GWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C21 | sing | 1.43Å | 1.40Å | |
| C21 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N08 | sing | 1.46Å | 1.45Å | |
| O04 | C13 | doub | 1.22Å | 1.18Å | |
| C26 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| N08 | C13 | sing | 1.35Å | 1.43Å | |
| N08 | C16 | sing | 1.34Å | 1.44Å | |
| CL1 | C27 | sing | 1.74Å | 1.78Å | |
| C13 | C11 | sing | 1.41Å | 1.55Å | |
| C27 | C25 | doub | 1.38Å | 1.53Å | Aromatic |
| O05 | C16 | doub | 1.22Å | 1.18Å | |
| C16 | N09 | sing | 1.35Å | 1.46Å | |
| C19 | C15 | sing | 1.51Å | 1.52Å | |
| C19 | C22 | doub | 1.38Å | 1.53Å | Aromatic |
| C15 | N07 | sing | 1.46Å | 1.45Å | |
| C11 | N07 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C25 | C22 | sing | 1.38Å | 1.52Å | Aromatic |
| N07 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| N09 | C12 | sing | 1.38Å | 1.50Å | |
| N09 | C20 | sing | 1.46Å | 1.45Å | |
| C12 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | O03 | sing | 1.35Å | 1.40Å | |
| O03 | C24 | sing | 1.36Å | 1.40Å | |
| C28 | C24 | doub | 1.39Å | 1.52Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| CL2 | C30 | sing | 1.74Å | 1.78Å | |
| C24 | C29 | sing | 1.39Å | 1.53Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.53Å | Aromatic |
| C29 | C31 | doub | 1.38Å | 1.53Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å | |
| O06 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C21 | C18 | 108.9° | 109.5° |
| O06 | C21 | H6 | 109.6° | 109.5° |
| O06 | C21 | H7 | 109.6° | 109.5° |
| C21 | O06 | H20 | 109.5° | 114.0° |
| C21 | C18 | C14 | 107.6° | 109.5° |
| C18 | C21 | H6 | 109.6° | 109.4° |
| C18 | C21 | H7 | 109.6° | 109.5° |
| C21 | C18 | H13 | 109.9° | 109.5° |
| C21 | C18 | H14 | 109.9° | 109.4° |
| C18 | C14 | N08 | 109.7° | 109.5° |
| C18 | C14 | H11 | 109.4° | 109.5° |
| C18 | C14 | H12 | 109.4° | 109.4° |
| C14 | C18 | H13 | 109.9° | 109.5° |
| C14 | C18 | H14 | 109.9° | 109.4° |
| C14 | N08 | C13 | 120.9° | 119.5° |
| C14 | N08 | C16 | 119.9° | 119.5° |
| N08 | C14 | H11 | 109.4° | 109.5° |
| N08 | C14 | H12 | 109.4° | 109.5° |
| O04 | C13 | N08 | 119.6° | 120.3° |
| O04 | C13 | C11 | 120.2° | 120.4° |
| C23 | C26 | C27 | 119.7° | 120.0° |
| C26 | C23 | C19 | 119.9° | 120.0° |
| C23 | C26 | H9 | 120.1° | 120.0° |
| C26 | C23 | H15 | 120.0° | 120.0° |
| C26 | C27 | CL1 | 120.5° | 120.1° |
| C26 | C27 | C25 | 120.5° | 120.0° |
| C27 | C26 | H9 | 120.1° | 120.0° |
| C23 | C19 | C15 | 120.2° | 120.0° |
| C23 | C19 | C22 | 120.1° | 120.0° |
| C19 | C23 | H15 | 120.1° | 120.0° |
| C13 | N08 | C16 | 119.2° | 121.0° |
| N08 | C13 | C11 | 120.2° | 119.3° |
| N08 | C16 | O05 | 120.4° | 119.1° |
| N08 | C16 | N09 | 120.5° | 121.6° |
| CL1 | C27 | C25 | 119.0° | 120.0° |
| C13 | C11 | N07 | 132.6° | 134.4° |
| C13 | C11 | C12 | 119.7° | 119.2° |
| C27 | C25 | C22 | 119.6° | 120.0° |
| C27 | C25 | H16 | 120.2° | 120.0° |
| O05 | C16 | N09 | 119.1° | 119.2° |
| C16 | N09 | C12 | 120.1° | 120.1° |
| C16 | N09 | C20 | 119.8° | 119.9° |
| C15 | C19 | C22 | 119.7° | 120.0° |
| C19 | C15 | N07 | 106.9° | 109.4° |
| C19 | C15 | H1 | 110.1° | 109.5° |
| C19 | C15 | H2 | 110.1° | 109.5° |
| C19 | C22 | C25 | 120.2° | 120.0° |
| C19 | C22 | H8 | 119.9° | 120.0° |
| C15 | N07 | C11 | 127.0° | 126.6° |
| C15 | N07 | C17 | 125.2° | 126.6° |
| N07 | C15 | H1 | 110.1° | 109.4° |
| N07 | C15 | H2 | 110.1° | 109.4° |
| N07 | C11 | C12 | 107.7° | 106.3° |
| C11 | N07 | C17 | 107.8° | 106.8° |
| C11 | C12 | N09 | 120.3° | 118.8° |
| C11 | C12 | N10 | 108.3° | 107.4° |
| C25 | C22 | H8 | 119.9° | 120.0° |
| C22 | C25 | H16 | 120.2° | 120.0° |
| N07 | C17 | N10 | 108.2° | 109.6° |
| N07 | C17 | O03 | 125.4° | 125.2° |
| C12 | N09 | C20 | 120.1° | 120.0° |
| N09 | C12 | N10 | 131.4° | 133.8° |
| N09 | C20 | H3 | 109.5° | 109.5° |
| N09 | C20 | H4 | 109.4° | 109.5° |
| N09 | C20 | H5 | 109.4° | 109.5° |
| C12 | N10 | C17 | 108.0° | 109.9° |
| N10 | C17 | O03 | 126.4° | 125.2° |
| C17 | O03 | C24 | 111.1° | 118.0° |
| O03 | C24 | C28 | 120.2° | 120.0° |
| O03 | C24 | C29 | 119.6° | 120.1° |
| C24 | C28 | C30 | 120.3° | 120.0° |
| C28 | C24 | C29 | 120.1° | 119.9° |
| C24 | C28 | H10 | 119.8° | 120.0° |
| C28 | C30 | CL2 | 119.7° | 120.0° |
| C28 | C30 | C32 | 120.2° | 120.0° |
| C30 | C28 | H10 | 119.9° | 120.0° |
| CL2 | C30 | C32 | 120.1° | 120.0° |
| C24 | C29 | C31 | 120.0° | 120.0° |
| C24 | C29 | H17 | 120.0° | 120.0° |
| C30 | C32 | C31 | 119.8° | 120.1° |
| C30 | C32 | H19 | 120.1° | 119.9° |
| C29 | C31 | C32 | 119.6° | 120.1° |
| C31 | C29 | H17 | 120.0° | 120.0° |
| C29 | C31 | H18 | 120.2° | 120.0° |
| C32 | C31 | H18 | 120.2° | 119.9° |
| C31 | C32 | H19 | 120.1° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C21 | C18 | H6 | 119.9° | 120.0° |
| O06 | C21 | C18 | H7 | 119.9° | 120.1° |
| O06 | C21 | C18 | C14 | 56.0° | 180.0° |
| O06 | C21 | H6 | H7 | 120.3° | 120.1° |
| O06 | C21 | C18 | H13 | 63.7° | 59.9° |
| O06 | C21 | C18 | H14 | 175.7° | 60.0° |
| C21 | C18 | C14 | H13 | 119.7° | 120.1° |
| C21 | C18 | C14 | H14 | 119.7° | 119.9° |
| C21 | C18 | C14 | N08 | 177.7° | 180.0° |
| C18 | C21 | H6 | H7 | 120.3° | 120.0° |
| C21 | C18 | C14 | H11 | 62.2° | 59.9° |
| C21 | C18 | C14 | H12 | 57.7° | 60.1° |
| C21 | C18 | H13 | H14 | 120.9° | 119.9° |
| C18 | C21 | O06 | H20 | 180.0° | 180.0° |
| C18 | C14 | N08 | H11 | 120.0° | 120.1° |
| C18 | C14 | N08 | H12 | 120.1° | 120.0° |
| C18 | C14 | N08 | C13 | 78.5° | 90.1° |
| C18 | C14 | N08 | C16 | 101.7° | 90.0° |
| C14 | C18 | C21 | H6 | 175.9° | 60.0° |
| C14 | C18 | C21 | H7 | 63.9° | 59.9° |
| C18 | C14 | H11 | H12 | 119.9° | 120.0° |
| C14 | C18 | H13 | H14 | 120.9° | 120.0° |
| C14 | N08 | C13 | O04 | 0.2° | 0.3° |
| C14 | N08 | C13 | C16 | 179.9° | 179.9° |
| C14 | N08 | C13 | C11 | 179.9° | 180.0° |
| C14 | N08 | C16 | O05 | 0.0° | 0.0° |
| C14 | N08 | C16 | N09 | 179.9° | 180.0° |
| N08 | C14 | H11 | H12 | 119.9° | 120.0° |
| N08 | C14 | C18 | H13 | 58.1° | 60.0° |
| N08 | C14 | C18 | H14 | 62.6° | 60.0° |
| O04 | C13 | N08 | C11 | 179.9° | 179.8° |
| O04 | C13 | N08 | C16 | 179.7° | 179.7° |
| O04 | C13 | C11 | N07 | 0.6° | 0.3° |
| O04 | C13 | C11 | C12 | 179.4° | 179.7° |
| C23 | C26 | C27 | H9 | 180.0° | 179.7° |
| C26 | C23 | C19 | H15 | 180.0° | 179.9° |
| C23 | C26 | C27 | CL1 | 180.0° | 180.0° |
| C23 | C26 | C27 | C25 | 0.1° | 0.3° |
| C26 | C23 | C19 | C15 | 179.5° | 180.0° |
| C26 | C23 | C19 | C22 | 0.7° | 0.0° |
| C27 | C26 | C23 | C19 | 0.4° | 0.2° |
| C26 | C27 | CL1 | C25 | 179.9° | 179.7° |
| C26 | C27 | C25 | C22 | 0.1° | 0.1° |
| C27 | C26 | C23 | H15 | 179.6° | 179.7° |
| C26 | C27 | C25 | H16 | 179.9° | 180.0° |
| C23 | C19 | C15 | C22 | 178.8° | 180.0° |
| C23 | C19 | C15 | N07 | 95.9° | 90.0° |
| C23 | C19 | C22 | C25 | 0.7° | 0.2° |
| C23 | C19 | C15 | H1 | 23.7° | 29.9° |
| C23 | C19 | C15 | H2 | 144.6° | 150.0° |
| C23 | C19 | C22 | H8 | 179.3° | 180.0° |
| C19 | C23 | C26 | H9 | 179.6° | 180.0° |
| C13 | N08 | C16 | O05 | 179.8° | 180.0° |
| C13 | N08 | C16 | N09 | 0.0° | 0.1° |
| N08 | C13 | C11 | N07 | 179.3° | 180.0° |
| N08 | C13 | C11 | C12 | 0.5° | 0.1° |
| C13 | N08 | C14 | H11 | 161.5° | 30.0° |
| C13 | N08 | C14 | H12 | 41.6° | 150.0° |
| C16 | N08 | C13 | C11 | 0.2° | 0.1° |
| N08 | C16 | O05 | N09 | 179.8° | 179.9° |
| N08 | C16 | N09 | C12 | 0.0° | 0.0° |
| N08 | C16 | N09 | C20 | 179.7° | 180.0° |
| C16 | N08 | C14 | H11 | 18.4° | 150.0° |
| C16 | N08 | C14 | H12 | 138.3° | 30.0° |
| CL1 | C27 | C25 | C22 | 180.0° | 179.8° |
| CL1 | C27 | C26 | H9 | 0.0° | 0.3° |
| CL1 | C27 | C25 | H16 | 0.0° | 0.3° |
| C13 | C11 | N07 | C15 | 1.6° | 0.0° |
| C13 | C11 | N07 | C12 | 178.9° | 180.0° |
| C13 | C11 | N07 | C17 | 179.8° | 180.0° |
| C13 | C11 | C12 | N09 | 0.5° | 0.0° |
| C13 | C11 | C12 | N10 | 179.6° | 180.0° |
| C27 | C25 | C22 | C19 | 0.3° | 0.2° |
| C27 | C25 | C22 | H16 | 180.0° | 179.9° |
| C27 | C25 | C22 | H8 | 179.7° | 180.0° |
| C25 | C27 | C26 | H9 | 179.9° | 180.0° |
| O05 | C16 | N09 | C12 | 179.8° | 180.0° |
| O05 | C16 | N09 | C20 | 0.1° | 0.0° |
| C16 | N09 | C12 | C11 | 0.3° | 0.0° |
| C16 | N09 | C12 | C20 | 179.7° | 180.0° |
| C16 | N09 | C12 | N10 | 179.9° | 179.9° |
| C16 | N09 | C20 | H3 | 180.0° | 0.0° |
| C16 | N09 | C20 | H4 | 60.0° | 120.0° |
| C16 | N09 | C20 | H5 | 60.0° | 120.0° |
| C19 | C15 | N07 | H1 | 119.6° | 120.0° |
| C19 | C15 | N07 | H2 | 119.6° | 120.0° |
| C19 | C15 | N07 | C11 | 91.0° | 90.0° |
| C15 | C19 | C22 | C25 | 179.5° | 179.8° |
| C19 | C15 | N07 | C17 | 87.4° | 89.9° |
| C19 | C15 | H1 | H2 | 121.2° | 120.1° |
| C15 | C19 | C22 | H8 | 0.5° | 0.0° |
| C15 | C19 | C23 | H15 | 0.5° | 0.1° |
| C22 | C19 | C15 | N07 | 83.0° | 90.0° |
| C19 | C22 | C25 | H8 | 180.0° | 179.8° |
| C22 | C19 | C15 | H1 | 157.4° | 150.1° |
| C22 | C19 | C15 | H2 | 36.6° | 30.0° |
| C22 | C19 | C23 | H15 | 179.3° | 179.9° |
| C19 | C22 | C25 | H16 | 179.7° | 179.8° |
| C15 | N07 | C11 | C17 | 178.6° | 180.0° |
| C15 | N07 | C11 | C12 | 179.5° | 180.0° |
| C15 | N07 | C17 | N10 | 179.5° | 180.0° |
| C15 | N07 | C17 | O03 | 1.2° | 0.1° |
| N07 | C15 | H1 | H2 | 121.2° | 119.9° |
| N07 | C11 | C12 | N09 | 179.6° | 180.0° |
| N07 | C11 | C12 | N10 | 0.6° | 0.1° |
| C11 | N07 | C17 | N10 | 0.9° | 0.0° |
| C11 | N07 | C17 | O03 | 179.8° | 179.9° |
| C11 | N07 | C15 | H1 | 28.6° | 30.0° |
| C11 | N07 | C15 | H2 | 149.4° | 150.0° |
| C12 | C11 | N07 | C17 | 0.9° | 0.0° |
| C11 | C12 | N09 | N10 | 179.8° | 179.9° |
| C11 | C12 | N09 | C20 | 180.0° | 180.0° |
| C11 | C12 | N10 | C17 | 0.0° | 0.1° |
| N07 | C17 | N10 | C12 | 0.5° | 0.1° |
| N07 | C17 | N10 | O03 | 179.3° | 179.9° |
| N07 | C17 | O03 | C24 | 136.8° | 175.1° |
| C17 | N07 | C15 | H1 | 153.1° | 150.1° |
| C17 | N07 | C15 | H2 | 32.2° | 30.1° |
| N09 | C12 | N10 | C17 | 179.9° | 180.0° |
| C12 | N09 | C20 | H3 | 0.3° | 180.0° |
| C12 | N09 | C20 | H4 | 120.3° | 60.0° |
| C12 | N09 | C20 | H5 | 119.7° | 60.0° |
| C20 | N09 | C12 | N10 | 0.2° | 0.1° |
| N09 | C20 | H3 | H4 | 120.0° | 120.0° |
| N09 | C20 | H3 | H5 | 120.0° | 120.0° |
| N09 | C20 | H4 | H5 | 120.0° | 120.0° |
| C12 | N10 | C17 | O03 | 179.8° | 180.0° |
| N10 | C17 | O03 | C24 | 43.9° | 5.0° |
| C17 | O03 | C24 | C28 | 44.1° | 77.0° |
| C17 | O03 | C24 | C29 | 136.8° | 103.4° |
| O03 | C24 | C28 | C29 | 179.1° | 179.7° |
| O03 | C24 | C28 | C30 | 179.7° | 179.7° |
| O03 | C24 | C29 | C31 | 179.5° | 179.7° |
| O03 | C24 | C28 | H10 | 0.3° | 0.3° |
| O03 | C24 | C29 | H17 | 0.5° | 0.3° |
| C24 | C28 | C30 | H10 | 180.0° | 180.0° |
| C24 | C28 | C30 | CL2 | 179.7° | 180.0° |
| C24 | C28 | C30 | C32 | 0.4° | 0.0° |
| C28 | C24 | C29 | C31 | 0.4° | 0.0° |
| C28 | C24 | C29 | H17 | 179.6° | 180.0° |
| C28 | C30 | CL2 | C32 | 179.9° | 180.0° |
| C30 | C28 | C24 | C29 | 0.5° | 0.0° |
| C28 | C30 | C32 | C31 | 0.1° | 0.0° |
| C28 | C30 | C32 | H19 | 179.8° | 180.0° |
| CL2 | C30 | C32 | C31 | 180.0° | 180.0° |
| CL2 | C30 | C28 | H10 | 0.3° | 0.0° |
| CL2 | C30 | C32 | H19 | 0.0° | 0.0° |
| C24 | C29 | C31 | H17 | 180.0° | 180.0° |
| C24 | C29 | C31 | C32 | 0.1° | 0.0° |
| C29 | C24 | C28 | H10 | 179.5° | 180.0° |
| C24 | C29 | C31 | H18 | 179.9° | 179.9° |
| C30 | C32 | C31 | C29 | 0.0° | 0.0° |
| C30 | C32 | C31 | H19 | 180.0° | 180.0° |
| C32 | C30 | C28 | H10 | 179.6° | 180.0° |
| C30 | C32 | C31 | H18 | 180.0° | 179.9° |
| C29 | C31 | C32 | H18 | 180.0° | 179.9° |
| C29 | C31 | C32 | H19 | 180.0° | 180.0° |
| C32 | C31 | C29 | H17 | 179.9° | 180.0° |
| H3 | C20 | H4 | H5 | 120.0° | 119.9° |
| H6 | C21 | C18 | H13 | 56.2° | 60.0° |
| H6 | C21 | C18 | H14 | 64.4° | 180.0° |
| H6 | C21 | O06 | H20 | 60.1° | 60.0° |
| H7 | C21 | C18 | H13 | 176.4° | 180.0° |
| H7 | C21 | C18 | H14 | 55.8° | 60.0° |
| H7 | C21 | O06 | H20 | 60.1° | 60.0° |
| H8 | C22 | C25 | H16 | 0.3° | 0.1° |
| H9 | C26 | C23 | H15 | 0.4° | 0.0° |
| H11 | C14 | C18 | H13 | 178.1° | 180.0° |
| H11 | C14 | C18 | H14 | 57.5° | 60.0° |
| H12 | C14 | C18 | H13 | 62.0° | 60.0° |
| H12 | C14 | C18 | H14 | 177.4° | NaN° |
| H17 | C29 | C31 | H18 | 0.1° | 0.1° |
| H18 | C31 | C32 | H19 | 0.0° | 0.1° |
