° | 180.0° |
| C12 | C11 | C9 | O10 | 37.3° | 88.2° |
| C12 | C11 | C9 | N7 | 139.3° | 89.9° |
| C13 | O17 | C18 | H181 | 18.6° | 132.7° |
| C13 | O17 | C18 | H182 | 101.4° | 106.5° |
| C13 | O17 | C18 | H183 | 138.6° | 13.2° |
| O17 | C13 | C14 | C15 | 177.2° | 180.0° |
| O17 | C13 | C14 | H14 | 2.8° | 0.0° |
| C14 | C13 | O17 | C18 | 54.6° | 90.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | CL2 | 180.0° | 180.0° |
| O17 | C18 | H181 | H182 | 120.0° | 120.5° |
| O17 | C18 | H181 | H183 | 120.0° | 119.3° |
| O17 | C18 | H182 | H183 | 120.0° | 119.4° |
| H181 | C18 | H182 | H183 | 120.0° | 120.2° |
| C14 | C15 | C16 | CL2 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 179.9° |
| H14 | C14 | C15 | CL2 | 0.0° | 0.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C9 | 172.8° | 179.9° |
| CL2 | C15 | C16 | C11 | 179.7° | 180.0° |
| CL2 | C15 | C16 | H16 | 0.3° | 0.0° |
| C16 | C11 | C9 | O10 | 136.1° | 91.9° |
| C16 | C11 | C9 | N7 | 47.2° | 90.0° |
| H16 | C16 | C11 | C9 | 7.2° | 0.1° |
| C11 | C9 | O10 | N7 | 176.3° | 178.0° |
| C11 | C9 | N7 | C1 | 176.6° | 178.1° |
| C11 | C9 | N7 | HN7 | 3.4° | 1.9° |
| O10 | C9 | N7 | C1 | 6.9° | 0.0° |
| O10 | C9 | N7 | HN7 | 173.1° | 180.0° |
| C9 | N7 | C1 | HN7 | 180.0° | 180.0° |
| C9 | N7 | C1 | N2 | 2.8° | 180.0° |
| C9 | N7 | C1 | C6 | 173.4° | 0.1° |
| N7 | C1 | N2 | C6 | 176.2° | 179.9° |
| N7 | C1 | C6 | C5 | 176.0° | 179.9° |
| N7 | C1 | C6 | H6 | 4.0° | 0.1° |
| N7 | C1 | N2 | C3 | 176.5° | 179.9° |
| HN7 | N7 | C1 | N2 | 177.2° | 0.0° |
| HN7 | N7 | C1 | C6 | 6.6° | 179.9° |
| N2 | C1 | C6 | C5 | 0.3° | 0.0° |
| N2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | N2 | C3 | C4 | 0.8° | 0.1° |
| C1 | N2 | C3 | H3 | 179.2° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | N2 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C6 | C5 | C4 | CL1 | 176.9° | 179.9° |
| H6 | C6 | C5 | C4 | 179.7° | 179.9° |
| H6 | C6 | C5 | H5 | 0.3° | 0.0° |
| C5 | C4 | C3 | CL1 | 177.1° | 180.0° |
| C5 | C4 | C3 | N2 | 0.8° | 0.1° |
| C5 | C4 | C3 | H3 | 179.2° | 179.9° |
| H5 | C5 | C4 | C3 | 179.7° | 180.0° |
| H5 | C5 | C4 | CL1 | 3.2° | 0.0° |
| C4 | C3 | N2 | H3 | 180.0° | 179.8° |
| CL1 | C4 | C3 | N2 | 176.3° | 179.9° |
| CL1 | C4 | C3 | H3 | 3.7° | 0.1° |
