610
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | C5 | sing | 1.54Å | 1.59Å | |
| C1 | O8 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | O9 | sing | 1.43Å | 1.43Å | |
| C3 | O4 | sing | 1.44Å | 1.46Å | |
| C3 | N7 | sing | 1.47Å | 1.43Å | |
| O4 | C5 | sing | 1.44Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C6 | C10 | doub | 1.31Å | 1.31Å | |
| N7 | C11 | sing | 1.36Å | 1.43Å | Aromatic |
| N7 | C28 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | doub | 1.30Å | 1.33Å | Aromatic |
| N12 | C29 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.45Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | sing | 1.48Å | 1.47Å | |
| C15 | O25 | doub | 1.22Å | 1.27Å | |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O23 | sing | 1.36Å | 1.34Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N22 | sing | 1.48Å | 1.41Å | |
| N22 | O26 | doub | 1.22Å | 1.20Å | |
| N22 | O27 | sing | 1.22Å | 1.24Å | |
| C28 | C29 | doub | 1.41Å | 1.44Å | Aromatic |
| C28 | N33 | sing | 1.33Å | 1.36Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.37Å | Aromatic |
| C30 | N31 | doub | 1.32Å | 1.35Å | Aromatic |
| N31 | C32 | sing | 1.32Å | 1.37Å | Aromatic |
| C32 | N33 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 98.7° | 104.1° |
| C2 | C1 | O8 | 109.9° | 110.5° |
| C1 | C2 | C3 | 105.9° | 104.1° |
| C1 | C2 | O9 | 115.4° | 110.6° |
| C2 | C1 | H1 | 115.6° | 110.5° |
| C1 | C2 | H2 | 107.5° | 110.5° |
| C5 | C1 | O8 | 108.6° | 110.5° |
| C1 | C5 | O4 | 105.2° | 104.8° |
| C1 | C5 | C6 | 107.7° | 110.4° |
| C5 | C1 | H1 | 116.8° | 110.5° |
| C1 | C5 | H5 | 114.0° | 110.4° |
| O8 | C1 | H1 | 106.9° | 110.5° |
| C1 | O8 | HO8 | 109.5° | 114.0° |
| C3 | C2 | O9 | 107.9° | 110.5° |
| C2 | C3 | O4 | 101.6° | 104.8° |
| C2 | C3 | N7 | 113.5° | 110.4° |
| C3 | C2 | H2 | 115.0° | 110.5° |
| C2 | C3 | H3 | 111.0° | 110.4° |
| O9 | C2 | H2 | 105.4° | 110.5° |
| C2 | O9 | HO9 | 109.5° | 114.0° |
| O4 | C3 | N7 | 106.0° | 110.3° |
| C3 | O4 | C5 | 113.3° | 105.2° |
| O4 | C3 | H3 | 117.9° | 110.4° |
| C3 | N7 | C11 | 128.8° | 126.3° |
| C3 | N7 | C28 | 125.4° | 126.2° |
| N7 | C3 | H3 | 107.0° | 110.4° |
| O4 | C5 | C6 | 111.2° | 110.4° |
| O4 | C5 | H5 | 110.6° | 110.4° |
| C5 | C6 | C10 | 121.8° | 120.0° |
| C6 | C5 | H5 | 108.2° | 110.4° |
| C5 | C6 | H6 | 119.1° | 119.9° |
| C6 | C10 | C13 | 123.2° | 120.0° |
| C10 | C6 | H6 | 119.1° | 120.1° |
| C6 | C10 | H10 | 118.4° | 120.0° |
| C11 | N7 | C28 | 105.5° | 107.5° |
| N7 | C11 | N12 | 111.5° | 110.1° |
| N7 | C11 | H11 | 124.2° | 125.0° |
| N7 | C28 | C29 | 107.6° | 105.9° |
| N7 | C28 | N33 | 132.1° | 135.1° |
| C10 | C13 | N14 | 113.3° | 109.5° |
| C13 | C10 | H10 | 118.4° | 119.9° |
| C10 | C13 | H13 | 108.2° | 109.5° |
| C10 | C13 | H13A | 108.2° | 109.4° |
| C11 | N12 | C29 | 107.5° | 109.5° |
| N12 | C11 | H11 | 124.2° | 124.9° |
| N12 | C29 | C28 | 107.8° | 107.1° |
| N12 | C29 | C30 | 134.0° | 134.7° |
| C13 | N14 | C15 | 125.8° | 120.0° |
| N14 | C13 | H13 | 108.2° | 109.5° |
| N14 | C13 | H13A | 108.2° | 109.5° |
| C13 | N14 | HN14 | 117.1° | 120.0° |
| N14 | C15 | C16 | 122.2° | 120.0° |
| N14 | C15 | O25 | 120.2° | 120.0° |
| C15 | N14 | HN14 | 117.1° | 120.0° |
| C16 | C15 | O25 | 117.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | C21 | 118.8° | 120.2° |
| C17 | C16 | C21 | 120.5° | 119.7° |
| C16 | C17 | C18 | 115.9° | 119.6° |
| C16 | C17 | O23 | 124.9° | 120.2° |
| C16 | C21 | C20 | 121.0° | 120.0° |
| C16 | C21 | H21 | 119.5° | 120.0° |
| C18 | C17 | O23 | 119.1° | 120.2° |
| C17 | C18 | C19 | 125.5° | 120.0° |
| C17 | C18 | O24 | 116.1° | 120.0° |
| C17 | O23 | HO23 | 109.5° | 114.0° |
| C19 | C18 | O24 | 118.4° | 120.0° |
| C18 | C19 | C20 | 116.3° | 120.4° |
| C18 | C19 | H19 | 121.8° | 119.8° |
| C18 | O24 | HO24 | 109.5° | 114.0° |
| C19 | C20 | C21 | 120.6° | 120.3° |
| C19 | C20 | N22 | 118.0° | 119.8° |
| C20 | C19 | H19 | 121.8° | 119.8° |
| C21 | C20 | N22 | 121.3° | 119.9° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C20 | N22 | O26 | 121.7° | 120.0° |
| C20 | N22 | O27 | 113.7° | 119.9° |
| O26 | N22 | O27 | 124.5° | 120.0° |
| C29 | C28 | N33 | 120.2° | 119.0° |
| C28 | C29 | C30 | 118.2° | 118.2° |
| C28 | N33 | C32 | 117.7° | 120.5° |
| C29 | C30 | N31 | 120.8° | 118.6° |
| C29 | C30 | H30 | 119.6° | 120.7° |
| C30 | N31 | C32 | 118.8° | 121.4° |
| N31 | C30 | H30 | 119.6° | 120.7° |
| N31 | C32 | N33 | 124.3° | 122.3° |
| N31 | C32 | H32 | 117.9° | 118.8° |
| N33 | C32 | H32 | 117.8° | 118.8° |
| H13 | C13 | H13A | 110.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O8 | 114.6° | 118.6° |
| C2 | C1 | C5 | H1 | 124.6° | 118.7° |
| C2 | C1 | O8 | H1 | 126.2° | 122.7° |
| C1 | C2 | C3 | O9 | 124.1° | 118.7° |
| C1 | C2 | C3 | H2 | 118.5° | 118.6° |
| C1 | C2 | O9 | H2 | 118.4° | 122.7° |
| C1 | C2 | C3 | O4 | 32.4° | 24.0° |
| C1 | C2 | C3 | N7 | 145.7° | 142.8° |
| C2 | C1 | C5 | O4 | 31.4° | 24.0° |
| C2 | C1 | C5 | C6 | 87.2° | 142.8° |
| C1 | C2 | C3 | H3 | 93.8° | 94.9° |
| C2 | C1 | C5 | H5 | 152.8° | 94.8° |
| C2 | C1 | O8 | HO8 | 180.0° | 180.0° |
| C1 | C2 | O9 | HO9 | 180.0° | 61.4° |
| C5 | C1 | O8 | H1 | 126.8° | 122.7° |
| C5 | C1 | C2 | C3 | 38.8° | 0.0° |
| C5 | C1 | C2 | O9 | 158.1° | 118.7° |
| C1 | C5 | O4 | C3 | 12.9° | 40.5° |
| C1 | C5 | O4 | C6 | 116.3° | 118.8° |
| C1 | C5 | O4 | H5 | 123.5° | 118.9° |
| C1 | C5 | C6 | H5 | 123.6° | 122.3° |
| C1 | C5 | C6 | C10 | 138.5° | 125.0° |
| C5 | C1 | C2 | H2 | 84.6° | 118.7° |
| C1 | C5 | C6 | H6 | 41.5° | 55.0° |
| C5 | C1 | O8 | HO8 | 73.0° | 65.3° |
| O8 | C1 | C2 | C3 | 74.8° | 118.7° |
| O8 | C1 | C2 | O9 | 44.5° | 0.0° |
| O8 | C1 | C5 | O4 | 83.1° | 142.6° |
| O8 | C1 | C5 | C6 | 158.2° | 98.6° |
| O8 | C1 | C2 | H2 | 161.8° | 122.7° |
| O8 | C1 | C5 | H5 | 38.2° | 23.8° |
| C3 | C2 | O9 | H2 | 123.4° | 122.6° |
| C2 | C3 | O4 | N7 | 118.8° | 118.9° |
| C2 | C3 | O4 | H3 | 121.5° | 118.8° |
| C2 | C3 | N7 | H3 | 122.7° | 122.3° |
| C2 | C3 | O4 | C5 | 11.3° | 40.5° |
| C2 | C3 | N7 | C11 | 50.6° | 94.9° |
| C2 | C3 | N7 | C28 | 136.6° | 84.7° |
| C3 | C2 | C1 | H1 | 164.1° | 118.7° |
| C3 | C2 | O9 | HO9 | 61.8° | 176.1° |
| O9 | C2 | C3 | O4 | 156.5° | 142.7° |
| O9 | C2 | C3 | N7 | 90.1° | 98.5° |
| O9 | C2 | C1 | H1 | 76.5° | 122.7° |
| O9 | C2 | C3 | H3 | 30.3° | 23.9° |
| O4 | C3 | N7 | H3 | 126.6° | 122.3° |
| C3 | O4 | C5 | C6 | 103.4° | 159.4° |
| O4 | C3 | N7 | C11 | 60.0° | 20.5° |
| O4 | C3 | N7 | C28 | 112.7° | 159.9° |
| O4 | C3 | C2 | H2 | 86.1° | 94.7° |
| C3 | O4 | C5 | H5 | 136.3° | 78.4° |
| N7 | C3 | O4 | C5 | 130.1° | 159.4° |
| C3 | N7 | C11 | C28 | 173.9° | 179.7° |
| C3 | N7 | C11 | N12 | 172.3° | 179.9° |
| C3 | N7 | C28 | C29 | 173.0° | 179.9° |
| C3 | N7 | C28 | N33 | 4.0° | 0.0° |
| N7 | C3 | C2 | H2 | 27.2° | 24.1° |
| C3 | N7 | C11 | H11 | 7.7° | 0.1° |
| O4 | C5 | C6 | H5 | 121.7° | 122.3° |
| O4 | C5 | C6 | C10 | 106.8° | 9.6° |
| O4 | C5 | C1 | H1 | 156.0° | 94.7° |
| C5 | O4 | C3 | H3 | 110.2° | 78.3° |
| O4 | C5 | C6 | H6 | 73.2° | 170.4° |
| C5 | C6 | C10 | H6 | 180.0° | 180.0° |
| C5 | C6 | C10 | C13 | 179.3° | 180.0° |
| C6 | C5 | C1 | H1 | 37.3° | 24.1° |
| C5 | C6 | C10 | H10 | 0.7° | 0.0° |
| C6 | C10 | C13 | H10 | 180.0° | 180.0° |
| C6 | C10 | C13 | N14 | 157.3° | 124.9° |
| C10 | C6 | C5 | H5 | 14.9° | 112.7° |
| C6 | C10 | C13 | H13 | 37.3° | 115.0° |
| C6 | C10 | C13 | H13A | 82.7° | 4.9° |
| N7 | C11 | N12 | H11 | 180.0° | 180.0° |
| N7 | C11 | N12 | C29 | 1.3° | 0.0° |
| C11 | N7 | C28 | C29 | 1.1° | 0.4° |
| C11 | N7 | C28 | N33 | 178.1° | 179.7° |
| C11 | N7 | C3 | H3 | 173.4° | 142.7° |
| C28 | N7 | C11 | N12 | 1.6° | 0.3° |
| N7 | C28 | C29 | N12 | 0.4° | 0.4° |
| N7 | C28 | C29 | N33 | 177.4° | 179.9° |
| N7 | C28 | C29 | C30 | 178.9° | 179.9° |
| N7 | C28 | N33 | C32 | 177.4° | 179.2° |
| C28 | N7 | C3 | H3 | 13.9° | 37.6° |
| C28 | N7 | C11 | H11 | 178.4° | 179.8° |
| C10 | C13 | N14 | H13 | 120.0° | 120.1° |
| C10 | C13 | N14 | H13A | 120.0° | 120.0° |
| C10 | C13 | N14 | C15 | 149.4° | 180.0° |
| C13 | C10 | C6 | H6 | 0.7° | 0.0° |
| C10 | C13 | H13 | H13A | 118.4° | 119.9° |
| C10 | C13 | N14 | HN14 | 30.6° | 0.1° |
| C11 | N12 | C29 | C28 | 0.6° | 0.2° |
| C11 | N12 | C29 | C30 | 179.7° | 179.9° |
| N12 | C29 | C28 | C30 | 179.2° | 179.7° |
| N12 | C29 | C28 | N33 | 177.8° | 179.7° |
| N12 | C29 | C30 | N31 | 177.6° | 179.9° |
| C29 | N12 | C11 | H11 | 178.6° | 180.0° |
| N12 | C29 | C30 | H30 | 2.3° | 0.1° |
| C13 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 176.3° | 180.0° |
| C13 | N14 | C15 | O25 | 4.7° | 0.1° |
| N14 | C13 | C10 | H10 | 22.7° | 55.0° |
| N14 | C13 | H13 | H13A | 118.4° | 120.0° |
| N14 | C15 | C16 | O25 | 179.0° | 180.0° |
| N14 | C15 | C16 | C17 | 10.6° | 179.9° |
| N14 | C15 | C16 | C21 | 165.1° | 0.3° |
| C15 | N14 | C13 | H13 | 29.4° | 59.9° |
| C15 | N14 | C13 | H13A | 90.6° | 60.0° |
| C15 | C16 | C17 | C21 | 175.6° | 179.7° |
| C15 | C16 | C17 | C18 | 178.2° | 180.0° |
| C15 | C16 | C17 | O23 | 5.7° | 0.1° |
| C15 | C16 | C21 | C20 | 177.8° | 179.8° |
| C16 | C15 | N14 | HN14 | 3.7° | 0.0° |
| C15 | C16 | C21 | H21 | 2.2° | 0.0° |
| O25 | C15 | C16 | C17 | 168.4° | 0.0° |
| O25 | C15 | C16 | C21 | 15.9° | 179.7° |
| O25 | C15 | N14 | HN14 | 175.3° | 180.0° |
| C16 | C17 | C18 | O23 | 176.4° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | O24 | 179.3° | 180.0° |
| C17 | C16 | C21 | C20 | 2.1° | 0.6° |
| C17 | C16 | C21 | H21 | 177.9° | 179.6° |
| C16 | C17 | O23 | HO23 | 180.0° | 90.0° |
| C21 | C16 | C17 | C18 | 2.5° | 0.4° |
| C21 | C16 | C17 | O23 | 178.7° | 179.7° |
| C16 | C21 | C20 | C19 | 0.6° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C16 | C21 | C20 | N22 | 177.8° | 179.7° |
| C17 | C18 | C19 | O24 | 179.1° | 179.9° |
| C17 | C18 | C19 | C20 | 2.4° | 0.1° |
| C17 | C18 | C19 | H19 | 177.6° | 180.0° |
| C18 | C17 | O23 | HO23 | 4.0° | 90.1° |
| C17 | C18 | O24 | HO24 | 180.0° | 90.0° |
| O23 | C17 | C18 | C19 | 176.6° | 180.0° |
| O23 | C17 | C18 | O24 | 4.3° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.8° | 0.3° |
| C18 | C19 | C20 | N22 | 179.9° | 179.9° |
| C19 | C18 | O24 | HO24 | 0.8° | 90.0° |
| O24 | C18 | C19 | C20 | 176.7° | 180.0° |
| O24 | C18 | C19 | H19 | 3.3° | 0.1° |
| C19 | C20 | C21 | N22 | 177.2° | 179.8° |
| C19 | C20 | N22 | O26 | 8.7° | 0.0° |
| C19 | C20 | N22 | O27 | 174.7° | 180.0° |
| C19 | C20 | C21 | H21 | 179.4° | 179.7° |
| C21 | C20 | N22 | O26 | 168.6° | 179.8° |
| C21 | C20 | N22 | O27 | 8.0° | 0.2° |
| C21 | C20 | C19 | H19 | 177.2° | 179.8° |
| C20 | N22 | O26 | O27 | 176.2° | 180.0° |
| N22 | C20 | C19 | H19 | 0.1° | 0.0° |
| N22 | C20 | C21 | H21 | 2.1° | 0.1° |
| C28 | C29 | C30 | N31 | 1.4° | 0.3° |
| C29 | C28 | N33 | C32 | 0.8° | 0.7° |
| C28 | C29 | C30 | H30 | 178.7° | 179.8° |
| N33 | C28 | C29 | C30 | 1.5° | 0.1° |
| C28 | N33 | C32 | N31 | 0.0° | 1.0° |
| C28 | N33 | C32 | H32 | 180.0° | 179.6° |
| C29 | C30 | N31 | H30 | 180.0° | 180.0° |
| C29 | C30 | N31 | C32 | 0.6° | 0.0° |
| C30 | N31 | C32 | N33 | 0.1° | 0.7° |
| C30 | N31 | C32 | H32 | 179.9° | 180.0° |
| N31 | C32 | N33 | H32 | 180.0° | 179.3° |
| C32 | N31 | C30 | H30 | 179.4° | 179.9° |
| H1 | C1 | C2 | H2 | 40.7° | 0.0° |
| H1 | C1 | C5 | H5 | 82.7° | 146.5° |
| H1 | C1 | O8 | HO8 | 53.8° | 57.4° |
| H2 | C2 | C3 | H3 | 147.7° | 146.5° |
| H2 | C2 | O9 | HO9 | 61.5° | 61.3° |
| H5 | C5 | C6 | H6 | 165.1° | 67.3° |
| H6 | C6 | C10 | H10 | 179.3° | 180.0° |
| H10 | C10 | C13 | H13 | 142.7° | 65.1° |
| H10 | C10 | C13 | H13A | 97.3° | 175.0° |
| H13 | C13 | N14 | HN14 | 150.6° | 120.0° |
| H13A | C13 | N14 | HN14 | 89.4° | 120.0° |
