A1BVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| N02 | C26 | sing | 1.40Å | 1.52Å | |
| N02 | C03 | sing | 1.34Å | 1.45Å | |
| C24 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | O04 | doub | 1.21Å | 1.18Å | |
| C03 | C05 | sing | 1.51Å | 1.47Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | BR3 | sing | 1.89Å | 1.94Å | |
| C20 | C05 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.46Å | |
| C05 | C10 | sing | 1.53Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C07 | N08 | sing | 1.47Å | 1.52Å | |
| C09 | N08 | sing | 1.47Å | 1.51Å | |
| N08 | C11 | sing | 1.39Å | 1.45Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.31Å | 1.32Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.32Å | Aromatic |
| C17 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.78Å | |
| C14 | C15 | sing | 1.43Å | 1.53Å | |
| C15 | N16 | trip | 1.14Å | 1.13Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C26 | 125.8° | 123.9° |
| C01 | N02 | C03 | 126.2° | 123.9° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| N02 | C01 | H7 | 109.5° | 109.4° |
| C24 | C25 | C26 | 119.9° | 120.2° |
| C25 | C24 | C22 | 120.1° | 120.3° |
| C25 | C24 | H4 | 120.0° | 119.9° |
| C24 | C25 | H16 | 120.0° | 119.9° |
| C25 | C26 | N02 | 132.1° | 130.8° |
| C25 | C26 | C20 | 120.0° | 119.0° |
| C26 | C25 | H16 | 120.0° | 119.9° |
| C26 | N02 | C03 | 108.0° | 112.2° |
| N02 | C26 | C20 | 107.8° | 110.2° |
| N02 | C03 | O04 | 125.8° | 126.5° |
| N02 | C03 | C05 | 108.2° | 106.9° |
| C24 | C22 | C21 | 120.1° | 119.8° |
| C24 | C22 | BR3 | 120.0° | 120.1° |
| C22 | C24 | H4 | 120.0° | 119.8° |
| C26 | C20 | C05 | 108.5° | 106.1° |
| C26 | C20 | C21 | 119.9° | 120.8° |
| O04 | C03 | C05 | 125.9° | 126.5° |
| C03 | C05 | C20 | 107.4° | 104.5° |
| C03 | C05 | C06 | 102.8° | 110.4° |
| C03 | C05 | C10 | 124.3° | 110.3° |
| C21 | C22 | BR3 | 119.9° | 120.1° |
| C22 | C21 | C20 | 120.0° | 119.9° |
| C22 | C21 | H3 | 120.0° | 120.0° |
| C05 | C20 | C21 | 131.6° | 133.1° |
| C20 | C05 | C06 | 94.1° | 110.6° |
| C20 | C05 | C10 | 105.6° | 110.5° |
| C20 | C21 | H3 | 120.0° | 120.1° |
| C06 | C05 | C10 | 118.1° | 110.3° |
| C05 | C06 | C07 | 117.9° | 109.3° |
| C05 | C06 | H8 | 107.3° | 109.5° |
| C05 | C06 | H9 | 107.3° | 109.5° |
| C05 | C10 | C09 | 115.6° | 109.4° |
| C05 | C10 | H1 | 107.9° | 109.5° |
| C05 | C10 | H2 | 107.9° | 109.6° |
| C06 | C07 | N08 | 112.8° | 109.5° |
| C07 | C06 | H8 | 107.3° | 109.5° |
| C07 | C06 | H9 | 107.3° | 109.5° |
| C06 | C07 | H10 | 108.6° | 109.5° |
| C06 | C07 | H11 | 108.6° | 109.5° |
| C10 | C09 | N08 | 109.3° | 109.4° |
| C09 | C10 | H1 | 107.9° | 109.5° |
| C09 | C10 | H2 | 107.9° | 109.5° |
| C10 | C09 | H12 | 109.5° | 109.5° |
| C10 | C09 | H13 | 109.5° | 109.5° |
| C07 | N08 | C09 | 106.5° | 111.3° |
| C07 | N08 | C11 | 124.3° | 111.0° |
| N08 | C07 | H10 | 108.6° | 109.5° |
| N08 | C07 | H11 | 108.7° | 109.4° |
| C09 | N08 | C11 | 122.2° | 111.0° |
| N08 | C09 | H12 | 109.5° | 109.5° |
| N08 | C09 | H13 | 109.5° | 109.5° |
| N08 | C11 | C12 | 120.4° | 120.3° |
| N08 | C11 | C19 | 119.2° | 120.4° |
| C12 | C11 | C19 | 120.4° | 119.3° |
| C11 | C12 | N13 | 119.4° | 120.8° |
| C11 | C12 | H14 | 120.3° | 119.6° |
| C11 | C19 | C17 | 118.2° | 118.4° |
| C11 | C19 | H15 | 120.9° | 120.8° |
| C12 | N13 | C14 | 122.1° | 121.7° |
| N13 | C12 | H14 | 120.3° | 119.6° |
| C19 | C17 | C14 | 118.7° | 119.1° |
| C19 | C17 | CL1 | 120.6° | 120.5° |
| C17 | C19 | H15 | 120.9° | 120.8° |
| N13 | C14 | C17 | 121.2° | 120.7° |
| N13 | C14 | C15 | 119.4° | 119.7° |
| C14 | C17 | CL1 | 120.7° | 120.4° |
| C17 | C14 | C15 | 119.3° | 119.7° |
| C14 | C15 | N16 | 180.0° | 180.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.4° | 109.6° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C26 | C25 | 0.1° | 0.0° |
| C01 | N02 | C26 | C03 | 179.7° | 180.0° |
| C01 | N02 | C26 | C20 | 179.9° | 180.0° |
| C01 | N02 | C03 | O04 | 0.8° | 0.1° |
| C01 | N02 | C03 | C05 | 179.5° | 179.9° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | N02 | 180.0° | 180.0° |
| C25 | C24 | C22 | H4 | 180.0° | 180.0° |
| C24 | C25 | C26 | C20 | 0.0° | 0.1° |
| C25 | C24 | C22 | C21 | 0.1° | 0.0° |
| C25 | C24 | C22 | BR3 | 180.0° | 180.0° |
| C25 | C26 | N02 | C20 | 180.0° | 180.0° |
| C25 | C26 | N02 | C03 | 179.8° | 180.0° |
| C26 | C25 | C24 | C22 | 0.1° | 0.0° |
| C25 | C26 | C20 | C05 | 179.6° | 179.9° |
| C25 | C26 | C20 | C21 | 0.2° | 0.1° |
| C26 | C25 | C24 | H4 | 179.9° | 180.0° |
| C26 | N02 | C03 | O04 | 179.5° | 179.9° |
| C26 | N02 | C03 | C05 | 0.8° | 0.0° |
| N02 | C26 | C20 | C05 | 0.4° | 0.0° |
| N02 | C26 | C20 | C21 | 179.8° | 179.9° |
| C26 | N02 | C01 | H5 | 180.0° | 0.0° |
| C26 | N02 | C01 | H6 | 60.0° | 120.0° |
| C26 | N02 | C01 | H7 | 60.0° | 120.0° |
| N02 | C26 | C25 | H16 | 0.0° | 0.0° |
| C03 | N02 | C26 | C20 | 0.2° | 0.0° |
| N02 | C03 | O04 | C05 | 178.5° | 180.0° |
| N02 | C03 | C05 | C20 | 1.1° | 0.0° |
| N02 | C03 | C05 | C06 | 99.6° | 119.0° |
| N02 | C03 | C05 | C10 | 122.7° | 118.8° |
| C03 | N02 | C01 | H5 | 0.4° | 180.0° |
| C03 | N02 | C01 | H6 | 120.4° | 60.0° |
| C03 | N02 | C01 | H7 | 119.6° | 59.9° |
| C24 | C22 | C21 | BR3 | 179.9° | 180.0° |
| C24 | C22 | C21 | C20 | 0.0° | 0.0° |
| C24 | C22 | C21 | H3 | 180.0° | 180.0° |
| C22 | C24 | C25 | H16 | 179.9° | 180.0° |
| C26 | C20 | C05 | C03 | 1.0° | 0.0° |
| C26 | C20 | C21 | C22 | 0.2° | 0.1° |
| C26 | C20 | C05 | C21 | 179.3° | 180.0° |
| C26 | C20 | C05 | C06 | 105.7° | 118.8° |
| C26 | C20 | C05 | C10 | 133.6° | 118.7° |
| C26 | C20 | C21 | H3 | 179.8° | 179.9° |
| C20 | C26 | C25 | H16 | 179.9° | 179.9° |
| O04 | C03 | C05 | C20 | 179.8° | 179.9° |
| O04 | C03 | C05 | C06 | 81.7° | 61.0° |
| O04 | C03 | C05 | C10 | 56.0° | 61.2° |
| C03 | C05 | C20 | C06 | 104.8° | 118.8° |
| C03 | C05 | C20 | C10 | 134.5° | 118.7° |
| C03 | C05 | C20 | C21 | 179.7° | 179.9° |
| C03 | C05 | C06 | C10 | 141.0° | 122.2° |
| C03 | C05 | C06 | C07 | 119.8° | 65.8° |
| C03 | C05 | C10 | C09 | 101.7° | 65.8° |
| C03 | C05 | C10 | H1 | 137.4° | 174.2° |
| C03 | C05 | C10 | H2 | 19.2° | 54.2° |
| C03 | C05 | C06 | H8 | 1.4° | 54.2° |
| C03 | C05 | C06 | H9 | 119.0° | 174.3° |
| C22 | C21 | C20 | C05 | 179.4° | 180.0° |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| C21 | C22 | C24 | H4 | 179.9° | 180.0° |
| BR3 | C22 | C21 | C20 | 179.8° | 180.0° |
| BR3 | C22 | C21 | H3 | 0.1° | 0.1° |
| BR3 | C22 | C24 | H4 | 0.0° | 0.0° |
| C20 | C05 | C06 | C10 | 110.1° | 122.6° |
| C20 | C05 | C06 | C07 | 131.3° | 179.0° |
| C20 | C05 | C10 | C09 | 133.8° | 179.1° |
| C20 | C05 | C10 | H1 | 12.9° | 59.2° |
| C20 | C05 | C10 | H2 | 105.3° | 60.9° |
| C05 | C20 | C21 | H3 | 0.6° | 0.0° |
| C20 | C05 | C06 | H8 | 107.4° | 61.0° |
| C20 | C05 | C06 | H9 | 10.1° | 59.2° |
| C21 | C20 | C05 | C06 | 75.0° | 61.1° |
| C21 | C20 | C05 | C10 | 45.7° | 61.4° |
| C05 | C06 | C07 | H8 | 121.2° | 120.0° |
| C05 | C06 | C07 | H9 | 121.2° | 119.9° |
| C06 | C05 | C10 | C09 | 30.3° | 56.5° |
| C05 | C06 | C07 | N08 | 35.4° | 58.4° |
| C06 | C05 | C10 | H1 | 90.7° | 63.5° |
| C06 | C05 | C10 | H2 | 151.1° | 176.4° |
| C05 | C06 | H8 | H9 | 116.2° | 120.1° |
| C05 | C06 | C07 | H10 | 85.1° | 61.7° |
| C05 | C06 | C07 | H11 | 155.9° | 178.3° |
| C10 | C05 | C06 | C07 | 21.2° | 56.4° |
| C05 | C10 | C09 | H1 | 120.9° | 119.9° |
| C05 | C10 | C09 | H2 | 120.9° | 120.0° |
| C05 | C10 | C09 | N08 | 53.4° | 58.4° |
| C05 | C10 | H1 | H2 | 117.2° | 120.1° |
| C10 | C05 | C06 | H8 | 142.4° | 176.4° |
| C10 | C05 | C06 | H9 | 100.0° | 63.4° |
| C05 | C10 | C09 | H12 | 173.4° | 178.3° |
| C05 | C10 | C09 | H13 | 66.6° | 61.6° |
| C06 | C07 | N08 | H10 | 120.5° | 120.0° |
| C06 | C07 | N08 | H11 | 120.5° | 120.0° |
| C06 | C07 | N08 | C09 | 56.8° | 62.1° |
| C06 | C07 | N08 | C11 | 152.3° | 173.7° |
| C07 | C06 | H8 | H9 | 116.2° | 120.1° |
| C06 | C07 | H10 | H11 | 118.5° | 120.0° |
| C10 | C09 | N08 | C07 | 65.4° | 62.1° |
| C10 | C09 | N08 | H12 | 120.0° | 120.0° |
| C10 | C09 | N08 | H13 | 120.0° | 119.9° |
| C10 | C09 | N08 | C11 | 142.9° | 173.7° |
| C09 | C10 | H1 | H2 | 117.2° | 120.0° |
| C10 | C09 | H12 | H13 | 120.0° | 120.0° |
| C07 | N08 | C09 | C11 | 151.7° | 124.2° |
| C07 | N08 | C11 | C12 | 6.9° | 0.0° |
| C07 | N08 | C11 | C19 | 173.6° | 180.0° |
| N08 | C07 | C06 | H8 | 156.7° | 178.3° |
| N08 | C07 | C06 | H9 | 85.8° | 61.5° |
| N08 | C07 | H10 | H11 | 118.5° | 119.9° |
| C07 | N08 | C09 | H12 | 174.7° | 177.9° |
| C07 | N08 | C09 | H13 | 54.6° | 57.8° |
| C09 | N08 | C11 | C12 | 153.4° | 124.4° |
| C09 | N08 | C11 | C19 | 27.0° | 55.7° |
| N08 | C09 | C10 | H1 | 67.5° | 61.6° |
| N08 | C09 | C10 | H2 | 174.3° | 178.4° |
| C09 | N08 | C07 | H10 | 63.7° | 57.9° |
| C09 | N08 | C07 | H11 | 177.3° | 177.9° |
| N08 | C09 | H12 | H13 | 120.1° | 120.0° |
| N08 | C11 | C12 | C19 | 179.5° | 179.9° |
| N08 | C11 | C12 | N13 | 179.7° | 179.7° |
| N08 | C11 | C19 | C17 | 179.7° | 180.0° |
| C11 | N08 | C07 | H10 | 87.2° | 66.3° |
| C11 | N08 | C07 | H11 | 31.8° | 53.7° |
| C11 | N08 | C09 | H12 | 23.0° | 53.7° |
| C11 | N08 | C09 | H13 | 97.1° | 66.4° |
| N08 | C11 | C12 | H14 | 0.3° | 0.0° |
| N08 | C11 | C19 | H15 | 0.3° | 0.1° |
| C11 | C12 | N13 | H14 | 180.0° | 179.7° |
| C12 | C11 | C19 | C17 | 0.2° | 0.1° |
| C11 | C12 | N13 | C14 | 0.2° | 0.5° |
| C12 | C11 | C19 | H15 | 179.8° | 180.0° |
| C19 | C11 | C12 | N13 | 0.2° | 0.2° |
| C11 | C19 | C17 | H15 | 180.0° | 179.9° |
| C11 | C19 | C17 | C14 | 0.1° | 0.0° |
| C11 | C19 | C17 | CL1 | 180.0° | 179.7° |
| C19 | C11 | C12 | H14 | 179.8° | 180.0° |
| C12 | N13 | C14 | C17 | 0.1° | 0.6° |
| C12 | N13 | C14 | C15 | 180.0° | 179.5° |
| C19 | C17 | C14 | N13 | 0.1° | 0.3° |
| C19 | C17 | C14 | CL1 | 179.9° | 179.8° |
| C19 | C17 | C14 | C15 | 180.0° | 179.8° |
| N13 | C14 | C17 | C15 | 179.9° | 180.0° |
| N13 | C14 | C17 | CL1 | 180.0° | 180.0° |
| N13 | C14 | C15 | N16 | 49.6° | 84.2° |
| C14 | N13 | C12 | H14 | 179.8° | 179.7° |
| C17 | C14 | C15 | N16 | 130.3° | 95.8° |
| C14 | C17 | C19 | H15 | 179.9° | 180.0° |
| CL1 | C17 | C14 | C15 | 0.1° | 0.0° |
| CL1 | C17 | C19 | H15 | 0.0° | 0.2° |
| H1 | C10 | C09 | H12 | 52.5° | 58.4° |
| H1 | C10 | C09 | H13 | 172.5° | 178.5° |
| H2 | C10 | C09 | H12 | 65.7° | 61.6° |
| H2 | C10 | C09 | H13 | 54.3° | 58.5° |
| H4 | C24 | C25 | H16 | 0.1° | 0.1° |
| H5 | C01 | H6 | H7 | 120.0° | 120.1° |
| H8 | C06 | C07 | H10 | 36.2° | 58.3° |
| H8 | C06 | C07 | H11 | 82.8° | 61.7° |
| H9 | C06 | C07 | H10 | 153.7° | 178.5° |
| H9 | C06 | C07 | H11 | 34.7° | 58.4° |
