A1BBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.36Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.36Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C29 | doub | 1.42Å | 1.41Å | Aromatic |
| C24 | N23 | sing | 1.34Å | 1.37Å | Aromatic |
| C29 | C20 | sing | 1.42Å | 1.44Å | Aromatic |
| N23 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.38Å | 1.35Å | |
| C20 | N21 | doub | 1.33Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.40Å | |
| C30 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | N14 | trip | 1.14Å | 1.15Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 120.7° | 121.1° |
| C26 | C25 | C24 | 120.4° | 119.6° |
| C25 | C26 | H10 | 119.7° | 119.5° |
| C26 | C25 | H16 | 119.8° | 120.2° |
| C26 | C27 | C28 | 120.5° | 120.9° |
| C27 | C26 | H10 | 119.6° | 119.5° |
| C26 | C27 | H17 | 119.8° | 119.6° |
| C25 | C24 | C29 | 119.0° | 119.3° |
| C25 | C24 | N23 | 118.6° | 122.0° |
| C24 | C25 | H16 | 119.8° | 120.2° |
| C27 | C28 | C29 | 120.8° | 119.5° |
| C27 | C28 | H11 | 119.6° | 120.3° |
| C28 | C27 | H17 | 119.7° | 119.6° |
| C28 | C29 | C24 | 118.6° | 119.7° |
| C28 | C29 | C20 | 125.7° | 122.1° |
| C29 | C28 | H11 | 119.6° | 120.2° |
| C29 | C24 | N23 | 122.3° | 118.8° |
| C24 | C29 | C20 | 115.7° | 118.2° |
| C24 | N23 | C22 | 115.3° | 120.4° |
| C29 | C20 | N19 | 119.5° | 120.9° |
| C29 | C20 | N21 | 121.4° | 118.2° |
| N23 | C22 | N21 | 128.6° | 123.0° |
| N23 | C22 | H9 | 115.7° | 118.5° |
| C22 | N21 | C20 | 116.7° | 121.5° |
| N21 | C22 | H9 | 115.7° | 118.5° |
| N19 | C20 | N21 | 119.0° | 120.9° |
| C20 | N19 | C18 | 131.8° | 120.0° |
| C20 | N19 | H15 | 114.1° | 120.0° |
| N19 | C18 | C30 | 118.1° | 119.9° |
| N19 | C18 | C17 | 121.4° | 119.9° |
| C18 | N19 | H15 | 114.1° | 120.1° |
| C18 | C30 | C31 | 120.4° | 120.1° |
| C30 | C18 | C17 | 119.3° | 120.1° |
| C18 | C30 | H18 | 119.8° | 120.0° |
| C30 | C31 | C15 | 120.7° | 119.9° |
| C31 | C30 | H18 | 119.8° | 119.9° |
| C30 | C31 | H19 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C18 | C17 | H8 | 119.9° | 120.0° |
| C31 | C15 | C16 | 118.7° | 119.9° |
| C31 | C15 | C2 | 121.2° | 120.1° |
| C15 | C31 | H19 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.7° | 119.9° |
| C16 | C17 | H8 | 119.9° | 119.9° |
| C17 | C16 | H14 | 119.6° | 120.1° |
| C16 | C15 | C2 | 120.1° | 120.0° |
| C15 | C16 | H14 | 119.6° | 120.1° |
| C15 | C2 | N3 | 117.2° | 120.0° |
| C15 | C2 | O1 | 121.2° | 120.0° |
| N3 | C2 | O1 | 121.6° | 120.0° |
| C2 | N3 | C4 | 121.2° | 120.0° |
| C2 | N3 | H1 | 119.4° | 120.0° |
| N3 | C4 | C5 | 114.8° | 110.3° |
| N3 | C4 | C8 | 114.1° | 110.3° |
| C4 | N3 | H1 | 119.4° | 120.0° |
| N3 | C4 | H2 | 109.2° | 110.3° |
| C4 | C5 | C6 | 102.1° | 102.3° |
| C5 | C4 | C8 | 101.7° | 105.2° |
| C5 | C4 | H2 | 108.2° | 110.4° |
| C4 | C5 | H3 | 111.3° | 110.8° |
| C4 | C5 | H4 | 111.3° | 110.8° |
| C5 | C6 | C7 | 103.2° | 105.2° |
| C6 | C5 | H3 | 111.3° | 110.8° |
| C6 | C5 | H4 | 111.3° | 110.8° |
| C5 | C6 | H5 | 111.0° | 110.3° |
| C5 | C6 | H6 | 111.0° | 110.3° |
| C4 | C8 | C9 | 131.3° | 130.3° |
| C4 | C8 | C7 | 107.9° | 109.7° |
| C8 | C4 | H2 | 108.5° | 110.3° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C8 | C9 | C10 | 119.6° | 120.5° |
| C8 | C9 | H12 | 120.2° | 119.8° |
| C8 | C7 | C6 | 110.4° | 109.8° |
| C8 | C7 | C12 | 120.1° | 119.8° |
| C6 | C7 | C12 | 128.6° | 130.4° |
| C7 | C6 | H5 | 111.0° | 110.3° |
| C7 | C6 | H6 | 111.0° | 110.3° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C10 | C9 | H12 | 120.2° | 119.7° |
| C7 | C12 | C11 | 119.1° | 119.9° |
| C7 | C12 | C13 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.8° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.1° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C12 | C11 | H13 | 119.9° | 120.1° |
| C12 | C13 | N14 | 176.4° | 180.0° |
| H3 | C5 | H4 | 109.5° | 110.9° |
| H5 | C6 | H6 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H10 | 180.0° | 180.0° |
| C26 | C25 | C24 | H16 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C24 | C29 | 0.3° | 0.0° |
| C26 | C25 | C24 | N23 | 177.0° | 180.0° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H11 | 180.0° | 179.9° |
| C27 | C26 | C25 | H16 | 179.9° | 179.9° |
| C25 | C24 | C29 | C28 | 0.3° | 0.1° |
| C25 | C24 | C29 | N23 | 177.1° | 179.9° |
| C25 | C24 | C29 | C20 | 177.4° | 180.0° |
| C25 | C24 | N23 | C22 | 177.2° | 179.7° |
| C24 | C25 | C26 | H10 | 179.9° | 180.0° |
| C27 | C28 | C29 | H11 | 180.0° | 179.9° |
| C27 | C28 | C29 | C24 | 0.2° | 0.1° |
| C27 | C28 | C29 | C20 | 176.9° | 180.0° |
| C28 | C27 | C26 | H10 | 180.0° | 180.0° |
| C28 | C29 | C24 | C20 | 177.0° | 179.9° |
| C28 | C29 | C24 | N23 | 176.8° | 180.0° |
| C28 | C29 | C20 | N19 | 8.0° | 0.1° |
| C28 | C29 | C20 | N21 | 176.4° | 179.7° |
| C29 | C28 | C27 | H17 | 179.9° | 180.0° |
| C29 | C24 | N23 | C22 | 0.0° | 0.4° |
| C24 | C29 | C20 | N19 | 175.2° | 180.0° |
| C24 | C29 | C20 | N21 | 0.4° | 0.3° |
| C24 | C29 | C28 | H11 | 179.8° | 180.0° |
| C29 | C24 | C25 | H16 | 179.7° | 179.9° |
| N23 | C24 | C29 | C20 | 0.2° | 0.1° |
| C24 | N23 | C22 | N21 | 0.0° | 0.4° |
| C24 | N23 | C22 | H9 | 180.0° | 179.7° |
| N23 | C24 | C25 | H16 | 3.0° | 0.0° |
| C29 | C20 | N21 | C22 | 0.4° | 0.3° |
| C29 | C20 | N19 | N21 | 175.7° | 179.7° |
| C29 | C20 | N19 | C18 | 170.0° | 174.2° |
| C20 | C29 | C28 | H11 | 3.1° | 0.1° |
| C29 | C20 | N19 | H15 | 10.1° | 5.8° |
| N23 | C22 | N21 | H9 | 180.0° | 179.9° |
| N23 | C22 | N21 | C20 | 0.1° | 0.0° |
| C22 | N21 | C20 | N19 | 175.2° | 180.0° |
| C20 | N19 | C18 | H15 | 180.0° | 180.0° |
| C20 | N19 | C18 | C30 | 167.8° | 36.0° |
| C20 | N19 | C18 | C17 | 25.1° | 144.5° |
| N21 | C20 | N19 | C18 | 14.4° | 6.1° |
| C20 | N21 | C22 | H9 | 179.8° | 179.9° |
| N21 | C20 | N19 | H15 | 165.6° | 173.9° |
| N19 | C18 | C30 | C17 | 167.4° | 179.4° |
| N19 | C18 | C30 | C31 | 166.9° | 179.8° |
| N19 | C18 | C17 | C16 | 166.5° | 180.0° |
| N19 | C18 | C17 | H8 | 13.5° | 0.1° |
| N19 | C18 | C30 | H18 | 13.1° | 0.6° |
| C18 | C30 | C31 | H18 | 180.0° | 179.2° |
| C18 | C30 | C31 | C15 | 0.2° | 0.5° |
| C30 | C18 | C17 | C16 | 0.5° | 0.5° |
| C30 | C18 | C17 | H8 | 179.5° | 179.5° |
| C30 | C18 | N19 | H15 | 12.2° | 144.0° |
| C18 | C30 | C31 | H19 | 179.8° | 179.4° |
| C31 | C30 | C18 | C17 | 0.5° | 0.8° |
| C30 | C31 | C15 | H19 | 180.0° | 180.0° |
| C30 | C31 | C15 | C16 | 0.2° | 0.0° |
| C30 | C31 | C15 | C2 | 178.8° | 179.8° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H14 | 179.9° | 180.0° |
| C17 | C18 | N19 | H15 | 154.9° | 35.5° |
| C17 | C18 | C30 | H18 | 179.4° | 180.0° |
| C31 | C15 | C16 | C17 | 0.3° | 0.3° |
| C31 | C15 | C16 | C2 | 179.0° | 179.8° |
| C31 | C15 | C2 | N3 | 26.6° | 0.2° |
| C31 | C15 | C2 | O1 | 153.3° | 179.7° |
| C31 | C15 | C16 | H14 | 179.7° | 179.7° |
| C15 | C31 | C30 | H18 | 179.8° | 179.7° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C2 | 178.7° | 179.9° |
| C16 | C15 | C2 | N3 | 152.3° | 180.0° |
| C16 | C15 | C2 | O1 | 27.8° | 0.1° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | C31 | H19 | 179.8° | 180.0° |
| C15 | C2 | N3 | O1 | 179.9° | 179.9° |
| C15 | C2 | N3 | C4 | 178.6° | 179.9° |
| C15 | C2 | N3 | H1 | 1.4° | 0.3° |
| C2 | C15 | C16 | H14 | 1.3° | 0.1° |
| C2 | C15 | C31 | H19 | 1.2° | 0.2° |
| C2 | N3 | C4 | H1 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 124.1° | 157.5° |
| C2 | N3 | C4 | C8 | 119.1° | 86.7° |
| C2 | N3 | C4 | H2 | 2.5° | 35.3° |
| O1 | C2 | N3 | C4 | 1.5° | 0.0° |
| O1 | C2 | N3 | H1 | 178.5° | 179.6° |
| N3 | C4 | C5 | C8 | 123.7° | 118.9° |
| N3 | C4 | C5 | H2 | 122.1° | 122.1° |
| N3 | C4 | C5 | C6 | 161.5° | 92.6° |
| N3 | C4 | C8 | H2 | 121.9° | 122.1° |
| N3 | C4 | C8 | C9 | 25.6° | 78.2° |
| N3 | C4 | C8 | C7 | 155.9° | 101.8° |
| N3 | C4 | C5 | H3 | 42.7° | 25.6° |
| N3 | C4 | C5 | H4 | 79.7° | 149.2° |
| C4 | C5 | C6 | H3 | 118.8° | 118.2° |
| C4 | C5 | C6 | H4 | 118.8° | 118.2° |
| C5 | C4 | C8 | H2 | 113.9° | 119.0° |
| C5 | C4 | C8 | C9 | 149.7° | 162.8° |
| C5 | C4 | C8 | C7 | 31.8° | 17.2° |
| C4 | C5 | C6 | C7 | 31.0° | 26.3° |
| C5 | C4 | N3 | H1 | 55.9° | 22.2° |
| C4 | C5 | H3 | H4 | 123.4° | 123.6° |
| C4 | C5 | C6 | H5 | 149.9° | 92.6° |
| C4 | C5 | C6 | H6 | 88.0° | 145.2° |
| C6 | C5 | C4 | C8 | 37.8° | 26.3° |
| C5 | C6 | C7 | C8 | 12.3° | 17.2° |
| C5 | C6 | C7 | H5 | 119.0° | 118.9° |
| C5 | C6 | C7 | H6 | 119.0° | 118.9° |
| C5 | C6 | C7 | C12 | 156.6° | 162.8° |
| C6 | C5 | C4 | H2 | 76.3° | 145.2° |
| C6 | C5 | H3 | H4 | 123.4° | 123.5° |
| C5 | C6 | H5 | H6 | 122.9° | 122.1° |
| C4 | C8 | C9 | C7 | 178.3° | 180.0° |
| C4 | C8 | C7 | C6 | 12.3° | 0.0° |
| C4 | C8 | C9 | C10 | 177.8° | 180.0° |
| C4 | C8 | C7 | C12 | 177.7° | 180.0° |
| C8 | C4 | N3 | H1 | 61.0° | 93.6° |
| C8 | C4 | C5 | H3 | 81.0° | 144.5° |
| C8 | C4 | C5 | H4 | 156.6° | 91.9° |
| C4 | C8 | C9 | H12 | 2.2° | 0.1° |
| C9 | C8 | C7 | C6 | 169.0° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 1.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C4 | H2 | 96.4° | 43.8° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| C8 | C7 | C6 | C12 | 168.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C7 | C12 | C11 | 1.1° | 0.0° |
| C8 | C7 | C12 | C13 | 174.0° | 180.0° |
| C7 | C8 | C4 | H2 | 82.2° | 136.2° |
| C8 | C7 | C6 | H5 | 131.3° | 101.7° |
| C8 | C7 | C6 | H6 | 106.7° | 136.1° |
| C7 | C8 | C9 | H12 | 179.4° | 180.0° |
| C6 | C7 | C12 | C11 | 166.8° | 180.0° |
| C6 | C7 | C12 | C13 | 18.1° | 0.0° |
| C7 | C6 | C5 | H3 | 87.8° | 144.5° |
| C7 | C6 | C5 | H4 | 149.7° | 91.9° |
| C7 | C6 | H5 | H6 | 122.9° | 122.2° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.4° | 0.2° |
| C9 | C10 | C11 | H13 | 179.6° | 179.8° |
| C7 | C12 | C11 | C10 | 0.8° | 0.1° |
| C7 | C12 | C11 | C13 | 175.0° | 180.0° |
| C7 | C12 | C13 | N14 | 10.4° | 70.0° |
| C12 | C7 | C6 | H5 | 37.6° | 78.3° |
| C12 | C7 | C6 | H6 | 84.4° | 43.9° |
| C7 | C12 | C11 | H13 | 179.2° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 174.2° | 179.9° |
| C11 | C10 | C9 | H12 | 179.8° | 179.9° |
| C11 | C12 | C13 | N14 | 174.6° | 110.0° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C13 | C12 | C11 | H13 | 5.8° | 0.1° |
| H1 | N3 | C4 | H2 | 177.5° | 144.3° |
| H2 | C4 | C5 | H3 | 164.8° | 96.6° |
| H2 | C4 | C5 | H4 | 42.4° | 27.1° |
| H3 | C5 | C6 | H5 | 31.1° | 25.6° |
| H3 | C5 | C6 | H6 | 153.2° | 96.6° |
| H4 | C5 | C6 | H5 | 91.3° | 149.2° |
| H4 | C5 | C6 | H6 | 30.8° | 27.0° |
| H7 | C10 | C9 | H12 | 0.2° | 0.1° |
| H7 | C10 | C11 | H13 | 0.3° | 0.0° |
| H8 | C17 | C16 | H14 | 0.1° | 0.0° |
| H10 | C26 | C25 | H16 | 0.1° | 0.1° |
| H10 | C26 | C27 | H17 | 0.0° | 0.0° |
| H11 | C28 | C27 | H17 | 0.0° | 0.1° |
| H18 | C30 | C31 | H19 | 0.2° | 0.3° |
