993
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | N34 | sing | 1.46Å | 1.47Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| N34 | C33 | sing | 1.35Å | 1.33Å | |
| N34 | HN34 | sing | 1.03Å | 1.00Å | |
| C33 | N32 | doub | 1.31Å | 1.33Å | |
| C33 | N29 | sing | 1.35Å | 1.32Å | |
| N32 | C31 | sing | 1.37Å | 1.34Å | |
| C31 | C30 | doub | 1.38Å | 1.34Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C30 | N29 | sing | 1.35Å | 1.33Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N29 | C28 | sing | 1.47Å | 1.48Å | |
| C28 | C25 | sing | 1.48Å | 1.55Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C25 | C24 | doub | 1.38Å | 1.37Å | |
| C25 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | CL3 | sing | 1.71Å | 1.74Å | |
| C26 | C22 | doub | 1.35Å | 1.41Å | |
| 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 | 1.36Å | |
| C20 | O21 | doub | 1.23Å | 1.24Å | |
| N19 | C12 | sing | 1.40Å | 1.36Å | |
| N19 | HN19 | sing | 1.02Å | 1.00Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | 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 | 1.40Å | Aromatic |
| C15 | CL2 | sing | 1.72Å | 1.74Å | |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C11 | C9 | sing | 1.46Å | 1.55Å | |
| C9 | O10 | doub | 1.24Å | 1.23Å | |
| C9 | N7 | sing | 1.40Å | 1.35Å | |
| N7 | C1 | sing | 1.42Å | 1.35Å | |
| 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 | 1.74Å | |
| 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) |
| N34 | C35 | H351 | 109.5° | 110.1° |
| N34 | C35 | H352 | 109.5° | 110.2° |
| N34 | C35 | H353 | 109.4° | 110.2° |
| C35 | N34 | C33 | 120.7° | 124.7° |
| C35 | N34 | HN34 | 119.6° | 115.5° |
| H351 | C35 | H352 | 109.5° | 108.8° |
| H351 | C35 | H353 | 109.5° | 108.8° |
| H352 | C35 | H353 | 109.5° | 108.7° |
| C33 | N34 | HN34 | 119.6° | 119.8° |
| N34 | C33 | N32 | 125.8° | 128.7° |
| N34 | C33 | N29 | 125.3° | 120.3° |
| N32 | C33 | N29 | 108.9° | 111.0° |
| C33 | N32 | C31 | 106.9° | 104.8° |
| C33 | N29 | C30 | 108.9° | 109.1° |
| C33 | N29 | C28 | 125.5° | 126.6° |
| N32 | C31 | C30 | 108.5° | 111.1° |
| N32 | C31 | H31 | 125.8° | 121.3° |
| C30 | C31 | H31 | 125.7° | 127.5° |
| C31 | C30 | N29 | 106.8° | 104.0° |
| C31 | C30 | H30 | 126.6° | 132.5° |
| N29 | C30 | H30 | 126.6° | 123.5° |
| C30 | N29 | C28 | 125.4° | 124.3° |
| N29 | C28 | C25 | 112.2° | 112.2° |
| N29 | C28 | H281 | 108.6° | 107.3° |
| N29 | C28 | H282 | 108.0° | 107.3° |
| C25 | C28 | H281 | 108.6° | 112.1° |
| C25 | C28 | H282 | 107.9° | 112.2° |
| C28 | C25 | C24 | 124.4° | 123.0° |
| C28 | C25 | C26 | 123.3° | 124.9° |
| H281 | C28 | H282 | 111.6° | 105.4° |
| C24 | C25 | C26 | 112.3° | 112.1° |
| C25 | C24 | S23 | 108.7° | 112.0° |
| C25 | C24 | H24 | 125.6° | 127.9° |
| C25 | C26 | CL3 | 122.1° | 123.1° |
| C25 | C26 | C22 | 113.4° | 110.6° |
| CL3 | C26 | C22 | 124.4° | 126.3° |
| C26 | C22 | S23 | 107.3° | 114.8° |
| C26 | C22 | C20 | 129.0° | 128.1° |
| S23 | C24 | H24 | 125.6° | 120.1° |
| C24 | S23 | C22 | 98.2° | 90.5° |
| S23 | C22 | C20 | 123.7° | 117.1° |
| C22 | C20 | N19 | 116.6° | 115.0° |
| C22 | C20 | O21 | 119.2° | 121.0° |
| N19 | C20 | O21 | 124.1° | 124.0° |
| C20 | N19 | C12 | 121.8° | 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 | 120.5° | 121.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C11 | C16 | 119.9° | 120.0° |
| C12 | C11 | C9 | 121.6° | 121.4° |
| O17 | C13 | C14 | 119.4° | 119.1° |
| C13 | O17 | C18 | 110.8° | 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 | 109.4° | 108.9° |
| H181 | C18 | H182 | 109.4° | 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 | 120.1° | 120.0° |
| C16 | C15 | CL2 | 120.1° | 120.0° |
| C15 | C16 | C11 | 120.9° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.1° |
| C11 | C16 | H16 | 119.6° | 119.9° |
| C16 | C11 | C9 | 118.5° | 118.6° |
| C11 | C9 | O10 | 121.0° | 121.5° |
| C11 | C9 | N7 | 114.4° | 115.0° |
| O10 | C9 | N7 | 124.5° | 123.5° |
| C9 | N7 | C1 | 123.3° | 128.3° |
| C9 | N7 | HN7 | 118.4° | 115.8° |
| C1 | N7 | HN7 | 118.4° | 115.9° |
| N7 | C1 | N2 | 120.7° | 117.8° |
| N7 | C1 | C6 | 119.4° | 116.8° |
| N2 | C1 | C6 | 119.9° | 125.4° |
| C1 | N2 | C3 | 122.0° | 115.7° |
| C1 | C6 | C5 | 119.2° | 117.2° |
| C1 | C6 | H6 | 120.4° | 122.5° |
| C5 | C6 | H6 | 120.4° | 120.3° |
| C6 | C5 | C4 | 119.5° | 119.8° |
| C6 | C5 | H5 | 120.3° | 119.3° |
| C4 | C5 | H5 | 120.3° | 120.9° |
| C5 | C4 | C3 | 119.2° | 117.9° |
| C5 | C4 | CL1 | 120.1° | 121.1° |
| C3 | C4 | CL1 | 120.6° | 121.0° |
| C4 | C3 | N2 | 120.3° | 124.0° |
| C4 | C3 | H3 | 119.9° | 121.4° |
| N2 | C3 | H3 | 119.9° | 114.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N34 | C35 | H351 | H352 | 120.0° | 120.8° |
| N34 | C35 | H351 | H353 | 119.9° | 120.9° |
| N34 | C35 | H352 | H353 | 120.0° | 120.9° |
| C35 | N34 | C33 | HN34 | 180.0° | 179.9° |
| C35 | N34 | C33 | N32 | 3.3° | 0.1° |
| C35 | N34 | C33 | N29 | 176.6° | 179.9° |
| H351 | C35 | H352 | H353 | 120.0° | 118.4° |
| H351 | C35 | N34 | C33 | 124.4° | 45.9° |
| H351 | C35 | N34 | HN34 | 55.6° | 134.0° |
| H352 | C35 | N34 | C33 | 4.4° | 165.8° |
| H352 | C35 | N34 | HN34 | 175.6° | 14.0° |
| H353 | C35 | N34 | C33 | 115.6° | 74.2° |
| H353 | C35 | N34 | HN34 | 64.3° | 106.0° |
| N34 | C33 | N32 | N29 | 179.9° | 180.0° |
| N34 | C33 | N32 | C31 | 179.9° | 180.0° |
| N34 | C33 | N29 | C30 | 179.8° | 180.0° |
| N34 | C33 | N29 | C28 | 3.8° | 0.0° |
| HN34 | N34 | C33 | N32 | 176.7° | 180.0° |
| HN34 | N34 | C33 | N29 | 3.5° | 0.0° |
| C33 | N32 | C31 | C30 | 0.0° | 0.0° |
| C33 | N32 | C31 | H31 | 179.9° | 180.0° |
| N32 | C33 | N29 | C30 | 0.0° | 0.1° |
| N32 | C33 | N29 | C28 | 176.1° | 180.0° |
| N29 | C33 | N32 | C31 | 0.0° | 0.1° |
| C33 | N29 | C30 | C31 | 0.1° | 0.0° |
| C33 | N29 | C30 | C28 | 176.1° | 180.0° |
| C33 | N29 | C30 | H30 | 179.9° | 179.9° |
| C33 | N29 | C28 | C25 | 90.0° | 89.9° |
| C33 | N29 | C28 | H281 | 150.0° | 33.6° |
| C33 | N29 | C28 | H282 | 28.8° | 146.5° |
| N32 | C31 | C30 | H31 | 180.0° | 180.0° |
| N32 | C31 | C30 | N29 | 0.1° | 0.0° |
| N32 | C31 | C30 | H30 | 179.9° | 180.0° |
| C31 | C30 | N29 | H30 | 180.0° | 180.0° |
| C31 | C30 | N29 | C28 | 176.1° | 180.0° |
| H31 | C31 | C30 | N29 | 179.9° | 180.0° |
| H31 | C31 | C30 | H30 | 0.1° | 0.1° |
| C30 | N29 | C28 | C25 | 94.5° | 90.0° |
| C30 | N29 | C28 | H281 | 25.5° | 146.4° |
| C30 | N29 | C28 | H282 | 146.6° | 33.6° |
| H30 | C30 | N29 | C28 | 3.9° | 0.0° |
| N29 | C28 | C25 | H281 | 120.0° | 120.8° |
| N29 | C28 | C25 | H282 | 118.8° | 120.8° |
| N29 | C28 | H281 | H282 | 118.9° | 114.1° |
| N29 | C28 | C25 | C24 | 3.0° | 90.0° |
| N29 | C28 | C25 | C26 | 177.7° | 90.0° |
| C25 | C28 | H281 | H282 | 118.8° | 122.3° |
| C28 | C25 | C24 | C26 | 179.3° | 180.0° |
| C28 | C25 | C26 | CL3 | 1.0° | 0.0° |
| C28 | C25 | C26 | C22 | 179.5° | 180.0° |
| C28 | C25 | C24 | S23 | 179.4° | 180.0° |
| C28 | C25 | C24 | H24 | 0.6° | 0.0° |
| H281 | C28 | C25 | C24 | 117.0° | 30.8° |
| H281 | C28 | C25 | C26 | 62.3° | 149.2° |
| H282 | C28 | C25 | C24 | 121.9° | 149.2° |
| H282 | C28 | C25 | C26 | 58.8° | 30.8° |
| C24 | C25 | C26 | CL3 | 178.4° | 180.0° |
| C24 | C25 | C26 | C22 | 0.2° | 0.0° |
| C25 | C24 | S23 | H24 | 180.0° | 180.0° |
| C25 | C24 | S23 | C22 | 0.0° | 0.0° |
| C25 | C26 | CL3 | C22 | 178.3° | 180.0° |
| C26 | C25 | C24 | S23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H24 | 179.9° | 180.0° |
| C25 | C26 | C22 | S23 | 0.2° | 0.0° |
| C25 | C26 | C22 | C20 | 178.7° | 180.0° |
| CL3 | C26 | C22 | S23 | 178.3° | 180.0° |
| CL3 | C26 | C22 | C20 | 0.2° | 0.0° |
| C26 | C22 | S23 | C24 | 0.1° | 0.0° |
| C26 | C22 | S23 | C20 | 178.6° | 180.0° |
| C26 | C22 | C20 | N19 | 10.3° | 61.8° |
| C26 | C22 | C20 | O21 | 170.3° | 120.0° |
| C24 | S23 | C22 | C20 | 178.7° | 180.0° |
| H24 | C24 | S23 | C22 | 180.0° | 180.0° |
| S23 | C22 | C20 | N19 | 168.0° | 118.2° |
| S23 | C22 | C20 | O21 | 11.4° | 60.0° |
| C22 | C20 | N19 | O21 | 179.4° | 178.2° |
| C22 | C20 | N19 | C12 | 179.4° | 178.2° |
| C22 | C20 | N19 | HN19 | 0.6° | 1.8° |
| C20 | N19 | C12 | HN19 | 180.0° | 180.0° |
| C20 | N19 | C12 | C13 | 61.1° | 29.9° |
| C20 | N19 | C12 | C11 | 116.4° | 150.0° |
| O21 | C20 | N19 | C12 | 0.0° | 0.0° |
| O21 | C20 | N19 | HN19 | 180.0° | 180.0° |
| N19 | C12 | C13 | C11 | 177.6° | 179.9° |
| N19 | C12 | C13 | O17 | 2.9° | 0.1° |
| N19 | C12 | C13 | C14 | 176.9° | 179.9° |
| N19 | C12 | C11 | C16 | 176.9° | 179.9° |
| N19 | C12 | C11 | C9 | 4.3° | 0.0° |
| HN19 | N19 | C12 | C13 | 118.9° | 150.1° |
| HN19 | N19 | C12 | C11 | 63.5° | 30.0° |
| C12 | C13 | O17 | C14 | 179.8° | 180.0° |
| C12 | C13 | O17 | C18 | 90.8° | 90.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C13 | C12 | C11 | C9 | 178.1° | 179.9° |
| C11 | C12 | C13 | O17 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | C9 | 178.8° | 179.9° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C12 | C11 | C9 | O10 | 33.2° | 88.2° |
| C12 | C11 | C9 | N7 | 147.8° | 89.9° |
| C13 | O17 | C18 | H181 | 34.7° | 132.7° |
| C13 | O17 | C18 | H182 | 85.3° | 106.5° |
| C13 | O17 | C18 | H183 | 154.6° | 13.2° |
| O17 | C13 | C14 | C15 | 179.9° | 180.0° |
| O17 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C13 | O17 | C18 | 89.4° | 90.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | CL2 | 178.4° | 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 | 178.8° | 180.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.0° |
| C14 | C15 | C16 | H16 | 179.5° | 180.0° |
| H14 | C14 | C15 | C16 | 179.5° | 179.9° |
| H14 | C14 | C15 | CL2 | 1.6° | 0.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C9 | 178.7° | 179.9° |
| CL2 | C15 | C16 | C11 | 178.4° | 180.0° |
| CL2 | C15 | C16 | H16 | 1.6° | 0.0° |
| C16 | C11 | C9 | O10 | 145.6° | 91.9° |
| C16 | C11 | C9 | N7 | 33.3° | 90.0° |
| H16 | C16 | C11 | C9 | 1.3° | 0.1° |
| C11 | C9 | O10 | N7 | 178.9° | 178.0° |
| C11 | C9 | N7 | C1 | 179.7° | 178.1° |
| C11 | C9 | N7 | HN7 | 0.4° | 1.9° |
| O10 | C9 | N7 | C1 | 0.7° | 0.0° |
| O10 | C9 | N7 | HN7 | 179.3° | 180.0° |
| C9 | N7 | C1 | HN7 | 180.0° | 180.0° |
| C9 | N7 | C1 | N2 | 38.7° | 180.0° |
| C9 | N7 | C1 | C6 | 142.4° | 0.1° |
| N7 | C1 | N2 | C6 | 178.9° | 179.9° |
| N7 | C1 | C6 | C5 | 179.1° | 179.9° |
| N7 | C1 | C6 | H6 | 0.9° | 0.1° |
| N7 | C1 | N2 | C3 | 179.0° | 179.9° |
| HN7 | N7 | C1 | N2 | 141.4° | 0.0° |
| HN7 | N7 | C1 | C6 | 37.6° | 179.9° |
| N2 | C1 | C6 | C5 | 0.2° | 0.0° |
| N2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | N2 | C3 | C4 | 0.2° | 0.1° |
| C1 | N2 | C3 | H3 | 179.8° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | N2 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | CL1 | 177.4° | 179.9° |
| H6 | C6 | C5 | C4 | 179.9° | 179.9° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| C5 | C4 | C3 | CL1 | 177.7° | 180.0° |
| C5 | C4 | C3 | N2 | 0.4° | 0.1° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| H5 | C5 | C4 | C3 | 179.7° | 180.0° |
| H5 | C5 | C4 | CL1 | 2.6° | 0.0° |
| C4 | C3 | N2 | H3 | 180.0° | 179.8° |
| CL1 | C4 | C3 | N2 | 177.3° | 179.9° |
| CL1 | C4 | C3 | H3 | 2.7° | 0.1° |
