3BW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.72Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.38Å | |
| O7 | C6 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | S15 | sing | 1.76Å | 1.76Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C17 | sing | 1.53Å | 1.54Å | |
| O24 | C23 | doub | 1.21Å | 1.24Å | |
| C21 | O20 | sing | 1.43Å | 1.44Å | |
| S15 | C16 | sing | 1.81Å | 1.81Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| C17 | C23 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C23 | N25 | sing | 1.35Å | 1.37Å | |
| O20 | C19 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| N25 | O26 | sing | 1.42Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| N25 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 118.6° | 120.0° |
| CL1 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C11 | C10 | H4 | 119.8° | 119.9° |
| C11 | C12 | C13 | 118.9° | 120.1° |
| C11 | C12 | H5 | 120.6° | 119.9° |
| C10 | C9 | C8 | 118.4° | 120.0° |
| C10 | C9 | H3 | 120.8° | 120.1° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C12 | C13 | C8 | 119.3° | 119.9° |
| C13 | C12 | H5 | 120.6° | 120.0° |
| C12 | C13 | H6 | 120.4° | 120.0° |
| C9 | C8 | C13 | 121.9° | 119.9° |
| C9 | C8 | O7 | 121.0° | 120.1° |
| C8 | C9 | H3 | 120.8° | 120.0° |
| C13 | C8 | O7 | 117.0° | 120.0° |
| C8 | C13 | H6 | 120.4° | 120.1° |
| C8 | O7 | C6 | 123.6° | 118.0° |
| O7 | C6 | C1 | 118.5° | 120.0° |
| O7 | C6 | C5 | 118.8° | 120.0° |
| C6 | C1 | C2 | 118.0° | 120.0° |
| C1 | C6 | C5 | 122.6° | 120.1° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C5 | C4 | 118.5° | 120.0° |
| C6 | C5 | H16 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C2 | C3 | S15 | 114.4° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C4 | C5 | H16 | 120.8° | 120.0° |
| C5 | C4 | H17 | 120.3° | 120.0° |
| C4 | C3 | S15 | 124.8° | 120.1° |
| C3 | C4 | H17 | 120.2° | 120.0° |
| C3 | S15 | C16 | 99.1° | 103.0° |
| C21 | C22 | C17 | 112.0° | 109.2° |
| C22 | C21 | O20 | 109.2° | 109.5° |
| C22 | C21 | H11 | 109.6° | 109.5° |
| C22 | C21 | H12 | 109.6° | 109.5° |
| C21 | C22 | H13 | 108.8° | 109.5° |
| C21 | C22 | H14 | 108.8° | 109.5° |
| C22 | C17 | C16 | 114.9° | 109.5° |
| C22 | C17 | C23 | 107.3° | 109.6° |
| C22 | C17 | C18 | 105.8° | 109.0° |
| C17 | C22 | H13 | 108.8° | 109.5° |
| C17 | C22 | H14 | 108.8° | 109.5° |
| O24 | C23 | C17 | 123.6° | 120.0° |
| O24 | C23 | N25 | 124.6° | 120.0° |
| C21 | O20 | C19 | 109.7° | 114.1° |
| O20 | C21 | H11 | 109.5° | 109.5° |
| O20 | C21 | H12 | 109.5° | 109.5° |
| S15 | C16 | C17 | 108.3° | 109.5° |
| S15 | C16 | H7 | 109.8° | 109.4° |
| S15 | C16 | H8 | 109.8° | 109.5° |
| C16 | C17 | C23 | 107.0° | 109.6° |
| C16 | C17 | C18 | 109.6° | 109.5° |
| C17 | C16 | H7 | 109.8° | 109.5° |
| C17 | C16 | H8 | 109.8° | 109.5° |
| C23 | C17 | C18 | 112.2° | 109.5° |
| C17 | C23 | N25 | 111.6° | 120.0° |
| C17 | C18 | C19 | 113.4° | 109.2° |
| C17 | C18 | H18 | 108.5° | 109.5° |
| C17 | C18 | H19 | 108.5° | 109.5° |
| C23 | N25 | O26 | 111.5° | 120.0° |
| C23 | N25 | H15 | 124.3° | 120.0° |
| O20 | C19 | C18 | 110.8° | 109.4° |
| O20 | C19 | H9 | 109.2° | 109.5° |
| O20 | C19 | H10 | 109.1° | 109.5° |
| C18 | C19 | H9 | 109.1° | 109.5° |
| C18 | C19 | H10 | 109.1° | 109.5° |
| C19 | C18 | H18 | 108.5° | 109.5° |
| C19 | C18 | H19 | 108.5° | 109.6° |
| O26 | N25 | H15 | 124.3° | 120.0° |
| N25 | O26 | H20 | 109.5° | 114.0° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.6° |
| H18 | C18 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 179.8° | 180.0° |
| CL1 | C11 | C10 | C9 | 179.9° | 179.9° |
| CL1 | C11 | C12 | C13 | 178.3° | 179.7° |
| CL1 | C11 | C10 | H4 | 0.0° | 0.0° |
| CL1 | C11 | C12 | H5 | 1.7° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.5° | 0.3° |
| C11 | C10 | C9 | C8 | 1.4° | 0.0° |
| C11 | C10 | C9 | H3 | 178.6° | 180.0° |
| C10 | C11 | C12 | H5 | 178.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.7° |
| C11 | C12 | C13 | C8 | 2.1° | 0.6° |
| C12 | C11 | C10 | H4 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 177.9° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.8° | 0.3° |
| C10 | C9 | C8 | O7 | 175.1° | 180.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.6° |
| C12 | C13 | C8 | H6 | 180.0° | 179.4° |
| C12 | C13 | C8 | O7 | 177.0° | 179.7° |
| C9 | C8 | C13 | O7 | 176.0° | 179.8° |
| C9 | C8 | O7 | C6 | 39.8° | 87.4° |
| C8 | C9 | C10 | H4 | 178.6° | 180.0° |
| C9 | C8 | C13 | H6 | 179.0° | 180.0° |
| C13 | C8 | O7 | C6 | 144.1° | 92.8° |
| C13 | C8 | C9 | H3 | 179.2° | 179.8° |
| C8 | C13 | C12 | H5 | 177.9° | 179.7° |
| C8 | O7 | C6 | C1 | 52.2° | 4.1° |
| C8 | O7 | C6 | C5 | 130.9° | 175.9° |
| O7 | C8 | C9 | H3 | 4.9° | 0.0° |
| O7 | C8 | C13 | H6 | 3.0° | 0.2° |
| O7 | C6 | C1 | C5 | 176.8° | 180.0° |
| O7 | C6 | C1 | C2 | 175.9° | 180.0° |
| O7 | C6 | C5 | C4 | 176.7° | 180.0° |
| O7 | C6 | C1 | H1 | 4.1° | 0.2° |
| O7 | C6 | C5 | H16 | 3.3° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | S15 | 176.3° | 180.0° |
| C6 | C5 | C4 | H16 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C5 | C6 | C1 | H1 | 179.1° | 179.8° |
| C6 | C5 | C4 | H17 | 179.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C2 | C3 | C4 | S15 | 176.1° | 180.0° |
| C2 | C3 | S15 | C16 | 148.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.8° |
| C2 | C3 | C4 | H17 | 178.9° | 179.9° |
| C5 | C4 | C3 | H17 | 180.0° | 179.9° |
| C5 | C4 | C3 | S15 | 175.1° | 179.9° |
| C4 | C3 | S15 | C16 | 35.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H16 | 179.1° | 180.0° |
| C3 | S15 | C16 | C17 | 157.2° | 180.0° |
| S15 | C3 | C2 | H2 | 3.7° | 0.0° |
| C3 | S15 | C16 | H7 | 37.4° | 60.0° |
| C3 | S15 | C16 | H8 | 83.0° | 60.0° |
| S15 | C3 | C4 | H17 | 5.0° | 0.0° |
| C21 | C22 | C17 | H13 | 120.4° | 119.9° |
| C21 | C22 | C17 | H14 | 120.4° | 119.9° |
| C22 | C21 | O20 | H11 | 120.0° | 120.1° |
| C22 | C21 | O20 | H12 | 120.0° | 120.0° |
| C21 | C22 | C17 | C16 | 174.3° | 176.8° |
| C21 | C22 | C17 | C23 | 66.8° | 62.9° |
| C21 | C22 | C17 | C18 | 53.2° | 57.0° |
| C22 | C21 | O20 | C19 | 64.1° | 61.1° |
| C22 | C21 | H11 | H12 | 120.1° | 120.0° |
| C21 | C22 | H13 | H14 | 118.8° | 120.2° |
| C22 | C17 | C23 | O24 | 37.5° | 126.2° |
| C17 | C22 | C21 | O20 | 61.7° | 57.6° |
| C22 | C17 | C16 | S15 | 60.2° | 176.3° |
| C22 | C17 | C16 | C23 | 119.1° | 120.3° |
| C22 | C17 | C16 | C18 | 119.0° | 119.5° |
| C22 | C17 | C23 | C18 | 115.8° | 119.6° |
| C22 | C17 | C23 | N25 | 146.8° | 53.9° |
| C22 | C17 | C18 | C19 | 50.9° | 57.0° |
| C22 | C17 | C16 | H7 | 59.6° | 56.3° |
| C22 | C17 | C16 | H8 | 180.0° | 63.7° |
| C17 | C22 | C21 | H11 | 178.4° | 177.6° |
| C17 | C22 | C21 | H12 | 58.3° | 62.4° |
| C17 | C22 | H13 | H14 | 118.8° | 120.2° |
| C22 | C17 | C18 | H18 | 171.5° | 62.9° |
| C22 | C17 | C18 | H19 | 69.7° | 177.0° |
| O24 | C23 | C17 | C16 | 86.4° | 113.6° |
| O24 | C23 | C17 | N25 | 175.7° | 180.0° |
| O24 | C23 | C17 | C18 | 153.3° | 6.6° |
| O24 | C23 | N25 | O26 | 3.6° | 5.0° |
| O24 | C23 | N25 | H15 | 176.4° | 175.0° |
| C21 | O20 | C19 | C18 | 61.9° | 61.1° |
| C21 | O20 | C19 | H9 | 177.9° | 58.8° |
| C21 | O20 | C19 | H10 | 58.3° | 178.9° |
| O20 | C21 | H11 | H12 | 120.1° | 120.0° |
| O20 | C21 | C22 | H13 | 178.0° | 177.5° |
| O20 | C21 | C22 | H14 | 58.7° | 62.3° |
| S15 | C16 | C17 | H7 | 119.8° | 119.9° |
| S15 | C16 | C17 | H8 | 119.8° | 120.1° |
| S15 | C16 | C17 | C23 | 179.3° | 56.0° |
| S15 | C16 | C17 | C18 | 58.8° | 64.2° |
| S15 | C16 | H7 | H8 | 120.6° | 120.0° |
| C16 | C17 | C23 | C18 | 120.3° | 120.2° |
| C16 | C17 | C23 | N25 | 89.3° | 66.4° |
| C16 | C17 | C18 | C19 | 175.4° | 176.8° |
| C17 | C16 | H7 | H8 | 120.6° | 120.0° |
| C16 | C17 | C22 | H13 | 65.3° | 63.3° |
| C16 | C17 | C22 | H14 | 53.9° | 56.9° |
| C16 | C17 | C18 | H18 | 64.0° | 56.9° |
| C16 | C17 | C18 | H19 | 54.8° | 63.2° |
| C23 | C17 | C18 | C19 | 65.9° | 63.0° |
| C17 | C23 | N25 | O26 | 172.1° | 175.0° |
| C23 | C17 | C16 | H7 | 59.5° | 64.0° |
| C23 | C17 | C16 | H8 | 60.9° | 176.0° |
| C23 | C17 | C22 | H13 | 53.6° | 57.0° |
| C23 | C17 | C22 | H14 | 172.8° | 177.2° |
| C17 | C23 | N25 | H15 | 7.9° | 5.0° |
| C23 | C17 | C18 | H18 | 54.7° | 177.1° |
| C23 | C17 | C18 | H19 | 173.6° | 57.0° |
| C18 | C17 | C23 | N25 | 31.0° | 173.5° |
| C17 | C18 | C19 | O20 | 56.8° | 57.6° |
| C17 | C18 | C19 | H18 | 120.6° | 119.9° |
| C17 | C18 | C19 | H19 | 120.6° | 119.9° |
| C18 | C17 | C16 | H7 | 178.6° | 175.8° |
| C18 | C17 | C16 | H8 | 61.0° | 55.8° |
| C17 | C18 | C19 | H9 | 177.1° | 62.3° |
| C17 | C18 | C19 | H10 | 63.3° | 177.6° |
| C18 | C17 | C22 | H13 | 173.5° | 176.9° |
| C18 | C17 | C22 | H14 | 67.2° | 62.9° |
| C17 | C18 | H18 | H19 | 118.2° | 120.1° |
| C23 | N25 | O26 | H15 | 180.0° | 180.0° |
| C23 | N25 | O26 | H20 | 1.6° | 180.0° |
| O20 | C19 | C18 | H9 | 120.2° | 119.9° |
| O20 | C19 | C18 | H10 | 120.2° | 120.0° |
| O20 | C19 | H9 | H10 | 119.4° | 120.0° |
| C19 | O20 | C21 | H11 | 175.9° | 178.8° |
| C19 | O20 | C21 | H12 | 55.9° | 58.9° |
| O20 | C19 | C18 | H18 | 177.4° | 62.3° |
| O20 | C19 | C18 | H19 | 63.7° | 177.6° |
| C18 | C19 | H9 | H10 | 119.4° | 120.1° |
| C19 | C18 | H18 | H19 | 118.2° | 120.2° |
| H1 | C1 | C2 | H2 | 0.7° | 0.2° |
| H3 | C9 | C10 | H4 | 1.4° | 0.0° |
| H5 | C12 | C13 | H6 | 2.1° | 0.3° |
| H9 | C19 | C18 | H18 | 62.3° | 177.8° |
| H9 | C19 | C18 | H19 | 56.5° | 57.6° |
| H10 | C19 | C18 | H18 | 57.3° | 57.7° |
| H10 | C19 | C18 | H19 | 176.1° | 62.5° |
| H11 | C21 | C22 | H13 | 58.0° | 62.5° |
| H11 | C21 | C22 | H14 | 61.2° | 57.7° |
| H12 | C21 | C22 | H13 | 62.1° | 57.5° |
| H12 | C21 | C22 | H14 | 178.7° | 177.7° |
| H15 | N25 | O26 | H20 | 178.4° | 0.1° |
| H16 | C5 | C4 | H17 | 1.0° | 0.1° |
