A1BM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C02 | N04 | sing | 1.35Å | 1.46Å | |
| N04 | C05 | sing | 1.47Å | 1.40Å | |
| N04 | C09 | sing | 1.47Å | 1.41Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | N07 | sing | 1.47Å | 1.49Å | |
| N07 | C08 | sing | 1.47Å | 1.50Å | |
| N07 | C10 | sing | 1.39Å | 1.45Å | |
| C08 | C09 | sing | 1.54Å | 1.53Å | |
| C10 | N11 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.48Å | 1.53Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N16 | sing | 1.48Å | 1.45Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N16 | O17 | doub | 1.22Å | 1.17Å | |
| N16 | O18 | doub | 1.22Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.47Å | 1.52Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | F25 | sing | 1.35Å | 1.37Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.31Å | |
| C27 | S33 | sing | 1.77Å | 1.87Å | |
| C28 | O29 | doub | 1.22Å | 1.17Å | |
| C28 | N30 | sing | 1.32Å | 1.50Å | |
| N30 | C31 | sing | 1.34Å | 1.22Å | |
| C31 | O32 | doub | 1.22Å | 1.18Å | |
| C31 | S33 | sing | 1.77Å | 1.57Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.47Å | 1.75Å | |
| N30 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 120.8° | 120.0° |
| C01 | C02 | N04 | 120.4° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| O03 | C02 | N04 | 118.9° | 120.0° |
| C02 | N04 | C05 | 122.6° | 120.9° |
| C02 | N04 | C09 | 125.1° | 120.9° |
| C05 | N04 | C09 | 112.3° | 118.2° |
| N04 | C05 | C06 | 108.4° | 108.5° |
| N04 | C05 | H4 | 109.7° | 109.6° |
| N04 | C05 | H5 | 109.7° | 109.7° |
| N04 | C09 | C08 | 111.4° | 108.2° |
| N04 | C09 | H10 | 109.0° | 109.6° |
| N04 | C09 | H11 | 109.0° | 109.6° |
| C05 | C06 | N07 | 109.6° | 109.3° |
| C06 | C05 | H4 | 109.7° | 109.6° |
| C06 | C05 | H5 | 109.7° | 109.7° |
| C05 | C06 | H6 | 109.4° | 109.5° |
| C05 | C06 | H7 | 109.4° | 109.5° |
| C06 | N07 | C08 | 107.6° | 111.3° |
| C06 | N07 | C10 | 116.8° | 111.0° |
| N07 | C06 | H6 | 109.4° | 109.5° |
| N07 | C06 | H7 | 109.4° | 109.5° |
| C08 | N07 | C10 | 117.5° | 111.0° |
| N07 | C08 | C09 | 112.5° | 109.2° |
| N07 | C08 | H8 | 108.7° | 109.5° |
| N07 | C08 | H9 | 108.7° | 109.5° |
| N07 | C10 | N11 | 117.9° | 119.6° |
| N07 | C10 | C15 | 120.8° | 119.6° |
| C09 | C08 | H8 | 108.7° | 109.7° |
| C09 | C08 | H9 | 108.7° | 109.4° |
| C08 | C09 | H10 | 109.0° | 109.8° |
| C08 | C09 | H11 | 109.0° | 109.7° |
| N11 | C10 | C15 | 121.3° | 120.7° |
| C10 | N11 | C12 | 122.4° | 121.5° |
| C10 | C15 | C14 | 118.4° | 119.3° |
| C10 | C15 | H13 | 120.8° | 120.3° |
| N11 | C12 | C13 | 120.2° | 120.7° |
| N11 | C12 | C19 | 114.9° | 119.7° |
| C13 | C12 | C19 | 124.8° | 119.7° |
| C12 | C13 | C14 | 119.2° | 119.2° |
| C12 | C13 | N16 | 122.1° | 120.4° |
| C12 | C19 | C20 | 122.8° | 120.0° |
| C12 | C19 | C24 | 116.8° | 120.0° |
| C14 | C13 | N16 | 118.7° | 120.4° |
| C13 | C14 | C15 | 118.5° | 118.6° |
| C13 | C14 | H12 | 120.8° | 120.7° |
| C13 | N16 | O17 | 119.8° | 120.0° |
| C13 | N16 | O18 | 119.4° | 120.0° |
| C15 | C14 | H12 | 120.8° | 120.7° |
| C14 | C15 | H13 | 120.8° | 120.4° |
| O17 | N16 | O18 | 120.8° | 120.0° |
| C20 | C19 | C24 | 120.3° | 120.0° |
| C19 | C20 | C21 | 118.2° | 119.7° |
| C19 | C20 | H14 | 120.9° | 120.1° |
| C19 | C24 | C23 | 121.0° | 120.3° |
| C19 | C24 | H16 | 119.5° | 119.9° |
| C20 | C21 | C22 | 121.6° | 119.7° |
| C20 | C21 | C26 | 119.8° | 120.1° |
| C21 | C20 | H14 | 120.9° | 120.2° |
| C22 | C21 | C26 | 118.5° | 120.1° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C21 | C22 | F25 | 119.6° | 120.0° |
| C21 | C26 | C27 | 106.2° | 120.0° |
| C21 | C26 | H17 | 126.9° | 120.0° |
| C23 | C22 | F25 | 120.3° | 120.0° |
| C22 | C23 | C24 | 118.7° | 120.3° |
| C22 | C23 | H15 | 120.7° | 119.8° |
| C24 | C23 | H15 | 120.6° | 119.9° |
| C23 | C24 | H16 | 119.5° | 119.9° |
| C26 | C27 | S33 | 81.3° | 128.0° |
| C27 | C26 | H17 | 126.9° | 120.0° |
| C26 | C27 | C28 | 166.7° | 128.0° |
| C27 | S33 | C31 | 111.1° | 94.6° |
| S33 | C27 | C28 | 85.4° | 104.1° |
| O29 | C28 | N30 | 122.1° | 122.5° |
| O29 | C28 | C27 | 121.9° | 122.6° |
| C28 | N30 | C31 | 116.4° | 119.5° |
| N30 | C28 | C27 | 116.0° | 114.9° |
| C28 | N30 | H18 | 121.8° | 120.2° |
| N30 | C31 | O32 | 124.4° | 126.5° |
| N30 | C31 | S33 | 111.1° | 106.9° |
| C31 | N30 | H18 | 121.8° | 120.3° |
| O32 | C31 | S33 | 124.5° | 126.6° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.8° |
| H6 | C06 | H7 | 109.5° | 109.6° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 179.7° | 180.0° |
| C01 | C02 | N04 | C05 | 179.9° | 179.9° |
| C01 | C02 | N04 | C09 | 0.3° | 0.3° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O03 | C02 | N04 | C05 | 0.4° | 0.0° |
| O03 | C02 | N04 | C09 | 180.0° | 179.7° |
| O03 | C02 | C01 | H1 | 0.0° | 0.0° |
| O03 | C02 | C01 | H2 | 120.0° | 120.0° |
| O03 | C02 | C01 | H3 | 120.0° | 120.0° |
| C02 | N04 | C05 | C09 | 179.7° | 179.7° |
| C02 | N04 | C05 | C06 | 126.9° | 128.8° |
| C02 | N04 | C09 | C08 | 171.3° | 128.7° |
| N04 | C02 | C01 | H1 | 179.7° | 180.0° |
| N04 | C02 | C01 | H2 | 59.7° | 60.1° |
| N04 | C02 | C01 | H3 | 60.3° | 60.0° |
| C02 | N04 | C05 | H4 | 113.3° | 9.2° |
| C02 | N04 | C05 | H5 | 7.0° | 111.5° |
| C02 | N04 | C09 | H10 | 68.4° | 111.5° |
| C02 | N04 | C09 | H11 | 51.0° | 9.2° |
| N04 | C05 | C06 | H4 | 119.8° | 119.7° |
| N04 | C05 | C06 | H5 | 119.8° | 119.7° |
| N04 | C05 | C06 | N07 | 71.9° | 53.9° |
| C05 | N04 | C09 | C08 | 9.0° | 51.6° |
| N04 | C05 | H4 | H5 | 120.4° | 120.5° |
| N04 | C05 | C06 | H6 | 168.1° | 66.1° |
| N04 | C05 | C06 | H7 | 48.2° | 173.8° |
| C05 | N04 | C09 | H10 | 111.3° | 68.2° |
| C05 | N04 | C09 | H11 | 129.3° | 171.2° |
| C09 | N04 | C05 | C06 | 52.8° | 51.5° |
| N04 | C09 | C08 | N07 | 59.3° | 54.1° |
| N04 | C09 | C08 | H10 | 120.3° | 119.7° |
| N04 | C09 | C08 | H11 | 120.3° | 119.5° |
| C09 | N04 | C05 | H4 | 67.1° | 171.2° |
| C09 | N04 | C05 | H5 | 172.6° | 68.2° |
| N04 | C09 | C08 | H8 | 61.1° | 65.9° |
| N04 | C09 | C08 | H9 | 179.8° | 174.0° |
| N04 | C09 | H10 | H11 | 119.1° | 120.5° |
| C05 | C06 | N07 | H6 | 120.0° | 120.0° |
| C05 | C06 | N07 | H7 | 120.0° | 119.9° |
| C05 | C06 | N07 | C08 | 20.8° | 63.2° |
| C05 | C06 | N07 | C10 | 113.9° | 172.7° |
| C06 | C05 | H4 | H5 | 120.5° | 120.5° |
| C05 | C06 | H6 | H7 | 119.9° | 120.1° |
| C06 | N07 | C08 | C10 | 134.4° | 124.1° |
| C06 | N07 | C08 | C09 | 39.0° | 63.3° |
| C06 | N07 | C10 | N11 | 146.1° | 0.0° |
| C06 | N07 | C10 | C15 | 33.3° | 179.7° |
| N07 | C06 | C05 | H4 | 47.9° | 173.5° |
| N07 | C06 | C05 | H5 | 168.3° | 65.9° |
| N07 | C06 | H6 | H7 | 119.9° | 120.1° |
| C06 | N07 | C08 | H8 | 81.5° | 56.8° |
| C06 | N07 | C08 | H9 | 159.4° | 176.9° |
| N07 | C08 | C09 | H8 | 120.5° | 120.0° |
| N07 | C08 | C09 | H9 | 120.4° | 119.8° |
| C08 | N07 | C10 | N11 | 15.8° | 124.3° |
| C08 | N07 | C10 | C15 | 163.6° | 56.0° |
| C08 | N07 | C06 | H6 | 140.9° | 56.8° |
| C08 | N07 | C06 | H7 | 99.2° | 176.9° |
| N07 | C08 | H8 | H9 | 118.6° | 120.1° |
| N07 | C08 | C09 | H10 | 61.0° | 65.5° |
| N07 | C08 | C09 | H11 | 179.6° | 173.6° |
| C10 | N07 | C08 | C09 | 173.3° | 172.6° |
| N07 | C10 | N11 | C15 | 179.4° | 179.7° |
| N07 | C10 | N11 | C12 | 179.9° | 180.0° |
| N07 | C10 | C15 | C14 | 179.8° | 179.8° |
| C10 | N07 | C06 | H6 | 6.1° | 67.3° |
| C10 | N07 | C06 | H7 | 126.0° | 52.8° |
| C10 | N07 | C08 | H8 | 52.9° | 67.3° |
| C10 | N07 | C08 | H9 | 66.2° | 52.8° |
| N07 | C10 | C15 | H13 | 0.2° | 0.0° |
| C09 | C08 | H8 | H9 | 118.6° | 120.1° |
| C08 | C09 | H10 | H11 | 119.1° | 120.7° |
| C10 | N11 | C12 | C13 | 0.3° | 0.0° |
| C10 | N11 | C12 | C19 | 178.8° | 180.0° |
| N11 | C10 | C15 | C14 | 0.8° | 0.5° |
| N11 | C10 | C15 | H13 | 179.2° | 179.7° |
| C15 | C10 | N11 | C12 | 0.5° | 0.3° |
| C10 | C15 | C14 | C13 | 0.3° | 0.5° |
| C10 | C15 | C14 | H13 | 180.0° | 179.7° |
| C10 | C15 | C14 | H12 | 179.6° | 179.7° |
| N11 | C12 | C13 | C19 | 178.3° | 180.0° |
| N11 | C12 | C13 | C14 | 0.7° | 0.0° |
| N11 | C12 | C13 | N16 | 179.9° | 180.0° |
| N11 | C12 | C19 | C20 | 115.3° | 42.6° |
| N11 | C12 | C19 | C24 | 61.9° | 137.7° |
| C12 | C13 | C14 | N16 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C12 | C13 | N16 | O17 | 80.6° | 141.8° |
| C12 | C13 | N16 | O18 | 99.8° | 38.2° |
| C13 | C12 | C19 | C20 | 66.3° | 137.4° |
| C13 | C12 | C19 | C24 | 116.5° | 42.3° |
| C12 | C13 | C14 | H12 | 179.6° | 180.0° |
| C19 | C12 | C13 | C14 | 179.1° | 180.0° |
| C19 | C12 | C13 | N16 | 1.6° | 0.0° |
| C12 | C19 | C20 | C24 | 177.1° | 179.7° |
| C12 | C19 | C20 | C21 | 177.9° | 180.0° |
| C12 | C19 | C24 | C23 | 179.0° | 179.7° |
| C12 | C19 | C20 | H14 | 2.0° | 0.0° |
| C12 | C19 | C24 | H16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C14 | C13 | N16 | O17 | 100.1° | 38.2° |
| C14 | C13 | N16 | O18 | 79.5° | 141.8° |
| C13 | C14 | C15 | H13 | 179.6° | 179.8° |
| N16 | C13 | C14 | C15 | 179.7° | 179.8° |
| C13 | N16 | O17 | O18 | 179.6° | 179.9° |
| N16 | C13 | C14 | H12 | 0.3° | 0.0° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.8° | 0.0° |
| C19 | C20 | C21 | C26 | 178.3° | 180.0° |
| C20 | C19 | C24 | C23 | 1.8° | 0.6° |
| C20 | C19 | C24 | H16 | 178.2° | 179.7° |
| C24 | C19 | C20 | C21 | 0.8° | 0.3° |
| C19 | C24 | C23 | C22 | 1.0° | 0.6° |
| C19 | C24 | C23 | H16 | 180.0° | 179.7° |
| C24 | C19 | C20 | H14 | 179.1° | 179.7° |
| C19 | C24 | C23 | H15 | 179.0° | 179.7° |
| C20 | C21 | C22 | C26 | 177.5° | 180.0° |
| C20 | C21 | C22 | C23 | 1.5° | 0.0° |
| C20 | C21 | C22 | F25 | 179.0° | 180.0° |
| C20 | C21 | C26 | C27 | 22.5° | 18.6° |
| C20 | C21 | C26 | H17 | 157.5° | 161.3° |
| C21 | C22 | C23 | F25 | 179.5° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.3° |
| C22 | C21 | C26 | C27 | 155.1° | 161.4° |
| C22 | C21 | C20 | H14 | 179.2° | 180.0° |
| C21 | C22 | C23 | H15 | 179.4° | 180.0° |
| C22 | C21 | C26 | H17 | 24.9° | 18.7° |
| C26 | C21 | C22 | C23 | 179.0° | 180.0° |
| C26 | C21 | C22 | F25 | 1.5° | 0.0° |
| C21 | C26 | C27 | H17 | 180.0° | 179.9° |
| C21 | C26 | C27 | S33 | 179.6° | 8.5° |
| C26 | C21 | C20 | H14 | 1.7° | 0.0° |
| C21 | C26 | C27 | C28 | 178.9° | 171.2° |
| C22 | C23 | C24 | H15 | 180.0° | 179.7° |
| C22 | C23 | C24 | H16 | 178.9° | 179.7° |
| F25 | C22 | C23 | C24 | 180.0° | 179.7° |
| F25 | C22 | C23 | H15 | 0.1° | 0.0° |
| C26 | C27 | S33 | C28 | 179.6° | 179.8° |
| C26 | C27 | C28 | O29 | 178.8° | 0.0° |
| C26 | C27 | C28 | N30 | 2.7° | 180.0° |
| C26 | C27 | S33 | C31 | 179.2° | 179.9° |
| S33 | C27 | C28 | O29 | 179.7° | 179.8° |
| S33 | C27 | C28 | N30 | 1.2° | 0.2° |
| C27 | S33 | C31 | N30 | 0.9° | 0.3° |
| C27 | S33 | C31 | O32 | 179.9° | 180.0° |
| S33 | C27 | C26 | H17 | 0.4° | 171.6° |
| O29 | C28 | N30 | C27 | 178.5° | 179.9° |
| O29 | C28 | N30 | C31 | 179.5° | 180.0° |
| O29 | C28 | N30 | H18 | 0.5° | 0.1° |
| C28 | N30 | C31 | H18 | 180.0° | 179.9° |
| C28 | N30 | C31 | O32 | 179.0° | 180.0° |
| C28 | N30 | C31 | S33 | 0.0° | 0.3° |
| N30 | C31 | O32 | S33 | 178.9° | 179.7° |
| C31 | N30 | C28 | C27 | 1.0° | 0.1° |
| O32 | C31 | N30 | H18 | 1.0° | 0.1° |
| C31 | S33 | C27 | C28 | 1.2° | 0.3° |
| S33 | C31 | N30 | H18 | 180.0° | 179.8° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C05 | C06 | H6 | 72.1° | 53.6° |
| H4 | C05 | C06 | H7 | 168.0° | 66.6° |
| H5 | C05 | C06 | H6 | 48.3° | 174.2° |
| H5 | C05 | C06 | H7 | 71.7° | 54.0° |
| H8 | C08 | C09 | H10 | 178.6° | 174.4° |
| H8 | C08 | C09 | H11 | 59.2° | 53.6° |
| H9 | C08 | C09 | H10 | 59.5° | 54.3° |
| H9 | C08 | C09 | H11 | 59.9° | 66.5° |
| H12 | C14 | C15 | H13 | 0.4° | 0.0° |
| H15 | C23 | C24 | H16 | 1.1° | 0.0° |
| H17 | C26 | C27 | C28 | 1.1° | 8.7° |
| C27 | C28 | N30 | H18 | 179.0° | 180.0° |






