RZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.72Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O26 | C24 | doub | 1.21Å | 1.19Å | |
| O25 | C24 | sing | 1.34Å | 1.29Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N22 | C21 | sing | 1.47Å | 1.45Å | |
| C23 | C21 | sing | 1.53Å | 1.54Å | |
| C5 | O7 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N17 | sing | 1.47Å | 1.44Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| N18 | N17 | sing | 1.29Å | 1.27Å | Aromatic |
| N18 | C14 | doub | 1.32Å | 1.22Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| N17 | N16 | sing | 1.29Å | 1.28Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.52Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H14 | sing | 1.01Å | 1.00Å | |
| N22 | H15 | sing | 1.01Å | 1.00Å | |
| O25 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C1 | 123.6° | 120.0° |
| CL1 | C2 | C3 | 118.9° | 119.9° |
| C1 | C2 | C3 | 117.5° | 120.1° |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C2 | C3 | C4 | 122.7° | 120.0° |
| C2 | C3 | H2 | 118.6° | 120.0° |
| C1 | C6 | C5 | 121.7° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H11 | 119.2° | 120.0° |
| O26 | C24 | O25 | 123.2° | 120.0° |
| O26 | C24 | C23 | 120.7° | 120.0° |
| O25 | C24 | C23 | 116.1° | 120.0° |
| C24 | O25 | H17 | 109.5° | 117.0° |
| C3 | C4 | C5 | 120.0° | 119.9° |
| C4 | C3 | H2 | 118.7° | 120.0° |
| C3 | C4 | H10 | 120.0° | 120.0° |
| C24 | C23 | C21 | 117.6° | 109.5° |
| C24 | C23 | H8 | 107.4° | 109.5° |
| C24 | C23 | H9 | 107.4° | 109.5° |
| C6 | C5 | C4 | 117.5° | 119.9° |
| C6 | C5 | O7 | 121.8° | 120.1° |
| C5 | C6 | H11 | 119.2° | 120.0° |
| C4 | C5 | O7 | 120.8° | 120.0° |
| C5 | C4 | H10 | 120.0° | 120.0° |
| N22 | C21 | C23 | 108.5° | 109.5° |
| N22 | C21 | C20 | 114.4° | 109.4° |
| N22 | C21 | H7 | 107.5° | 109.5° |
| C21 | N22 | H14 | 109.5° | 111.0° |
| C21 | N22 | H15 | 109.5° | 111.0° |
| C23 | C21 | C20 | 112.9° | 109.5° |
| C23 | C21 | H7 | 106.5° | 109.5° |
| C21 | C23 | H8 | 107.4° | 109.4° |
| C21 | C23 | H9 | 107.4° | 109.5° |
| C5 | O7 | C8 | 118.2° | 118.0° |
| C12 | C13 | C8 | 121.8° | 120.1° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C13 | C12 | H3 | 120.0° | 120.1° |
| C12 | C13 | H4 | 119.1° | 120.0° |
| C13 | C8 | O7 | 119.1° | 119.9° |
| C13 | C8 | C9 | 118.9° | 120.1° |
| C8 | C13 | H4 | 119.1° | 119.9° |
| C21 | C20 | N17 | 109.7° | 109.5° |
| C21 | C20 | H5 | 109.4° | 109.5° |
| C21 | C20 | H6 | 109.4° | 109.5° |
| C20 | C21 | H7 | 106.6° | 109.4° |
| C12 | C11 | C14 | 120.3° | 120.1° |
| C12 | C11 | C10 | 118.1° | 119.9° |
| C11 | C12 | H3 | 120.0° | 120.0° |
| C20 | N17 | N18 | 125.2° | 125.3° |
| C20 | N17 | N16 | 127.2° | 125.3° |
| N17 | C20 | H5 | 109.4° | 109.4° |
| N17 | C20 | H6 | 109.4° | 109.4° |
| O7 | C8 | C9 | 122.0° | 119.9° |
| N17 | N18 | C14 | 111.0° | 107.8° |
| N18 | N17 | N16 | 107.6° | 109.3° |
| N18 | C14 | C11 | 122.8° | 126.6° |
| N18 | C14 | N15 | 108.2° | 106.6° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H12 | 120.2° | 120.0° |
| N17 | N16 | N15 | 111.2° | 108.9° |
| C14 | C11 | C10 | 121.5° | 120.0° |
| C11 | C14 | N15 | 128.9° | 126.7° |
| C11 | C10 | C9 | 121.7° | 119.9° |
| C11 | C10 | H13 | 119.2° | 120.1° |
| C14 | N15 | N16 | 102.1° | 107.3° |
| C10 | C9 | H12 | 120.2° | 120.0° |
| C9 | C10 | H13 | 119.1° | 120.0° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.4° |
| H14 | N22 | H15 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C1 | C3 | 179.9° | 180.0° |
| CL1 | C2 | C1 | C6 | 178.2° | 180.0° |
| CL1 | C2 | C3 | C4 | 177.4° | 180.0° |
| CL1 | C2 | C1 | H1 | 1.8° | 0.3° |
| CL1 | C2 | C3 | H2 | 2.6° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 177.5° | 180.0° |
| C2 | C1 | C6 | H11 | 179.6° | 179.8° |
| C3 | C2 | C1 | C6 | 1.7° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C3 | C2 | C1 | H1 | 178.3° | 179.7° |
| C2 | C3 | C4 | H10 | 178.2° | 179.9° |
| C1 | C6 | C5 | H11 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | O7 | 179.6° | 180.0° |
| O26 | C24 | O25 | C23 | 177.6° | 179.9° |
| O26 | C24 | C23 | C21 | 169.5° | 0.1° |
| O26 | C24 | C23 | H8 | 48.3° | 120.0° |
| O26 | C24 | C23 | H9 | 69.4° | 120.0° |
| O26 | C24 | O25 | H17 | 0.0° | 0.0° |
| O25 | C24 | C23 | C21 | 8.2° | 180.0° |
| O25 | C24 | C23 | H8 | 129.4° | 60.0° |
| O25 | C24 | C23 | H9 | 112.9° | 60.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | O7 | 178.9° | 180.0° |
| C24 | C23 | C21 | N22 | 72.1° | 65.0° |
| C24 | C23 | C21 | H8 | 121.2° | 120.0° |
| C24 | C23 | C21 | H9 | 121.2° | 120.1° |
| C24 | C23 | C21 | C20 | 55.9° | 175.0° |
| C24 | C23 | C21 | H7 | 172.5° | 55.0° |
| C24 | C23 | H8 | H9 | 116.3° | 120.0° |
| C23 | C24 | O25 | H17 | 177.7° | 179.9° |
| C6 | C5 | C4 | O7 | 179.3° | 180.0° |
| C6 | C5 | O7 | C8 | 117.5° | 179.5° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H10 | 179.6° | 180.0° |
| C4 | C5 | O7 | C8 | 63.2° | 0.5° |
| C5 | C4 | C3 | H2 | 178.1° | 180.0° |
| C4 | C5 | C6 | H11 | 179.7° | 179.8° |
| N22 | C21 | C23 | C20 | 128.0° | 120.0° |
| N22 | C21 | C23 | H7 | 115.4° | 120.0° |
| N22 | C21 | C20 | H7 | 118.6° | 120.0° |
| N22 | C21 | C20 | N17 | 53.7° | 65.0° |
| N22 | C21 | C20 | H5 | 66.3° | 55.0° |
| N22 | C21 | C20 | H6 | 173.8° | 175.1° |
| N22 | C21 | C23 | H8 | 166.8° | 175.0° |
| N22 | C21 | C23 | H9 | 49.1° | 55.1° |
| C21 | N22 | H14 | H15 | 120.0° | 123.9° |
| C23 | C21 | C20 | H7 | 116.5° | 120.0° |
| C23 | C21 | C20 | N17 | 178.6° | 175.0° |
| C23 | C21 | C20 | H5 | 58.5° | 65.0° |
| C23 | C21 | C20 | H6 | 61.4° | 55.0° |
| C21 | C23 | H8 | H9 | 116.3° | 120.0° |
| C23 | C21 | N22 | H14 | 180.0° | 63.9° |
| C23 | C21 | N22 | H15 | 60.0° | 60.0° |
| C5 | O7 | C8 | C13 | 33.3° | 89.9° |
| C5 | O7 | C8 | C9 | 149.2° | 90.1° |
| O7 | C5 | C4 | H10 | 1.1° | 0.0° |
| O7 | C5 | C6 | H11 | 0.4° | 0.2° |
| C12 | C13 | C8 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C12 | C13 | C8 | O7 | 178.8° | 180.0° |
| C12 | C13 | C8 | C9 | 1.2° | 0.0° |
| C13 | C12 | C11 | C14 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 1.3° | 0.2° |
| C8 | C13 | C12 | C11 | 1.4° | 0.0° |
| C13 | C8 | O7 | C9 | 177.4° | 180.0° |
| C13 | C8 | C9 | C10 | 1.0° | 0.2° |
| C8 | C13 | C12 | H3 | 178.6° | 180.0° |
| C13 | C8 | C9 | H12 | 179.0° | 180.0° |
| C21 | C20 | N17 | H5 | 120.1° | 120.0° |
| C21 | C20 | N17 | H6 | 120.0° | 120.0° |
| C21 | C20 | N17 | N18 | 102.9° | 89.6° |
| C21 | C20 | N17 | N16 | 75.9° | 90.0° |
| C21 | C20 | H5 | H6 | 119.9° | 120.0° |
| C20 | C21 | C23 | H8 | 65.3° | 55.0° |
| C20 | C21 | C23 | H9 | 177.0° | 64.9° |
| C20 | C21 | N22 | H14 | 52.9° | 176.1° |
| C20 | C21 | N22 | H15 | 172.9° | 60.1° |
| C12 | C11 | C14 | N18 | 28.2° | 0.5° |
| C12 | C11 | C14 | C10 | 177.3° | 179.8° |
| C12 | C11 | C14 | N15 | 154.6° | 179.8° |
| C12 | C11 | C10 | C9 | 1.1° | 0.5° |
| C11 | C12 | C13 | H4 | 178.6° | 180.0° |
| C12 | C11 | C10 | H13 | 178.9° | 179.7° |
| C20 | N17 | N18 | N16 | 179.0° | 179.7° |
| C20 | N17 | N18 | C14 | 179.0° | 179.8° |
| C20 | N17 | N16 | N15 | 179.3° | 180.0° |
| N17 | C20 | H5 | H6 | 119.9° | 120.0° |
| N17 | C20 | C21 | H7 | 64.9° | 55.0° |
| O7 | C8 | C9 | C10 | 178.4° | 179.8° |
| O7 | C8 | C13 | H4 | 1.2° | 0.0° |
| O7 | C8 | C9 | H12 | 1.5° | 0.0° |
| N17 | N18 | C14 | C11 | 177.9° | 179.8° |
| N17 | N18 | C14 | N15 | 0.3° | 0.4° |
| N18 | N17 | N16 | N15 | 0.3° | 0.3° |
| N18 | N17 | C20 | H5 | 17.1° | 150.4° |
| N18 | N17 | C20 | H6 | 137.1° | 30.4° |
| C14 | N18 | N17 | N16 | 0.0° | 0.5° |
| N18 | C14 | C11 | N15 | 177.2° | 179.7° |
| N18 | C14 | C11 | C10 | 149.1° | 179.7° |
| N18 | C14 | N15 | N16 | 0.4° | 0.3° |
| C8 | C9 | C10 | C11 | 0.9° | 0.5° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C9 | C8 | C13 | H4 | 178.8° | 180.0° |
| C8 | C9 | C10 | H13 | 179.1° | 179.7° |
| N17 | N16 | N15 | C14 | 0.4° | 0.0° |
| N16 | N17 | C20 | H5 | 164.1° | 30.0° |
| N16 | N17 | C20 | H6 | 44.1° | 150.0° |
| C14 | C11 | C10 | C9 | 178.5° | 179.8° |
| C11 | C14 | N15 | N16 | 177.9° | 180.0° |
| C14 | C11 | C12 | H3 | 1.3° | 0.0° |
| C14 | C11 | C10 | H13 | 1.6° | 0.1° |
| C10 | C11 | C14 | N15 | 28.0° | 0.0° |
| C11 | C10 | C9 | H13 | 180.0° | 179.8° |
| C10 | C11 | C12 | H3 | 178.7° | 179.8° |
| C11 | C10 | C9 | H12 | 179.0° | 179.8° |
| H1 | C1 | C6 | H11 | 0.4° | 0.1° |
| H2 | C3 | C4 | H10 | 1.8° | 0.0° |
| H3 | C12 | C13 | H4 | 1.4° | 0.0° |
| H5 | C20 | C21 | H7 | 175.1° | 175.0° |
| H6 | C20 | C21 | H7 | 55.1° | 65.0° |
| H7 | C21 | C23 | H8 | 51.3° | 65.0° |
| H7 | C21 | C23 | H9 | 66.4° | 175.1° |
| H7 | C21 | N22 | H14 | 65.2° | 56.1° |
| H7 | C21 | N22 | H15 | 54.8° | 180.0° |
| H12 | C9 | C10 | H13 | 1.0° | 0.0° |
