50M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.53Å | 1.51Å | |
| C10 | C7 | sing | 1.54Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C7 | O6 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| O30 | N28 | doub | 1.22Å | 1.23Å | |
| O6 | C3 | sing | 1.43Å | 1.43Å | |
| N11 | C12 | sing | 1.39Å | 1.42Å | |
| N11 | C2 | sing | 1.46Å | 1.45Å | |
| C12 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| N28 | C15 | sing | 1.48Å | 1.42Å | |
| N28 | O29 | sing | 1.22Å | 1.23Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.50Å | |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.47Å | |
| C2 | C19 | sing | 1.53Å | 1.52Å | |
| O27 | C26 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | sing | 1.53Å | 1.49Å | |
| C19 | C26 | sing | 1.50Å | 1.49Å | |
| C19 | C20 | sing | 1.50Å | 1.49Å | |
| C26 | N25 | sing | 1.34Å | 1.38Å | |
| O21 | C20 | sing | 1.34Å | 1.35Å | |
| C20 | N22 | doub | 1.30Å | 1.29Å | |
| N25 | C23 | sing | 1.34Å | 1.38Å | |
| N22 | C23 | sing | 1.34Å | 1.37Å | |
| C23 | O24 | doub | 1.22Å | 1.22Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C10 | 105.8° | 109.4° |
| C9 | C7 | O6 | 108.6° | 109.5° |
| C9 | C7 | H7 | 111.4° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H92 | 109.5° | 109.5° |
| C7 | C9 | H93 | 109.4° | 109.4° |
| C7 | C10 | N11 | 113.9° | 108.9° |
| C10 | C7 | O6 | 106.7° | 109.3° |
| C10 | C7 | H7 | 111.3° | 109.7° |
| C7 | C10 | H102 | 108.3° | 109.5° |
| C7 | C10 | H103 | 108.4° | 109.5° |
| C10 | N11 | C12 | 120.6° | 112.1° |
| C10 | N11 | C2 | 119.3° | 110.9° |
| N11 | C10 | H102 | 108.3° | 109.7° |
| N11 | C10 | H103 | 108.3° | 109.5° |
| C7 | O6 | C3 | 107.8° | 113.9° |
| O6 | C7 | H7 | 112.8° | 109.5° |
| C14 | C13 | C12 | 121.6° | 120.4° |
| C13 | C14 | C15 | 118.8° | 119.9° |
| C14 | C13 | H13 | 119.2° | 119.8° |
| C13 | C14 | H14 | 120.6° | 120.1° |
| C13 | C12 | N11 | 121.3° | 117.9° |
| C13 | C12 | C17 | 117.6° | 119.4° |
| C12 | C13 | H13 | 119.2° | 119.8° |
| C14 | C15 | N28 | 117.0° | 120.0° |
| C14 | C15 | C16 | 122.1° | 119.9° |
| C15 | C14 | H14 | 120.6° | 120.0° |
| O30 | N28 | C15 | 114.1° | 120.0° |
| O30 | N28 | O29 | 128.6° | 120.0° |
| O6 | C3 | C2 | 111.7° | 108.9° |
| O6 | C3 | C5 | 102.9° | 109.6° |
| O6 | C3 | H3 | 110.0° | 109.7° |
| C12 | N11 | C2 | 119.2° | 113.4° |
| N11 | C12 | C17 | 120.9° | 122.7° |
| N11 | C2 | C3 | 102.0° | 109.7° |
| N11 | C2 | C19 | 113.8° | 108.6° |
| N11 | C2 | H2 | 111.6° | 109.6° |
| C12 | C17 | C16 | 122.2° | 119.9° |
| C12 | C17 | C18 | 121.2° | 121.9° |
| C15 | N28 | O29 | 117.2° | 120.0° |
| N28 | C15 | C16 | 120.9° | 120.1° |
| C15 | C16 | C17 | 117.7° | 120.4° |
| C15 | C16 | H16 | 121.1° | 119.7° |
| C2 | C3 | C5 | 114.1° | 109.5° |
| C3 | C2 | C19 | 107.8° | 109.8° |
| C3 | C2 | H2 | 110.7° | 109.6° |
| C2 | C3 | H3 | 108.9° | 109.6° |
| C5 | C3 | H3 | 109.1° | 109.5° |
| C3 | C5 | H51 | 109.5° | 109.5° |
| C3 | C5 | H52 | 109.5° | 109.4° |
| C3 | C5 | H53 | 109.4° | 109.4° |
| C16 | C17 | C18 | 116.5° | 118.2° |
| C17 | C16 | H16 | 121.2° | 119.9° |
| C17 | C18 | C19 | 112.9° | 109.8° |
| C17 | C18 | H182 | 108.6° | 109.5° |
| C17 | C18 | H183 | 108.6° | 109.4° |
| C2 | C19 | C18 | 110.6° | 107.7° |
| C2 | C19 | C26 | 116.7° | 109.5° |
| C2 | C19 | C20 | 107.9° | 109.6° |
| C19 | C2 | H2 | 110.5° | 109.6° |
| O27 | C26 | C19 | 122.1° | 119.3° |
| O27 | C26 | N25 | 125.1° | 119.3° |
| C18 | C19 | C26 | 102.3° | 109.5° |
| C18 | C19 | C20 | 103.7° | 109.7° |
| C19 | C18 | H182 | 108.6° | 109.4° |
| C19 | C18 | H183 | 108.6° | 109.4° |
| C26 | C19 | C20 | 114.6° | 110.7° |
| C19 | C26 | N25 | 112.3° | 121.4° |
| C19 | C20 | O21 | 111.7° | 118.8° |
| C19 | C20 | N22 | 125.9° | 122.4° |
| C26 | N25 | C23 | 126.4° | 121.4° |
| C26 | N25 | H25 | 116.8° | 119.3° |
| O21 | C20 | N22 | 122.4° | 118.8° |
| C20 | O21 | H21 | 109.5° | 117.0° |
| C20 | N22 | C23 | 117.2° | 122.5° |
| N25 | C23 | N22 | 120.4° | 121.6° |
| N25 | C23 | O24 | 120.5° | 119.1° |
| C23 | N25 | H25 | 116.8° | 119.3° |
| N22 | C23 | O24 | 119.0° | 119.2° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.4° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C10 | O6 | 115.5° | 119.9° |
| C9 | C7 | C10 | H7 | 121.1° | 120.0° |
| C9 | C7 | C10 | N11 | 162.5° | 176.4° |
| C9 | C7 | O6 | H7 | 123.9° | 120.0° |
| C9 | C7 | O6 | C3 | 176.3° | 178.4° |
| C7 | C9 | H91 | H92 | 120.0° | 120.1° |
| C7 | C9 | H91 | H93 | 120.0° | 119.9° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C7 | C10 | H102 | 41.8° | 56.4° |
| C9 | C7 | C10 | H103 | 76.9° | 63.9° |
| C7 | C10 | N11 | H102 | 120.6° | 119.9° |
| C7 | C10 | N11 | H103 | 120.7° | 119.7° |
| C10 | C7 | O6 | H7 | 122.5° | 120.2° |
| C10 | C7 | O6 | C3 | 62.7° | 58.6° |
| C7 | C10 | N11 | C12 | 148.0° | 173.6° |
| C7 | C10 | N11 | C2 | 42.8° | 58.5° |
| C10 | C7 | C9 | H91 | 180.0° | 179.7° |
| C10 | C7 | C9 | H92 | 60.0° | 60.2° |
| C10 | C7 | C9 | H93 | 60.0° | 59.8° |
| C7 | C10 | H102 | H103 | 118.0° | 120.2° |
| N11 | C10 | C7 | O6 | 47.0° | 56.5° |
| C10 | N11 | C12 | C13 | 8.7° | 33.2° |
| C10 | N11 | C12 | C2 | 169.1° | 126.6° |
| C10 | N11 | C12 | C17 | 174.6° | 147.1° |
| C10 | N11 | C2 | C3 | 46.1° | 59.0° |
| C10 | N11 | C2 | C19 | 161.9° | 179.0° |
| C10 | N11 | C2 | H2 | 72.1° | 61.3° |
| N11 | C10 | C7 | H7 | 76.4° | 63.6° |
| N11 | C10 | H102 | H103 | 118.0° | 120.3° |
| C7 | O6 | C3 | C2 | 76.2° | 58.4° |
| C7 | O6 | C3 | C5 | 161.0° | 178.2° |
| C7 | O6 | C3 | H3 | 44.9° | 61.5° |
| O6 | C7 | C9 | H91 | 65.8° | 60.0° |
| O6 | C7 | C9 | H92 | 174.2° | 180.0° |
| O6 | C7 | C9 | H93 | 54.2° | 60.0° |
| O6 | C7 | C10 | H102 | 73.6° | 63.5° |
| O6 | C7 | C10 | H103 | 167.6° | 176.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 178.6° | 179.5° |
| C14 | C13 | C12 | C17 | 1.9° | 0.2° |
| C13 | C14 | C15 | N28 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | N11 | C17 | 176.7° | 179.6° |
| C13 | C12 | N11 | C2 | 177.8° | 159.8° |
| C13 | C12 | C17 | C16 | 2.6° | 0.1° |
| C13 | C12 | C17 | C18 | 178.6° | 179.4° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C14 | C15 | N28 | O30 | 36.1° | 0.2° |
| C14 | C15 | N28 | C16 | 179.4° | 179.7° |
| C14 | C15 | N28 | O29 | 145.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.4° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 179.9° |
| O30 | N28 | C15 | O29 | 178.1° | 179.9° |
| O30 | N28 | C15 | C16 | 143.3° | 180.0° |
| O6 | C3 | C2 | N11 | 61.9° | 56.8° |
| O6 | C3 | C2 | C5 | 116.2° | 119.8° |
| O6 | C3 | C2 | H3 | 121.7° | 120.0° |
| O6 | C3 | C5 | H3 | 116.8° | 120.4° |
| O6 | C3 | C2 | C19 | 178.0° | 176.1° |
| O6 | C3 | C2 | H2 | 57.0° | 63.5° |
| O6 | C3 | C5 | H51 | 180.0° | 158.1° |
| O6 | C3 | C5 | H52 | 60.0° | 38.1° |
| O6 | C3 | C5 | H53 | 60.0° | 81.8° |
| C3 | O6 | C7 | H7 | 59.8° | 61.6° |
| C12 | N11 | C2 | C3 | 144.6° | 173.8° |
| N11 | C12 | C17 | C16 | 179.4° | 179.5° |
| N11 | C12 | C17 | C18 | 4.6° | 1.0° |
| C12 | N11 | C2 | C19 | 28.8° | 53.8° |
| C12 | N11 | C2 | H2 | 97.2° | 65.8° |
| N11 | C12 | C13 | H13 | 1.4° | 0.6° |
| C12 | N11 | C10 | H102 | 91.3° | 66.5° |
| C12 | N11 | C10 | H103 | 27.4° | 53.9° |
| C2 | N11 | C12 | C17 | 5.5° | 20.6° |
| N11 | C2 | C3 | C19 | 120.1° | 119.3° |
| N11 | C2 | C3 | H2 | 118.9° | 120.3° |
| N11 | C2 | C3 | C5 | 178.1° | 176.6° |
| N11 | C2 | C19 | H2 | 126.5° | 119.7° |
| N11 | C2 | C19 | C18 | 50.2° | 68.2° |
| N11 | C2 | C19 | C26 | 66.2° | 50.9° |
| N11 | C2 | C19 | C20 | 163.1° | 172.5° |
| N11 | C2 | C3 | H3 | 59.8° | 63.2° |
| C2 | N11 | C10 | H102 | 77.8° | 61.4° |
| C2 | N11 | C10 | H103 | 163.5° | 178.2° |
| C12 | C17 | C16 | C15 | 1.8° | 0.1° |
| C12 | C17 | C16 | C18 | 176.2° | 179.6° |
| C12 | C17 | C18 | C19 | 27.4° | 15.7° |
| C17 | C12 | C13 | H13 | 178.1° | 179.8° |
| C12 | C17 | C16 | H16 | 178.2° | 179.9° |
| C12 | C17 | C18 | H182 | 93.1° | 104.5° |
| C12 | C17 | C18 | H183 | 147.9° | 135.7° |
| N28 | C15 | C16 | C17 | 179.2° | 179.9° |
| N28 | C15 | C16 | H16 | 0.8° | 0.2° |
| N28 | C15 | C14 | H14 | 0.1° | 0.0° |
| O29 | N28 | C15 | C16 | 34.7° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 178.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.5° | 179.7° |
| C2 | C3 | C5 | H3 | 122.0° | 120.2° |
| C3 | C2 | C19 | H2 | 121.1° | 120.4° |
| C3 | C2 | C19 | C18 | 162.6° | 171.9° |
| C3 | C2 | C19 | C26 | 46.2° | 69.0° |
| C3 | C2 | C19 | C20 | 84.6° | 52.6° |
| C2 | C3 | C5 | H51 | 58.8° | 82.4° |
| C2 | C3 | C5 | H52 | 178.8° | 157.6° |
| C2 | C3 | C5 | H53 | 61.2° | 37.6° |
| C5 | C3 | C2 | C19 | 61.8° | 64.1° |
| C5 | C3 | C2 | H2 | 59.2° | 56.3° |
| C3 | C5 | H51 | H52 | 120.0° | 120.0° |
| C3 | C5 | H51 | H53 | 120.0° | 120.0° |
| C3 | C5 | H52 | H53 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 156.3° | 164.8° |
| C16 | C17 | C18 | H182 | 83.2° | 75.1° |
| C16 | C17 | C18 | H183 | 35.8° | 44.7° |
| C17 | C18 | C19 | C2 | 48.7° | 47.2° |
| C17 | C18 | C19 | H182 | 120.5° | 120.2° |
| C17 | C18 | C19 | H183 | 120.5° | 120.1° |
| C17 | C18 | C19 | C26 | 76.3° | 71.8° |
| C17 | C18 | C19 | C20 | 164.2° | 166.5° |
| C18 | C17 | C16 | H16 | 2.0° | 0.6° |
| C17 | C18 | H182 | H183 | 118.4° | 119.8° |
| C2 | C19 | C26 | O27 | 41.0° | 59.0° |
| C2 | C19 | C18 | C26 | 125.0° | 119.0° |
| C2 | C19 | C18 | C20 | 115.5° | 119.3° |
| C2 | C19 | C26 | C20 | 127.6° | 121.0° |
| C2 | C19 | C26 | N25 | 146.4° | 121.1° |
| C2 | C19 | C20 | O21 | 32.9° | 59.1° |
| C2 | C19 | C20 | N22 | 148.4° | 120.9° |
| C19 | C2 | C3 | H3 | 60.3° | 56.1° |
| C2 | C19 | C18 | H182 | 71.8° | 73.0° |
| C2 | C19 | C18 | H183 | 169.2° | 167.2° |
| O27 | C26 | C19 | C18 | 79.8° | 59.0° |
| O27 | C26 | C19 | N25 | 172.5° | 179.9° |
| O27 | C26 | C19 | C20 | 168.6° | 180.0° |
| O27 | C26 | N25 | C23 | 177.8° | 179.9° |
| O27 | C26 | N25 | H25 | 2.2° | 0.0° |
| C18 | C19 | C26 | C20 | 111.6° | 121.1° |
| C18 | C19 | C26 | N25 | 92.7° | 121.0° |
| C18 | C19 | C20 | O21 | 84.5° | 59.1° |
| C18 | C19 | C20 | N22 | 94.2° | 121.0° |
| C18 | C19 | C2 | H2 | 76.3° | 51.5° |
| C19 | C18 | H182 | H183 | 118.4° | 119.8° |
| C26 | C19 | C20 | O21 | 164.8° | 179.9° |
| C26 | C19 | C20 | N22 | 16.5° | 0.0° |
| C19 | C26 | N25 | C23 | 9.9° | 0.1° |
| C26 | C19 | C2 | H2 | 167.3° | 170.6° |
| C26 | C19 | C18 | H182 | 163.2° | 168.0° |
| C26 | C19 | C18 | H183 | 44.2° | 48.2° |
| C19 | C26 | N25 | H25 | 170.1° | 179.9° |
| C20 | C19 | C26 | N25 | 18.9° | 0.1° |
| C19 | C20 | O21 | N22 | 178.8° | 180.0° |
| C19 | C20 | N22 | C23 | 1.6° | 0.0° |
| C20 | C19 | C2 | H2 | 36.5° | 67.8° |
| C20 | C19 | C18 | H182 | 43.7° | 46.3° |
| C20 | C19 | C18 | H183 | 75.3° | 73.5° |
| C19 | C20 | O21 | H21 | 178.8° | 180.0° |
| C26 | N25 | C23 | H25 | 180.0° | 180.0° |
| C26 | N25 | C23 | N22 | 5.2° | 0.0° |
| C26 | N25 | C23 | O24 | 177.9° | 180.0° |
| O21 | C20 | N22 | C23 | 179.8° | 180.0° |
| C20 | N22 | C23 | N25 | 9.8° | 0.0° |
| C20 | N22 | C23 | O24 | 173.3° | 179.9° |
| N22 | C20 | O21 | H21 | 0.0° | 0.0° |
| N25 | C23 | N22 | O24 | 176.9° | 180.0° |
| N22 | C23 | N25 | H25 | 174.8° | 180.0° |
| O24 | C23 | N25 | H25 | 2.1° | 0.0° |
| H2 | C2 | C3 | H3 | 178.7° | 176.5° |
| H3 | C3 | C5 | H51 | 63.2° | 37.8° |
| H3 | C3 | C5 | H52 | 56.8° | 82.2° |
| H3 | C3 | C5 | H53 | 176.8° | 157.8° |
| H51 | C5 | H52 | H53 | 120.0° | 120.1° |
| H7 | C7 | C9 | H91 | 59.0° | 60.1° |
| H7 | C7 | C9 | H92 | 61.1° | 60.0° |
| H7 | C7 | C9 | H93 | 179.0° | 180.0° |
| H7 | C7 | C10 | H102 | 162.9° | 176.4° |
| H7 | C7 | C10 | H103 | 44.2° | 56.1° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H91 | C9 | H92 | H93 | 120.0° | 119.9° |
