VCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.38Å | |
| C23 | C08 | sing | 1.47Å | 1.55Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| O17 | C11 | sing | 1.36Å | 1.36Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C08 | N05 | sing | 1.38Å | 1.49Å | |
| C08 | N09 | doub | 1.29Å | 1.31Å | |
| N05 | C06 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | C07 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.36Å | 1.42Å | |
| C10 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 118.4° | 120.3° |
| C20 | C21 | C22 | 121.3° | 120.3° |
| C20 | C21 | H4 | 119.3° | 119.8° |
| C21 | C20 | H19 | 120.8° | 119.9° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C20 | C19 | H18 | 120.2° | 119.9° |
| C19 | C20 | H19 | 120.8° | 119.8° |
| C21 | C22 | C23 | 123.0° | 120.0° |
| C22 | C21 | H4 | 119.4° | 119.9° |
| C21 | C22 | H5 | 118.5° | 120.0° |
| C19 | C18 | C23 | 124.6° | 119.8° |
| C19 | C18 | O17 | 112.3° | 119.9° |
| C18 | C19 | H18 | 120.2° | 120.0° |
| C22 | C23 | C18 | 113.2° | 119.6° |
| C22 | C23 | C08 | 124.9° | 119.9° |
| C23 | C22 | H5 | 118.5° | 120.0° |
| C23 | C18 | O17 | 123.1° | 120.3° |
| C18 | C23 | C08 | 121.9° | 120.5° |
| C18 | O17 | C11 | 113.6° | 117.9° |
| C23 | C08 | N05 | 121.2° | 117.4° |
| C23 | C08 | N09 | 120.9° | 125.3° |
| C03 | C04 | N05 | 115.8° | 108.5° |
| C04 | C03 | N02 | 110.1° | 109.4° |
| C04 | C03 | H10 | 109.3° | 109.5° |
| C04 | C03 | H11 | 109.3° | 109.5° |
| C03 | C04 | H12 | 107.9° | 109.6° |
| C03 | C04 | H13 | 107.8° | 109.7° |
| C04 | N05 | C08 | 131.5° | 120.9° |
| C04 | N05 | C06 | 103.1° | 118.2° |
| N05 | C04 | H12 | 107.9° | 109.6° |
| N05 | C04 | H13 | 107.9° | 109.6° |
| O17 | C11 | C12 | 117.2° | 119.0° |
| O17 | C11 | C10 | 119.6° | 121.1° |
| C03 | N02 | C01 | 109.0° | 111.0° |
| C03 | N02 | C07 | 109.0° | 111.3° |
| N02 | C03 | H10 | 109.3° | 109.5° |
| N02 | C03 | H11 | 109.3° | 109.5° |
| N05 | C08 | N09 | 118.0° | 117.4° |
| C08 | N05 | C06 | 125.5° | 120.9° |
| C08 | N09 | C10 | 128.3° | 127.0° |
| N05 | C06 | C07 | 116.2° | 108.5° |
| N05 | C06 | H14 | 107.8° | 109.6° |
| N05 | C06 | H15 | 107.7° | 109.6° |
| C12 | C11 | C10 | 123.1° | 119.9° |
| C11 | C12 | C13 | 118.0° | 120.3° |
| C11 | C12 | H1 | 121.0° | 119.9° |
| C11 | C10 | N09 | 125.1° | 121.8° |
| C11 | C10 | C15 | 114.9° | 119.3° |
| C12 | C13 | CL1 | 120.8° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C13 | C12 | H1 | 121.0° | 119.8° |
| C01 | N02 | C07 | 108.0° | 111.0° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.4° | 109.4° |
| N02 | C07 | C06 | 109.1° | 109.3° |
| N02 | C07 | H16 | 109.5° | 109.5° |
| N02 | C07 | H17 | 109.6° | 109.5° |
| N09 | C10 | C15 | 119.9° | 118.9° |
| C10 | C15 | C14 | 122.7° | 120.2° |
| C10 | C15 | H3 | 118.6° | 119.9° |
| CL1 | C13 | C14 | 118.0° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C13 | C14 | H2 | 120.0° | 119.9° |
| C07 | C06 | H14 | 107.8° | 109.6° |
| C07 | C06 | H15 | 107.8° | 109.6° |
| C06 | C07 | H16 | 109.6° | 109.5° |
| C06 | C07 | H17 | 109.6° | 109.4° |
| C15 | C14 | H2 | 119.9° | 119.9° |
| C14 | C15 | H3 | 118.7° | 119.9° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.4° | 109.5° |
| H12 | C04 | H13 | 109.4° | 109.8° |
| H14 | C06 | H15 | 109.4° | 109.8° |
| H16 | C07 | H17 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | C21 | C22 | C23 | 0.5° | 0.4° |
| C20 | C21 | C22 | H5 | 179.5° | 179.6° |
| C21 | C20 | C19 | H18 | 179.9° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.5° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.4° | 1.0° |
| C20 | C19 | C18 | O17 | 179.7° | 177.8° |
| C19 | C20 | C21 | H4 | 180.0° | 179.5° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.9° | 0.4° |
| C21 | C22 | C23 | C08 | 179.7° | 178.4° |
| C22 | C21 | C20 | H19 | 180.0° | 179.5° |
| C19 | C18 | C23 | C22 | 0.8° | 1.1° |
| C19 | C18 | C23 | O17 | 179.3° | 178.9° |
| C19 | C18 | C23 | C08 | 179.7° | 177.6° |
| C19 | C18 | O17 | C11 | 114.8° | 117.6° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C22 | C23 | C18 | C08 | 178.9° | 178.8° |
| C22 | C23 | C18 | O17 | 179.9° | 177.7° |
| C22 | C23 | C08 | N05 | 35.7° | 37.5° |
| C22 | C23 | C08 | N09 | 144.8° | 142.5° |
| C23 | C22 | C21 | H4 | 179.5° | 179.6° |
| C23 | C18 | O17 | C11 | 65.9° | 61.3° |
| C18 | C23 | C08 | N05 | 145.6° | 141.3° |
| C18 | C23 | C08 | N09 | 34.0° | 38.8° |
| C18 | C23 | C22 | H5 | 179.1° | 179.6° |
| C23 | C18 | C19 | H18 | 179.6° | 179.0° |
| O17 | C18 | C23 | C08 | 1.0° | 3.5° |
| C18 | O17 | C11 | C12 | 114.5° | 115.7° |
| C18 | O17 | C11 | C10 | 66.2° | 62.2° |
| O17 | C18 | C19 | H18 | 0.3° | 2.2° |
| C23 | C08 | N05 | C04 | 0.7° | 173.0° |
| C23 | C08 | N05 | N09 | 179.6° | 180.0° |
| C23 | C08 | N05 | C06 | 179.8° | 7.0° |
| C23 | C08 | N09 | C10 | 2.0° | 1.0° |
| C08 | C23 | C22 | H5 | 0.3° | 1.6° |
| C03 | C04 | N05 | H12 | 121.0° | 119.7° |
| C03 | C04 | N05 | H13 | 120.9° | 119.7° |
| C04 | C03 | N02 | H10 | 120.1° | 120.0° |
| C04 | C03 | N02 | H11 | 120.1° | 120.0° |
| C03 | C04 | N05 | C08 | 125.9° | 128.8° |
| C03 | C04 | N05 | C06 | 53.4° | 51.2° |
| C04 | C03 | N02 | C01 | 60.7° | 172.7° |
| C04 | C03 | N02 | C07 | 57.0° | 63.1° |
| C04 | C03 | H10 | H11 | 119.7° | 120.1° |
| C03 | C04 | H12 | H13 | 117.1° | 120.5° |
| N05 | C04 | C03 | N02 | 57.9° | 53.8° |
| C04 | N05 | C08 | C06 | 179.1° | 180.0° |
| C04 | N05 | C08 | N09 | 178.9° | 7.0° |
| C04 | N05 | C06 | C07 | 55.6° | 51.2° |
| N05 | C04 | C03 | H10 | 178.0° | 173.8° |
| N05 | C04 | C03 | H11 | 62.2° | 66.2° |
| N05 | C04 | H12 | H13 | 117.1° | 120.4° |
| C04 | N05 | C06 | H14 | 176.6° | 68.5° |
| C04 | N05 | C06 | H15 | 65.4° | 170.9° |
| O17 | C11 | C12 | C10 | 179.3° | 177.9° |
| O17 | C11 | C12 | C13 | 178.7° | 176.8° |
| O17 | C11 | C10 | N09 | 2.1° | 4.7° |
| O17 | C11 | C10 | C15 | 179.5° | 176.1° |
| O17 | C11 | C12 | H1 | 1.2° | 3.3° |
| C03 | N02 | C01 | C07 | 118.3° | 124.3° |
| C03 | N02 | C07 | C06 | 58.2° | 63.1° |
| C03 | N02 | C01 | H6 | 180.0° | 64.3° |
| C03 | N02 | C01 | H7 | 60.0° | 55.7° |
| C03 | N02 | C01 | H8 | 60.0° | 175.7° |
| N02 | C03 | H10 | H11 | 119.7° | 120.0° |
| N02 | C03 | C04 | H12 | 178.9° | 65.9° |
| N02 | C03 | C04 | H13 | 63.0° | 173.5° |
| C03 | N02 | C07 | H16 | 178.2° | 56.8° |
| C03 | N02 | C07 | H17 | 61.8° | 177.0° |
| N05 | C08 | N09 | C10 | 178.5° | 179.0° |
| C08 | N05 | C06 | C07 | 123.8° | 128.8° |
| C08 | N05 | C04 | H12 | 5.0° | 111.5° |
| C08 | N05 | C04 | H13 | 113.2° | 9.1° |
| C08 | N05 | C06 | H14 | 2.8° | 111.5° |
| C08 | N05 | C06 | H15 | 115.2° | 9.1° |
| N09 | C08 | N05 | C06 | 0.2° | 173.0° |
| C08 | N09 | C10 | C11 | 37.0° | 40.4° |
| C08 | N09 | C10 | C15 | 141.3° | 140.4° |
| N05 | C06 | C07 | N02 | 61.7° | 53.8° |
| N05 | C06 | C07 | H14 | 121.0° | 119.7° |
| N05 | C06 | C07 | H15 | 121.0° | 119.7° |
| C06 | N05 | C04 | H12 | 174.3° | 68.5° |
| C06 | N05 | C04 | H13 | 67.6° | 170.9° |
| N05 | C06 | H14 | H15 | 116.9° | 120.5° |
| N05 | C06 | C07 | H16 | 178.4° | 66.1° |
| N05 | C06 | C07 | H17 | 58.3° | 173.8° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | N09 | 178.6° | 177.4° |
| C12 | C11 | C10 | C15 | 0.2° | 1.7° |
| C11 | C12 | C13 | CL1 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.6° | 1.1° |
| C11 | C10 | N09 | C15 | 178.3° | 179.2° |
| C11 | C10 | C15 | C14 | 0.5° | 1.2° |
| C10 | C11 | C12 | H1 | 179.5° | 178.8° |
| C11 | C10 | C15 | H3 | 179.4° | 178.9° |
| C12 | C13 | CL1 | C14 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.6° |
| C12 | C13 | C14 | H2 | 179.3° | 179.4° |
| C01 | N02 | C07 | C06 | 60.1° | 172.8° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | N02 | C03 | H10 | 59.4° | 52.8° |
| C01 | N02 | C03 | H11 | 179.2° | 67.2° |
| C01 | N02 | C07 | H16 | 59.9° | 67.3° |
| C01 | N02 | C07 | H17 | 179.9° | 52.9° |
| N02 | C07 | C06 | H16 | 120.0° | 120.0° |
| N02 | C07 | C06 | H17 | 120.0° | 119.9° |
| C07 | N02 | C01 | H6 | 61.7° | 60.0° |
| C07 | N02 | C01 | H7 | 58.3° | 180.0° |
| C07 | N02 | C01 | H8 | 178.3° | 60.0° |
| C07 | N02 | C03 | H10 | 177.1° | 176.9° |
| C07 | N02 | C03 | H11 | 63.1° | 56.9° |
| N02 | C07 | C06 | H14 | 177.3° | 65.8° |
| N02 | C07 | C06 | H15 | 59.3° | 173.5° |
| N02 | C07 | H16 | H17 | 120.1° | 120.1° |
| N09 | C10 | C15 | C14 | 179.0° | 177.9° |
| N09 | C10 | C15 | H3 | 0.9° | 1.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C10 | C15 | C14 | H3 | 180.0° | 179.9° |
| C10 | C15 | C14 | H2 | 179.9° | 179.9° |
| CL1 | C13 | C14 | C15 | 179.9° | 179.4° |
| CL1 | C13 | C12 | H1 | 0.4° | 0.0° |
| CL1 | C13 | C14 | H2 | 0.1° | 0.6° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 179.0° | 180.0° |
| C13 | C14 | C15 | H3 | 179.9° | 179.9° |
| C07 | C06 | H14 | H15 | 116.9° | 120.5° |
| C06 | C07 | H16 | H17 | 120.2° | 120.0° |
| H2 | C14 | C15 | H3 | 0.1° | 0.1° |
| H4 | C21 | C22 | H5 | 0.5° | 0.4° |
| H4 | C21 | C20 | H19 | 0.0° | 0.5° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H10 | C03 | C04 | H12 | 61.0° | 54.1° |
| H10 | C03 | C04 | H13 | 57.1° | 66.5° |
| H11 | C03 | C04 | H12 | 58.7° | 174.2° |
| H11 | C03 | C04 | H13 | 176.8° | 53.6° |
| H14 | C06 | C07 | H16 | 57.4° | 174.2° |
| H14 | C06 | C07 | H17 | 62.7° | 54.1° |
| H15 | C06 | C07 | H16 | 60.6° | 53.6° |
| H15 | C06 | C07 | H17 | 179.3° | 66.6° |
| H18 | C19 | C20 | H19 | 0.0° | 0.2° |
