A81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C27 | doub | 1.22Å | 1.18Å | |
| BR | C29 | sing | 1.89Å | 1.94Å | |
| C27 | C29 | sing | 1.47Å | 1.39Å | |
| C27 | N26 | sing | 1.35Å | 1.33Å | |
| C29 | C23 | doub | 1.40Å | 1.42Å | |
| N26 | N24 | sing | 1.40Å | 1.41Å | |
| C23 | N24 | sing | 1.37Å | 1.30Å | |
| C23 | N22 | sing | 1.34Å | 1.35Å | |
| N24 | C25 | sing | 1.34Å | 1.36Å | |
| N22 | C21 | doub | 1.31Å | 1.32Å | |
| C25 | C20 | doub | 1.41Å | 1.39Å | |
| N06 | C05 | sing | 1.38Å | 1.32Å | Aromatic |
| N06 | N07 | sing | 1.29Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.39Å | |
| C20 | C05 | sing | 1.46Å | 1.38Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| N07 | C08 | doub | 1.33Å | 1.32Å | Aromatic |
| C04 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | N02 | sing | 1.48Å | 1.45Å | |
| C08 | C09 | sing | 1.48Å | 1.38Å | |
| N02 | O03 | doub | 1.32Å | 1.18Å | |
| N02 | O01 | sing | 1.32Å | 1.40Å | |
| C09 | C10 | sing | 1.41Å | 1.40Å | |
| C09 | C14 | doub | 1.39Å | 1.39Å | |
| C10 | N11 | doub | 1.31Å | 1.33Å | |
| C14 | N13 | sing | 1.34Å | 1.35Å | |
| N11 | C12 | sing | 1.34Å | 1.36Å | |
| N13 | C12 | sing | 1.37Å | 1.31Å | |
| N13 | N15 | sing | 1.40Å | 1.41Å | |
| C12 | C18 | doub | 1.40Å | 1.42Å | |
| N15 | C16 | sing | 1.35Å | 1.32Å | |
| C18 | C16 | sing | 1.41Å | 1.39Å | |
| C18 | BR2 | sing | 1.89Å | 1.94Å | |
| C16 | O17 | doub | 1.22Å | 1.19Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| N06 | H3 | sing | 0.97Å | 1.00Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N15 | H5 | sing | 0.97Å | 1.00Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| N26 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C27 | C29 | 126.3° | 126.5° |
| O28 | C27 | N26 | 125.9° | 126.4° |
| BR | C29 | C27 | 128.7° | 126.7° |
| BR | C29 | C23 | 124.9° | 126.7° |
| C29 | C27 | N26 | 107.8° | 107.1° |
| C27 | C29 | C23 | 106.4° | 106.6° |
| C27 | N26 | N24 | 108.7° | 109.1° |
| C27 | N26 | H8 | 125.6° | 125.5° |
| C29 | C23 | N24 | 108.4° | 107.9° |
| C29 | C23 | N22 | 128.8° | 130.8° |
| N26 | N24 | C23 | 108.7° | 109.4° |
| N26 | N24 | C25 | 132.1° | 130.6° |
| N24 | N26 | H8 | 125.6° | 125.5° |
| N24 | C23 | N22 | 122.8° | 121.3° |
| C23 | N24 | C25 | 119.2° | 120.1° |
| C23 | N22 | C21 | 121.0° | 121.5° |
| N24 | C25 | C20 | 119.8° | 119.1° |
| N24 | C25 | H7 | 120.1° | 120.5° |
| N22 | C21 | C20 | 118.6° | 119.5° |
| N22 | C21 | H2 | 120.7° | 120.2° |
| C25 | C20 | C21 | 118.6° | 118.6° |
| C25 | C20 | C05 | 121.5° | 120.7° |
| C20 | C25 | H7 | 120.1° | 120.5° |
| C05 | N06 | N07 | 108.8° | 109.6° |
| N06 | C05 | C20 | 127.3° | 126.8° |
| N06 | C05 | C04 | 107.9° | 106.4° |
| C05 | N06 | H3 | 125.6° | 125.2° |
| N06 | N07 | C08 | 108.7° | 110.8° |
| N07 | N06 | H3 | 125.6° | 125.2° |
| C21 | C20 | C05 | 120.0° | 120.7° |
| C20 | C21 | H2 | 120.7° | 120.3° |
| C20 | C05 | C04 | 124.9° | 126.8° |
| C05 | C04 | C08 | 106.7° | 105.4° |
| C05 | C04 | N02 | 127.3° | 127.2° |
| N07 | C08 | C04 | 108.0° | 107.8° |
| N07 | C08 | C09 | 126.6° | 126.1° |
| C08 | C04 | N02 | 126.0° | 127.3° |
| C04 | C08 | C09 | 125.4° | 126.1° |
| C04 | N02 | O03 | 120.4° | 120.0° |
| C04 | N02 | O01 | 119.1° | 119.9° |
| C08 | C09 | C10 | 121.4° | 120.6° |
| C08 | C09 | C14 | 120.2° | 120.6° |
| O03 | N02 | O01 | 120.5° | 120.0° |
| C10 | C09 | C14 | 118.4° | 118.8° |
| C09 | C10 | N11 | 119.5° | 119.8° |
| C09 | C10 | H1 | 120.2° | 120.1° |
| C09 | C14 | N13 | 119.3° | 119.0° |
| C09 | C14 | H4 | 120.3° | 120.5° |
| C10 | N11 | C12 | 120.1° | 121.2° |
| N11 | C10 | H1 | 120.2° | 120.1° |
| C14 | N13 | C12 | 120.3° | 120.2° |
| C14 | N13 | N15 | 130.7° | 131.6° |
| N13 | C14 | H4 | 120.3° | 120.5° |
| N11 | C12 | N13 | 122.3° | 121.0° |
| N11 | C12 | C18 | 130.3° | 131.4° |
| C12 | N13 | N15 | 109.0° | 108.3° |
| N13 | C12 | C18 | 107.4° | 107.5° |
| N13 | N15 | C16 | 108.9° | 108.6° |
| N13 | N15 | H5 | 125.5° | 125.7° |
| C12 | C18 | C16 | 106.9° | 107.5° |
| C12 | C18 | BR2 | 125.6° | 126.3° |
| N15 | C16 | C18 | 107.8° | 108.1° |
| N15 | C16 | O17 | 125.6° | 125.9° |
| C16 | N15 | H5 | 125.6° | 125.7° |
| C16 | C18 | BR2 | 127.5° | 126.2° |
| C18 | C16 | O17 | 126.6° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C27 | C29 | BR | 0.1° | 0.4° |
| O28 | C27 | C29 | N26 | 179.9° | 179.6° |
| O28 | C27 | C29 | C23 | 179.9° | 180.0° |
| O28 | C27 | N26 | N24 | 179.9° | 179.8° |
| O28 | C27 | N26 | H8 | 0.1° | 0.1° |
| BR | C29 | C27 | C23 | 179.8° | 179.6° |
| BR | C29 | C27 | N26 | 179.8° | 180.0° |
| BR | C29 | C23 | N24 | 179.8° | 180.0° |
| BR | C29 | C23 | N22 | 0.1° | 0.3° |
| C29 | C27 | N26 | N24 | 0.0° | 0.3° |
| C27 | C29 | C23 | N24 | 0.0° | 0.5° |
| C27 | C29 | C23 | N22 | 179.9° | 179.9° |
| C29 | C27 | N26 | H8 | 180.0° | 179.7° |
| N26 | C27 | C29 | C23 | 0.0° | 0.5° |
| C27 | N26 | N24 | H8 | 180.0° | 180.0° |
| C27 | N26 | N24 | C23 | 0.0° | 0.0° |
| C27 | N26 | N24 | C25 | 180.0° | 179.6° |
| C29 | C23 | N24 | N26 | 0.0° | 0.3° |
| C29 | C23 | N24 | N22 | 179.9° | 179.7° |
| C29 | C23 | N24 | C25 | 180.0° | 180.0° |
| C29 | C23 | N22 | C21 | 179.9° | 179.6° |
| N26 | N24 | C23 | C25 | 180.0° | 179.7° |
| N26 | N24 | C23 | N22 | 179.9° | 180.0° |
| N26 | N24 | C25 | C20 | 179.8° | 179.9° |
| N26 | N24 | C25 | H7 | 0.2° | 0.3° |
| N24 | C23 | N22 | C21 | 0.1° | 0.0° |
| C23 | N24 | C25 | C20 | 0.1° | 0.5° |
| C23 | N24 | C25 | H7 | 179.8° | 180.0° |
| C23 | N24 | N26 | H8 | 179.9° | 180.0° |
| N22 | C23 | N24 | C25 | 0.1° | 0.3° |
| C23 | N22 | C21 | C20 | 0.2° | 0.1° |
| C23 | N22 | C21 | H2 | 179.8° | 179.9° |
| N24 | C25 | C20 | H7 | 180.0° | 179.5° |
| N24 | C25 | C20 | C21 | 0.4° | 0.4° |
| N24 | C25 | C20 | C05 | 179.5° | 179.7° |
| C25 | N24 | N26 | H8 | 0.0° | 0.4° |
| N22 | C21 | C20 | C25 | 0.5° | 0.2° |
| N22 | C21 | C20 | H2 | 180.0° | 179.9° |
| N22 | C21 | C20 | C05 | 179.6° | 180.0° |
| C25 | C20 | C05 | N06 | 79.0° | 75.2° |
| C25 | C20 | C21 | C05 | 179.1° | 179.8° |
| C25 | C20 | C05 | C04 | 100.8° | 104.7° |
| C25 | C20 | C21 | H2 | 179.5° | 179.7° |
| C05 | N06 | N07 | H3 | 180.0° | 179.9° |
| N06 | C05 | C20 | C21 | 101.9° | 104.9° |
| N06 | C05 | C20 | C04 | 179.8° | 180.0° |
| C05 | N06 | N07 | C08 | 0.1° | 0.0° |
| N06 | C05 | C04 | C08 | 0.2° | 0.0° |
| N06 | C05 | C04 | N02 | 179.9° | 179.7° |
| N07 | N06 | C05 | C20 | 179.9° | 180.0° |
| N07 | N06 | C05 | C04 | 0.0° | 0.0° |
| N06 | N07 | C08 | C04 | 0.2° | 0.0° |
| N06 | N07 | C08 | C09 | 179.7° | 179.7° |
| C21 | C20 | C05 | C04 | 78.3° | 75.1° |
| C21 | C20 | C25 | H7 | 179.5° | 180.0° |
| C20 | C05 | C04 | C08 | 180.0° | 180.0° |
| C20 | C05 | C04 | N02 | 0.3° | 0.4° |
| C05 | C20 | C21 | H2 | 0.5° | 0.1° |
| C20 | C05 | N06 | H3 | 0.1° | 0.0° |
| C05 | C20 | C25 | H7 | 0.5° | 0.2° |
| C05 | C04 | C08 | N07 | 0.2° | 0.0° |
| C05 | C04 | C08 | N02 | 179.7° | 179.7° |
| C05 | C04 | C08 | C09 | 179.8° | 179.7° |
| C05 | C04 | N02 | O03 | 45.6° | 89.7° |
| C05 | C04 | N02 | O01 | 134.5° | 90.4° |
| C04 | C05 | N06 | H3 | 179.9° | 179.9° |
| N07 | C08 | C04 | C09 | 179.5° | 179.7° |
| N07 | C08 | C04 | N02 | 180.0° | 179.7° |
| N07 | C08 | C09 | C10 | 78.3° | 179.7° |
| N07 | C08 | C09 | C14 | 102.0° | 0.3° |
| C08 | N07 | N06 | H3 | 179.9° | 179.9° |
| C08 | C04 | N02 | O03 | 134.7° | 89.9° |
| C08 | C04 | N02 | O01 | 45.2° | 90.0° |
| C04 | C08 | C09 | C10 | 102.3° | 0.0° |
| C04 | C08 | C09 | C14 | 77.4° | 180.0° |
| N02 | C04 | C08 | C09 | 0.5° | 0.1° |
| C04 | N02 | O03 | O01 | 179.9° | 179.9° |
| C08 | C09 | C10 | C14 | 179.7° | 179.9° |
| C08 | C09 | C10 | N11 | 179.9° | 180.0° |
| C08 | C09 | C14 | N13 | 180.0° | 179.5° |
| C08 | C09 | C10 | H1 | 0.1° | 0.2° |
| C08 | C09 | C14 | H4 | 0.0° | 0.0° |
| C09 | C10 | N11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C14 | N13 | 0.3° | 0.6° |
| C09 | C10 | N11 | C12 | 0.3° | 0.3° |
| C10 | C09 | C14 | H4 | 179.7° | 180.0° |
| C14 | C09 | C10 | N11 | 0.4° | 0.0° |
| C09 | C14 | N13 | H4 | 180.0° | 179.4° |
| C09 | C14 | N13 | C12 | 0.1° | 0.9° |
| C09 | C14 | N13 | N15 | 179.8° | 179.9° |
| C14 | C09 | C10 | H1 | 179.6° | 179.7° |
| C10 | N11 | C12 | N13 | 0.1° | 0.0° |
| C10 | N11 | C12 | C18 | 179.9° | 180.0° |
| C14 | N13 | C12 | N11 | 0.0° | 0.5° |
| C14 | N13 | C12 | N15 | 179.9° | 179.4° |
| C14 | N13 | C12 | C18 | 180.0° | 179.4° |
| C14 | N13 | N15 | C16 | 180.0° | 179.3° |
| C14 | N13 | N15 | H5 | 0.0° | 0.7° |
| N11 | C12 | N13 | C18 | 180.0° | 180.0° |
| N11 | C12 | N13 | N15 | 180.0° | 180.0° |
| N11 | C12 | C18 | C16 | 180.0° | 180.0° |
| N11 | C12 | C18 | BR2 | 0.0° | 0.1° |
| C12 | N11 | C10 | H1 | 179.7° | 180.0° |
| C12 | N13 | N15 | C16 | 0.0° | 0.0° |
| N13 | C12 | C18 | C16 | 0.0° | 0.0° |
| N13 | C12 | C18 | BR2 | 180.0° | 180.0° |
| C12 | N13 | C14 | H4 | 179.9° | 179.7° |
| C12 | N13 | N15 | H5 | 180.0° | 180.0° |
| N15 | N13 | C12 | C18 | 0.0° | 0.0° |
| N13 | N15 | C16 | H5 | 180.0° | 180.0° |
| N13 | N15 | C16 | C18 | 0.0° | 0.0° |
| N13 | N15 | C16 | O17 | 180.0° | 180.0° |
| N15 | N13 | C14 | H4 | 0.1° | 0.4° |
| C12 | C18 | C16 | N15 | 0.0° | 0.0° |
| C12 | C18 | C16 | BR2 | 180.0° | 179.9° |
| C12 | C18 | C16 | O17 | 180.0° | 180.0° |
| N15 | C16 | C18 | O17 | 180.0° | 180.0° |
| N15 | C16 | C18 | BR2 | 180.0° | 180.0° |
| C18 | C16 | N15 | H5 | 180.0° | 180.0° |
| BR2 | C18 | C16 | O17 | 0.0° | 0.0° |
| O17 | C16 | N15 | H5 | 0.0° | 0.0° |
