A1BLZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.84Å | |
| C25 | C26 | sing | 1.51Å | 1.47Å | |
| F29 | C26 | sing | 1.40Å | 1.30Å | |
| S19 | C18 | sing | 1.81Å | 1.80Å | |
| C26 | F27 | sing | 1.40Å | 1.24Å | |
| C26 | F28 | sing | 1.40Å | 1.27Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.46Å | 1.43Å | |
| O30 | C15 | doub | 1.21Å | 1.24Å | |
| N16 | C15 | sing | 1.35Å | 1.48Å | |
| C15 | C13 | sing | 1.51Å | 1.61Å | |
| C31 | C13 | sing | 1.53Å | 1.51Å | |
| O32 | S02 | doub | 1.42Å | 1.36Å | |
| C13 | S02 | sing | 1.81Å | 1.79Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O01 | S02 | doub | 1.42Å | 1.44Å | |
| S02 | C03 | sing | 1.76Å | 1.86Å | |
| C03 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C07 | F08 | sing | 1.40Å | 1.32Å | |
| C07 | F09 | sing | 1.40Å | 1.24Å | |
| C07 | F10 | sing | 1.40Å | 1.26Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C22 | C23 | C24 | 119.2° | 120.1° |
| C23 | C22 | H4 | 119.7° | 120.0° |
| C22 | C23 | H14 | 120.4° | 119.9° |
| C22 | C21 | C20 | 122.2° | 119.9° |
| C22 | C21 | H3 | 118.9° | 120.1° |
| C21 | C22 | H4 | 119.7° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.1° |
| C23 | C24 | H5 | 120.0° | 119.9° |
| C24 | C23 | H14 | 120.4° | 119.9° |
| C21 | C20 | C25 | 115.9° | 119.9° |
| C21 | C20 | S19 | 116.4° | 120.1° |
| C20 | C21 | H3 | 118.9° | 120.0° |
| C24 | C25 | C20 | 122.0° | 119.9° |
| C24 | C25 | C26 | 119.2° | 120.0° |
| C25 | C24 | H5 | 120.0° | 120.0° |
| C25 | C20 | S19 | 127.7° | 120.0° |
| C20 | C25 | C26 | 118.7° | 120.1° |
| C20 | S19 | C18 | 119.7° | 103.0° |
| C25 | C26 | F29 | 110.1° | 109.5° |
| C25 | C26 | F27 | 107.5° | 109.5° |
| C25 | C26 | F28 | 111.5° | 109.5° |
| F29 | C26 | F27 | 104.0° | 109.5° |
| F29 | C26 | F28 | 116.8° | 109.5° |
| S19 | C18 | C17 | 122.6° | 109.4° |
| S19 | C18 | H12 | 106.1° | 109.5° |
| S19 | C18 | H13 | 106.1° | 109.4° |
| F27 | C26 | F28 | 106.2° | 109.5° |
| C18 | C17 | N16 | 120.0° | 109.5° |
| C18 | C17 | H1 | 106.8° | 109.5° |
| C18 | C17 | H2 | 106.8° | 109.5° |
| C17 | C18 | H12 | 106.1° | 109.5° |
| C17 | C18 | H13 | 106.1° | 109.4° |
| C17 | N16 | C15 | 125.1° | 120.0° |
| N16 | C17 | H1 | 106.8° | 109.5° |
| N16 | C17 | H2 | 106.8° | 109.5° |
| C17 | N16 | H18 | 117.5° | 120.0° |
| O30 | C15 | N16 | 117.8° | 120.0° |
| O30 | C15 | C13 | 120.9° | 120.0° |
| N16 | C15 | C13 | 121.3° | 120.0° |
| C15 | N16 | H18 | 117.4° | 120.0° |
| C15 | C13 | C31 | 106.6° | 109.5° |
| C15 | C13 | S02 | 117.5° | 109.4° |
| C15 | C13 | C14 | 112.2° | 109.5° |
| C31 | C13 | S02 | 107.5° | 109.5° |
| C31 | C13 | C14 | 111.7° | 109.5° |
| C13 | C31 | H15 | 109.5° | 109.4° |
| C13 | C31 | H16 | 109.5° | 109.5° |
| C13 | C31 | H17 | 109.4° | 109.5° |
| O32 | S02 | C13 | 104.3° | 110.6° |
| O32 | S02 | O01 | 100.1° | 121.0° |
| O32 | S02 | C03 | 115.8° | 104.3° |
| S02 | C13 | C14 | 101.3° | 109.5° |
| C13 | S02 | O01 | 107.5° | 110.6° |
| C13 | S02 | C03 | 122.2° | 104.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| O01 | S02 | C03 | 104.5° | 104.3° |
| S02 | C03 | C12 | 122.8° | 119.6° |
| S02 | C03 | N04 | 124.1° | 119.6° |
| C12 | C03 | N04 | 113.1° | 120.7° |
| C03 | C12 | C11 | 123.7° | 119.2° |
| C03 | C12 | H8 | 118.1° | 120.4° |
| C03 | N04 | C05 | 124.2° | 121.7° |
| C12 | C11 | C06 | 121.4° | 118.4° |
| C12 | C11 | H7 | 119.3° | 120.8° |
| C11 | C12 | H8 | 118.1° | 120.4° |
| N04 | C05 | C06 | 125.7° | 120.8° |
| N04 | C05 | H6 | 117.2° | 119.6° |
| C11 | C06 | C05 | 111.8° | 119.1° |
| C11 | C06 | C07 | 125.6° | 120.4° |
| C06 | C11 | H7 | 119.3° | 120.8° |
| C05 | C06 | C07 | 122.5° | 120.5° |
| C06 | C05 | H6 | 117.1° | 119.6° |
| C06 | C07 | F08 | 126.6° | 109.4° |
| C06 | C07 | F09 | 100.9° | 109.5° |
| C06 | C07 | F10 | 114.9° | 109.5° |
| F08 | C07 | F09 | 100.4° | 109.5° |
| F08 | C07 | F10 | 98.5° | 109.5° |
| F09 | C07 | F10 | 115.6° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H9 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H15 | C31 | H16 | 109.4° | 109.5° |
| H15 | C31 | H17 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H4 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 1.4° | 0.0° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C23 | C22 | C21 | H3 | 178.6° | 180.0° |
| C22 | C23 | C24 | H5 | 178.6° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 1.0° | 0.0° |
| C22 | C21 | C20 | S19 | 178.3° | 179.7° |
| C21 | C22 | C23 | H14 | 179.8° | 179.9° |
| C23 | C24 | C25 | H5 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 1.8° | 0.0° |
| C23 | C24 | C25 | C26 | 177.6° | 179.7° |
| C24 | C23 | C22 | H4 | 179.8° | 179.9° |
| C21 | C20 | C25 | C24 | 0.7° | 0.0° |
| C21 | C20 | C25 | S19 | 177.0° | 179.7° |
| C21 | C20 | C25 | C26 | 176.5° | 179.8° |
| C21 | C20 | S19 | C18 | 97.0° | 0.3° |
| C20 | C21 | C22 | H4 | 178.6° | 180.0° |
| C24 | C25 | C20 | C26 | 175.8° | 179.8° |
| C24 | C25 | C20 | S19 | 176.4° | 179.7° |
| C24 | C25 | C26 | F29 | 15.2° | 120.3° |
| C24 | C25 | C26 | F27 | 127.9° | 0.3° |
| C24 | C25 | C26 | F28 | 116.1° | 119.8° |
| C25 | C24 | C23 | H14 | 178.6° | 180.0° |
| C20 | C25 | C26 | F29 | 160.7° | 60.0° |
| C25 | C20 | S19 | C18 | 86.0° | 180.0° |
| C20 | C25 | C26 | F27 | 48.1° | 180.0° |
| C20 | C25 | C26 | F28 | 68.0° | 60.0° |
| C25 | C20 | C21 | H3 | 179.0° | 180.0° |
| C20 | C25 | C24 | H5 | 178.1° | 180.0° |
| S19 | C20 | C25 | C26 | 0.5° | 0.0° |
| C20 | S19 | C18 | C17 | 124.8° | 180.0° |
| S19 | C20 | C21 | H3 | 1.7° | 0.2° |
| C20 | S19 | C18 | H12 | 113.4° | 60.0° |
| C20 | S19 | C18 | H13 | 3.0° | 60.1° |
| C25 | C26 | F29 | F27 | 114.9° | 120.0° |
| C25 | C26 | F29 | F28 | 128.5° | 120.0° |
| C25 | C26 | F27 | F28 | 119.5° | 120.0° |
| C26 | C25 | C24 | H5 | 2.3° | 0.3° |
| F29 | C26 | F27 | F28 | 123.8° | 120.0° |
| S19 | C18 | C17 | H12 | 121.8° | 120.0° |
| S19 | C18 | C17 | H13 | 121.8° | 119.9° |
| S19 | C18 | C17 | N16 | 157.6° | 180.0° |
| S19 | C18 | C17 | H1 | 80.9° | 60.0° |
| S19 | C18 | C17 | H2 | 36.1° | 60.0° |
| S19 | C18 | H12 | H13 | 114.1° | 120.0° |
| C18 | C17 | N16 | H1 | 121.5° | 120.0° |
| C18 | C17 | N16 | H2 | 121.5° | 120.0° |
| C18 | C17 | N16 | C15 | 62.2° | 180.0° |
| C18 | C17 | H1 | H2 | 115.2° | 120.0° |
| C17 | C18 | H12 | H13 | 114.1° | 120.0° |
| C18 | C17 | N16 | H18 | 117.9° | 0.0° |
| C17 | N16 | C15 | O30 | 2.0° | 0.1° |
| C17 | N16 | C15 | H18 | 180.0° | 180.0° |
| C17 | N16 | C15 | C13 | 179.8° | 180.0° |
| N16 | C17 | H1 | H2 | 115.2° | 120.0° |
| N16 | C17 | C18 | H12 | 35.8° | 60.0° |
| N16 | C17 | C18 | H13 | 80.6° | 60.1° |
| O30 | C15 | N16 | C13 | 177.7° | 179.9° |
| O30 | C15 | C13 | C31 | 112.3° | 120.0° |
| O30 | C15 | C13 | S02 | 8.3° | 0.0° |
| O30 | C15 | C13 | C14 | 125.0° | 120.0° |
| O30 | C15 | N16 | H18 | 177.9° | 180.0° |
| N16 | C15 | C13 | C31 | 70.0° | 60.1° |
| N16 | C15 | C13 | S02 | 169.4° | 180.0° |
| N16 | C15 | C13 | C14 | 52.6° | 59.9° |
| C15 | N16 | C17 | H1 | 59.3° | 59.9° |
| C15 | N16 | C17 | H2 | 176.3° | 60.0° |
| C15 | C13 | C31 | S02 | 126.8° | 120.0° |
| C15 | C13 | C31 | C14 | 122.9° | 120.0° |
| C15 | C13 | S02 | O32 | 17.7° | 68.4° |
| C15 | C13 | S02 | C14 | 122.6° | 120.0° |
| C15 | C13 | S02 | O01 | 123.4° | 68.4° |
| C15 | C13 | S02 | C03 | 116.1° | 180.0° |
| C15 | C13 | C14 | H9 | 180.0° | 60.0° |
| C15 | C13 | C14 | H10 | 60.0° | 60.0° |
| C15 | C13 | C14 | H11 | 60.0° | 180.0° |
| C15 | C13 | C31 | H15 | 180.0° | 180.0° |
| C15 | C13 | C31 | H16 | 60.0° | 60.0° |
| C15 | C13 | C31 | H17 | 60.0° | 60.0° |
| C13 | C15 | N16 | H18 | 0.2° | 0.1° |
| C31 | C13 | S02 | O32 | 102.4° | 171.6° |
| C31 | C13 | S02 | C14 | 117.3° | 120.0° |
| C31 | C13 | S02 | O01 | 3.3° | 51.6° |
| C31 | C13 | S02 | C03 | 123.8° | 60.0° |
| C31 | C13 | C14 | H9 | 60.3° | 180.0° |
| C31 | C13 | C14 | H10 | 179.7° | 60.0° |
| C31 | C13 | C14 | H11 | 59.7° | 60.0° |
| C13 | C31 | H15 | H16 | 120.0° | 120.0° |
| C13 | C31 | H15 | H17 | 120.0° | 120.0° |
| C13 | C31 | H16 | H17 | 120.0° | 120.0° |
| O32 | S02 | C13 | O01 | 105.7° | 136.7° |
| O32 | S02 | C13 | C03 | 133.8° | 111.6° |
| O32 | S02 | C13 | C14 | 140.3° | 51.6° |
| O32 | S02 | O01 | C03 | 120.2° | 116.7° |
| O32 | S02 | C03 | C12 | 33.2° | 153.9° |
| O32 | S02 | C03 | N04 | 145.1° | 25.8° |
| C13 | S02 | O01 | C03 | 131.2° | 111.7° |
| C13 | S02 | C03 | C12 | 95.8° | 90.0° |
| C13 | S02 | C03 | N04 | 85.9° | 90.3° |
| S02 | C13 | C14 | H9 | 53.9° | 60.0° |
| S02 | C13 | C14 | H10 | 66.1° | 179.9° |
| S02 | C13 | C14 | H11 | 173.9° | 60.0° |
| S02 | C13 | C31 | H15 | 53.2° | 60.0° |
| S02 | C13 | C31 | H16 | 173.2° | 180.0° |
| S02 | C13 | C31 | H17 | 66.8° | 60.0° |
| C14 | C13 | S02 | O01 | 114.0° | 171.6° |
| C14 | C13 | S02 | C03 | 6.5° | 60.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.1° |
| C14 | C13 | C31 | H15 | 57.0° | 60.0° |
| C14 | C13 | C31 | H16 | 63.0° | 60.0° |
| C14 | C13 | C31 | H17 | 177.1° | 180.0° |
| O01 | S02 | C03 | C12 | 142.3° | 26.1° |
| O01 | S02 | C03 | N04 | 36.1° | 153.7° |
| S02 | C03 | C12 | N04 | 178.5° | 179.8° |
| S02 | C03 | C12 | C11 | 179.4° | 179.7° |
| S02 | C03 | N04 | C05 | 179.9° | 179.7° |
| S02 | C03 | C12 | H8 | 0.6° | 0.2° |
| C03 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C03 | N04 | C05 | 1.6° | 0.1° |
| C03 | C12 | C11 | C06 | 0.8° | 0.1° |
| C03 | C12 | C11 | H7 | 179.2° | 180.0° |
| N04 | C03 | C12 | C11 | 0.9° | 0.1° |
| C03 | N04 | C05 | C06 | 2.4° | 0.0° |
| C03 | N04 | C05 | H6 | 177.6° | 180.0° |
| N04 | C03 | C12 | H8 | 179.1° | 180.0° |
| C12 | C11 | C06 | H7 | 180.0° | 179.9° |
| C12 | C11 | C06 | C05 | 1.2° | 0.0° |
| C12 | C11 | C06 | C07 | 179.3° | 179.8° |
| N04 | C05 | C06 | C11 | 2.0° | 0.0° |
| N04 | C05 | C06 | H6 | 180.0° | 180.0° |
| N04 | C05 | C06 | C07 | 179.8° | 179.9° |
| C11 | C06 | C05 | C07 | 178.1° | 179.9° |
| C11 | C06 | C07 | F08 | 22.7° | 180.0° |
| C11 | C06 | C07 | F09 | 89.1° | 59.9° |
| C11 | C06 | C07 | F10 | 145.9° | 60.1° |
| C11 | C06 | C05 | H6 | 178.0° | 180.0° |
| C06 | C11 | C12 | H8 | 179.2° | 180.0° |
| C05 | C06 | C07 | F08 | 159.4° | 0.1° |
| C05 | C06 | C07 | F09 | 88.8° | 119.9° |
| C05 | C06 | C07 | F10 | 36.2° | 120.0° |
| C05 | C06 | C11 | H7 | 178.8° | 180.0° |
| C06 | C07 | F08 | F09 | 112.0° | 120.1° |
| C06 | C07 | F08 | F10 | 129.9° | 119.9° |
| C06 | C07 | F09 | F10 | 124.5° | 120.0° |
| C07 | C06 | C05 | H6 | 0.2° | 0.1° |
| C07 | C06 | C11 | H7 | 0.7° | 0.1° |
| F08 | C07 | F09 | F10 | 104.8° | 120.0° |
| H1 | C17 | C18 | H12 | 157.3° | 60.0° |
| H1 | C17 | C18 | H13 | 40.9° | 179.9° |
| H1 | C17 | N16 | H18 | 120.7° | 120.0° |
| H2 | C17 | C18 | H12 | 85.7° | 180.0° |
| H2 | C17 | C18 | H13 | 157.9° | 60.0° |
| H2 | C17 | N16 | H18 | 3.6° | 120.0° |
| H3 | C21 | C22 | H4 | 1.4° | 0.1° |
| H4 | C22 | C23 | H14 | 0.2° | 0.0° |
| H5 | C24 | C23 | H14 | 1.4° | 0.1° |
| H7 | C11 | C12 | H8 | 0.8° | 0.1° |
| H9 | C14 | H10 | H11 | 120.0° | 119.9° |
| H15 | C31 | H16 | H17 | 120.0° | 120.0° |






