A1B5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | O | sing | 1.45Å | 1.46Å | |
| O | C7 | sing | 1.35Å | 1.34Å | |
| O1 | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.3° | 109.5° |
| C | C1 | C6 | 112.7° | 109.4° |
| C | C1 | H | 107.9° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.5° |
| C1 | C2 | C3 | 112.7° | 109.4° |
| C2 | C1 | C6 | 109.1° | 109.5° |
| C2 | C1 | H | 107.9° | 109.5° |
| C1 | C2 | H6 | 108.7° | 109.5° |
| C1 | C2 | H7 | 108.7° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.5° |
| C2 | C3 | H8 | 109.0° | 109.5° |
| C2 | C3 | H9 | 109.0° | 109.4° |
| C3 | C2 | H6 | 108.6° | 109.5° |
| C3 | C2 | H7 | 108.6° | 109.5° |
| C3 | C4 | C5 | 111.5° | 109.5° |
| C3 | C4 | H10 | 109.0° | 109.5° |
| C3 | C4 | H11 | 108.9° | 109.5° |
| C4 | C3 | H8 | 109.0° | 109.5° |
| C4 | C3 | H9 | 109.0° | 109.5° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C5 | C4 | H10 | 108.9° | 109.5° |
| C5 | C4 | H11 | 109.0° | 109.4° |
| C4 | C5 | H12 | 108.6° | 109.5° |
| C4 | C5 | H13 | 108.6° | 109.5° |
| C5 | C6 | C1 | 112.0° | 109.4° |
| C5 | C6 | O | 105.9° | 109.5° |
| C6 | C5 | H12 | 108.6° | 109.4° |
| C6 | C5 | H13 | 108.6° | 109.4° |
| C5 | C6 | H1 | 110.9° | 109.5° |
| C1 | C6 | O | 105.3° | 109.5° |
| C1 | C6 | H1 | 110.7° | 109.4° |
| C6 | C1 | H | 107.8° | 109.5° |
| C6 | O | C7 | 117.1° | 117.0° |
| O | C6 | H1 | 111.8° | 109.5° |
| O | C7 | O1 | 124.9° | 120.0° |
| O | C7 | N | 111.2° | 120.0° |
| O1 | C7 | N | 124.0° | 120.0° |
| C7 | N | C8 | 123.9° | 120.6° |
| C7 | N | C13 | 120.4° | 120.6° |
| N | C8 | C9 | 111.3° | 108.8° |
| C8 | N | C13 | 115.2° | 118.7° |
| N | C8 | H14 | 109.0° | 109.6° |
| N | C8 | H15 | 109.0° | 109.7° |
| C8 | C9 | C10 | 110.5° | 109.3° |
| C9 | C8 | H14 | 109.1° | 109.6° |
| C9 | C8 | H15 | 109.0° | 109.6° |
| C8 | C9 | H16 | 109.2° | 109.5° |
| C8 | C9 | H17 | 109.2° | 109.5° |
| C9 | C10 | C11 | 110.3° | 109.6° |
| C9 | C10 | H18 | 109.2° | 109.4° |
| C9 | C10 | H19 | 109.3° | 109.5° |
| C10 | C9 | H16 | 109.2° | 109.5° |
| C10 | C9 | H17 | 109.2° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.5° |
| C10 | C11 | C13 | 109.1° | 109.3° |
| C11 | C10 | H18 | 109.3° | 109.4° |
| C11 | C10 | H19 | 109.3° | 109.5° |
| C10 | C11 | H2 | 108.9° | 109.5° |
| C11 | C12 | N1 | 115.8° | 120.0° |
| C11 | C12 | O2 | 121.1° | 120.0° |
| C12 | C11 | C13 | 108.7° | 109.5° |
| C12 | C11 | H2 | 109.2° | 109.5° |
| N1 | C12 | O2 | 123.0° | 120.0° |
| C12 | N1 | H20 | 120.0° | 120.0° |
| C12 | N1 | H21 | 120.0° | 120.0° |
| C11 | C13 | N | 109.7° | 108.8° |
| C11 | C13 | H22 | 109.4° | 109.6° |
| C11 | C13 | H23 | 109.4° | 109.6° |
| C13 | C11 | H2 | 109.0° | 109.5° |
| N | C13 | H22 | 109.4° | 109.6° |
| N | C13 | H23 | 109.4° | 109.7° |
| H20 | N1 | H21 | 120.0° | 120.0° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.6° |
| H18 | C10 | H19 | 109.4° | 109.4° |
| H22 | C13 | H23 | 109.5° | 109.6° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H5 | C | H3 | 109.4° | 109.4° |
| H5 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 125.0° | 120.0° |
| C | C1 | C2 | H | 118.1° | 120.0° |
| C | C1 | C2 | C3 | 178.1° | 180.0° |
| C | C1 | C6 | C5 | 179.8° | NaN° |
| C | C1 | C6 | H | 118.9° | 120.0° |
| C | C1 | C6 | O | 65.2° | 60.0° |
| C | C1 | C6 | H1 | 55.8° | 60.0° |
| C1 | C | H5 | H3 | 120.0° | 120.0° |
| C1 | C | H5 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C | C1 | C2 | H6 | 61.4° | 60.0° |
| C | C1 | C2 | H7 | 57.6° | 60.0° |
| C1 | C2 | C3 | H6 | 120.5° | 119.9° |
| C1 | C2 | C3 | H7 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 55.4° | 60.0° |
| C2 | C1 | C6 | C5 | 56.1° | 60.0° |
| C2 | C1 | C6 | H | 116.9° | 120.1° |
| C2 | C1 | C6 | O | 170.7° | 180.0° |
| C2 | C1 | C6 | H1 | 68.3° | 60.0° |
| C2 | C1 | C | H5 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 59.9° |
| C1 | C2 | C3 | H8 | 175.7° | 60.1° |
| C1 | C2 | C3 | H9 | 64.9° | 180.0° |
| C1 | C2 | H6 | H7 | 118.6° | 120.0° |
| C2 | C3 | C4 | H8 | 120.3° | 120.0° |
| C2 | C3 | C4 | H9 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 51.0° | 60.0° |
| C3 | C2 | C1 | C6 | 57.0° | 60.0° |
| C2 | C3 | C4 | H10 | 69.3° | 180.0° |
| C2 | C3 | C4 | H11 | 171.3° | 60.0° |
| C3 | C2 | C1 | H | 59.9° | 60.1° |
| C2 | C3 | H8 | H9 | 119.1° | 119.9° |
| C3 | C2 | H6 | H7 | 118.5° | 120.0° |
| C3 | C4 | C5 | H10 | 120.3° | 120.0° |
| C3 | C4 | C5 | H11 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 51.3° | 60.0° |
| C3 | C4 | H10 | H11 | 119.1° | 120.0° |
| C3 | C4 | C5 | H12 | 171.8° | 180.0° |
| C3 | C4 | C5 | H13 | 69.2° | 60.0° |
| C4 | C3 | H8 | H9 | 119.1° | 120.0° |
| C4 | C3 | C2 | H6 | 65.1° | 60.0° |
| C4 | C3 | C2 | H7 | 176.0° | 180.0° |
| C4 | C5 | C6 | H12 | 120.5° | 120.0° |
| C4 | C5 | C6 | H13 | 120.5° | 120.0° |
| C4 | C5 | C6 | C1 | 54.4° | 60.0° |
| C4 | C5 | C6 | O | 168.7° | 180.0° |
| C5 | C4 | H10 | H11 | 119.1° | 120.0° |
| C4 | C5 | H12 | H13 | 118.4° | 120.0° |
| C4 | C5 | C6 | H1 | 69.8° | 60.0° |
| C5 | C4 | C3 | H8 | 171.3° | 60.0° |
| C5 | C4 | C3 | H9 | 69.3° | 179.9° |
| C5 | C6 | C1 | O | 114.6° | 120.0° |
| C5 | C6 | C1 | H1 | 124.4° | 120.0° |
| C5 | C6 | O | H1 | 120.9° | 120.1° |
| C5 | C6 | O | C7 | 108.9° | 90.0° |
| C6 | C5 | C4 | H10 | 69.0° | 180.0° |
| C6 | C5 | C4 | H11 | 171.6° | 60.0° |
| C6 | C5 | H12 | H13 | 118.4° | 119.9° |
| C5 | C6 | C1 | H | 60.9° | 60.0° |
| C1 | C6 | O | H1 | 120.3° | 120.0° |
| C1 | C6 | O | C7 | 132.3° | 150.0° |
| C1 | C6 | C5 | H12 | 174.9° | 180.0° |
| C1 | C6 | C5 | H13 | 66.1° | 60.0° |
| C6 | C1 | C | H5 | 57.1° | 60.0° |
| C6 | C1 | C | H3 | 177.1° | 60.0° |
| C6 | C1 | C | H4 | 62.9° | 179.9° |
| C6 | C1 | C2 | H6 | 63.5° | 60.0° |
| C6 | C1 | C2 | H7 | 177.4° | 180.0° |
| C6 | O | C7 | O1 | 3.5° | 0.0° |
| C6 | O | C7 | N | 177.9° | 180.0° |
| O | C6 | C5 | H12 | 70.8° | 60.0° |
| O | C6 | C5 | H13 | 48.1° | 60.0° |
| O | C6 | C1 | H | 53.8° | 60.0° |
| O | C7 | O1 | N | 178.5° | 180.0° |
| O | C7 | N | C8 | 8.6° | 0.1° |
| O | C7 | N | C13 | 179.7° | 180.0° |
| C7 | O | C6 | H1 | 12.0° | 30.1° |
| O1 | C7 | N | C8 | 172.7° | 180.0° |
| O1 | C7 | N | C13 | 1.6° | 0.0° |
| C7 | N | C8 | C13 | 171.5° | 179.9° |
| C7 | N | C8 | C9 | 134.2° | 126.4° |
| C7 | N | C13 | C11 | 131.1° | 126.4° |
| C7 | N | C8 | H14 | 105.5° | 6.7° |
| C7 | N | C8 | H15 | 14.0° | 113.7° |
| C7 | N | C13 | H22 | 108.9° | 113.8° |
| C7 | N | C13 | H23 | 11.0° | 6.6° |
| N | C8 | C9 | H14 | 120.3° | 119.7° |
| N | C8 | C9 | H15 | 120.3° | 119.9° |
| N | C8 | C9 | C10 | 52.1° | 54.7° |
| C8 | N | C13 | C11 | 57.0° | 53.6° |
| N | C8 | H14 | H15 | 119.2° | 120.5° |
| C8 | N | C13 | H22 | 63.0° | 66.1° |
| C8 | N | C13 | H23 | 177.1° | 173.5° |
| N | C8 | C9 | H16 | 172.3° | 174.6° |
| N | C8 | C9 | H17 | 68.0° | 65.3° |
| C8 | C9 | C10 | H16 | 120.1° | 120.0° |
| C8 | C9 | C10 | H17 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 55.9° | 61.4° |
| C9 | C8 | N | C13 | 54.2° | 53.7° |
| C9 | C8 | H14 | H15 | 119.2° | 120.3° |
| C8 | C9 | C10 | H18 | 64.3° | 178.6° |
| C8 | C9 | C10 | H19 | 176.0° | 58.7° |
| C8 | C9 | H16 | H17 | 119.5° | 120.1° |
| C9 | C10 | C11 | H18 | 120.1° | 120.0° |
| C9 | C10 | C11 | H19 | 120.1° | 120.1° |
| C9 | C10 | C11 | C12 | 179.0° | 178.6° |
| C9 | C10 | C11 | C13 | 58.7° | 61.4° |
| C10 | C9 | C8 | H14 | 68.1° | 174.4° |
| C10 | C9 | C8 | H15 | 172.4° | 65.3° |
| C9 | C10 | H18 | H19 | 119.6° | 120.0° |
| C9 | C10 | C11 | H2 | 60.1° | 58.5° |
| C10 | C9 | H16 | H17 | 119.6° | 120.1° |
| C10 | C11 | C12 | C13 | 120.5° | 119.8° |
| C10 | C11 | C12 | H2 | 120.7° | 120.1° |
| C10 | C11 | C12 | N1 | 118.8° | 179.9° |
| C10 | C11 | C12 | O2 | 64.9° | 0.0° |
| C10 | C11 | C13 | H2 | 118.8° | 119.9° |
| C10 | C11 | C13 | N | 57.8° | 54.6° |
| C11 | C10 | H18 | H19 | 119.6° | 120.0° |
| C10 | C11 | C13 | H22 | 62.2° | 65.2° |
| C10 | C11 | C13 | H23 | 177.9° | 174.5° |
| C11 | C10 | C9 | H16 | 176.0° | 178.6° |
| C11 | C10 | C9 | H17 | 64.3° | 58.6° |
| C11 | C12 | N1 | O2 | 176.2° | 180.0° |
| C12 | C11 | C13 | H2 | 118.9° | 120.1° |
| C12 | C11 | C13 | N | 179.9° | 174.6° |
| C11 | C12 | N1 | H20 | 176.2° | 180.0° |
| C11 | C12 | N1 | H21 | 3.8° | 0.3° |
| C12 | C11 | C10 | H18 | 58.9° | 58.7° |
| C12 | C11 | C10 | H19 | 60.8° | 61.3° |
| C12 | C11 | C13 | H22 | 60.0° | 54.8° |
| C12 | C11 | C13 | H23 | 59.9° | 65.5° |
| N1 | C12 | C11 | C13 | 120.7° | 60.1° |
| C12 | N1 | H20 | H21 | 180.0° | 179.7° |
| N1 | C12 | C11 | H2 | 1.9° | 59.9° |
| O2 | C12 | C11 | C13 | 55.6° | 119.8° |
| O2 | C12 | N1 | H20 | 0.0° | 0.0° |
| O2 | C12 | N1 | H21 | 180.0° | 179.7° |
| O2 | C12 | C11 | H2 | 174.4° | 120.1° |
| C11 | C13 | N | H22 | 120.0° | 119.8° |
| C11 | C13 | N | H23 | 120.0° | 119.8° |
| C13 | C11 | C10 | H18 | 61.4° | 178.6° |
| C13 | C11 | C10 | H19 | 178.9° | 58.7° |
| C11 | C13 | H22 | H23 | 119.9° | 120.3° |
| C13 | N | C8 | H14 | 66.1° | 173.4° |
| C13 | N | C8 | H15 | 174.5° | 66.2° |
| N | C13 | H22 | H23 | 119.9° | 120.4° |
| N | C13 | C11 | H2 | 61.0° | 65.3° |
| H10 | C4 | C5 | H12 | 51.5° | 60.0° |
| H10 | C4 | C5 | H13 | 170.5° | 60.0° |
| H10 | C4 | C3 | H8 | 51.0° | 60.0° |
| H10 | C4 | C3 | H9 | 170.4° | 60.0° |
| H11 | C4 | C5 | H12 | 67.9° | 60.0° |
| H11 | C4 | C5 | H13 | 51.1° | 180.0° |
| H11 | C4 | C3 | H8 | 68.4° | 180.0° |
| H11 | C4 | C3 | H9 | 51.0° | 60.0° |
| H12 | C5 | C6 | H1 | 50.7° | 60.1° |
| H13 | C5 | C6 | H1 | 169.6° | 180.0° |
| H1 | C6 | C1 | H | 174.8° | 180.0° |
| H14 | C8 | C9 | H16 | 52.0° | 65.6° |
| H14 | C8 | C9 | H17 | 171.7° | 54.5° |
| H15 | C8 | C9 | H16 | 67.4° | 54.7° |
| H15 | C8 | C9 | H17 | 52.3° | 174.8° |
| H18 | C10 | C11 | H2 | 179.7° | 61.4° |
| H18 | C10 | C9 | H16 | 55.9° | 58.7° |
| H18 | C10 | C9 | H17 | 175.6° | 61.4° |
| H19 | C10 | C11 | H2 | 60.0° | 178.6° |
| H19 | C10 | C9 | H16 | 63.8° | 61.3° |
| H19 | C10 | C9 | H17 | 55.9° | 178.6° |
| H22 | C13 | C11 | H2 | 179.0° | 174.9° |
| H23 | C13 | C11 | H2 | 59.0° | 54.6° |
| H | C1 | C | H5 | 61.8° | 180.0° |
| H | C1 | C | H3 | 58.2° | 60.0° |
| H | C1 | C | H4 | 178.2° | 60.1° |
| H | C1 | C2 | H6 | 179.6° | 180.0° |
| H | C1 | C2 | H7 | 60.5° | 60.0° |
| H5 | C | H3 | H4 | 120.0° | 119.9° |
| H8 | C3 | C2 | H6 | 55.2° | 180.0° |
| H8 | C3 | C2 | H7 | 63.7° | 60.0° |
| H9 | C3 | C2 | H6 | 174.6° | 60.1° |
| H9 | C3 | C2 | H7 | 55.6° | 60.0° |
