53M
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 | 1.53Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C7 | O6 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| O29 | N28 | doub | 1.22Å | 1.24Å | |
| O6 | C3 | sing | 1.43Å | 1.42Å | |
| N11 | C12 | sing | 1.39Å | 1.42Å | |
| N11 | C2 | sing | 1.46Å | 1.45Å | |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N28 | sing | 1.48Å | 1.44Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| N28 | O30 | sing | 1.22Å | 1.24Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.50Å | |
| C2 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.48Å | |
| O21 | C20 | sing | 1.34Å | 1.36Å | |
| C19 | C18 | sing | 1.55Å | 1.50Å | |
| C19 | C20 | sing | 1.50Å | 1.49Å | |
| C19 | C26 | sing | 1.50Å | 1.49Å | |
| C20 | N22 | doub | 1.30Å | 1.29Å | |
| O27 | C26 | sing | 1.34Å | 1.35Å | |
| C26 | N25 | doub | 1.30Å | 1.29Å | |
| N22 | C23 | sing | 1.34Å | 1.38Å | |
| N25 | 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 | |
| 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 | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | 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 | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C10 | 106.8° | 109.5° |
| C9 | C7 | O6 | 108.6° | 109.5° |
| C9 | C7 | H7 | 110.7° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.4° |
| C7 | C9 | H92 | 109.5° | 109.5° |
| C7 | C9 | H93 | 109.4° | 109.4° |
| C7 | C10 | N11 | 112.8° | 109.3° |
| C10 | C7 | O6 | 107.5° | 109.5° |
| C10 | C7 | H7 | 110.6° | 109.4° |
| C7 | C10 | H102 | 108.6° | 109.5° |
| C7 | C10 | H103 | 108.6° | 109.6° |
| C10 | N11 | C12 | 119.7° | 112.1° |
| C10 | N11 | C2 | 120.3° | 111.0° |
| N11 | C10 | H102 | 108.6° | 109.3° |
| N11 | C10 | H103 | 108.6° | 109.6° |
| C7 | O6 | C3 | 108.8° | 114.0° |
| O6 | C7 | H7 | 112.3° | 109.4° |
| C14 | C13 | C12 | 121.4° | 120.4° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C14 | C13 | H13 | 119.3° | 119.8° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| C13 | C12 | N11 | 121.1° | 117.9° |
| C13 | C12 | C17 | 117.9° | 119.4° |
| C12 | C13 | H13 | 119.3° | 119.8° |
| C14 | C15 | N28 | 117.8° | 120.1° |
| C14 | C15 | C16 | 122.1° | 119.9° |
| C15 | C14 | H14 | 120.7° | 120.0° |
| O29 | N28 | C15 | 116.7° | 120.0° |
| O29 | N28 | O30 | 126.7° | 120.0° |
| O6 | C3 | C2 | 109.9° | 109.0° |
| O6 | C3 | C5 | 102.9° | 109.6° |
| O6 | C3 | H3 | 111.2° | 109.7° |
| C12 | N11 | C2 | 119.0° | 113.7° |
| N11 | C12 | C17 | 120.9° | 122.7° |
| N11 | C2 | C3 | 105.1° | 109.6° |
| N11 | C2 | C19 | 113.9° | 108.7° |
| N11 | C2 | H2 | 110.0° | 109.6° |
| C12 | C17 | C16 | 121.8° | 119.8° |
| C12 | C17 | C18 | 122.1° | 122.1° |
| N28 | C15 | C16 | 120.2° | 120.1° |
| C15 | N28 | O30 | 116.5° | 120.0° |
| C15 | C16 | C17 | 118.1° | 120.5° |
| C15 | C16 | H16 | 121.0° | 119.7° |
| C2 | C3 | C5 | 112.9° | 109.5° |
| C3 | C2 | C19 | 109.4° | 109.8° |
| C3 | C2 | H2 | 109.3° | 109.6° |
| C2 | C3 | H3 | 109.8° | 109.5° |
| C5 | C3 | H3 | 109.9° | 109.5° |
| C3 | C5 | H51 | 109.5° | 109.5° |
| C3 | C5 | H52 | 109.5° | 109.4° |
| C3 | C5 | H53 | 109.4° | 109.4° |
| C2 | C19 | C18 | 111.8° | 107.2° |
| C2 | C19 | C20 | 117.6° | 109.6° |
| C2 | C19 | C26 | 106.1° | 109.6° |
| C19 | C2 | H2 | 109.1° | 109.6° |
| C16 | C17 | C18 | 116.0° | 118.1° |
| C17 | C16 | H16 | 121.0° | 119.7° |
| C17 | C18 | C19 | 112.8° | 109.7° |
| C17 | C18 | H182 | 108.6° | 109.4° |
| C17 | C18 | H183 | 108.6° | 109.4° |
| O21 | C20 | C19 | 115.1° | 119.1° |
| O21 | C20 | N22 | 121.9° | 119.0° |
| C20 | O21 | H21 | 109.5° | 117.0° |
| C18 | C19 | C20 | 105.6° | 109.8° |
| C18 | C19 | C26 | 106.7° | 109.9° |
| C19 | C18 | H182 | 108.6° | 109.8° |
| C19 | C18 | H183 | 108.6° | 109.1° |
| C20 | C19 | C26 | 108.5° | 110.6° |
| C19 | C20 | N22 | 123.0° | 121.9° |
| C19 | C26 | O27 | 113.9° | 119.0° |
| C19 | C26 | N25 | 125.3° | 121.9° |
| C20 | N22 | C23 | 118.0° | 122.0° |
| O27 | C26 | N25 | 120.8° | 119.1° |
| C26 | O27 | H27 | 109.5° | 117.0° |
| C26 | N25 | C23 | 116.2° | 122.0° |
| N22 | C23 | N25 | 122.9° | 121.7° |
| N22 | C23 | O24 | 118.9° | 119.2° |
| N25 | C23 | O24 | 118.2° | 119.1° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.6° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C10 | O6 | 116.4° | 120.1° |
| C9 | C7 | C10 | H7 | 120.6° | 120.0° |
| C9 | C7 | C10 | N11 | 162.2° | 176.2° |
| C9 | C7 | O6 | H7 | 122.8° | 120.0° |
| C9 | C7 | O6 | C3 | 179.2° | 178.3° |
| C7 | C9 | H91 | H92 | 120.0° | 120.0° |
| C7 | C9 | H91 | H93 | 120.0° | 119.9° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C7 | C10 | H102 | 41.7° | 56.5° |
| C9 | C7 | C10 | H103 | 77.3° | 63.7° |
| C7 | C10 | N11 | H102 | 120.5° | 119.8° |
| C7 | C10 | N11 | H103 | 120.5° | 120.0° |
| C10 | C7 | O6 | H7 | 122.0° | 119.9° |
| C10 | C7 | O6 | C3 | 65.5° | 58.3° |
| C7 | C10 | N11 | C12 | 153.8° | 173.6° |
| C7 | C10 | N11 | C2 | 37.5° | 58.1° |
| C10 | C7 | C9 | H91 | 180.0° | 180.0° |
| C10 | C7 | C9 | H92 | 60.0° | 60.0° |
| C10 | C7 | C9 | H93 | 60.0° | 60.0° |
| C7 | C10 | H102 | H103 | 118.5° | 120.2° |
| N11 | C10 | C7 | O6 | 45.8° | 56.2° |
| C10 | N11 | C12 | C13 | 7.6° | 32.9° |
| C10 | N11 | C12 | C2 | 168.9° | 126.9° |
| C10 | N11 | C12 | C17 | 175.8° | 147.2° |
| C10 | N11 | C2 | C3 | 41.4° | 58.6° |
| C10 | N11 | C2 | C19 | 161.1° | 178.6° |
| C10 | N11 | C2 | H2 | 76.1° | 61.6° |
| N11 | C10 | C7 | H7 | 77.2° | 63.8° |
| N11 | C10 | H102 | H103 | 118.4° | 120.1° |
| C7 | O6 | C3 | C2 | 75.6° | 58.4° |
| C7 | O6 | C3 | C5 | 163.9° | 178.2° |
| C7 | O6 | C3 | H3 | 46.2° | 61.5° |
| O6 | C7 | C9 | H91 | 64.3° | 60.0° |
| O6 | C7 | C9 | H92 | 175.7° | 180.0° |
| O6 | C7 | C9 | H93 | 55.7° | 60.0° |
| O6 | C7 | C10 | H102 | 74.7° | 63.5° |
| O6 | C7 | C10 | H103 | 166.3° | 176.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 178.4° | 179.6° |
| C14 | C13 | C12 | C17 | 1.7° | 0.3° |
| C13 | C14 | C15 | N28 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | N11 | C17 | 176.6° | 179.9° |
| C13 | C12 | N11 | C2 | 176.5° | 159.8° |
| C13 | C12 | C17 | C16 | 2.0° | 0.5° |
| C13 | C12 | C17 | C18 | 179.8° | 179.1° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C14 | C15 | N28 | O29 | 16.9° | 180.0° |
| C14 | C15 | N28 | C16 | 179.3° | 180.0° |
| C14 | C15 | N28 | O30 | 160.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| O29 | N28 | C15 | O30 | 177.0° | 180.0° |
| O29 | N28 | C15 | C16 | 163.8° | 0.0° |
| O6 | C3 | C2 | N11 | 58.0° | 56.8° |
| O6 | C3 | C2 | C5 | 114.3° | 119.9° |
| O6 | C3 | C2 | H3 | 122.6° | 120.0° |
| O6 | C3 | C5 | H3 | 118.5° | 120.3° |
| O6 | C3 | C2 | C19 | 179.3° | 176.1° |
| O6 | C3 | C2 | H2 | 60.0° | 63.5° |
| O6 | C3 | C5 | H51 | 180.0° | 158.2° |
| O6 | C3 | C5 | H52 | 60.0° | 38.1° |
| O6 | C3 | C5 | H53 | 60.0° | 81.8° |
| C3 | O6 | C7 | H7 | 56.4° | 61.6° |
| C12 | N11 | C2 | C3 | 149.8° | 173.9° |
| C12 | N11 | C2 | C19 | 30.1° | 53.9° |
| N11 | C12 | C17 | C16 | 178.7° | 179.4° |
| N11 | C12 | C17 | C18 | 3.5° | 1.0° |
| C12 | N11 | C2 | H2 | 92.7° | 65.8° |
| C12 | N11 | C10 | H102 | 85.7° | 66.6° |
| C12 | N11 | C10 | H103 | 33.3° | 53.6° |
| N11 | C12 | C13 | H13 | 1.6° | 0.4° |
| C2 | N11 | C12 | C17 | 6.9° | 20.3° |
| N11 | C2 | C3 | C19 | 122.7° | 119.3° |
| N11 | C2 | C3 | H2 | 118.0° | 120.3° |
| N11 | C2 | C3 | C5 | 172.3° | 176.7° |
| N11 | C2 | C19 | H2 | 123.3° | 119.7° |
| N11 | C2 | C19 | C18 | 49.3° | 68.1° |
| N11 | C2 | C19 | C20 | 73.2° | 51.0° |
| N11 | C2 | C19 | C26 | 165.3° | 172.6° |
| N11 | C2 | C3 | H3 | 64.5° | 63.2° |
| C2 | N11 | C10 | H102 | 83.1° | 61.7° |
| C2 | N11 | C10 | H103 | 157.9° | 178.2° |
| C12 | C17 | C16 | C15 | 1.2° | 0.3° |
| C12 | C17 | C16 | C18 | 178.0° | 179.6° |
| C12 | C17 | C18 | C19 | 23.6° | 15.9° |
| C17 | C12 | C13 | H13 | 178.3° | 179.7° |
| C12 | C17 | C16 | H16 | 178.8° | 179.7° |
| C12 | C17 | C18 | H182 | 96.9° | 104.6° |
| C12 | C17 | C18 | H183 | 144.1° | 135.5° |
| N28 | C15 | C16 | C17 | 179.2° | 180.0° |
| N28 | C15 | C14 | H14 | 0.5° | 0.2° |
| N28 | C15 | C16 | H16 | 0.8° | 0.0° |
| C16 | C15 | N28 | O30 | 19.2° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.2° | 179.3° |
| C16 | C15 | C14 | H14 | 179.8° | 179.8° |
| C2 | C3 | C5 | H3 | 123.1° | 120.1° |
| C3 | C2 | C19 | H2 | 119.5° | 120.4° |
| C3 | C2 | C19 | C18 | 166.5° | 172.0° |
| C3 | C2 | C19 | C20 | 44.1° | 68.9° |
| C3 | C2 | C19 | C26 | 77.5° | 52.7° |
| C2 | C3 | C5 | H51 | 61.6° | 82.3° |
| C2 | C3 | C5 | H52 | 178.4° | 157.6° |
| C2 | C3 | C5 | H53 | 58.4° | 37.7° |
| C5 | C3 | C2 | C19 | 65.0° | 64.0° |
| C5 | C3 | C2 | H2 | 54.3° | 56.4° |
| C3 | C5 | H51 | H52 | 120.0° | 120.0° |
| C3 | C5 | H51 | H53 | 120.0° | 120.0° |
| C3 | C5 | H52 | H53 | 120.0° | 119.9° |
| C2 | C19 | C18 | C17 | 45.2° | 47.4° |
| C2 | C19 | C20 | O21 | 42.9° | 58.9° |
| C2 | C19 | C18 | C20 | 129.1° | 119.0° |
| C2 | C19 | C18 | C26 | 115.6° | 119.1° |
| C2 | C19 | C20 | C26 | 120.3° | 121.0° |
| C2 | C19 | C20 | N22 | 139.0° | 121.0° |
| C2 | C19 | C26 | O27 | 34.3° | 59.0° |
| C2 | C19 | C26 | N25 | 145.0° | 121.0° |
| C19 | C2 | C3 | H3 | 58.1° | 56.1° |
| C2 | C19 | C18 | H182 | 75.3° | 72.9° |
| C2 | C19 | C18 | H183 | 165.7° | 167.2° |
| C16 | C17 | C18 | C19 | 158.5° | 164.5° |
| C16 | C17 | C18 | H182 | 81.1° | 75.0° |
| C16 | C17 | C18 | H183 | 38.0° | 44.9° |
| C17 | C18 | C19 | H182 | 120.5° | 120.3° |
| C17 | C18 | C19 | H183 | 120.5° | 119.8° |
| C17 | C18 | C19 | C20 | 83.9° | 71.6° |
| C17 | C18 | C19 | C26 | 160.8° | 166.5° |
| C18 | C17 | C16 | H16 | 0.8° | 0.7° |
| C17 | C18 | H182 | H183 | 118.5° | 119.8° |
| O21 | C20 | C19 | C18 | 82.7° | 58.6° |
| O21 | C20 | C19 | N22 | 178.1° | 179.9° |
| O21 | C20 | C19 | C26 | 163.3° | 179.9° |
| O21 | C20 | N22 | C23 | 179.5° | 180.0° |
| C18 | C19 | C20 | C26 | 114.1° | 121.5° |
| C18 | C19 | C20 | N22 | 95.4° | 121.5° |
| C18 | C19 | C26 | O27 | 85.1° | 58.7° |
| C18 | C19 | C26 | N25 | 95.6° | 121.4° |
| C18 | C19 | C2 | H2 | 74.0° | 51.6° |
| C19 | C18 | H182 | H183 | 118.5° | 119.7° |
| C20 | C19 | C26 | O27 | 161.5° | 179.9° |
| C20 | C19 | C26 | N25 | 17.8° | 0.0° |
| C19 | C20 | N22 | C23 | 1.5° | 0.1° |
| C20 | C19 | C2 | H2 | 163.5° | 170.7° |
| C20 | C19 | C18 | H182 | 155.6° | 168.1° |
| C20 | C19 | C18 | H183 | 36.6° | 48.2° |
| C19 | C20 | O21 | H21 | 178.1° | 180.0° |
| C26 | C19 | C20 | N22 | 18.7° | 0.0° |
| C19 | C26 | O27 | N25 | 179.4° | 179.9° |
| C19 | C26 | N25 | C23 | 0.6° | 0.0° |
| C26 | C19 | C2 | H2 | 42.0° | 67.7° |
| C26 | C19 | C18 | H182 | 40.3° | 46.2° |
| C26 | C19 | C18 | H183 | 78.7° | 73.7° |
| C19 | C26 | O27 | H27 | 179.4° | 180.0° |
| C20 | N22 | C23 | N25 | 21.1° | 0.2° |
| C20 | N22 | C23 | O24 | 160.0° | 179.9° |
| N22 | C20 | O21 | H21 | 0.0° | 0.1° |
| O27 | C26 | N25 | C23 | 179.9° | 180.0° |
| C26 | N25 | C23 | N22 | 22.0° | 0.1° |
| C26 | N25 | C23 | O24 | 159.1° | 179.9° |
| N25 | C26 | O27 | H27 | 0.0° | 0.1° |
| N22 | C23 | N25 | O24 | 178.9° | 179.9° |
| H2 | C2 | C3 | H3 | 177.4° | 176.5° |
| H3 | C3 | C5 | H51 | 61.5° | 37.8° |
| H3 | C3 | C5 | H52 | 58.5° | 82.2° |
| H3 | C3 | C5 | H53 | 178.5° | 157.8° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
| H7 | C7 | C9 | H91 | 59.5° | 60.0° |
| H7 | C7 | C9 | H92 | 60.6° | 60.0° |
| H7 | C7 | C9 | H93 | 179.5° | 180.0° |
| H7 | C7 | C10 | H102 | 162.3° | 176.5° |
| H7 | C7 | C10 | H103 | 43.3° | 56.3° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
