ZXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C1 | doub | 1.48Å | 1.48Å | |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O2 | sing | 1.29Å | 1.29Å | |
| C1 | O1 | sing | 1.32Å | 1.32Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | RU2 | sing | 2.03Å | 2.03Å | |
| O1 | RU1 | sing | 2.03Å | 2.03Å | |
| C15 | N2 | sing | 1.41Å | 1.41Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.45Å | 1.45Å | |
| C8 | C13 | doub | 1.43Å | 1.43Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.33Å | |
| C7 | N1 | sing | 1.31Å | 1.31Å | |
| N2 | RU2 | sing | 2.04Å | 2.04Å | |
| N1 | RU1 | sing | 2.04Å | 2.04Å | |
| C12 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| RU2 | RU1 | sing | 2.29Å | 2.29Å | |
| RU2 | O4 | sing | 2.06Å | 2.06Å | |
| RU2 | O6 | sing | 2.02Å | 2.02Å | |
| RU1 | O3 | sing | 2.04Å | 2.04Å | |
| RU1 | O5 | sing | 2.03Å | 2.03Å | |
| O4 | C3 | sing | 1.29Å | 1.29Å | |
| O3 | C3 | sing | 1.31Å | 1.31Å | |
| C3 | O9 | doub | 1.24Å | 1.24Å | |
| O6 | C5 | sing | 1.28Å | 1.28Å | |
| O5 | C5 | sing | 1.32Å | 1.32Å | |
| C5 | H1 | sing | 1.10Å | 1.10Å | |
| C5 | H2 | sing | 1.10Å | 1.10Å | |
| C7 | H3 | sing | 1.10Å | 1.10Å | |
| C7 | H4 | sing | 1.10Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C1 | O2 | 117.3° | 117.3° |
| O8 | C1 | O1 | 114.7° | 114.7° |
| C9 | C10 | C11 | 122.3° | 122.3° |
| C10 | C9 | C8 | 118.8° | 118.8° |
| C10 | C9 | H6 | 120.6° | 120.6° |
| C9 | C10 | H7 | 118.8° | 118.8° |
| C10 | C11 | C12 | 119.7° | 119.7° |
| C11 | C10 | H7 | 118.9° | 118.9° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| C16 | C17 | C18 | 123.7° | 123.7° |
| C17 | C16 | C15 | 119.0° | 119.0° |
| C17 | C16 | H9 | 120.5° | 120.5° |
| C16 | C17 | H10 | 118.1° | 118.1° |
| C17 | C18 | C19 | 119.2° | 119.2° |
| C18 | C17 | H10 | 118.1° | 118.1° |
| C17 | C18 | H13 | 120.4° | 120.4° |
| C9 | C8 | N1 | 120.9° | 120.9° |
| C9 | C8 | C13 | 119.9° | 119.9° |
| C8 | C9 | H6 | 120.6° | 120.6° |
| C16 | C15 | N2 | 122.1° | 122.1° |
| C16 | C15 | C20 | 117.8° | 117.8° |
| C15 | C16 | H9 | 120.5° | 120.5° |
| C18 | C19 | C20 | 117.5° | 117.5° |
| C19 | C18 | H13 | 120.4° | 120.4° |
| C18 | C19 | H14 | 121.3° | 121.3° |
| O2 | C1 | O1 | 127.9° | 127.9° |
| C1 | O2 | RU2 | 116.7° | 116.7° |
| C1 | O1 | RU1 | 113.8° | 113.8° |
| C11 | C12 | C13 | 118.7° | 118.7° |
| C12 | C11 | H11 | 120.2° | 120.2° |
| C11 | C12 | H12 | 120.6° | 120.6° |
| O2 | RU2 | N2 | 90.8° | 90.8° |
| O2 | RU2 | RU1 | 89.6° | 89.6° |
| O2 | RU2 | O4 | 91.2° | 91.2° |
| O2 | RU2 | O6 | 178.4° | 178.4° |
| O1 | RU1 | N1 | 92.9° | 92.9° |
| O1 | RU1 | RU2 | 92.0° | 92.0° |
| O1 | RU1 | O3 | 90.1° | 90.1° |
| O1 | RU1 | O5 | 177.5° | 177.5° |
| N2 | C15 | C20 | 120.1° | 120.1° |
| C15 | N2 | C7 | 117.5° | 117.5° |
| C15 | N2 | RU2 | 124.4° | 124.4° |
| C15 | C20 | C19 | 122.7° | 122.7° |
| C15 | C20 | H5 | 118.7° | 118.6° |
| C19 | C20 | H5 | 118.6° | 118.6° |
| C20 | C19 | H14 | 121.3° | 121.3° |
| N1 | C8 | C13 | 119.1° | 119.1° |
| C8 | N1 | C7 | 117.0° | 117.0° |
| C8 | N1 | RU1 | 122.3° | 122.3° |
| C8 | C13 | C12 | 120.5° | 120.5° |
| C8 | C13 | H8 | 119.7° | 119.7° |
| N2 | C7 | N1 | 121.4° | 121.4° |
| C7 | N2 | RU2 | 118.1° | 118.1° |
| N2 | C7 | H3 | 106.4° | 106.4° |
| N2 | C7 | H4 | 106.4° | 106.4° |
| C7 | N1 | RU1 | 120.1° | 120.1° |
| N1 | C7 | H3 | 106.4° | 106.4° |
| N1 | C7 | H4 | 106.4° | 106.4° |
| N2 | RU2 | RU1 | 91.0° | 91.0° |
| N2 | RU2 | O4 | 178.0° | 178.0° |
| N2 | RU2 | O6 | 89.6° | 89.6° |
| N1 | RU1 | RU2 | 89.4° | 89.4° |
| N1 | RU1 | O3 | 177.0° | 177.0° |
| N1 | RU1 | O5 | 88.8° | 88.8° |
| C12 | C13 | H8 | 119.7° | 119.7° |
| C13 | C12 | H12 | 120.6° | 120.6° |
| RU1 | RU2 | O4 | 89.3° | 89.3° |
| RU1 | RU2 | O6 | 88.9° | 88.9° |
| RU2 | RU1 | O3 | 90.9° | 90.9° |
| RU2 | RU1 | O5 | 89.8° | 89.8° |
| O4 | RU2 | O6 | 88.5° | 88.5° |
| RU2 | O4 | C3 | 118.5° | 118.5° |
| RU2 | O6 | C5 | 120.6° | 120.6° |
| O3 | RU1 | O5 | 88.1° | 88.1° |
| RU1 | O3 | C3 | 117.3° | 117.3° |
| RU1 | O5 | C5 | 118.6° | 118.6° |
| O4 | C3 | O3 | 123.7° | 123.7° |
| O4 | C3 | O9 | 123.9° | 123.9° |
| O3 | C3 | O9 | 112.3° | 112.3° |
| O6 | C5 | O5 | 118.9° | 118.9° |
| O6 | C5 | H1 | 107.1° | 107.1° |
| O6 | C5 | H2 | 107.1° | 107.1° |
| O5 | C5 | H1 | 107.0° | 107.0° |
| O5 | C5 | H2 | 107.0° | 107.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C1 | O2 | O1 | 179.9° | 179.9° |
| O8 | C1 | O2 | RU2 | 179.4° | 179.4° |
| O8 | C1 | O1 | RU1 | 179.1° | 179.1° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | N1 | 179.2° | 179.2° |
| C10 | C9 | C8 | C13 | 0.7° | 0.7° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C10 | C9 | H6 | 179.4° | 179.4° |
| C10 | C11 | C12 | H12 | 179.7° | 179.7° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.9° | 1.9° |
| C17 | C16 | C15 | N2 | 178.8° | 178.8° |
| C17 | C16 | C15 | C20 | 0.1° | 0.1° |
| C16 | C17 | C18 | H13 | 178.1° | 178.1° |
| C18 | C17 | C16 | C15 | 1.4° | 1.4° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.9° |
| C18 | C17 | C16 | H9 | 178.6° | 178.6° |
| C17 | C18 | C19 | H14 | 179.1° | 179.1° |
| C9 | C8 | N1 | C13 | 178.5° | 178.5° |
| C9 | C8 | N1 | C7 | 61.9° | 61.9° |
| C9 | C8 | N1 | RU1 | 108.9° | 108.9° |
| C9 | C8 | C13 | C12 | 0.3° | 0.3° |
| C8 | C9 | C10 | H7 | 179.5° | 179.5° |
| C9 | C8 | C13 | H8 | 179.7° | 179.6° |
| C16 | C15 | N2 | C20 | 178.8° | 178.8° |
| C16 | C15 | C20 | C19 | 0.8° | 0.8° |
| C16 | C15 | N2 | C7 | 121.9° | 121.9° |
| C16 | C15 | N2 | RU2 | 59.1° | 59.1° |
| C16 | C15 | C20 | H5 | 179.2° | 179.3° |
| C15 | C16 | C17 | H10 | 178.6° | 178.6° |
| C18 | C19 | C20 | C15 | 0.3° | 0.3° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | H5 | 179.7° | 179.7° |
| C19 | C18 | C17 | H10 | 178.1° | 178.1° |
| O2 | C1 | O1 | RU1 | 1.0° | 1.0° |
| C1 | O2 | RU2 | N2 | 92.4° | 92.4° |
| C1 | O2 | RU2 | RU1 | 1.4° | 1.4° |
| C1 | O2 | RU2 | O4 | 87.9° | 87.9° |
| C1 | O2 | RU2 | O6 | 10.4° | 10.4° |
| O1 | C1 | O2 | RU2 | 0.5° | 0.5° |
| C1 | O1 | RU1 | N1 | 87.8° | 87.8° |
| C1 | O1 | RU1 | RU2 | 1.6° | 1.6° |
| C1 | O1 | RU1 | O3 | 92.6° | 92.6° |
| C1 | O1 | RU1 | O5 | 137.0° | 137.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.9° | 179.9° |
| C11 | C12 | C13 | H8 | 179.8° | 179.9° |
| O2 | RU2 | RU1 | O1 | 1.4° | 1.4° |
| O2 | RU2 | N2 | C15 | 89.0° | 89.0° |
| O2 | RU2 | N2 | C7 | 91.9° | 91.9° |
| O2 | RU2 | N2 | RU1 | 89.6° | 89.6° |
| O2 | RU2 | N2 | O4 | 171.8° | 171.8° |
| O2 | RU2 | N2 | O6 | 178.5° | 178.5° |
| O2 | RU2 | RU1 | N1 | 91.5° | 91.5° |
| O2 | RU2 | RU1 | O4 | 91.2° | 91.2° |
| O2 | RU2 | RU1 | O6 | 179.7° | 179.7° |
| O2 | RU2 | O4 | O6 | 178.5° | 178.5° |
| O2 | RU2 | RU1 | O3 | 91.5° | 91.5° |
| O2 | RU2 | RU1 | O5 | 179.6° | 179.6° |
| O2 | RU2 | O4 | C3 | 87.6° | 87.6° |
| O2 | RU2 | O6 | C5 | 22.3° | 22.3° |
| O1 | RU1 | N1 | C8 | 77.9° | 77.9° |
| O1 | RU1 | N1 | C7 | 92.5° | 92.5° |
| O1 | RU1 | RU2 | N2 | 92.1° | 92.1° |
| O1 | RU1 | N1 | RU2 | 92.0° | 92.0° |
| O1 | RU1 | N1 | O3 | 171.8° | 171.8° |
| O1 | RU1 | N1 | O5 | 178.2° | 178.2° |
| O1 | RU1 | RU2 | O3 | 90.1° | 90.1° |
| O1 | RU1 | RU2 | O5 | 178.2° | 178.2° |
| O1 | RU1 | RU2 | O4 | 89.8° | 89.8° |
| O1 | RU1 | RU2 | O6 | 178.3° | 178.3° |
| O1 | RU1 | O3 | O5 | 178.2° | 178.2° |
| O1 | RU1 | O3 | C3 | 89.4° | 89.4° |
| O1 | RU1 | O5 | C5 | 145.6° | 145.6° |
| N2 | C15 | C20 | C19 | 179.6° | 179.6° |
| C15 | N2 | C7 | RU2 | 179.1° | 179.1° |
| C15 | N2 | C7 | N1 | 177.5° | 177.5° |
| C15 | N2 | RU2 | RU1 | 178.6° | 178.6° |
| C15 | N2 | RU2 | O4 | 82.8° | 82.8° |
| C15 | N2 | RU2 | O6 | 92.5° | 92.5° |
| C15 | N2 | C7 | H3 | 55.8° | 55.8° |
| C15 | N2 | C7 | H4 | 60.9° | 60.9° |
| N2 | C15 | C20 | H5 | 0.4° | 0.4° |
| N2 | C15 | C16 | H9 | 1.2° | 1.2° |
| C15 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C15 | N2 | C7 | 56.9° | 56.9° |
| C20 | C15 | N2 | RU2 | 122.1° | 122.1° |
| C20 | C15 | C16 | H9 | 179.9° | 179.9° |
| C15 | C20 | C19 | H14 | 179.7° | 179.7° |
| C20 | C19 | C18 | H13 | 179.1° | 179.1° |
| C8 | N1 | C7 | N2 | 168.4° | 168.4° |
| C8 | N1 | C7 | RU1 | 171.0° | 171.0° |
| N1 | C8 | C13 | C12 | 178.8° | 178.8° |
| C8 | N1 | RU1 | RU2 | 169.9° | 169.9° |
| C8 | N1 | RU1 | O3 | 93.9° | 93.9° |
| C8 | N1 | RU1 | O5 | 100.3° | 100.3° |
| C8 | N1 | C7 | H3 | 46.7° | 46.7° |
| C8 | N1 | C7 | H4 | 69.9° | 69.9° |
| N1 | C8 | C9 | H6 | 0.8° | 0.8° |
| N1 | C8 | C13 | H8 | 1.2° | 1.1° |
| C13 | C8 | N1 | C7 | 116.6° | 116.6° |
| C13 | C8 | N1 | RU1 | 72.6° | 72.6° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C8 | C9 | H6 | 179.3° | 179.3° |
| C8 | C13 | C12 | H12 | 179.8° | 179.8° |
| N2 | C7 | N1 | H3 | 121.7° | 121.7° |
| N2 | C7 | N1 | H4 | 121.7° | 121.7° |
| N2 | C7 | N1 | RU1 | 2.6° | 2.6° |
| C7 | N2 | RU2 | RU1 | 2.3° | 2.3° |
| C7 | N2 | RU2 | O4 | 96.2° | 96.2° |
| C7 | N2 | RU2 | O6 | 86.5° | 86.5° |
| N2 | C7 | H3 | H4 | 114.6° | 114.6° |
| N1 | C7 | N2 | RU2 | 3.4° | 3.4° |
| C7 | N1 | RU1 | RU2 | 0.6° | 0.6° |
| C7 | N1 | RU1 | O3 | 95.6° | 95.6° |
| C7 | N1 | RU1 | O5 | 89.2° | 89.2° |
| N1 | C7 | H3 | H4 | 114.6° | 114.6° |
| N2 | RU2 | RU1 | N1 | 0.8° | 0.8° |
| N2 | RU2 | RU1 | O4 | 178.1° | 178.1° |
| N2 | RU2 | RU1 | O6 | 89.6° | 89.6° |
| N2 | RU2 | O4 | O6 | 9.7° | 9.7° |
| N2 | RU2 | RU1 | O3 | 177.8° | 177.8° |
| N2 | RU2 | RU1 | O5 | 89.6° | 89.6° |
| N2 | RU2 | O4 | C3 | 100.5° | 100.5° |
| N2 | RU2 | O6 | C5 | 80.5° | 80.5° |
| RU2 | N2 | C7 | H3 | 125.1° | 125.1° |
| RU2 | N2 | C7 | H4 | 118.3° | 118.3° |
| N1 | RU1 | RU2 | O3 | 177.0° | 177.0° |
| N1 | RU1 | RU2 | O5 | 88.8° | 88.8° |
| N1 | RU1 | RU2 | O4 | 177.3° | 177.3° |
| N1 | RU1 | RU2 | O6 | 88.8° | 88.8° |
| N1 | RU1 | O3 | O5 | 6.4° | 6.4° |
| N1 | RU1 | O3 | C3 | 98.7° | 98.7° |
| N1 | RU1 | O5 | C5 | 79.2° | 79.2° |
| RU1 | N1 | C7 | H3 | 124.2° | 124.2° |
| RU1 | N1 | C7 | H4 | 119.1° | 119.1° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| RU1 | RU2 | O4 | O6 | 88.9° | 88.9° |
| RU2 | RU1 | O3 | O5 | 89.8° | 89.8° |
| RU1 | RU2 | O4 | C3 | 1.9° | 1.9° |
| RU2 | RU1 | O3 | C3 | 2.6° | 2.6° |
| RU1 | RU2 | O6 | C5 | 10.4° | 10.4° |
| RU2 | RU1 | O5 | C5 | 10.1° | 10.1° |
| O4 | RU2 | RU1 | O3 | 0.3° | 0.3° |
| O4 | RU2 | RU1 | O5 | 88.4° | 88.4° |
| RU2 | O4 | C3 | O3 | 4.6° | 4.6° |
| RU2 | O4 | C3 | O9 | 175.6° | 175.6° |
| O4 | RU2 | O6 | C5 | 99.8° | 99.8° |
| O6 | RU2 | RU1 | O3 | 88.2° | 88.2° |
| O6 | RU2 | RU1 | O5 | 0.1° | 0.1° |
| O6 | RU2 | O4 | C3 | 90.8° | 90.8° |
| RU2 | O6 | C5 | O5 | 20.8° | 20.8° |
| RU2 | O6 | C5 | H1 | 100.6° | 100.6° |
| RU2 | O6 | C5 | H2 | 142.1° | 142.1° |
| RU1 | O3 | C3 | O4 | 4.9° | 4.9° |
| RU1 | O3 | C3 | O9 | 175.3° | 175.3° |
| O3 | RU1 | O5 | C5 | 101.1° | 101.1° |
| O5 | RU1 | O3 | C3 | 92.3° | 92.3° |
| RU1 | O5 | C5 | O6 | 20.4° | 20.4° |
| RU1 | O5 | C5 | H1 | 100.9° | 100.9° |
| RU1 | O5 | C5 | H2 | 141.7° | 141.7° |
| O4 | C3 | O3 | O9 | 179.8° | 179.8° |
| O6 | C5 | O5 | H1 | 121.4° | 121.4° |
| O6 | C5 | O5 | H2 | 121.3° | 121.3° |
| O6 | C5 | H1 | H2 | 115.7° | 115.7° |
| O5 | C5 | H1 | H2 | 115.7° | 115.7° |
| H5 | C20 | C19 | H14 | 0.3° | 0.3° |
| H6 | C9 | C10 | H7 | 0.6° | 0.6° |
| H7 | C10 | C11 | H11 | 0.0° | 0.0° |
| H8 | C13 | C12 | H12 | 0.2° | 0.1° |
| H9 | C16 | C17 | H10 | 1.4° | 1.4° |
| H10 | C17 | C18 | H13 | 1.9° | 1.9° |
| H11 | C11 | C12 | H12 | 0.3° | 0.3° |
| H13 | C18 | C19 | H14 | 0.9° | 0.9° |
