ZWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.34Å | Aromatic |
| O4 | RU2 | sing | 2.12Å | 2.07Å | |
| O4 | C3 | sing | 1.24Å | 1.29Å | |
| RU2 | N2 | sing | 2.30Å | 2.04Å | |
| RU2 | RU1 | sing | 2.93Å | 2.27Å | |
| RU2 | O2 | sing | 1.97Å | 2.02Å | |
| C10 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | O3 | doub | 1.23Å | 1.31Å | |
| N2 | C15 | sing | 1.43Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| O3 | RU1 | sing | 2.06Å | 2.07Å | |
| RU1 | N1 | sing | 2.08Å | 2.04Å | |
| RU1 | O1 | sing | 2.18Å | 2.02Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | doub | 1.34Å | 1.32Å | |
| N1 | C8 | sing | 1.43Å | 1.45Å | |
| C18 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| O2 | C1 | sing | 1.27Å | 1.28Å | |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| O1 | C1 | sing | 1.28Å | 1.31Å | |
| C1 | O8 | doub | 1.28Å | 1.47Å | |
| C7 | H1 | sing | 0.94Å | 1.08Å | |
| C3 | H3 | sing | 0.96Å | 1.08Å | |
| C20 | H5 | sing | 0.94Å | 1.08Å | |
| C9 | H6 | sing | 0.94Å | 1.08Å | |
| C10 | H7 | sing | 0.94Å | 1.08Å | |
| C13 | H8 | sing | 0.94Å | 1.08Å | |
| C16 | H9 | sing | 0.94Å | 1.08Å | |
| C17 | H10 | sing | 0.94Å | 1.08Å | |
| C11 | H11 | sing | 0.94Å | 1.08Å | |
| C12 | H12 | sing | 0.94Å | 1.08Å | |
| C18 | H13 | sing | 0.94Å | 1.08Å | |
| C19 | H14 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 118.9° | 120.8° |
| C20 | C19 | C18 | 120.4° | 120.5° |
| C19 | C20 | H5 | 120.5° | 119.2° |
| C20 | C19 | H14 | 119.8° | 119.6° |
| C20 | C15 | N2 | 118.3° | 125.0° |
| C20 | C15 | C16 | 119.1° | 117.9° |
| C15 | C20 | H5 | 120.5° | 120.0° |
| C19 | C18 | C17 | 120.5° | 119.5° |
| C19 | C18 | H13 | 119.8° | 120.2° |
| C18 | C19 | H14 | 119.8° | 119.9° |
| C10 | C9 | C8 | 120.1° | 120.7° |
| C9 | C10 | C11 | 121.5° | 120.6° |
| C10 | C9 | H6 | 120.0° | 119.5° |
| C9 | C10 | H7 | 119.3° | 119.5° |
| C9 | C8 | N1 | 123.3° | 117.2° |
| C9 | C8 | C13 | 119.1° | 118.0° |
| C8 | C9 | H6 | 120.0° | 119.8° |
| RU2 | O4 | C3 | 119.1° | 113.8° |
| O4 | RU2 | N2 | 175.5° | 130.6° |
| O4 | RU2 | RU1 | 90.9° | 60.6° |
| O4 | RU2 | O2 | 83.3° | 104.8° |
| O4 | C3 | O3 | 120.8° | 125.8° |
| O4 | C3 | H3 | 119.6° | 117.1° |
| N2 | RU2 | RU1 | 93.0° | 76.3° |
| N2 | RU2 | O2 | 94.4° | 100.1° |
| RU2 | N2 | C15 | 124.4° | 104.8° |
| RU2 | N2 | C7 | 115.2° | 126.8° |
| RU1 | RU2 | O2 | 90.6° | 93.2° |
| RU2 | RU1 | O3 | 88.8° | 87.4° |
| RU2 | RU1 | N1 | 88.6° | 88.6° |
| RU2 | RU1 | O1 | 90.6° | 64.9° |
| RU2 | O2 | C1 | 115.1° | 101.9° |
| C10 | C11 | C12 | 119.9° | 119.6° |
| C11 | C10 | H7 | 119.3° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.2° |
| C3 | O3 | RU1 | 120.4° | 101.4° |
| O3 | C3 | H3 | 119.6° | 117.1° |
| C15 | N2 | C7 | 119.1° | 127.9° |
| N2 | C15 | C16 | 122.6° | 117.1° |
| N2 | C7 | N1 | 123.3° | 123.8° |
| N2 | C7 | H1 | 118.4° | 118.2° |
| O3 | RU1 | N1 | 176.5° | 107.4° |
| O3 | RU1 | O1 | 88.4° | 120.1° |
| N1 | RU1 | O1 | 89.3° | 122.7° |
| RU1 | N1 | C7 | 119.9° | 120.8° |
| RU1 | N1 | C8 | 121.7° | 108.2° |
| RU1 | O1 | C1 | 115.0° | 114.5° |
| C15 | C16 | C17 | 121.3° | 120.8° |
| C15 | C16 | H9 | 119.3° | 119.8° |
| C7 | N1 | C8 | 118.4° | 129.4° |
| N1 | C7 | H1 | 118.3° | 118.1° |
| N1 | C8 | C13 | 117.5° | 124.8° |
| C18 | C17 | C16 | 119.8° | 120.5° |
| C18 | C17 | H10 | 120.1° | 119.8° |
| C17 | C18 | H13 | 119.8° | 120.3° |
| C8 | C13 | C12 | 121.1° | 120.7° |
| C8 | C13 | H8 | 119.4° | 119.9° |
| C17 | C16 | H9 | 119.3° | 119.4° |
| C16 | C17 | H10 | 120.1° | 119.7° |
| C11 | C12 | C13 | 118.3° | 120.5° |
| C12 | C11 | H11 | 120.1° | 120.2° |
| C11 | C12 | H12 | 120.8° | 119.9° |
| O2 | C1 | O1 | 127.6° | 119.4° |
| O2 | C1 | O8 | 115.3° | 120.3° |
| C12 | C13 | H8 | 119.4° | 119.4° |
| C13 | C12 | H12 | 120.8° | 119.6° |
| O1 | C1 | O8 | 117.1° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H5 | 180.0° | 178.7° |
| C20 | C19 | C18 | H14 | 180.0° | 179.6° |
| C19 | C20 | C15 | N2 | 178.3° | 179.8° |
| C19 | C20 | C15 | C16 | 0.5° | 1.2° |
| C20 | C19 | C18 | C17 | 0.3° | 0.3° |
| C20 | C19 | C18 | H13 | 179.7° | 179.7° |
| C15 | C20 | C19 | C18 | 0.5° | 0.9° |
| C20 | C15 | N2 | RU2 | 133.6° | 163.5° |
| C20 | C15 | N2 | C16 | 178.8° | 178.6° |
| C20 | C15 | N2 | C7 | 59.9° | 8.2° |
| C20 | C15 | C16 | C17 | 0.3° | 0.9° |
| C20 | C15 | C16 | H9 | 179.7° | 179.2° |
| C15 | C20 | C19 | H14 | 179.5° | 179.5° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | C20 | H5 | 179.5° | 179.6° |
| C19 | C18 | C17 | H10 | 179.9° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.1° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C10 | C9 | C8 | N1 | 178.4° | 180.0° |
| C10 | C9 | C8 | C13 | 2.1° | 0.7° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C9 | C10 | C11 | H11 | 179.1° | 179.8° |
| C8 | C9 | C10 | C11 | 1.1° | 0.6° |
| C9 | C8 | N1 | RU1 | 82.7° | 20.6° |
| C9 | C8 | N1 | C7 | 99.4° | 174.5° |
| C9 | C8 | N1 | C13 | 176.4° | 179.2° |
| C9 | C8 | C13 | C12 | 1.1° | 0.6° |
| C8 | C9 | C10 | H7 | 178.9° | 179.6° |
| C9 | C8 | C13 | H8 | 178.9° | 179.6° |
| O4 | RU2 | N2 | RU1 | 149.5° | 28.8° |
| O4 | RU2 | N2 | O2 | 58.6° | 119.7° |
| O4 | RU2 | RU1 | O2 | 83.3° | 105.2° |
| RU2 | O4 | C3 | O3 | 2.4° | 84.4° |
| O4 | RU2 | N2 | C15 | 17.5° | 164.9° |
| O4 | RU2 | N2 | C7 | 149.4° | 23.4° |
| O4 | RU2 | RU1 | O3 | 0.6° | 37.4° |
| O4 | RU2 | RU1 | N1 | 178.2° | 144.9° |
| O4 | RU2 | RU1 | O1 | 89.0° | 87.7° |
| O4 | RU2 | O2 | C1 | 101.0° | 69.8° |
| RU2 | O4 | C3 | H3 | 177.6° | 95.6° |
| C3 | O4 | RU2 | N2 | 147.7° | 32.9° |
| C3 | O4 | RU2 | RU1 | 1.8° | 65.4° |
| C3 | O4 | RU2 | O2 | 88.7° | 150.6° |
| O4 | C3 | O3 | H3 | 180.0° | 180.0° |
| O4 | C3 | O3 | RU1 | 1.7° | 23.9° |
| N2 | RU2 | RU1 | O2 | 94.4° | 99.6° |
| RU2 | N2 | C15 | C7 | 166.4° | 171.7° |
| N2 | RU2 | RU1 | O3 | 177.1° | 117.8° |
| N2 | RU2 | RU1 | N1 | 0.5° | 10.3° |
| N2 | RU2 | RU1 | O1 | 88.7° | 117.1° |
| RU2 | N2 | C15 | C16 | 47.6° | 17.9° |
| RU2 | N2 | C7 | N1 | 1.1° | 7.9° |
| N2 | RU2 | O2 | C1 | 82.9° | 67.2° |
| RU2 | N2 | C7 | H1 | 178.8° | 172.7° |
| RU2 | RU1 | O3 | C3 | 0.3° | 20.6° |
| RU1 | RU2 | N2 | C15 | 167.0° | 166.4° |
| RU1 | RU2 | N2 | C7 | 0.1° | 5.4° |
| RU2 | RU1 | O3 | N1 | 43.0° | 87.7° |
| RU2 | RU1 | O3 | O1 | 90.7° | 58.8° |
| RU2 | RU1 | N1 | O1 | 90.7° | 58.6° |
| RU2 | RU1 | N1 | C7 | 1.3° | 20.1° |
| RU2 | RU1 | N1 | C8 | 179.2° | 173.5° |
| RU1 | RU2 | O2 | C1 | 10.2° | 9.4° |
| RU2 | RU1 | O1 | C1 | 2.5° | 49.6° |
| O2 | RU2 | N2 | C15 | 76.2° | 75.5° |
| O2 | RU2 | N2 | C7 | 90.7° | 96.3° |
| O2 | RU2 | RU1 | O3 | 82.6° | 142.6° |
| O2 | RU2 | RU1 | N1 | 94.9° | 109.9° |
| O2 | RU2 | RU1 | O1 | 5.7° | 17.5° |
| RU2 | O2 | C1 | O1 | 11.8° | 56.7° |
| RU2 | O2 | C1 | O8 | 168.6° | 123.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.0° |
| C11 | C10 | C9 | H6 | 178.9° | 179.6° |
| C10 | C11 | C12 | H12 | 178.2° | 180.0° |
| C3 | O3 | RU1 | N1 | 42.7° | 108.4° |
| C3 | O3 | RU1 | O1 | 90.4° | 38.2° |
| C15 | N2 | C7 | N1 | 168.8° | 177.8° |
| N2 | C15 | C16 | C17 | 178.5° | 179.6° |
| C15 | N2 | C7 | H1 | 11.2° | 2.8° |
| N2 | C15 | C20 | H5 | 1.7° | 1.6° |
| N2 | C15 | C16 | H9 | 1.5° | 0.5° |
| N2 | C7 | N1 | RU1 | 1.8° | 22.2° |
| C7 | N2 | C15 | C16 | 118.9° | 170.4° |
| N2 | C7 | N1 | H1 | 180.0° | 179.4° |
| N2 | C7 | N1 | C8 | 179.7° | 174.5° |
| O3 | RU1 | N1 | O1 | 47.7° | 145.5° |
| O3 | RU1 | N1 | C7 | 41.7° | 107.0° |
| O3 | RU1 | N1 | C8 | 136.2° | 86.6° |
| O3 | RU1 | O1 | C1 | 86.3° | 120.4° |
| RU1 | O3 | C3 | H3 | 178.3° | 156.2° |
| RU1 | N1 | C7 | C8 | 178.0° | 163.3° |
| RU1 | N1 | C8 | C13 | 93.7° | 158.6° |
| N1 | RU1 | O1 | C1 | 91.1° | 21.0° |
| RU1 | N1 | C7 | H1 | 178.2° | 158.4° |
| O1 | RU1 | N1 | C7 | 89.4° | 38.6° |
| O1 | RU1 | N1 | C8 | 88.5° | 127.9° |
| RU1 | O1 | C1 | O2 | 5.7° | 91.4° |
| RU1 | O1 | C1 | O8 | 174.8° | 88.6° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C20 | H5 | 179.5° | 179.8° |
| C15 | C16 | C17 | H10 | 179.9° | 179.7° |
| C7 | N1 | C8 | C13 | 84.2° | 6.3° |
| N1 | C8 | C13 | C12 | 177.7° | 179.7° |
| C8 | N1 | C7 | H1 | 0.3° | 4.9° |
| N1 | C8 | C9 | H6 | 1.6° | 1.0° |
| N1 | C8 | C13 | H8 | 2.3° | 0.4° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 179.9° | 179.8° |
| C17 | C18 | C19 | H14 | 179.7° | 179.9° |
| C8 | C13 | C12 | C11 | 0.8° | 0.2° |
| C8 | C13 | C12 | H8 | 180.0° | 179.8° |
| C13 | C8 | C9 | H6 | 177.9° | 179.8° |
| C8 | C13 | C12 | H12 | 179.2° | 179.8° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.2° | 180.0° |
| C11 | C12 | C13 | H8 | 179.2° | 180.0° |
| O2 | C1 | O1 | O8 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 178.2° | 180.0° |
| H5 | C20 | C19 | H14 | 0.5° | 0.8° |
| H6 | C9 | C10 | H7 | 1.1° | 0.5° |
| H7 | C10 | C11 | H11 | 0.9° | 0.0° |
| H8 | C13 | C12 | H12 | 0.8° | 0.0° |
| H9 | C16 | C17 | H10 | 0.1° | 0.2° |
| H10 | C17 | C18 | H13 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 1.8° | 0.0° |
| H13 | C18 | C19 | H14 | 0.3° | 0.1° |
