A1BMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | S06 | doub | 1.42Å | 1.47Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| O08 | S06 | doub | 1.42Å | 1.47Å | |
| N09 | S06 | sing | 1.66Å | 1.73Å | |
| N09 | C14 | sing | 1.47Å | 1.45Å | |
| N09 | C10 | sing | 1.40Å | 1.49Å | |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| S06 | C04 | sing | 1.76Å | 1.83Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.57Å | |
| C04 | O03 | sing | 1.34Å | 1.30Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.40Å | Aromatic |
| O20 | C18 | doub | 1.21Å | 1.26Å | |
| O03 | C02 | sing | 1.34Å | 1.31Å | Aromatic |
| O19 | C18 | sing | 1.34Å | 1.26Å | |
| C18 | C15 | sing | 1.51Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.56Å | |
| C05 | C01 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | doub | 1.35Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| O19 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | S06 | O08 | 101.5° | 123.2° |
| O07 | S06 | N09 | 112.0° | 106.4° |
| O07 | S06 | C04 | 111.8° | 106.4° |
| C23 | C24 | C10 | 119.6° | 120.0° |
| C24 | C23 | C22 | 120.0° | 119.9° |
| C24 | C23 | H15 | 120.0° | 120.0° |
| C23 | C24 | H16 | 120.2° | 120.0° |
| C24 | C10 | N09 | 119.5° | 119.1° |
| C24 | C10 | C11 | 120.7° | 120.0° |
| C10 | C24 | H16 | 120.2° | 120.0° |
| O08 | S06 | N09 | 111.6° | 106.3° |
| O08 | S06 | C04 | 111.5° | 106.4° |
| S06 | N09 | C14 | 120.1° | 120.6° |
| S06 | N09 | C10 | 119.0° | 120.5° |
| N09 | S06 | C04 | 108.4° | 107.2° |
| C14 | N09 | C10 | 111.2° | 118.9° |
| N09 | C14 | C13 | 115.0° | 107.8° |
| N09 | C14 | H7 | 108.1° | 109.8° |
| N09 | C14 | H8 | 108.1° | 109.9° |
| N09 | C10 | C11 | 119.7° | 120.8° |
| C23 | C22 | C21 | 120.2° | 120.2° |
| C23 | C22 | H14 | 119.9° | 119.9° |
| C22 | C23 | H15 | 120.0° | 120.1° |
| S06 | C04 | O03 | 125.8° | 125.8° |
| S06 | C04 | C05 | 125.3° | 125.8° |
| C14 | C13 | C12 | 116.3° | 108.9° |
| C14 | C13 | H5 | 107.7° | 109.6° |
| C14 | C13 | H6 | 107.7° | 109.7° |
| C13 | C14 | H7 | 108.1° | 109.7° |
| C13 | C14 | H8 | 108.1° | 109.8° |
| C10 | C11 | C21 | 119.5° | 119.5° |
| C10 | C11 | C12 | 118.7° | 121.5° |
| C22 | C21 | C11 | 120.0° | 120.3° |
| C22 | C21 | H13 | 120.0° | 119.9° |
| C21 | C22 | H14 | 119.9° | 119.9° |
| C13 | C12 | C11 | 113.4° | 110.5° |
| C13 | C12 | C15 | 109.1° | 109.3° |
| C13 | C12 | H4 | 108.0° | 109.1° |
| C12 | C13 | H5 | 107.7° | 109.5° |
| C12 | C13 | H6 | 107.7° | 109.6° |
| C21 | C11 | C12 | 121.8° | 119.0° |
| C11 | C21 | H13 | 120.0° | 119.8° |
| C11 | C12 | C15 | 110.7° | 109.3° |
| C11 | C12 | H4 | 107.7° | 109.3° |
| O03 | C04 | C05 | 108.9° | 108.4° |
| C04 | O03 | C02 | 111.7° | 109.5° |
| C04 | C05 | C01 | 105.4° | 106.8° |
| C04 | C05 | H3 | 127.3° | 126.6° |
| O20 | C18 | O19 | 119.3° | 120.0° |
| O20 | C18 | C15 | 120.7° | 120.0° |
| O03 | C02 | C01 | 109.3° | 108.4° |
| O03 | C02 | H2 | 125.4° | 125.8° |
| O19 | C18 | C15 | 120.0° | 120.0° |
| C18 | O19 | H17 | 109.5° | 117.0° |
| C18 | C15 | C12 | 111.9° | 115.5° |
| C18 | C15 | C16 | 108.0° | 117.5° |
| C18 | C15 | C17 | 108.3° | 117.5° |
| C12 | C15 | C16 | 126.9° | 117.5° |
| C12 | C15 | C17 | 131.6° | 117.5° |
| C15 | C12 | H4 | 107.7° | 109.3° |
| C05 | C01 | C02 | 104.7° | 106.8° |
| C05 | C01 | H1 | 127.7° | 126.6° |
| C01 | C05 | H3 | 127.3° | 126.5° |
| C16 | C15 | C17 | 59.6° | 60.0° |
| C15 | C16 | C17 | 60.2° | 60.0° |
| C15 | C16 | H9 | 120.0° | 117.5° |
| C15 | C16 | H10 | 120.0° | 117.5° |
| C15 | C17 | C16 | 60.2° | 60.0° |
| C15 | C17 | H11 | 120.0° | 117.5° |
| C15 | C17 | H12 | 120.0° | 117.5° |
| C02 | C01 | H1 | 127.7° | 126.6° |
| C01 | C02 | H2 | 125.3° | 125.8° |
| C17 | C16 | H9 | 120.0° | 117.5° |
| C17 | C16 | H10 | 120.0° | 117.5° |
| C16 | C17 | H11 | 120.0° | 117.5° |
| C16 | C17 | H12 | 120.0° | 117.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.4° | 109.8° |
| H9 | C16 | H10 | 109.4° | 115.5° |
| H11 | C17 | H12 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | S06 | O08 | N09 | 119.5° | 122.9° |
| O07 | S06 | O08 | C04 | 119.1° | 123.0° |
| O07 | S06 | N09 | C04 | 123.8° | 113.6° |
| O07 | S06 | N09 | C14 | 138.8° | 148.7° |
| O07 | S06 | N09 | C10 | 78.0° | 31.4° |
| O07 | S06 | C04 | O03 | 28.5° | 23.5° |
| O07 | S06 | C04 | C05 | 152.1° | 156.5° |
| C23 | C24 | C10 | H16 | 180.0° | 180.0° |
| C23 | C24 | C10 | N09 | 179.6° | 179.5° |
| C24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C23 | C24 | C10 | C11 | 0.1° | 0.1° |
| C24 | C23 | C22 | C21 | 0.2° | 0.1° |
| C24 | C23 | C22 | H14 | 179.8° | 179.9° |
| C24 | C10 | N09 | S06 | 75.9° | 13.4° |
| C24 | C10 | N09 | C14 | 137.8° | 166.5° |
| C24 | C10 | N09 | C11 | 179.6° | 179.6° |
| C10 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C10 | C11 | C21 | 0.3° | 0.2° |
| C24 | C10 | C11 | C12 | 179.8° | 179.5° |
| C10 | C24 | C23 | H15 | 179.9° | 180.0° |
| O08 | S06 | N09 | C04 | 123.2° | 113.5° |
| O08 | S06 | N09 | C14 | 25.8° | 15.8° |
| O08 | S06 | N09 | C10 | 169.0° | 164.3° |
| O08 | S06 | C04 | O03 | 141.3° | 156.4° |
| O08 | S06 | C04 | C05 | 39.3° | 23.5° |
| S06 | N09 | C14 | C10 | 145.8° | 179.9° |
| S06 | N09 | C14 | C13 | 91.2° | 135.3° |
| S06 | N09 | C10 | C11 | 103.6° | 166.2° |
| N09 | S06 | C04 | O03 | 95.4° | 90.1° |
| N09 | S06 | C04 | C05 | 84.0° | 90.0° |
| S06 | N09 | C14 | H7 | 148.0° | 105.2° |
| S06 | N09 | C14 | H8 | 29.6° | 15.7° |
| C14 | N09 | S06 | C04 | 97.4° | 97.7° |
| N09 | C14 | C13 | H7 | 120.8° | 119.6° |
| N09 | C14 | C13 | H8 | 120.8° | 119.7° |
| C14 | N09 | C10 | C11 | 42.6° | 13.9° |
| N09 | C14 | C13 | C12 | 25.4° | 63.2° |
| N09 | C14 | C13 | H5 | 146.4° | 177.0° |
| N09 | C14 | C13 | H6 | 95.6° | 56.7° |
| N09 | C14 | H7 | H8 | 117.5° | 120.9° |
| C10 | N09 | S06 | C04 | 45.8° | 82.2° |
| C10 | N09 | C14 | C13 | 54.6° | 44.8° |
| N09 | C10 | C11 | C21 | 179.3° | 179.4° |
| N09 | C10 | C11 | C12 | 0.2° | 0.8° |
| C10 | N09 | C14 | H7 | 66.2° | 74.7° |
| C10 | N09 | C14 | H8 | 175.5° | 164.4° |
| N09 | C10 | C24 | H16 | 0.4° | 0.4° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C11 | 0.5° | 0.0° |
| C23 | C22 | C21 | H13 | 179.5° | 180.0° |
| C22 | C23 | C24 | H16 | 179.9° | 180.0° |
| S06 | C04 | O03 | C05 | 179.5° | 179.9° |
| S06 | C04 | O03 | C02 | 179.8° | 180.0° |
| S06 | C04 | C05 | C01 | 179.8° | 179.9° |
| S06 | C04 | C05 | H3 | 0.2° | 0.0° |
| C14 | C13 | C12 | H5 | 121.0° | 119.9° |
| C14 | C13 | C12 | H6 | 121.0° | 119.9° |
| C14 | C13 | C12 | C11 | 15.7° | 51.3° |
| C14 | C13 | C12 | C15 | 139.6° | 171.6° |
| C14 | C13 | C12 | H4 | 103.6° | 68.9° |
| C14 | C13 | H5 | H6 | 116.9° | 120.4° |
| C13 | C14 | H7 | H8 | 117.5° | 120.7° |
| C10 | C11 | C21 | C22 | 0.5° | 0.1° |
| C10 | C11 | C12 | C13 | 28.8° | 20.8° |
| C10 | C11 | C21 | C12 | 179.5° | 179.7° |
| C10 | C11 | C12 | C15 | 151.8° | 141.1° |
| C10 | C11 | C12 | H4 | 90.6° | 99.3° |
| C10 | C11 | C21 | H13 | 179.4° | 179.8° |
| C11 | C10 | C24 | H16 | 179.9° | 179.9° |
| C22 | C21 | C11 | H13 | 180.0° | 180.0° |
| C22 | C21 | C11 | C12 | 180.0° | 179.6° |
| C21 | C22 | C23 | H15 | 179.8° | 179.9° |
| C13 | C12 | C11 | C21 | 151.7° | 159.5° |
| C13 | C12 | C11 | C15 | 123.0° | 120.3° |
| C13 | C12 | C11 | H4 | 119.5° | 120.1° |
| C13 | C12 | C15 | C18 | 65.3° | 147.5° |
| C13 | C12 | C15 | H4 | 117.0° | 119.4° |
| C13 | C12 | C15 | C16 | 70.6° | 66.8° |
| C13 | C12 | C15 | C17 | 150.4° | 1.8° |
| C12 | C13 | H5 | H6 | 116.9° | 120.2° |
| C12 | C13 | C14 | H7 | 95.5° | 56.4° |
| C12 | C13 | C14 | H8 | 146.2° | 177.2° |
| C21 | C11 | C12 | C15 | 28.7° | 39.2° |
| C21 | C11 | C12 | H4 | 88.9° | 80.4° |
| C11 | C21 | C22 | H14 | 179.5° | 180.0° |
| C11 | C12 | C15 | C18 | 60.1° | 91.5° |
| C11 | C12 | C15 | H4 | 117.5° | 119.6° |
| C11 | C12 | C15 | C16 | 163.9° | 54.2° |
| C11 | C12 | C15 | C17 | 84.2° | 122.8° |
| C11 | C12 | C13 | H5 | 105.3° | 171.2° |
| C11 | C12 | C13 | H6 | 136.6° | 68.6° |
| C12 | C11 | C21 | H13 | 0.0° | 0.4° |
| O03 | C04 | C05 | C01 | 0.3° | 0.2° |
| C04 | O03 | C02 | C01 | 0.2° | 0.1° |
| C04 | O03 | C02 | H2 | 179.8° | 179.9° |
| O03 | C04 | C05 | H3 | 179.7° | 180.0° |
| C05 | C04 | O03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C01 | H3 | 180.0° | 179.8° |
| C04 | C05 | C01 | C02 | 0.2° | 0.3° |
| C04 | C05 | C01 | H1 | 179.8° | 180.0° |
| O20 | C18 | O19 | C15 | 179.2° | 180.0° |
| O20 | C18 | C15 | C12 | 78.5° | 4.4° |
| O20 | C18 | C15 | C16 | 65.7° | 141.2° |
| O20 | C18 | C15 | C17 | 128.8° | 150.1° |
| O20 | C18 | O19 | H17 | 0.0° | 0.0° |
| O03 | C02 | C01 | C05 | 0.0° | 0.3° |
| O03 | C02 | C01 | H2 | 180.0° | 180.0° |
| O03 | C02 | C01 | H1 | 179.9° | 180.0° |
| O19 | C18 | C15 | C12 | 102.3° | 175.6° |
| O19 | C18 | C15 | C16 | 113.5° | 38.7° |
| O19 | C18 | C15 | C17 | 50.4° | 29.9° |
| C18 | C15 | C12 | C16 | 136.0° | 145.7° |
| C18 | C15 | C12 | C17 | 144.3° | 145.7° |
| C18 | C15 | C16 | C17 | 101.1° | 107.5° |
| C18 | C15 | C12 | H4 | 177.6° | 28.1° |
| C18 | C15 | C16 | H9 | 8.4° | 0.0° |
| C18 | C15 | C16 | H10 | 149.4° | 145.0° |
| C18 | C15 | C17 | H11 | 149.9° | 145.0° |
| C18 | C15 | C17 | H12 | 9.0° | 0.0° |
| C15 | C18 | O19 | H17 | 179.2° | 180.0° |
| C12 | C15 | C16 | C17 | 121.5° | 107.5° |
| C15 | C12 | C13 | H5 | 18.6° | 68.5° |
| C15 | C12 | C13 | H6 | 99.5° | 51.7° |
| C12 | C15 | C16 | H9 | 128.9° | 145.0° |
| C12 | C15 | C16 | H10 | 12.0° | 0.0° |
| C12 | C15 | C17 | H11 | 4.7° | 0.0° |
| C12 | C15 | C17 | H12 | 136.3° | 145.0° |
| C05 | C01 | C02 | H1 | 180.0° | 179.8° |
| C05 | C01 | C02 | H2 | 180.0° | 179.8° |
| C15 | C16 | C17 | H9 | 109.6° | 107.5° |
| C15 | C16 | C17 | H10 | 109.5° | 107.5° |
| C16 | C15 | C12 | H4 | 46.4° | 173.8° |
| C15 | C16 | H9 | H10 | 144.7° | 145.7° |
| C16 | C15 | C17 | H11 | 109.5° | 107.5° |
| C16 | C15 | C17 | H12 | 109.5° | 107.5° |
| C17 | C15 | C12 | H4 | 33.3° | 117.6° |
| C15 | C17 | H11 | H12 | 144.7° | 145.7° |
| C02 | C01 | C05 | H3 | 179.8° | 179.9° |
| C17 | C16 | H9 | H10 | 144.6° | 145.7° |
| C16 | C17 | H11 | H12 | 144.6° | 145.7° |
| H1 | C01 | C02 | H2 | 0.1° | 0.0° |
| H1 | C01 | C05 | H3 | 0.2° | 0.1° |
| H4 | C12 | C13 | H5 | 135.4° | 51.0° |
| H4 | C12 | C13 | H6 | 17.4° | 171.2° |
| H5 | C13 | C14 | H7 | 25.5° | 63.4° |
| H5 | C13 | C14 | H8 | 92.8° | 57.3° |
| H6 | C13 | C14 | H7 | 143.6° | 176.3° |
| H6 | C13 | C14 | H8 | 25.2° | 63.0° |
| H9 | C16 | C17 | H11 | 140.9° | 145.0° |
| H9 | C16 | C17 | H12 | 0.0° | 0.0° |
| H10 | C16 | C17 | H11 | 0.0° | 0.0° |
| H10 | C16 | C17 | H12 | 140.9° | 145.0° |
| H13 | C21 | C22 | H14 | 0.5° | 0.0° |
| H14 | C22 | C23 | H15 | 0.2° | 0.1° |
| H15 | C23 | C24 | H16 | 0.1° | 0.1° |
