A1IAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C10 | O11 | doub | 1.21Å | 1.19Å | |
| C10 | C09 | sing | 1.47Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C09 | C04 | sing | 1.42Å | 1.40Å | Aromatic |
| C09 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| N23 | C21 | sing | 1.47Å | 1.46Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | C13 | sing | 1.47Å | 1.56Å | |
| C05 | N06 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.50Å | |
| C13 | N15 | sing | 1.35Å | 1.49Å | |
| C13 | O14 | doub | 1.22Å | 1.19Å | |
| N15 | C20 | sing | 1.47Å | 1.49Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C01 | H19 | sing | 1.09Å | 1.10Å | |
| C02 | H20 | sing | 1.09Å | 1.10Å | |
| C02 | H21 | sing | 1.09Å | 1.10Å | |
| C03 | H22 | sing | 1.09Å | 1.10Å | |
| C03 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| N06 | H27 | sing | 0.97Å | 1.00Å | |
| N23 | H28 | sing | 1.01Å | 1.00Å | |
| N23 | H29 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | O11 | 117.6° | 120.0° |
| C12 | C10 | C09 | 122.6° | 119.9° |
| C10 | C12 | H1 | 109.5° | 109.5° |
| C10 | C12 | H2 | 109.5° | 109.5° |
| C10 | C12 | H3 | 109.5° | 109.4° |
| C01 | C02 | C03 | 111.2° | 109.5° |
| C02 | C01 | H17 | 109.5° | 109.4° |
| C02 | C01 | H18 | 109.5° | 109.5° |
| C02 | C01 | H19 | 109.5° | 109.5° |
| C01 | C02 | H20 | 109.1° | 109.5° |
| C01 | C02 | H21 | 109.1° | 109.4° |
| O11 | C10 | C09 | 119.8° | 120.0° |
| C10 | C09 | C04 | 128.6° | 126.5° |
| C10 | C09 | C07 | 124.6° | 126.5° |
| C02 | C03 | C04 | 114.3° | 109.5° |
| C03 | C02 | H20 | 109.0° | 109.5° |
| C03 | C02 | H21 | 109.0° | 109.5° |
| C02 | C03 | H22 | 108.2° | 109.5° |
| C02 | C03 | H23 | 108.3° | 109.5° |
| C03 | C04 | C09 | 130.1° | 126.5° |
| C03 | C04 | C05 | 122.8° | 126.5° |
| C04 | C03 | H22 | 108.3° | 109.5° |
| C04 | C03 | H23 | 108.3° | 109.4° |
| C04 | C09 | C07 | 106.8° | 107.0° |
| C09 | C04 | C05 | 107.1° | 107.0° |
| C09 | C07 | C08 | 128.6° | 125.8° |
| C09 | C07 | N06 | 107.6° | 108.4° |
| C04 | C05 | C13 | 126.7° | 125.8° |
| C04 | C05 | N06 | 108.2° | 108.4° |
| C18 | C17 | C16 | 116.7° | 109.3° |
| C17 | C18 | C19 | 119.6° | 109.5° |
| C18 | C17 | H6 | 107.6° | 109.5° |
| C18 | C17 | H7 | 107.6° | 109.5° |
| C17 | C18 | H8 | 106.9° | 109.5° |
| C17 | C18 | H9 | 106.9° | 109.5° |
| C17 | C16 | N15 | 110.4° | 108.8° |
| C17 | C16 | H4 | 109.2° | 109.5° |
| C17 | C16 | H5 | 109.2° | 109.7° |
| C16 | C17 | H6 | 107.6° | 109.5° |
| C16 | C17 | H7 | 107.6° | 109.5° |
| C18 | C19 | C21 | 109.9° | 109.5° |
| C18 | C19 | C20 | 115.6° | 109.3° |
| C19 | C18 | H8 | 106.9° | 109.4° |
| C19 | C18 | H9 | 106.9° | 109.4° |
| C18 | C19 | H10 | 107.5° | 109.5° |
| N23 | C21 | C19 | 109.2° | 109.5° |
| N23 | C21 | C22 | 108.9° | 109.5° |
| N23 | C21 | H13 | 109.1° | 109.4° |
| C21 | N23 | H28 | 109.5° | 111.0° |
| C21 | N23 | H29 | 109.5° | 111.0° |
| C21 | C19 | C20 | 109.3° | 109.5° |
| C19 | C21 | C22 | 113.4° | 109.5° |
| C21 | C19 | H10 | 107.1° | 109.5° |
| C19 | C21 | H13 | 108.1° | 109.5° |
| C19 | C20 | N15 | 113.9° | 108.8° |
| C20 | C19 | H10 | 107.1° | 109.5° |
| C19 | C20 | H11 | 108.3° | 109.6° |
| C19 | C20 | H12 | 108.4° | 109.6° |
| C08 | C07 | N06 | 123.8° | 125.8° |
| C07 | C08 | H24 | 109.5° | 109.5° |
| C07 | C08 | H25 | 109.4° | 109.5° |
| C07 | C08 | H26 | 109.4° | 109.5° |
| C07 | N06 | C05 | 110.3° | 109.3° |
| C07 | N06 | H27 | 124.8° | 125.4° |
| C13 | C05 | N06 | 125.1° | 125.8° |
| C05 | C13 | N15 | 122.1° | 120.0° |
| C05 | C13 | O14 | 119.8° | 120.0° |
| C05 | N06 | H27 | 124.9° | 125.4° |
| C16 | N15 | C13 | 126.9° | 120.6° |
| C16 | N15 | C20 | 111.2° | 118.7° |
| N15 | C16 | H4 | 109.3° | 109.6° |
| N15 | C16 | H5 | 109.2° | 109.6° |
| N15 | C13 | O14 | 118.0° | 120.0° |
| C13 | N15 | C20 | 122.0° | 120.6° |
| N15 | C20 | H11 | 108.4° | 109.6° |
| N15 | C20 | H12 | 108.4° | 109.7° |
| C22 | C21 | H13 | 108.0° | 109.5° |
| C21 | C22 | H14 | 109.5° | 109.5° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C21 | C22 | H16 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.5° | 109.6° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.6° |
| H14 | C22 | H15 | 109.4° | 109.4° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C01 | H18 | 109.5° | 109.5° |
| H17 | C01 | H19 | 109.4° | 109.5° |
| H18 | C01 | H19 | 109.5° | 109.5° |
| H20 | C02 | H21 | 109.4° | 109.5° |
| H22 | C03 | H23 | 109.5° | 109.5° |
| H24 | C08 | H25 | 109.5° | 109.4° |
| H24 | C08 | H26 | 109.5° | 109.5° |
| H25 | C08 | H26 | 109.5° | 109.5° |
| H28 | N23 | H29 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | O11 | C09 | 179.2° | 179.7° |
| C12 | C10 | C09 | C04 | 18.2° | 95.3° |
| C12 | C10 | C09 | C07 | 161.7° | 84.8° |
| C10 | C12 | H1 | H2 | 120.0° | 120.0° |
| C10 | C12 | H1 | H3 | 120.0° | 120.0° |
| C10 | C12 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H20 | 120.3° | 120.0° |
| C01 | C02 | C03 | H21 | 120.3° | 119.9° |
| C01 | C02 | C03 | C04 | 166.0° | 180.0° |
| C02 | C01 | H17 | H18 | 120.0° | 120.0° |
| C02 | C01 | H17 | H19 | 120.0° | 120.0° |
| C02 | C01 | H18 | H19 | 120.0° | 120.0° |
| C01 | C02 | H20 | H21 | 119.2° | 119.9° |
| C01 | C02 | C03 | H22 | 73.3° | 60.0° |
| C01 | C02 | C03 | H23 | 45.2° | 60.1° |
| O11 | C10 | C09 | C04 | 162.7° | 85.0° |
| O11 | C10 | C09 | C07 | 17.5° | 94.9° |
| O11 | C10 | C12 | H1 | 0.0° | 95.0° |
| O11 | C10 | C12 | H2 | 120.0° | 145.0° |
| O11 | C10 | C12 | H3 | 120.0° | 25.0° |
| C10 | C09 | C04 | C03 | 0.8° | 0.1° |
| C10 | C09 | C04 | C07 | 179.9° | 179.9° |
| C10 | C09 | C04 | C05 | 178.9° | 179.8° |
| C10 | C09 | C07 | C08 | 0.2° | 0.1° |
| C10 | C09 | C07 | N06 | 179.3° | 179.9° |
| C09 | C10 | C12 | H1 | 179.1° | 84.7° |
| C09 | C10 | C12 | H2 | 59.1° | 35.3° |
| C09 | C10 | C12 | H3 | 60.9° | 155.3° |
| C02 | C03 | C04 | H22 | 120.7° | 120.0° |
| C02 | C03 | C04 | H23 | 120.7° | 120.0° |
| C02 | C03 | C04 | C09 | 82.3° | 90.3° |
| C02 | C03 | C04 | C05 | 99.8° | 90.0° |
| C03 | C02 | C01 | H17 | 180.0° | 60.0° |
| C03 | C02 | C01 | H18 | 60.0° | 59.9° |
| C03 | C02 | C01 | H19 | 60.0° | 180.0° |
| C03 | C02 | H20 | H21 | 119.2° | 120.0° |
| C02 | C03 | H22 | H23 | 117.8° | 120.0° |
| C03 | C04 | C09 | C05 | 178.2° | 179.7° |
| C03 | C04 | C09 | C07 | 179.1° | 180.0° |
| C03 | C04 | C05 | C13 | 3.0° | 0.0° |
| C03 | C04 | C05 | N06 | 179.3° | 180.0° |
| C04 | C03 | C02 | H20 | 45.7° | 60.0° |
| C04 | C03 | C02 | H21 | 73.7° | 60.1° |
| C04 | C03 | H22 | H23 | 117.8° | 120.0° |
| C04 | C09 | C07 | C08 | 179.9° | 179.9° |
| C04 | C09 | C07 | N06 | 0.6° | 0.2° |
| C09 | C04 | C05 | C13 | 178.7° | 179.8° |
| C09 | C04 | C05 | N06 | 1.0° | 0.2° |
| C09 | C04 | C03 | H22 | 157.1° | 149.7° |
| C09 | C04 | C03 | H23 | 38.4° | 29.7° |
| C07 | C09 | C04 | C05 | 0.9° | 0.3° |
| C09 | C07 | C08 | N06 | 179.4° | 179.9° |
| C09 | C07 | N06 | C05 | 0.0° | 0.1° |
| C09 | C07 | C08 | H24 | 90.3° | 85.0° |
| C09 | C07 | C08 | H25 | 149.7° | 35.0° |
| C09 | C07 | C08 | H26 | 29.7° | 155.1° |
| C09 | C07 | N06 | H27 | 180.0° | 179.8° |
| C04 | C05 | N06 | C07 | 0.6° | 0.1° |
| C04 | C05 | C13 | N06 | 177.4° | 180.0° |
| C04 | C05 | C13 | N15 | 144.2° | 71.7° |
| C04 | C05 | C13 | O14 | 39.0° | 108.3° |
| C05 | C04 | C03 | H22 | 20.9° | 30.0° |
| C05 | C04 | C03 | H23 | 139.5° | 150.0° |
| C04 | C05 | N06 | H27 | 179.4° | 180.0° |
| C18 | C17 | C16 | H6 | 121.0° | 120.0° |
| C18 | C17 | C16 | H7 | 121.1° | 120.0° |
| C17 | C18 | C19 | H8 | 121.4° | 120.0° |
| C17 | C18 | C19 | H9 | 121.5° | 120.0° |
| C17 | C18 | C19 | C21 | 144.0° | 178.7° |
| C17 | C18 | C19 | C20 | 19.8° | 61.4° |
| C18 | C17 | C16 | N15 | 43.2° | 54.7° |
| C18 | C17 | C16 | H4 | 77.0° | 65.2° |
| C18 | C17 | C16 | H5 | 163.3° | 174.5° |
| C18 | C17 | H6 | H7 | 116.7° | 120.1° |
| C17 | C18 | H8 | H9 | 115.4° | 120.0° |
| C17 | C18 | C19 | H10 | 99.8° | 58.6° |
| C16 | C17 | C18 | C19 | 24.1° | 61.3° |
| C17 | C16 | N15 | H4 | 120.1° | 119.8° |
| C17 | C16 | N15 | H5 | 120.1° | 119.9° |
| C17 | C16 | N15 | C13 | 118.6° | 126.4° |
| C17 | C16 | N15 | C20 | 59.6° | 53.6° |
| C17 | C16 | H4 | H5 | 119.6° | 120.4° |
| C16 | C17 | H6 | H7 | 116.7° | 120.1° |
| C16 | C17 | C18 | H8 | 145.5° | 178.7° |
| C16 | C17 | C18 | H9 | 97.4° | 58.7° |
| C18 | C19 | C21 | N23 | 96.9° | 60.0° |
| C18 | C19 | C21 | C20 | 127.8° | 119.9° |
| C18 | C19 | C21 | H10 | 116.5° | 120.1° |
| C18 | C19 | C20 | H10 | 119.8° | 120.0° |
| C18 | C19 | C20 | N15 | 36.0° | 54.6° |
| C18 | C19 | C21 | C22 | 141.5° | 180.0° |
| C19 | C18 | C17 | H6 | 145.1° | 58.6° |
| C19 | C18 | C17 | H7 | 97.0° | 178.7° |
| C19 | C18 | H8 | H9 | 115.4° | 119.9° |
| C18 | C19 | C20 | H11 | 156.7° | 174.5° |
| C18 | C19 | C20 | H12 | 84.6° | 65.3° |
| C18 | C19 | C21 | H13 | 21.7° | 60.0° |
| N23 | C21 | C19 | C22 | 121.6° | 120.0° |
| N23 | C21 | C19 | H13 | 118.6° | 120.0° |
| N23 | C21 | C19 | C20 | 135.3° | 179.8° |
| N23 | C21 | C22 | H13 | 118.4° | 120.0° |
| N23 | C21 | C19 | H10 | 19.7° | 60.1° |
| N23 | C21 | C22 | H14 | 180.0° | 60.0° |
| N23 | C21 | C22 | H15 | 60.0° | 180.0° |
| N23 | C21 | C22 | H16 | 60.0° | 60.0° |
| C21 | N23 | H28 | H29 | 120.0° | 124.0° |
| C21 | C19 | C20 | H10 | 115.7° | 120.1° |
| C21 | C19 | C20 | N15 | 160.6° | 174.6° |
| C19 | C21 | C22 | H13 | 119.9° | 120.0° |
| C21 | C19 | C18 | H8 | 94.6° | 58.7° |
| C21 | C19 | C18 | H9 | 22.5° | 61.3° |
| C21 | C19 | C20 | H11 | 78.8° | 65.6° |
| C21 | C19 | C20 | H12 | 39.9° | 54.7° |
| C19 | C21 | C22 | H14 | 58.2° | 180.0° |
| C19 | C21 | C22 | H15 | 61.7° | 60.0° |
| C19 | C21 | C22 | H16 | 178.3° | 60.0° |
| C19 | C21 | N23 | H28 | 180.0° | 56.0° |
| C19 | C21 | N23 | H29 | 60.0° | 180.0° |
| C19 | C20 | N15 | C16 | 57.1° | 53.6° |
| C19 | C20 | N15 | C13 | 121.2° | 126.4° |
| C19 | C20 | N15 | H11 | 120.6° | 119.8° |
| C19 | C20 | N15 | H12 | 120.7° | 119.9° |
| C20 | C19 | C21 | C22 | 13.7° | 60.2° |
| C20 | C19 | C18 | H8 | 141.2° | 178.6° |
| C20 | C19 | C18 | H9 | 101.7° | 58.7° |
| C19 | C20 | H11 | H12 | 118.0° | 120.2° |
| C20 | C19 | C21 | H13 | 106.1° | 59.9° |
| C08 | C07 | N06 | C05 | 179.5° | 180.0° |
| C07 | C08 | H24 | H25 | 120.0° | 120.0° |
| C07 | C08 | H24 | H26 | 120.0° | 120.0° |
| C07 | C08 | H25 | H26 | 120.0° | 120.0° |
| C08 | C07 | N06 | H27 | 0.5° | 0.1° |
| C07 | N06 | C05 | C13 | 178.4° | 179.9° |
| C07 | N06 | C05 | H27 | 180.0° | 179.9° |
| N06 | C07 | C08 | H24 | 90.3° | 95.0° |
| N06 | C07 | C08 | H25 | 29.7° | 145.0° |
| N06 | C07 | C08 | H26 | 149.7° | 25.0° |
| C05 | C13 | N15 | C16 | 3.2° | 174.3° |
| C05 | C13 | N15 | O14 | 176.8° | 180.0° |
| C05 | C13 | N15 | C20 | 178.8° | 5.7° |
| C13 | C05 | N06 | H27 | 1.6° | 0.0° |
| N06 | C05 | C13 | N15 | 38.4° | 108.3° |
| N06 | C05 | C13 | O14 | 138.3° | 71.7° |
| C16 | N15 | C13 | C20 | 178.0° | 180.0° |
| C16 | N15 | C13 | O14 | 180.0° | 5.7° |
| N15 | C16 | H4 | H5 | 119.6° | 120.3° |
| N15 | C16 | C17 | H6 | 164.2° | 65.3° |
| N15 | C16 | C17 | H7 | 77.9° | 174.6° |
| C16 | N15 | C20 | H11 | 177.7° | 173.4° |
| C16 | N15 | C20 | H12 | 63.6° | 66.2° |
| C13 | N15 | C16 | H4 | 121.3° | 113.8° |
| C13 | N15 | C16 | H5 | 1.5° | 6.5° |
| C13 | N15 | C20 | H11 | 0.5° | 6.6° |
| C13 | N15 | C20 | H12 | 118.1° | 113.7° |
| O14 | C13 | N15 | C20 | 2.0° | 174.3° |
| C20 | N15 | C16 | H4 | 60.5° | 66.2° |
| C20 | N15 | C16 | H5 | 179.7° | 173.5° |
| N15 | C20 | C19 | H10 | 83.8° | 65.3° |
| N15 | C20 | H11 | H12 | 118.0° | 120.5° |
| C22 | C21 | C19 | H10 | 101.9° | 59.9° |
| C21 | C22 | H14 | H15 | 120.0° | 120.0° |
| C21 | C22 | H14 | H16 | 120.0° | 120.0° |
| C21 | C22 | H15 | H16 | 120.0° | 120.0° |
| C22 | C21 | N23 | H28 | 55.7° | 176.0° |
| C22 | C21 | N23 | H29 | 64.3° | 60.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C16 | C17 | H6 | 44.0° | 174.8° |
| H4 | C16 | C17 | H7 | 161.9° | 54.8° |
| H5 | C16 | C17 | H6 | 75.7° | 54.5° |
| H5 | C16 | C17 | H7 | 42.2° | 65.5° |
| H6 | C17 | C18 | H8 | 93.4° | 61.4° |
| H6 | C17 | C18 | H9 | 23.6° | 178.6° |
| H7 | C17 | C18 | H8 | 24.5° | 58.7° |
| H7 | C17 | C18 | H9 | 141.5° | 61.3° |
| H8 | C18 | C19 | H10 | 21.6° | 61.4° |
| H9 | C18 | C19 | H10 | 138.7° | 178.6° |
| H10 | C19 | C20 | H11 | 36.9° | 54.5° |
| H10 | C19 | C20 | H12 | 155.5° | 174.7° |
| H10 | C19 | C21 | H13 | 138.2° | 179.9° |
| H13 | C21 | C22 | H14 | 61.7° | 60.0° |
| H13 | C21 | C22 | H15 | 178.4° | 60.0° |
| H13 | C21 | C22 | H16 | 58.4° | NaN° |
| H13 | C21 | N23 | H28 | 62.0° | 64.0° |
| H13 | C21 | N23 | H29 | 178.0° | 60.0° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C01 | H18 | H19 | 120.0° | 120.0° |
| H17 | C01 | C02 | H20 | 59.7° | 60.0° |
| H17 | C01 | C02 | H21 | 59.7° | 180.0° |
| H18 | C01 | C02 | H20 | 60.3° | 180.0° |
| H18 | C01 | C02 | H21 | 179.7° | 60.0° |
| H19 | C01 | C02 | H20 | 179.7° | 60.0° |
| H19 | C01 | C02 | H21 | 60.2° | 60.0° |
| H20 | C02 | C03 | H22 | 166.4° | 180.0° |
| H20 | C02 | C03 | H23 | 75.0° | 60.0° |
| H21 | C02 | C03 | H22 | 47.0° | 60.0° |
| H21 | C02 | C03 | H23 | 165.5° | 180.0° |
| H24 | C08 | H25 | H26 | 120.0° | 120.0° |
