A1IAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | O10 | doub | 1.21Å | 1.20Å | |
| C09 | C08 | sing | 1.47Å | 1.54Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C08 | C03 | sing | 1.42Å | 1.41Å | Aromatic |
| C08 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.47Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C06 | N05 | sing | 1.34Å | 1.33Å | Aromatic |
| C04 | C12 | sing | 1.47Å | 1.58Å | |
| C04 | N05 | sing | 1.38Å | 1.35Å | Aromatic |
| C19 | N14 | sing | 1.47Å | 1.46Å | |
| C12 | N14 | sing | 1.35Å | 1.50Å | |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N05 | H20 | sing | 0.97Å | 1.00Å | |
| N17 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C09 | O10 | 118.3° | 120.0° |
| C11 | C09 | C08 | 121.3° | 120.0° |
| C09 | C11 | H15 | 109.5° | 109.4° |
| C09 | C11 | H16 | 109.5° | 109.4° |
| C09 | C11 | H17 | 109.5° | 109.5° |
| O10 | C09 | C08 | 120.3° | 120.0° |
| C09 | C08 | C03 | 129.9° | 126.5° |
| C09 | C08 | C06 | 123.3° | 126.5° |
| C03 | C02 | C01 | 114.9° | 109.5° |
| C02 | C03 | C08 | 131.2° | 126.5° |
| C02 | C03 | C04 | 122.2° | 126.5° |
| C03 | C02 | H10 | 108.1° | 109.5° |
| C03 | C02 | H11 | 108.1° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C01 | C02 | H10 | 108.1° | 109.5° |
| C01 | C02 | H11 | 108.1° | 109.5° |
| N17 | C18 | C19 | 109.7° | 109.4° |
| C18 | N17 | C16 | 112.5° | 111.2° |
| N17 | C18 | H3 | 109.4° | 109.5° |
| N17 | C18 | H4 | 109.4° | 109.4° |
| C18 | N17 | H21 | 108.7° | 111.0° |
| C18 | C19 | N14 | 109.8° | 108.6° |
| C19 | C18 | H3 | 109.4° | 109.5° |
| C19 | C18 | H4 | 109.4° | 109.5° |
| C18 | C19 | H5 | 109.4° | 109.6° |
| C18 | C19 | H6 | 109.4° | 109.6° |
| C03 | C08 | C06 | 106.9° | 107.0° |
| C08 | C03 | C04 | 106.5° | 107.0° |
| C08 | C06 | C07 | 130.0° | 125.8° |
| C08 | C06 | N05 | 107.4° | 108.3° |
| C03 | C04 | C12 | 128.3° | 125.8° |
| C03 | C04 | N05 | 108.3° | 108.4° |
| N17 | C16 | C15 | 114.3° | 109.3° |
| N17 | C16 | H1 | 108.2° | 109.5° |
| N17 | C16 | H2 | 108.2° | 109.5° |
| C16 | N17 | H21 | 108.7° | 111.0° |
| C16 | C15 | N14 | 115.2° | 108.5° |
| C15 | C16 | H1 | 108.2° | 109.5° |
| C15 | C16 | H2 | 108.2° | 109.5° |
| C16 | C15 | H18 | 108.0° | 109.6° |
| C16 | C15 | H19 | 108.0° | 109.6° |
| C07 | C06 | N05 | 122.7° | 125.8° |
| C06 | C07 | H12 | 109.5° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.5° |
| C06 | C07 | H14 | 109.5° | 109.4° |
| C06 | N05 | C04 | 111.0° | 109.3° |
| C06 | N05 | H20 | 124.5° | 125.3° |
| C12 | C04 | N05 | 123.4° | 125.8° |
| C04 | C12 | N14 | 119.7° | 120.0° |
| C04 | C12 | O13 | 119.8° | 120.0° |
| C04 | N05 | H20 | 124.5° | 125.4° |
| C19 | N14 | C12 | 124.6° | 120.9° |
| C19 | N14 | C15 | 110.6° | 118.2° |
| N14 | C19 | H5 | 109.4° | 109.6° |
| N14 | C19 | H6 | 109.4° | 109.6° |
| N14 | C12 | O13 | 120.5° | 120.0° |
| C12 | N14 | C15 | 124.7° | 120.9° |
| N14 | C15 | H18 | 108.0° | 109.7° |
| N14 | C15 | H19 | 108.0° | 109.8° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.8° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C02 | H11 | 109.5° | 109.4° |
| H12 | C07 | H13 | 109.4° | 109.5° |
| H12 | C07 | H14 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C09 | O10 | C08 | 178.5° | 180.0° |
| C11 | C09 | C08 | C03 | 17.2° | 94.9° |
| C11 | C09 | C08 | C06 | 162.2° | 85.1° |
| C09 | C11 | H15 | H16 | 120.0° | 120.0° |
| C09 | C11 | H15 | H17 | 120.0° | 120.0° |
| C09 | C11 | H16 | H17 | 120.0° | 120.0° |
| O10 | C09 | C08 | C03 | 164.3° | 85.1° |
| O10 | C09 | C08 | C06 | 16.3° | 94.9° |
| O10 | C09 | C11 | H15 | 0.0° | 95.0° |
| O10 | C09 | C11 | H16 | 120.0° | 145.0° |
| O10 | C09 | C11 | H17 | 120.0° | 25.0° |
| C09 | C08 | C03 | C02 | 1.2° | 0.0° |
| C09 | C08 | C03 | C06 | 179.5° | 180.0° |
| C09 | C08 | C03 | C04 | 178.2° | 179.7° |
| C09 | C08 | C06 | C07 | 0.9° | 0.1° |
| C09 | C08 | C06 | N05 | 179.2° | 179.8° |
| C08 | C09 | C11 | H15 | 178.5° | 85.0° |
| C08 | C09 | C11 | H16 | 58.5° | 35.0° |
| C08 | C09 | C11 | H17 | 61.5° | 155.0° |
| C03 | C02 | C01 | H10 | 120.8° | 120.0° |
| C03 | C02 | C01 | H11 | 120.8° | 120.0° |
| C02 | C03 | C08 | C04 | 177.1° | 179.7° |
| C02 | C03 | C08 | C06 | 178.3° | 180.0° |
| C02 | C03 | C04 | C12 | 3.8° | 0.0° |
| C02 | C03 | C04 | N05 | 179.2° | 180.0° |
| C03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | H8 | 60.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | H10 | H11 | 117.5° | 120.0° |
| C01 | C02 | C03 | C08 | 85.9° | 90.3° |
| C01 | C02 | C03 | C04 | 97.4° | 90.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | H10 | H11 | 117.5° | 120.0° |
| N17 | C18 | C19 | H3 | 120.0° | 120.0° |
| N17 | C18 | C19 | H4 | 120.0° | 119.9° |
| C18 | N17 | C16 | H21 | 120.4° | 124.1° |
| C18 | N17 | C16 | C15 | 46.1° | 63.1° |
| N17 | C18 | C19 | N14 | 64.3° | 53.8° |
| C18 | N17 | C16 | H1 | 74.6° | 56.9° |
| C18 | N17 | C16 | H2 | 166.8° | 176.9° |
| N17 | C18 | H3 | H4 | 119.9° | 120.0° |
| N17 | C18 | C19 | H5 | 55.8° | 173.5° |
| N17 | C18 | C19 | H6 | 175.7° | 65.9° |
| C19 | C18 | N17 | C16 | 57.9° | 63.1° |
| C18 | C19 | N14 | H5 | 120.1° | 119.7° |
| C18 | C19 | N14 | H6 | 120.0° | 119.7° |
| C18 | C19 | N14 | C12 | 121.3° | 128.8° |
| C18 | C19 | N14 | C15 | 57.1° | 51.1° |
| C19 | C18 | H3 | H4 | 119.9° | 120.1° |
| C18 | C19 | H5 | H6 | 119.9° | 120.5° |
| C19 | C18 | N17 | H21 | 178.4° | 61.0° |
| C03 | C08 | C06 | C07 | 179.6° | 179.9° |
| C03 | C08 | C06 | N05 | 0.3° | 0.2° |
| C08 | C03 | C04 | C12 | 178.8° | 179.7° |
| C08 | C03 | C04 | N05 | 1.8° | 0.3° |
| C08 | C03 | C02 | H10 | 34.9° | 149.7° |
| C08 | C03 | C02 | H11 | 153.3° | 29.7° |
| C06 | C08 | C03 | C04 | 1.3° | 0.3° |
| C08 | C06 | C07 | N05 | 179.8° | 179.9° |
| C08 | C06 | N05 | C04 | 0.8° | 0.0° |
| C08 | C06 | C07 | H12 | 89.9° | 84.9° |
| C08 | C06 | C07 | H13 | 150.1° | 35.0° |
| C08 | C06 | C07 | H14 | 30.1° | 155.1° |
| C08 | C06 | N05 | H20 | 179.2° | 179.8° |
| C03 | C04 | N05 | C06 | 1.7° | 0.1° |
| C03 | C04 | C12 | N05 | 176.7° | 180.0° |
| C03 | C04 | C12 | N14 | 143.3° | 76.7° |
| C03 | C04 | C12 | O13 | 39.8° | 103.5° |
| C04 | C03 | C02 | H10 | 141.8° | 30.0° |
| C04 | C03 | C02 | H11 | 23.4° | 150.0° |
| C03 | C04 | N05 | H20 | 178.4° | 180.0° |
| N17 | C16 | C15 | H1 | 120.7° | 120.0° |
| N17 | C16 | C15 | H2 | 120.7° | 120.0° |
| N17 | C16 | C15 | N14 | 40.0° | 53.8° |
| N17 | C16 | H1 | H2 | 117.8° | 120.0° |
| C16 | N17 | C18 | H3 | 177.9° | 176.9° |
| C16 | N17 | C18 | H4 | 62.1° | 56.9° |
| N17 | C16 | C15 | H18 | 160.8° | 65.9° |
| N17 | C16 | C15 | H19 | 80.9° | 173.8° |
| C16 | C15 | N14 | C19 | 45.7° | 51.2° |
| C16 | C15 | N14 | C12 | 132.6° | 128.8° |
| C16 | C15 | N14 | H18 | 120.8° | 119.7° |
| C16 | C15 | N14 | H19 | 120.8° | 119.8° |
| C15 | C16 | H1 | H2 | 117.8° | 120.1° |
| C16 | C15 | H18 | H19 | 117.4° | 120.4° |
| C15 | C16 | N17 | H21 | 166.5° | 61.0° |
| C07 | C06 | N05 | C04 | 179.3° | 180.0° |
| C06 | C07 | H12 | H13 | 120.0° | 120.0° |
| C06 | C07 | H12 | H14 | 120.0° | 120.0° |
| C06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C07 | C06 | N05 | H20 | 0.7° | 0.1° |
| C06 | N05 | C04 | C12 | 178.9° | 179.9° |
| C06 | N05 | C04 | H20 | 180.0° | 179.9° |
| N05 | C06 | C07 | H12 | 89.9° | 95.0° |
| N05 | C06 | C07 | H13 | 30.1° | 145.0° |
| N05 | C06 | C07 | H14 | 150.1° | 25.0° |
| C04 | C12 | N14 | C19 | 3.6° | 5.1° |
| C04 | C12 | N14 | O13 | 176.9° | 179.7° |
| C04 | C12 | N14 | C15 | 178.4° | 174.8° |
| C12 | C04 | N05 | H20 | 1.1° | 0.0° |
| N05 | C04 | C12 | N14 | 40.0° | 103.3° |
| N05 | C04 | C12 | O13 | 136.9° | 76.5° |
| C19 | N14 | C12 | C15 | 178.1° | 179.9° |
| C19 | N14 | C12 | O13 | 179.6° | 175.1° |
| N14 | C19 | C18 | H3 | 175.7° | 173.8° |
| N14 | C19 | C18 | H4 | 55.8° | 66.1° |
| N14 | C19 | H5 | H6 | 119.8° | 120.5° |
| C19 | N14 | C15 | H18 | 166.5° | 68.5° |
| C19 | N14 | C15 | H19 | 75.1° | 171.0° |
| C12 | N14 | C19 | H5 | 118.7° | 9.0° |
| C12 | N14 | C19 | H6 | 1.2° | 111.6° |
| C12 | N14 | C15 | H18 | 11.8° | 111.6° |
| C12 | N14 | C15 | H19 | 106.5° | 8.9° |
| O13 | C12 | N14 | C15 | 1.5° | 5.0° |
| N14 | C15 | C16 | H1 | 80.7° | 66.1° |
| N14 | C15 | C16 | H2 | 160.7° | 173.8° |
| C15 | N14 | C19 | H5 | 63.0° | 170.9° |
| C15 | N14 | C19 | H6 | 177.1° | 68.5° |
| N14 | C15 | H18 | H19 | 117.4° | 120.6° |
| H1 | C16 | C15 | H18 | 40.1° | 174.2° |
| H1 | C16 | C15 | H19 | 158.4° | 53.8° |
| H1 | C16 | N17 | H21 | 45.8° | 179.0° |
| H2 | C16 | C15 | H18 | 78.5° | 54.1° |
| H2 | C16 | C15 | H19 | 39.8° | 66.3° |
| H2 | C16 | N17 | H21 | 72.8° | 58.9° |
| H3 | C18 | C19 | H5 | 64.2° | 66.5° |
| H3 | C18 | C19 | H6 | 55.7° | 54.1° |
| H3 | C18 | N17 | H21 | 61.6° | 59.0° |
| H4 | C18 | C19 | H5 | 175.8° | 53.6° |
| H4 | C18 | C19 | H6 | 64.3° | 174.2° |
| H4 | C18 | N17 | H21 | 58.4° | 179.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 59.2° | 60.0° |
| H7 | C01 | C02 | H11 | 59.2° | 60.0° |
| H8 | C01 | C02 | H10 | 179.2° | 60.0° |
| H8 | C01 | C02 | H11 | 60.8° | 179.9° |
| H9 | C01 | C02 | H10 | 60.8° | 180.0° |
| H9 | C01 | C02 | H11 | 179.2° | 60.1° |
| H12 | C07 | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | H16 | H17 | 120.0° | 120.1° |
