A1AU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C8 | sing | 1.51Å | 1.53Å | |
| C13 | O4 | doub | 1.21Å | 1.18Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | O5 | sing | 1.43Å | 1.40Å | |
| C16 | O6 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.35Å | 1.45Å | |
| C4 | O1 | doub | 1.21Å | 1.18Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.45Å | |
| C6 | O2 | sing | 1.43Å | 1.40Å | |
| C7 | N2 | sing | 1.35Å | 1.45Å | |
| C7 | O3 | doub | 1.21Å | 1.19Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| O2 | H28 | sing | 0.97Å | 0.95Å | |
| O5 | H29 | sing | 0.97Å | 0.95Å | |
| O6 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H21 | 108.4° | 109.5° |
| C1 | C2 | H22 | 108.5° | 109.4° |
| C11 | C10 | C12 | 119.3° | 109.5° |
| C11 | C10 | C9 | 118.3° | 109.5° |
| C11 | C10 | H6 | 93.0° | 109.4° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C12 | C10 | C9 | 121.6° | 109.5° |
| C12 | C10 | H6 | 93.0° | 109.4° |
| C10 | C12 | H15 | 109.5° | 109.4° |
| C10 | C12 | H16 | 109.4° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C9 | C8 | 120.9° | 109.5° |
| C9 | C10 | H6 | 93.0° | 109.5° |
| C10 | C9 | H25 | 106.5° | 109.5° |
| C10 | C9 | H26 | 106.5° | 109.5° |
| C14 | C13 | C8 | 120.6° | 120.0° |
| C14 | C13 | O4 | 121.3° | 120.0° |
| C13 | C14 | C15 | 115.1° | 109.4° |
| C13 | C14 | C16 | 108.1° | 109.5° |
| C13 | C14 | H18 | 109.6° | 109.5° |
| C8 | C13 | O4 | 115.1° | 120.0° |
| C13 | C8 | C9 | 108.9° | 109.5° |
| C13 | C8 | N2 | 106.0° | 109.5° |
| C13 | C8 | H5 | 112.6° | 109.5° |
| C15 | C14 | C16 | 104.2° | 109.4° |
| C14 | C15 | O5 | 114.3° | 109.4° |
| C14 | C15 | H7 | 108.2° | 109.5° |
| C14 | C15 | H8 | 108.3° | 109.5° |
| C15 | C14 | H18 | 109.8° | 109.5° |
| C14 | C16 | O6 | 110.3° | 109.5° |
| C16 | C14 | H18 | 109.8° | 109.5° |
| C14 | C16 | H19 | 109.3° | 109.5° |
| C14 | C16 | H20 | 109.2° | 109.5° |
| O5 | C15 | H7 | 108.3° | 109.4° |
| O5 | C15 | H8 | 108.2° | 109.5° |
| C15 | O5 | H29 | 109.5° | 114.1° |
| O6 | C16 | H19 | 109.3° | 109.4° |
| O6 | C16 | H20 | 109.3° | 109.5° |
| C16 | O6 | H30 | 109.5° | 114.0° |
| C2 | C3 | C4 | 110.8° | 109.4° |
| C3 | C2 | H21 | 108.4° | 109.5° |
| C3 | C2 | H22 | 108.5° | 109.5° |
| C2 | C3 | H23 | 109.2° | 109.5° |
| C2 | C3 | H24 | 109.2° | 109.5° |
| C3 | C4 | N1 | 123.1° | 120.0° |
| C3 | C4 | O1 | 118.1° | 120.0° |
| C4 | C3 | H23 | 109.1° | 109.5° |
| C4 | C3 | H24 | 109.1° | 109.5° |
| N1 | C4 | O1 | 118.8° | 120.0° |
| C4 | N1 | C5 | 114.2° | 120.0° |
| C4 | N1 | H1 | 122.9° | 120.0° |
| C6 | C5 | C7 | 118.9° | 109.5° |
| C6 | C5 | N1 | 118.7° | 109.5° |
| C5 | C6 | O2 | 106.1° | 109.5° |
| C6 | C5 | H2 | 99.2° | 109.5° |
| C5 | C6 | H3 | 110.3° | 109.4° |
| C5 | C6 | H4 | 110.3° | 109.5° |
| C7 | C5 | N1 | 114.7° | 109.5° |
| C5 | C7 | N2 | 116.7° | 120.0° |
| C5 | C7 | O3 | 122.0° | 119.9° |
| C7 | C5 | H2 | 99.2° | 109.4° |
| C5 | N1 | H1 | 122.9° | 120.0° |
| N1 | C5 | H2 | 99.6° | 109.5° |
| O2 | C6 | H3 | 110.3° | 109.5° |
| O2 | C6 | H4 | 110.3° | 109.5° |
| C6 | O2 | H28 | 109.5° | 114.0° |
| N2 | C7 | O3 | 121.2° | 120.1° |
| C7 | N2 | C8 | 124.4° | 120.0° |
| C7 | N2 | H27 | 117.8° | 120.0° |
| C9 | C8 | N2 | 102.2° | 109.5° |
| C9 | C8 | H5 | 112.5° | 109.4° |
| C8 | C9 | H25 | 106.5° | 109.4° |
| C8 | C9 | H26 | 106.5° | 109.5° |
| N2 | C8 | H5 | 114.0° | 109.5° |
| C8 | N2 | H27 | 117.8° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H14 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.4° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H21 | 120.6° | 120.0° |
| C1 | C2 | C3 | H22 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 68.3° | 180.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 118.1° | 119.9° |
| C1 | C2 | C3 | H23 | 51.8° | 60.0° |
| C1 | C2 | C3 | H24 | 171.5° | 60.0° |
| C11 | C10 | C12 | C9 | 169.6° | 120.1° |
| C11 | C10 | C12 | H6 | 95.1° | 119.9° |
| C11 | C10 | C9 | H6 | 95.0° | 120.0° |
| C11 | C10 | C9 | C8 | 157.1° | 174.9° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H14 | 120.0° | 119.9° |
| C10 | C11 | H13 | H14 | 120.0° | 119.9° |
| C11 | C10 | C12 | H15 | 180.0° | 60.0° |
| C11 | C10 | C12 | H16 | 60.0° | 180.0° |
| C11 | C10 | C12 | H17 | 60.0° | 59.9° |
| C11 | C10 | C9 | H25 | 35.5° | 55.0° |
| C11 | C10 | C9 | H26 | 81.3° | 65.0° |
| C12 | C10 | C9 | H6 | 95.3° | 120.0° |
| C12 | C10 | C9 | C8 | 33.2° | 65.0° |
| C12 | C10 | C11 | H12 | 180.0° | 59.9° |
| C12 | C10 | C11 | H13 | 60.0° | 180.0° |
| C12 | C10 | C11 | H14 | 60.0° | 60.1° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C10 | C12 | H15 | H17 | 120.0° | 120.0° |
| C10 | C12 | H16 | H17 | 120.0° | 120.1° |
| C12 | C10 | C9 | H25 | 154.7° | 175.1° |
| C12 | C10 | C9 | H26 | 88.4° | 55.0° |
| C10 | C9 | C8 | C13 | 131.7° | 175.0° |
| C10 | C9 | C8 | H25 | 121.6° | 120.0° |
| C10 | C9 | C8 | H26 | 121.6° | 120.0° |
| C10 | C9 | C8 | N2 | 116.4° | 65.0° |
| C10 | C9 | C8 | H5 | 6.2° | 55.0° |
| C9 | C10 | C11 | H12 | 10.0° | 180.0° |
| C9 | C10 | C11 | H13 | 130.1° | 60.0° |
| C9 | C10 | C11 | H14 | 110.0° | 60.0° |
| C9 | C10 | C12 | H15 | 10.4° | 60.0° |
| C9 | C10 | C12 | H16 | 109.6° | 60.0° |
| C9 | C10 | C12 | H17 | 130.4° | 180.0° |
| C10 | C9 | H25 | H26 | 114.8° | 120.0° |
| C14 | C13 | C8 | O4 | 160.6° | 180.0° |
| C13 | C14 | C15 | C16 | 118.2° | 119.9° |
| C13 | C14 | C15 | H18 | 124.2° | 120.0° |
| C13 | C14 | C16 | H18 | 119.6° | 120.0° |
| C13 | C14 | C15 | O5 | 3.8° | 175.0° |
| C13 | C14 | C16 | O6 | 103.5° | 65.0° |
| C14 | C13 | C8 | C9 | 174.0° | 74.9° |
| C14 | C13 | C8 | N2 | 76.7° | 165.0° |
| C14 | C13 | C8 | H5 | 48.5° | 45.0° |
| C13 | C14 | C15 | H7 | 124.5° | 55.1° |
| C13 | C14 | C15 | H8 | 116.9° | 65.0° |
| C13 | C14 | C16 | H19 | 136.4° | 175.0° |
| C13 | C14 | C16 | H20 | 16.7° | 55.0° |
| C8 | C13 | C14 | C15 | 133.7° | 155.0° |
| C8 | C13 | C14 | C16 | 17.7° | 85.0° |
| C13 | C8 | N2 | C7 | 165.9° | 155.0° |
| C13 | C8 | C9 | N2 | 111.8° | 120.0° |
| C13 | C8 | C9 | H5 | 125.6° | 120.0° |
| C13 | C8 | N2 | H5 | 124.4° | 120.0° |
| C8 | C13 | C14 | H18 | 102.0° | 35.0° |
| C13 | C8 | C9 | H25 | 10.2° | 65.0° |
| C13 | C8 | C9 | H26 | 106.7° | 55.0° |
| C13 | C8 | N2 | H27 | 14.1° | 24.9° |
| O4 | C13 | C14 | C15 | 25.7° | 25.0° |
| O4 | C13 | C14 | C16 | 141.7° | 95.0° |
| O4 | C13 | C8 | C9 | 25.3° | 105.1° |
| O4 | C13 | C8 | N2 | 83.9° | 15.0° |
| O4 | C13 | C8 | H5 | 150.8° | 135.0° |
| O4 | C13 | C14 | H18 | 98.6° | 145.0° |
| C15 | C14 | C16 | H18 | 117.6° | 120.0° |
| C14 | C15 | O5 | H7 | 120.7° | 120.0° |
| C14 | C15 | O5 | H8 | 120.7° | 120.0° |
| C15 | C14 | C16 | O6 | 133.7° | 175.0° |
| C14 | C15 | H7 | H8 | 117.8° | 120.0° |
| C15 | C14 | C16 | H19 | 13.5° | 55.1° |
| C15 | C14 | C16 | H20 | 106.2° | 65.0° |
| C14 | C15 | O5 | H29 | 13.6° | 180.0° |
| C16 | C14 | C15 | O5 | 114.4° | 65.1° |
| C14 | C16 | O6 | H19 | 120.1° | 120.0° |
| C14 | C16 | O6 | H20 | 120.1° | 120.0° |
| C16 | C14 | C15 | H7 | 6.3° | 175.0° |
| C16 | C14 | C15 | H8 | 124.9° | 54.9° |
| C14 | C16 | H19 | H20 | 119.6° | 120.0° |
| C14 | C16 | O6 | H30 | 180.0° | 180.0° |
| O5 | C15 | H7 | H8 | 117.8° | 120.0° |
| O5 | C15 | C14 | H18 | 128.0° | 55.0° |
| O6 | C16 | C14 | H18 | 16.1° | 55.0° |
| O6 | C16 | H19 | H20 | 119.6° | 120.0° |
| C2 | C3 | C4 | H23 | 120.2° | 120.0° |
| C2 | C3 | C4 | H24 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 176.8° | 180.0° |
| C2 | C3 | C4 | O1 | 4.2° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | H21 | H22 | 118.2° | 120.1° |
| C2 | C3 | H23 | H24 | 119.4° | 120.0° |
| C3 | C4 | N1 | O1 | 179.0° | 180.0° |
| C3 | C4 | N1 | C5 | 179.5° | 179.7° |
| C3 | C4 | N1 | H1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H21 | 171.1° | 60.0° |
| C4 | C3 | C2 | H22 | 52.3° | 60.0° |
| C4 | C3 | H23 | H24 | 119.4° | 120.0° |
| C4 | N1 | C5 | C6 | 63.9° | 84.7° |
| C4 | N1 | C5 | C7 | 85.2° | 155.3° |
| C4 | N1 | C5 | H1 | 180.0° | 179.6° |
| C4 | N1 | C5 | H2 | 170.0° | 35.3° |
| N1 | C4 | C3 | H23 | 56.6° | 59.9° |
| N1 | C4 | C3 | H24 | 63.1° | 60.0° |
| O1 | C4 | N1 | C5 | 1.5° | 0.3° |
| O1 | C4 | N1 | H1 | 178.5° | 179.9° |
| O1 | C4 | C3 | H23 | 124.4° | 120.0° |
| O1 | C4 | C3 | H24 | 116.0° | 120.0° |
| C6 | C5 | C7 | N1 | 149.0° | 120.0° |
| C6 | C5 | C7 | H2 | 105.9° | 120.0° |
| C6 | C5 | N1 | H2 | 106.1° | 120.0° |
| C5 | C6 | O2 | H3 | 119.5° | 119.9° |
| C5 | C6 | O2 | H4 | 119.5° | 120.0° |
| C6 | C5 | C7 | N2 | 83.8° | 60.0° |
| C6 | C5 | C7 | O3 | 92.3° | 120.0° |
| C6 | C5 | N1 | H1 | 116.0° | 94.9° |
| C5 | C6 | H3 | H4 | 121.6° | 120.0° |
| C5 | C6 | O2 | H28 | 180.0° | 180.0° |
| C7 | C5 | N1 | H2 | 104.8° | 120.0° |
| C7 | C5 | C6 | O2 | 117.2° | 55.0° |
| C5 | C7 | N2 | O3 | 176.1° | 180.0° |
| C5 | C7 | N2 | C8 | 176.4° | 180.0° |
| C7 | C5 | N1 | H1 | 94.9° | 25.1° |
| C7 | C5 | C6 | H3 | 123.4° | 65.0° |
| C7 | C5 | C6 | H4 | 2.3° | 175.0° |
| C5 | C7 | N2 | H27 | 3.6° | 0.0° |
| N1 | C5 | C6 | O2 | 95.0° | 65.0° |
| N1 | C5 | C7 | N2 | 127.2° | 180.0° |
| N1 | C5 | C7 | O3 | 56.7° | 0.0° |
| N1 | C5 | C6 | H3 | 24.4° | 175.0° |
| N1 | C5 | C6 | H4 | 145.5° | 55.0° |
| O2 | C6 | C5 | H2 | 11.3° | 175.0° |
| O2 | C6 | H3 | H4 | 121.6° | 120.0° |
| C7 | N2 | C8 | C9 | 80.1° | 85.0° |
| C7 | N2 | C8 | H27 | 180.0° | 179.9° |
| N2 | C7 | C5 | H2 | 22.1° | 60.0° |
| C7 | N2 | C8 | H5 | 41.5° | 35.0° |
| O3 | C7 | N2 | C8 | 7.5° | 0.1° |
| O3 | C7 | C5 | H2 | 161.8° | 120.0° |
| O3 | C7 | N2 | H27 | 172.5° | 180.0° |
| C9 | C8 | N2 | H5 | 121.6° | 120.0° |
| C8 | C9 | C10 | H6 | 62.2° | 55.0° |
| C8 | C9 | H25 | H26 | 114.9° | 120.0° |
| C9 | C8 | N2 | H27 | 99.8° | 95.1° |
| N2 | C8 | C9 | H25 | 122.0° | 55.0° |
| N2 | C8 | C9 | H26 | 5.1° | 175.0° |
| H1 | N1 | C5 | H2 | 10.0° | 145.1° |
| H2 | C5 | C6 | H3 | 130.7° | 55.0° |
| H2 | C5 | C6 | H4 | 108.2° | 65.0° |
| H3 | C6 | O2 | H28 | 60.6° | 60.1° |
| H4 | C6 | O2 | H28 | 60.5° | 59.9° |
| H5 | C8 | C9 | H25 | 115.4° | 175.0° |
| H5 | C8 | C9 | H26 | 127.7° | 65.0° |
| H5 | C8 | N2 | H27 | 138.6° | 145.0° |
| H6 | C10 | C11 | H12 | 84.9° | 60.0° |
| H6 | C10 | C11 | H13 | 35.1° | 60.0° |
| H6 | C10 | C11 | H14 | 155.1° | 180.0° |
| H6 | C10 | C12 | H15 | 84.9° | 180.0° |
| H6 | C10 | C12 | H16 | 155.1° | 60.0° |
| H6 | C10 | C12 | H17 | 35.1° | 60.0° |
| H6 | C10 | C9 | H25 | 59.4° | 65.0° |
| H6 | C10 | C9 | H26 | 176.3° | 175.0° |
| H7 | C15 | C14 | H18 | 111.2° | 65.0° |
| H7 | C15 | O5 | H29 | 134.3° | 60.1° |
| H8 | C15 | C14 | H18 | 7.3° | 175.0° |
| H8 | C15 | O5 | H29 | 107.1° | 60.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H21 | 59.4° | 59.9° |
| H9 | C1 | C2 | H22 | 59.4° | 60.0° |
| H10 | C1 | C2 | H21 | 60.6° | 60.1° |
| H10 | C1 | C2 | H22 | 179.4° | 180.0° |
| H11 | C1 | C2 | H21 | 179.4° | 179.9° |
| H11 | C1 | C2 | H22 | 60.6° | 60.0° |
| H12 | C11 | H13 | H14 | 120.0° | 120.1° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
| H18 | C14 | C16 | H19 | 104.0° | 65.0° |
| H18 | C14 | C16 | H20 | 136.3° | 175.0° |
| H19 | C16 | O6 | H30 | 59.9° | 60.0° |
| H20 | C16 | O6 | H30 | 59.8° | 60.0° |
| H21 | C2 | C3 | H23 | 68.8° | 60.0° |
| H21 | C2 | C3 | H24 | 50.9° | 180.0° |
| H22 | C2 | C3 | H23 | 172.4° | 180.0° |
| H22 | C2 | C3 | H24 | 67.9° | 60.0° |
