A1IB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C02 | C03 | doub | 1.36Å | 1.34Å | |
| C03 | C04 | sing | 1.41Å | 1.43Å | |
| C04 | C05 | doub | 1.38Å | 1.35Å | |
| C05 | N06 | sing | 1.35Å | 1.37Å | |
| N06 | C07 | sing | 1.46Å | 1.46Å | |
| N06 | C08 | sing | 1.35Å | 1.40Å | |
| C02 | C08 | sing | 1.41Å | 1.44Å | |
| C08 | O09 | doub | 1.22Å | 1.23Å | |
| C04 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.34Å | 1.33Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.72Å | |
| C12 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N15 | sing | 1.36Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | O20 | sing | 1.43Å | 1.42Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C01 | H24 | sing | 1.09Å | 1.10Å | |
| C01 | H25 | sing | 1.09Å | 1.10Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C03 | H26 | sing | 1.08Å | 1.08Å | |
| C05 | H27 | sing | 1.08Å | 1.08Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.9° | 120.2° |
| C01 | C02 | C08 | 117.9° | 120.3° |
| C02 | C01 | H24 | 109.5° | 109.5° |
| C02 | C01 | H25 | 109.4° | 109.4° |
| C02 | C01 | H23 | 109.5° | 109.5° |
| C02 | C03 | C04 | 122.3° | 119.1° |
| C03 | C02 | C08 | 120.2° | 119.5° |
| C02 | C03 | H26 | 118.8° | 120.4° |
| C03 | C04 | C05 | 116.9° | 119.5° |
| C03 | C04 | C10 | 125.1° | 120.3° |
| C04 | C03 | H26 | 118.8° | 120.5° |
| C04 | C05 | N06 | 122.3° | 120.5° |
| C05 | C04 | C10 | 118.0° | 120.2° |
| C04 | C05 | H27 | 118.8° | 119.7° |
| C05 | N06 | C07 | 119.7° | 119.6° |
| C05 | N06 | C08 | 122.1° | 121.0° |
| N06 | C05 | H27 | 118.8° | 119.8° |
| C07 | N06 | C08 | 118.2° | 119.5° |
| N06 | C07 | H28 | 109.5° | 109.4° |
| N06 | C07 | H29 | 109.5° | 109.5° |
| N06 | C07 | H30 | 109.5° | 109.5° |
| N06 | C08 | C02 | 116.1° | 120.5° |
| N06 | C08 | O09 | 120.3° | 119.8° |
| C02 | C08 | O09 | 123.6° | 119.8° |
| C04 | C10 | N11 | 124.8° | 125.9° |
| C04 | C10 | N15 | 123.2° | 125.8° |
| C10 | N11 | C12 | 103.5° | 109.3° |
| N11 | C10 | N15 | 112.0° | 108.3° |
| N11 | C12 | CL13 | 120.6° | 125.8° |
| N11 | C12 | C14 | 113.8° | 108.3° |
| CL13 | C12 | C14 | 125.5° | 125.8° |
| C12 | C14 | N15 | 104.4° | 107.0° |
| C12 | C14 | H31 | 127.8° | 126.5° |
| C14 | N15 | C10 | 106.3° | 107.1° |
| C14 | N15 | C16 | 124.7° | 126.5° |
| N15 | C14 | H31 | 127.8° | 126.5° |
| C10 | N15 | C16 | 129.0° | 126.5° |
| N15 | C16 | C17 | 114.9° | 109.5° |
| N15 | C16 | H33 | 108.1° | 109.5° |
| N15 | C16 | H32 | 108.1° | 109.5° |
| C16 | C17 | C18 | 110.7° | 109.6° |
| C16 | C17 | C22 | 113.1° | 109.5° |
| C16 | C17 | H34 | 108.1° | 109.7° |
| C17 | C16 | H33 | 108.1° | 109.5° |
| C17 | C16 | H32 | 108.1° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.2° |
| C18 | C17 | C22 | 108.8° | 109.0° |
| C18 | C17 | H34 | 107.9° | 109.5° |
| C17 | C18 | H36 | 109.2° | 109.5° |
| C17 | C18 | H35 | 109.1° | 109.5° |
| C18 | C19 | O20 | 111.6° | 109.4° |
| C19 | C18 | H36 | 109.2° | 109.5° |
| C19 | C18 | H35 | 109.2° | 109.5° |
| C18 | C19 | H37 | 108.9° | 109.5° |
| C18 | C19 | H38 | 108.9° | 109.5° |
| C19 | O20 | C21 | 110.3° | 114.1° |
| O20 | C19 | H37 | 109.0° | 109.5° |
| O20 | C19 | H38 | 108.9° | 109.4° |
| O20 | C21 | C22 | 111.3° | 109.4° |
| O20 | C21 | H40 | 109.0° | 109.5° |
| O20 | C21 | H39 | 109.0° | 109.5° |
| C21 | C22 | C17 | 111.4° | 109.1° |
| C22 | C21 | H40 | 109.0° | 109.5° |
| C22 | C21 | H39 | 109.0° | 109.5° |
| C21 | C22 | H42 | 109.0° | 109.5° |
| C21 | C22 | H41 | 108.9° | 109.5° |
| C22 | C17 | H34 | 108.0° | 109.6° |
| C17 | C22 | H42 | 109.0° | 109.5° |
| C17 | C22 | H41 | 109.0° | 109.5° |
| H40 | C21 | H39 | 109.5° | 109.4° |
| H42 | C22 | H41 | 109.5° | 109.6° |
| H24 | C01 | H25 | 109.5° | 109.5° |
| H24 | C01 | H23 | 109.4° | 109.5° |
| H25 | C01 | H23 | 109.5° | 109.5° |
| H28 | C07 | H29 | 109.4° | 109.5° |
| H28 | C07 | H30 | 109.5° | 109.4° |
| H29 | C07 | H30 | 109.5° | 109.5° |
| H33 | C16 | H32 | 109.5° | 109.4° |
| H36 | C18 | H35 | 109.4° | 109.6° |
| H37 | C19 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C08 | 178.2° | 179.8° |
| C01 | C02 | C03 | C04 | 178.8° | 179.9° |
| C01 | C02 | C08 | N06 | 179.4° | 179.7° |
| C01 | C02 | C08 | O09 | 1.0° | 0.0° |
| C02 | C01 | H24 | H25 | 120.0° | 120.0° |
| C02 | C01 | H24 | H23 | 120.0° | 120.0° |
| C02 | C01 | H25 | H23 | 120.0° | 120.0° |
| C01 | C02 | C03 | H26 | 1.2° | 0.0° |
| C02 | C03 | C04 | H26 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.1° |
| C03 | C02 | C08 | N06 | 1.1° | 0.5° |
| C03 | C02 | C08 | O09 | 179.3° | 179.8° |
| C02 | C03 | C04 | C10 | 180.0° | 180.0° |
| C03 | C02 | C01 | H24 | 180.0° | 90.0° |
| C03 | C02 | C01 | H25 | 60.0° | 150.0° |
| C03 | C02 | C01 | H23 | 60.0° | 30.0° |
| C03 | C04 | C05 | C10 | 179.2° | 179.9° |
| C03 | C04 | C05 | N06 | 1.6° | 0.0° |
| C04 | C03 | C02 | C08 | 0.6° | 0.2° |
| C03 | C04 | C10 | N11 | 138.5° | 121.0° |
| C03 | C04 | C10 | N15 | 43.6° | 58.7° |
| C03 | C04 | C05 | H27 | 178.4° | 180.0° |
| C04 | C05 | N06 | H27 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 179.7° | 180.0° |
| C04 | C05 | N06 | C08 | 1.1° | 0.3° |
| C05 | C04 | C10 | N11 | 40.7° | 58.9° |
| C05 | C04 | C10 | N15 | 137.3° | 121.4° |
| C05 | C04 | C03 | H26 | 179.2° | 180.0° |
| C05 | N06 | C07 | C08 | 179.3° | 179.8° |
| C05 | N06 | C08 | C02 | 0.3° | 0.5° |
| C05 | N06 | C08 | O09 | 179.9° | 179.7° |
| N06 | C05 | C04 | C10 | 179.2° | 179.9° |
| C05 | N06 | C07 | H28 | 180.0° | 90.0° |
| C05 | N06 | C07 | H29 | 60.0° | 150.0° |
| C05 | N06 | C07 | H30 | 60.0° | 29.9° |
| C07 | N06 | C08 | C02 | 179.0° | 179.7° |
| C07 | N06 | C08 | O09 | 0.7° | 0.0° |
| C07 | N06 | C05 | H27 | 0.4° | 0.0° |
| N06 | C07 | H28 | H29 | 120.0° | 120.0° |
| N06 | C07 | H28 | H30 | 120.0° | 119.9° |
| N06 | C07 | H29 | H30 | 120.0° | 120.1° |
| N06 | C08 | C02 | O09 | 179.6° | 179.7° |
| C08 | N06 | C05 | H27 | 178.9° | 179.7° |
| C08 | N06 | C07 | H28 | 0.7° | 89.8° |
| C08 | N06 | C07 | H29 | 120.7° | 30.2° |
| C08 | N06 | C07 | H30 | 119.3° | 150.3° |
| C08 | C02 | C01 | H24 | 1.8° | 90.3° |
| C08 | C02 | C01 | H25 | 121.8° | 29.8° |
| C08 | C02 | C01 | H23 | 118.2° | 149.7° |
| C08 | C02 | C03 | H26 | 179.4° | 179.8° |
| C04 | C10 | N11 | N15 | 178.1° | 179.7° |
| C04 | C10 | N11 | C12 | 179.6° | 179.7° |
| C04 | C10 | N15 | C14 | 179.9° | 179.7° |
| C04 | C10 | N15 | C16 | 1.9° | 0.3° |
| C10 | C04 | C03 | H26 | 0.0° | 0.1° |
| C10 | C04 | C05 | H27 | 0.9° | 0.1° |
| C10 | N11 | C12 | CL13 | 179.3° | 180.0° |
| C10 | N11 | C12 | C14 | 0.4° | 0.1° |
| N11 | C10 | N15 | C14 | 1.9° | 0.0° |
| N11 | C10 | N15 | C16 | 179.9° | 180.0° |
| N11 | C12 | CL13 | C14 | 178.7° | 179.9° |
| N11 | C12 | C14 | N15 | 0.7° | 0.1° |
| C12 | N11 | C10 | N15 | 1.4° | 0.0° |
| N11 | C12 | C14 | H31 | 179.3° | 180.0° |
| CL13 | C12 | C14 | N15 | 178.1° | 180.0° |
| CL13 | C12 | C14 | H31 | 1.9° | 0.1° |
| C12 | C14 | N15 | H31 | 180.0° | 179.9° |
| C12 | C14 | N15 | C10 | 1.5° | 0.0° |
| C12 | C14 | N15 | C16 | 179.6° | 180.0° |
| C14 | N15 | C10 | C16 | 178.0° | 180.0° |
| C14 | N15 | C16 | C17 | 59.5° | 99.6° |
| C14 | N15 | C16 | H33 | 179.8° | 140.5° |
| C14 | N15 | C16 | H32 | 61.3° | 20.5° |
| C10 | N15 | C16 | C17 | 122.9° | 80.4° |
| C10 | N15 | C14 | H31 | 178.5° | 180.0° |
| C10 | N15 | C16 | H33 | 2.1° | 39.6° |
| C10 | N15 | C16 | H32 | 116.3° | 159.5° |
| N15 | C16 | C17 | H33 | 120.8° | 120.0° |
| N15 | C16 | C17 | H32 | 120.8° | 120.1° |
| N15 | C16 | C17 | C18 | 154.8° | 175.0° |
| N15 | C16 | C17 | C22 | 32.4° | 65.5° |
| N15 | C16 | C17 | H34 | 87.1° | 54.8° |
| C16 | N15 | C14 | H31 | 0.4° | 0.0° |
| N15 | C16 | H33 | H32 | 117.5° | 120.0° |
| C16 | C17 | C18 | C22 | 124.9° | 119.8° |
| C16 | C17 | C18 | H34 | 118.2° | 120.3° |
| C16 | C17 | C18 | C19 | 176.3° | 176.8° |
| C16 | C17 | C22 | C21 | 174.3° | 176.8° |
| C16 | C17 | C22 | H34 | 119.6° | 120.3° |
| C16 | C17 | C22 | H42 | 54.0° | 63.3° |
| C16 | C17 | C22 | H41 | 65.4° | 56.9° |
| C17 | C16 | H33 | H32 | 117.6° | 120.0° |
| C16 | C17 | C18 | H36 | 56.1° | 56.9° |
| C16 | C17 | C18 | H35 | 63.4° | 63.3° |
| C17 | C18 | C19 | H36 | 120.2° | 119.9° |
| C17 | C18 | C19 | H35 | 120.2° | 119.8° |
| C17 | C18 | C19 | O20 | 58.1° | 57.6° |
| C18 | C17 | C22 | C21 | 50.8° | 57.0° |
| C18 | C17 | C22 | H34 | 116.9° | 119.9° |
| C18 | C17 | C22 | H42 | 69.5° | 176.9° |
| C18 | C17 | C22 | H41 | 171.1° | 62.9° |
| C18 | C17 | C16 | H33 | 34.0° | 55.0° |
| C18 | C17 | C16 | H32 | 84.4° | 64.9° |
| C17 | C18 | H36 | H35 | 119.4° | 120.1° |
| C17 | C18 | C19 | H37 | 178.4° | 177.6° |
| C17 | C18 | C19 | H38 | 62.2° | 62.3° |
| C18 | C19 | O20 | H37 | 120.3° | 120.0° |
| C18 | C19 | O20 | H38 | 120.3° | 120.0° |
| C18 | C19 | O20 | C21 | 62.4° | 61.2° |
| C19 | C18 | C17 | C22 | 51.5° | 57.0° |
| C19 | C18 | C17 | H34 | 65.5° | 62.8° |
| C19 | C18 | H36 | H35 | 119.4° | 120.2° |
| C18 | C19 | H37 | H38 | 119.0° | 120.0° |
| C19 | O20 | C21 | C22 | 61.1° | 61.2° |
| C19 | O20 | C21 | H40 | 178.6° | 58.8° |
| C19 | O20 | C21 | H39 | 59.2° | 178.8° |
| O20 | C19 | C18 | H36 | 62.1° | 62.3° |
| O20 | C19 | C18 | H35 | 178.3° | 177.4° |
| O20 | C19 | H37 | H38 | 119.1° | 120.0° |
| O20 | C21 | C22 | H40 | 120.3° | 120.1° |
| O20 | C21 | C22 | H39 | 120.3° | 120.0° |
| O20 | C21 | C22 | C17 | 56.4° | 57.7° |
| O20 | C21 | H40 | H39 | 119.2° | 120.0° |
| O20 | C21 | C22 | H42 | 63.9° | 177.5° |
| O20 | C21 | C22 | H41 | 176.7° | 62.2° |
| C21 | O20 | C19 | H37 | 177.3° | 178.9° |
| C21 | O20 | C19 | H38 | 57.9° | 58.8° |
| C21 | C22 | C17 | H42 | 120.3° | 119.9° |
| C21 | C22 | C17 | H41 | 120.3° | 119.9° |
| C21 | C22 | C17 | H34 | 66.1° | 62.8° |
| C22 | C21 | H40 | H39 | 119.1° | 120.0° |
| C21 | C22 | H42 | H41 | 119.1° | 120.2° |
| C17 | C22 | C21 | H40 | 176.7° | 62.4° |
| C17 | C22 | C21 | H39 | 63.9° | 177.7° |
| C17 | C22 | H42 | H41 | 119.1° | 120.2° |
| C22 | C17 | C16 | H33 | 88.3° | 174.5° |
| C22 | C17 | C16 | H32 | 153.2° | 54.6° |
| C22 | C17 | C18 | H36 | 68.7° | 62.9° |
| C22 | C17 | C18 | H35 | 171.7° | 176.9° |
| H34 | C17 | C22 | H42 | 173.6° | 57.0° |
| H34 | C17 | C22 | H41 | 54.2° | 177.2° |
| H34 | C17 | C16 | H33 | 152.1° | 65.2° |
| H34 | C17 | C16 | H32 | 33.6° | 174.8° |
| H34 | C17 | C18 | H36 | 174.3° | 177.2° |
| H34 | C17 | C18 | H35 | 54.7° | 57.0° |
| H40 | C21 | C22 | H42 | 56.3° | 57.5° |
| H40 | C21 | C22 | H41 | 63.1° | 177.7° |
| H39 | C21 | C22 | H42 | 175.8° | 62.5° |
| H39 | C21 | C22 | H41 | 56.4° | 57.7° |
| H24 | C01 | H25 | H23 | 120.0° | 120.0° |
| H28 | C07 | H29 | H30 | 120.0° | 120.0° |
| H36 | C18 | C19 | H37 | 58.2° | 57.7° |
| H36 | C18 | C19 | H38 | 177.6° | 177.7° |
| H35 | C18 | C19 | H37 | 61.4° | 62.5° |
| H35 | C18 | C19 | H38 | 58.0° | 57.5° |
