EGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C8 | doub | 1.22Å | 1.22Å | |
| C3 | N15 | sing | 1.47Å | 1.44Å | |
| C8 | O7 | sing | 1.35Å | 1.36Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| O16 | C17 | doub | 1.22Å | 1.23Å | |
| N15 | C14 | sing | 1.39Å | 1.42Å | |
| N15 | C17 | sing | 1.35Å | 1.40Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C21 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| CL2 | C20 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | F5 | sing | 1.35Å | 1.34Å | |
| C12 | CL4 | sing | 1.74Å | 1.73Å | |
| C21 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.38Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.73Å | Aromatic |
| N22 | C23 | doub | 1.29Å | 1.31Å | Aromatic |
| S19 | C23 | sing | 1.76Å | 1.74Å | Aromatic |
| C23 | N25 | sing | 1.38Å | 1.35Å | |
| N25 | C26 | sing | 1.48Å | 1.46Å | |
| N25 | C24 | sing | 1.48Å | 1.44Å | |
| C26 | C28 | sing | 1.51Å | 1.47Å | |
| C24 | C29 | sing | 1.51Å | 1.45Å | |
| C28 | C29 | doub | 1.38Å | 1.36Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.37Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C1 | sing | 1.43Å | 1.41Å | |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| C32 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C8 | O7 | 127.8° | 120.0° |
| O6 | C8 | C9 | 121.5° | 120.0° |
| C3 | N15 | C14 | 119.8° | 120.1° |
| C3 | N15 | C17 | 119.0° | 119.9° |
| N15 | C3 | H8 | 109.5° | 109.5° |
| N15 | C3 | H9 | 109.5° | 109.5° |
| N15 | C3 | H10 | 109.5° | 109.4° |
| O7 | C8 | C9 | 110.7° | 120.0° |
| C8 | O7 | H14 | 109.5° | 117.0° |
| C8 | C9 | C14 | 121.1° | 120.2° |
| C8 | C9 | C10 | 116.5° | 120.2° |
| O16 | C17 | N15 | 123.1° | 120.0° |
| O16 | C17 | C21 | 120.5° | 120.0° |
| C14 | N15 | C17 | 120.7° | 120.0° |
| N15 | C14 | C9 | 120.8° | 120.1° |
| N15 | C14 | C13 | 119.9° | 120.1° |
| N15 | C17 | C21 | 116.4° | 120.0° |
| C14 | C9 | C10 | 122.4° | 119.6° |
| C9 | C14 | C13 | 119.2° | 119.7° |
| C9 | C10 | C11 | 117.4° | 119.9° |
| C9 | C10 | H3 | 121.3° | 120.0° |
| C14 | C13 | C12 | 118.8° | 120.1° |
| C14 | C13 | H5 | 120.6° | 120.0° |
| C10 | C11 | C12 | 121.5° | 120.3° |
| C10 | C11 | F5 | 118.3° | 119.9° |
| C11 | C10 | H3 | 121.3° | 120.1° |
| C17 | C21 | C20 | 125.5° | 122.5° |
| C17 | C21 | N22 | 122.5° | 122.5° |
| C13 | C12 | C11 | 120.6° | 120.4° |
| C13 | C12 | CL4 | 120.0° | 119.8° |
| C12 | C13 | H5 | 120.6° | 120.0° |
| CL2 | C20 | C21 | 126.8° | 125.9° |
| CL2 | C20 | S19 | 120.8° | 125.9° |
| C12 | C11 | F5 | 120.2° | 119.8° |
| C11 | C12 | CL4 | 119.4° | 119.8° |
| C20 | C21 | N22 | 112.0° | 115.0° |
| C21 | C20 | S19 | 112.4° | 108.3° |
| C21 | N22 | C23 | 112.5° | 116.9° |
| C20 | S19 | C23 | 87.8° | 90.2° |
| N22 | C23 | S19 | 115.3° | 109.7° |
| N22 | C23 | N25 | 120.0° | 125.2° |
| S19 | C23 | N25 | 124.7° | 125.2° |
| C23 | N25 | C26 | 122.5° | 111.0° |
| C23 | N25 | C24 | 117.6° | 111.0° |
| C26 | N25 | C24 | 114.1° | 103.9° |
| N25 | C26 | C28 | 101.1° | 105.7° |
| N25 | C26 | H6 | 111.5° | 110.2° |
| N25 | C26 | H15 | 111.6° | 110.3° |
| N25 | C24 | C29 | 101.0° | 105.7° |
| N25 | C24 | H7 | 111.5° | 110.2° |
| N25 | C24 | H16 | 111.5° | 110.3° |
| C26 | C28 | C29 | 110.1° | 108.2° |
| C26 | C28 | C27 | 129.5° | 131.7° |
| C28 | C26 | H6 | 111.5° | 110.2° |
| C28 | C26 | H15 | 111.5° | 110.2° |
| C24 | C29 | C28 | 112.8° | 108.3° |
| C24 | C29 | C30 | 123.8° | 131.7° |
| C29 | C24 | H7 | 111.5° | 110.2° |
| C29 | C24 | H16 | 111.5° | 110.2° |
| C29 | C28 | C27 | 120.4° | 120.1° |
| C28 | C29 | C30 | 123.5° | 120.0° |
| C28 | C27 | C32 | 117.4° | 120.1° |
| C28 | C27 | H1 | 121.3° | 120.0° |
| C29 | C30 | C31 | 117.0° | 120.0° |
| C29 | C30 | H4 | 121.5° | 119.9° |
| C27 | C32 | C31 | 121.0° | 120.0° |
| C32 | C27 | H1 | 121.3° | 120.0° |
| C27 | C32 | H2 | 119.5° | 120.0° |
| C30 | C31 | C32 | 120.7° | 119.9° |
| C30 | C31 | O2 | 111.5° | 120.0° |
| C31 | C30 | H4 | 121.5° | 120.1° |
| C32 | C31 | O2 | 127.8° | 120.1° |
| C31 | C32 | H2 | 119.5° | 120.1° |
| C31 | O2 | C1 | 107.5° | 117.0° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| H6 | C26 | H15 | 109.5° | 110.2° |
| H7 | C24 | H16 | 109.5° | 110.2° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H10 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C8 | O7 | C9 | 178.3° | 179.9° |
| O6 | C8 | C9 | C14 | 54.3° | 0.0° |
| O6 | C8 | C9 | C10 | 125.7° | 180.0° |
| O6 | C8 | O7 | H14 | 0.0° | 0.1° |
| C3 | N15 | C17 | O16 | 30.3° | 5.1° |
| C3 | N15 | C14 | C17 | 172.4° | 180.0° |
| C3 | N15 | C14 | C9 | 127.3° | 90.0° |
| C3 | N15 | C14 | C13 | 54.7° | 90.0° |
| C3 | N15 | C17 | C21 | 152.3° | 174.9° |
| N15 | C3 | H8 | H9 | 120.0° | 120.1° |
| N15 | C3 | H8 | H10 | 120.0° | 119.9° |
| N15 | C3 | H9 | H10 | 120.0° | 119.9° |
| O7 | C8 | C9 | C14 | 124.1° | 179.9° |
| O7 | C8 | C9 | C10 | 55.9° | 0.0° |
| C8 | C9 | C14 | N15 | 1.4° | 0.0° |
| C8 | C9 | C14 | C10 | 180.0° | 180.0° |
| C8 | C9 | C14 | C13 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H3 | 0.3° | 0.3° |
| C9 | C8 | O7 | H14 | 178.3° | 180.0° |
| O16 | C17 | N15 | C14 | 157.3° | 174.8° |
| O16 | C17 | N15 | C21 | 177.4° | 179.9° |
| O16 | C17 | C21 | C20 | 21.8° | 5.5° |
| O16 | C17 | C21 | N22 | 159.4° | 174.8° |
| N15 | C14 | C9 | C13 | 178.0° | 180.0° |
| N15 | C14 | C9 | C10 | 178.6° | 180.0° |
| C14 | N15 | C17 | C21 | 20.1° | 5.1° |
| N15 | C14 | C13 | C12 | 178.6° | 179.7° |
| N15 | C14 | C13 | H5 | 1.3° | 0.3° |
| C14 | N15 | C3 | H8 | 180.0° | 95.0° |
| C14 | N15 | C3 | H9 | 60.0° | 144.9° |
| C14 | N15 | C3 | H10 | 60.0° | 25.0° |
| C17 | N15 | C14 | C9 | 60.3° | 90.0° |
| C17 | N15 | C14 | C13 | 117.7° | 90.0° |
| N15 | C17 | C21 | C20 | 155.6° | 174.5° |
| N15 | C17 | C21 | N22 | 23.1° | 5.2° |
| C17 | N15 | C3 | H8 | 7.5° | 85.0° |
| C17 | N15 | C3 | H9 | 127.5° | 35.1° |
| C17 | N15 | C3 | H10 | 112.5° | 155.1° |
| C14 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C14 | C13 | C12 | 0.7° | 0.3° |
| C14 | C9 | C10 | H3 | 179.7° | 179.7° |
| C9 | C14 | C13 | H5 | 179.3° | 179.7° |
| C10 | C9 | C14 | C13 | 0.6° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | F5 | 179.7° | 179.7° |
| C14 | C13 | C12 | H5 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.4° | 0.6° |
| C14 | C13 | C12 | CL4 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C11 | C12 | F5 | 179.7° | 180.0° |
| C10 | C11 | C12 | CL4 | 179.5° | 180.0° |
| C17 | C21 | C20 | CL2 | 1.5° | 0.2° |
| C17 | C21 | C20 | N22 | 178.8° | 179.7° |
| C17 | C21 | C20 | S19 | 179.5° | 179.7° |
| C17 | C21 | N22 | C23 | 179.5° | 179.7° |
| C13 | C12 | C11 | CL4 | 179.4° | 179.4° |
| C13 | C12 | C11 | F5 | 179.6° | 179.4° |
| CL2 | C20 | C21 | S19 | 179.0° | 179.9° |
| CL2 | C20 | C21 | N22 | 179.7° | 180.0° |
| CL2 | C20 | S19 | C23 | 179.5° | 180.0° |
| C12 | C11 | C10 | H3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H5 | 179.6° | 180.0° |
| F5 | C11 | C12 | CL4 | 0.2° | 0.0° |
| F5 | C11 | C10 | H3 | 0.3° | 0.1° |
| CL4 | C12 | C13 | H5 | 0.1° | 0.6° |
| C20 | C21 | N22 | C23 | 0.6° | 0.0° |
| C21 | C20 | S19 | C23 | 0.4° | 0.1° |
| N22 | C21 | C20 | S19 | 0.7° | 0.1° |
| C21 | N22 | C23 | S19 | 0.3° | 0.0° |
| C21 | N22 | C23 | N25 | 178.3° | 179.9° |
| C20 | S19 | C23 | N22 | 0.1° | 0.0° |
| C20 | S19 | C23 | N25 | 177.8° | 179.9° |
| N22 | C23 | S19 | N25 | 177.9° | 179.9° |
| N22 | C23 | N25 | C26 | 25.3° | 59.9° |
| N22 | C23 | N25 | C24 | 176.8° | 174.9° |
| S19 | C23 | N25 | C26 | 156.9° | 120.2° |
| S19 | C23 | N25 | C24 | 5.5° | 5.3° |
| C23 | N25 | C26 | C24 | 152.4° | 119.4° |
| C23 | N25 | C26 | C28 | 162.5° | 147.0° |
| C23 | N25 | C24 | C29 | 163.8° | 147.0° |
| C23 | N25 | C26 | H6 | 43.8° | 93.9° |
| C23 | N25 | C24 | H7 | 77.6° | 27.9° |
| C23 | N25 | C26 | H15 | 78.9° | 27.9° |
| C23 | N25 | C24 | H16 | 45.2° | 94.0° |
| N25 | C26 | C28 | H6 | 118.6° | 119.1° |
| N25 | C26 | C28 | H15 | 118.7° | 119.1° |
| C26 | N25 | C24 | C29 | 10.0° | 27.6° |
| N25 | C26 | C28 | C29 | 5.9° | 17.5° |
| N25 | C26 | C28 | C27 | 174.6° | 162.5° |
| N25 | C26 | H6 | H15 | 123.9° | 121.9° |
| C26 | N25 | C24 | H7 | 128.6° | 91.5° |
| C26 | N25 | C24 | H16 | 108.6° | 146.7° |
| C24 | N25 | C26 | C28 | 10.1° | 27.6° |
| N25 | C24 | C29 | H7 | 118.6° | 119.1° |
| N25 | C24 | C29 | H16 | 118.6° | 119.1° |
| N25 | C24 | C29 | C28 | 5.8° | 17.5° |
| N25 | C24 | C29 | C30 | 174.6° | 162.5° |
| C24 | N25 | C26 | H6 | 108.5° | 146.7° |
| N25 | C24 | H7 | H16 | 124.0° | 121.9° |
| C24 | N25 | C26 | H15 | 128.7° | 91.4° |
| C26 | C28 | C29 | C24 | 0.1° | 0.0° |
| C26 | C28 | C29 | C27 | 179.5° | 180.0° |
| C26 | C28 | C29 | C30 | 179.5° | 180.0° |
| C26 | C28 | C27 | C32 | 178.8° | 180.0° |
| C26 | C28 | C27 | H1 | 1.3° | 0.3° |
| C28 | C26 | H6 | H15 | 123.9° | 121.8° |
| C24 | C29 | C28 | C30 | 179.6° | 180.0° |
| C24 | C29 | C28 | C27 | 179.6° | 179.9° |
| C24 | C29 | C30 | C31 | 179.1° | 179.7° |
| C24 | C29 | C30 | H4 | 0.9° | 0.2° |
| C29 | C24 | H7 | H16 | 124.0° | 121.8° |
| C29 | C28 | C27 | C32 | 0.7° | 0.1° |
| C28 | C29 | C30 | C31 | 0.5° | 0.3° |
| C29 | C28 | C27 | H1 | 179.3° | 179.7° |
| C28 | C29 | C30 | H4 | 179.5° | 179.7° |
| C29 | C28 | C26 | H6 | 112.7° | 136.6° |
| C28 | C29 | C24 | H7 | 124.4° | 101.6° |
| C29 | C28 | C26 | H15 | 124.5° | 101.6° |
| C28 | C29 | C24 | H16 | 112.8° | 136.6° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C28 | C27 | C32 | H1 | 180.0° | 179.7° |
| C28 | C27 | C32 | C31 | 0.8° | 0.3° |
| C28 | C27 | C32 | H2 | 179.2° | 179.7° |
| C27 | C28 | C26 | H6 | 66.7° | 43.5° |
| C27 | C28 | C26 | H15 | 56.0° | 78.3° |
| C29 | C30 | C31 | H4 | 180.0° | 179.5° |
| C29 | C30 | C31 | C32 | 0.3° | 0.5° |
| C29 | C30 | C31 | O2 | 180.0° | 180.0° |
| C30 | C29 | C24 | H7 | 56.0° | 78.4° |
| C30 | C29 | C24 | H16 | 66.8° | 43.4° |
| C27 | C32 | C31 | C30 | 0.4° | 0.5° |
| C27 | C32 | C31 | H2 | 180.0° | 180.0° |
| C27 | C32 | C31 | O2 | 179.3° | 180.0° |
| C30 | C31 | C32 | O2 | 179.6° | 179.5° |
| C30 | C31 | O2 | C1 | 165.7° | 179.5° |
| C30 | C31 | C32 | H2 | 179.6° | 179.5° |
| C32 | C31 | O2 | C1 | 13.9° | 0.0° |
| C31 | C32 | C27 | H1 | 179.1° | 180.0° |
| C32 | C31 | C30 | H4 | 179.7° | 180.0° |
| O2 | C31 | C32 | H2 | 0.7° | 0.0° |
| O2 | C31 | C30 | H4 | 0.0° | 0.5° |
| C31 | O2 | C1 | H11 | 180.0° | 60.0° |
| C31 | O2 | C1 | H12 | 60.0° | 180.0° |
| C31 | O2 | C1 | H13 | 60.0° | 60.0° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H13 | 120.0° | 120.0° |
| O2 | C1 | H12 | H13 | 120.0° | 120.1° |
| H1 | C27 | C32 | H2 | 0.8° | 0.0° |
| H8 | C3 | H9 | H10 | 120.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
