A1AAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| O08 | C13 | doub | 1.21Å | 1.18Å | |
| C13 | N02 | sing | 1.35Å | 1.45Å | |
| O04 | C11 | doub | 1.21Å | 1.25Å | |
| N02 | C04 | sing | 1.46Å | 1.45Å | |
| C11 | O05 | sing | 1.34Å | 1.25Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C07 | P01 | sing | 1.82Å | 1.86Å | |
| C06 | P01 | sing | 1.82Å | 1.85Å | |
| C03 | O01 | doub | 1.21Å | 1.18Å | |
| C03 | N01 | sing | 1.35Å | 1.45Å | |
| C08 | C12 | sing | 1.51Å | 1.52Å | |
| P01 | O03 | doub | 1.48Å | 1.47Å | |
| P01 | O02 | sing | 1.61Å | 1.42Å | |
| N01 | C02 | sing | 1.46Å | 1.45Å | |
| O06 | C12 | doub | 1.21Å | 1.25Å | |
| C12 | O07 | sing | 1.34Å | 1.26Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N01 | H21 | sing | 0.97Å | 1.00Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| O02 | H23 | sing | 0.97Å | 0.95Å | |
| O05 | H24 | sing | 0.97Å | 0.95Å | |
| O07 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | O08 | 120.4° | 120.0° |
| C14 | C13 | N02 | 119.6° | 120.0° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.4° |
| O08 | C13 | N02 | 120.0° | 120.0° |
| C13 | N02 | C04 | 119.6° | 120.0° |
| C13 | N02 | H22 | 120.2° | 120.0° |
| O04 | C11 | O05 | 120.2° | 120.0° |
| O04 | C11 | C10 | 119.9° | 120.0° |
| N02 | C04 | C05 | 108.4° | 109.5° |
| N02 | C04 | C03 | 109.5° | 109.4° |
| N02 | C04 | H6 | 109.8° | 109.5° |
| C04 | N02 | H22 | 120.2° | 120.0° |
| O05 | C11 | C10 | 119.9° | 120.0° |
| C11 | O05 | H24 | 109.5° | 117.0° |
| C11 | C10 | C09 | 107.9° | 109.5° |
| C11 | C10 | H16 | 109.9° | 109.4° |
| C11 | C10 | H17 | 109.9° | 109.5° |
| C05 | C04 | C03 | 111.5° | 109.4° |
| C04 | C05 | C06 | 108.7° | 109.4° |
| C05 | C04 | H6 | 108.8° | 109.5° |
| C04 | C05 | H7 | 109.7° | 109.4° |
| C04 | C05 | H8 | 109.7° | 109.5° |
| C04 | C03 | O01 | 120.4° | 120.0° |
| C04 | C03 | N01 | 119.6° | 120.0° |
| C03 | C04 | H6 | 108.8° | 109.4° |
| C10 | C09 | C08 | 109.1° | 109.5° |
| C10 | C09 | H14 | 109.6° | 109.5° |
| C10 | C09 | H15 | 109.6° | 109.5° |
| C09 | C10 | H16 | 109.9° | 109.5° |
| C09 | C10 | H17 | 109.9° | 109.5° |
| C09 | C08 | C07 | 107.9° | 109.5° |
| C09 | C08 | C12 | 107.9° | 109.4° |
| C09 | C08 | H13 | 110.5° | 109.5° |
| C08 | C09 | H14 | 109.6° | 109.4° |
| C08 | C09 | H15 | 109.6° | 109.5° |
| C05 | C06 | P01 | 110.0° | 109.4° |
| C06 | C05 | H7 | 109.6° | 109.5° |
| C06 | C05 | H8 | 109.7° | 109.5° |
| C05 | C06 | H9 | 109.4° | 109.5° |
| C05 | C06 | H10 | 109.3° | 109.5° |
| C08 | C07 | P01 | 109.9° | 109.5° |
| C07 | C08 | C12 | 109.5° | 109.5° |
| C08 | C07 | H11 | 109.4° | 109.5° |
| C08 | C07 | H12 | 109.4° | 109.5° |
| C07 | C08 | H13 | 110.5° | 109.5° |
| C07 | P01 | C06 | 111.3° | 109.5° |
| C07 | P01 | O03 | 112.6° | 109.5° |
| C07 | P01 | O02 | 112.6° | 109.5° |
| P01 | C07 | H11 | 109.4° | 109.4° |
| P01 | C07 | H12 | 109.4° | 109.4° |
| C06 | P01 | O03 | 107.5° | 109.5° |
| C06 | P01 | O02 | 114.3° | 109.5° |
| P01 | C06 | H9 | 109.3° | 109.4° |
| P01 | C06 | H10 | 109.3° | 109.5° |
| O01 | C03 | N01 | 120.0° | 120.0° |
| C03 | N01 | C02 | 120.0° | 120.0° |
| C03 | N01 | H21 | 120.0° | 120.0° |
| C08 | C12 | O06 | 119.6° | 120.0° |
| C08 | C12 | O07 | 120.5° | 120.0° |
| C12 | C08 | H13 | 110.5° | 109.4° |
| O03 | P01 | O02 | 97.7° | 109.5° |
| P01 | O02 | H23 | 109.5° | 114.0° |
| N01 | C02 | C01 | 109.5° | 109.4° |
| N01 | C02 | H4 | 109.5° | 109.5° |
| N01 | C02 | H5 | 109.5° | 109.5° |
| C02 | N01 | H21 | 120.0° | 120.0° |
| O06 | C12 | O07 | 120.0° | 120.0° |
| C12 | O07 | H25 | 109.5° | 117.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | O08 | N02 | 180.0° | 179.9° |
| C14 | C13 | N02 | C04 | 179.9° | 180.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H20 | 120.0° | 120.0° |
| C13 | C14 | H19 | H20 | 120.0° | 119.9° |
| C14 | C13 | N02 | H22 | 0.1° | 0.1° |
| O08 | C13 | N02 | C04 | 0.0° | 0.1° |
| O08 | C13 | C14 | H18 | 0.0° | 119.9° |
| O08 | C13 | C14 | H19 | 120.0° | 0.1° |
| O08 | C13 | C14 | H20 | 120.0° | 120.0° |
| O08 | C13 | N02 | H22 | 180.0° | 180.0° |
| C13 | N02 | C04 | H22 | 180.0° | 179.9° |
| C13 | N02 | C04 | C05 | 176.0° | 59.9° |
| C13 | N02 | C04 | C03 | 62.2° | 60.1° |
| C13 | N02 | C04 | H6 | 57.2° | 180.0° |
| N02 | C13 | C14 | H18 | 180.0° | 60.0° |
| N02 | C13 | C14 | H19 | 59.9° | 180.0° |
| N02 | C13 | C14 | H20 | 60.1° | 60.1° |
| O04 | C11 | O05 | C10 | 179.6° | 180.0° |
| O04 | C11 | C10 | C09 | 38.4° | 0.0° |
| O04 | C11 | C10 | H16 | 158.2° | 120.0° |
| O04 | C11 | C10 | H17 | 81.3° | 120.0° |
| O04 | C11 | O05 | H24 | 0.0° | 0.0° |
| N02 | C04 | C05 | C03 | 120.6° | 120.0° |
| N02 | C04 | C05 | H6 | 119.4° | 120.1° |
| N02 | C04 | C03 | H6 | 120.0° | 120.0° |
| N02 | C04 | C05 | C06 | 178.6° | 65.0° |
| N02 | C04 | C03 | O01 | 147.4° | 20.0° |
| N02 | C04 | C03 | N01 | 31.4° | 160.0° |
| N02 | C04 | C05 | H7 | 61.5° | 54.9° |
| N02 | C04 | C05 | H8 | 58.7° | 175.0° |
| O05 | C11 | C10 | C09 | 141.2° | 180.0° |
| O05 | C11 | C10 | H16 | 21.4° | 60.0° |
| O05 | C11 | C10 | H17 | 99.1° | 60.0° |
| C11 | C10 | C09 | H16 | 119.8° | 120.0° |
| C11 | C10 | C09 | H17 | 119.7° | 120.0° |
| C11 | C10 | C09 | C08 | 171.6° | 180.0° |
| C11 | C10 | C09 | H14 | 68.5° | 60.0° |
| C11 | C10 | C09 | H15 | 51.7° | 60.0° |
| C11 | C10 | H16 | H17 | 120.7° | 120.0° |
| C10 | C11 | O05 | H24 | 179.6° | 180.0° |
| C05 | C04 | C03 | H6 | 120.0° | 120.0° |
| C04 | C05 | C06 | H7 | 119.9° | 119.9° |
| C04 | C05 | C06 | H8 | 119.9° | 120.0° |
| C04 | C05 | C06 | P01 | 170.5° | 180.0° |
| C05 | C04 | C03 | O01 | 92.6° | 100.0° |
| C05 | C04 | C03 | N01 | 88.6° | 80.0° |
| C04 | C05 | H7 | H8 | 120.4° | 120.0° |
| C04 | C05 | C06 | H9 | 50.4° | 60.1° |
| C04 | C05 | C06 | H10 | 69.5° | 60.0° |
| C05 | C04 | N02 | H22 | 4.0° | 120.0° |
| C03 | C04 | C05 | C06 | 58.0° | 175.0° |
| C04 | C03 | O01 | N01 | 178.8° | 180.0° |
| C04 | C03 | N01 | C02 | 179.6° | 180.0° |
| C03 | C04 | C05 | H7 | 177.9° | 65.1° |
| C03 | C04 | C05 | H8 | 61.9° | 55.0° |
| C04 | C03 | N01 | H21 | 0.4° | 0.0° |
| C03 | C04 | N02 | H22 | 117.9° | 120.0° |
| C10 | C09 | C08 | H14 | 119.9° | 120.0° |
| C10 | C09 | C08 | H15 | 119.9° | 120.0° |
| C10 | C09 | C08 | C07 | 175.2° | 175.0° |
| C10 | C09 | C08 | C12 | 56.9° | 65.0° |
| C10 | C09 | C08 | H13 | 63.9° | 54.9° |
| C10 | C09 | H14 | H15 | 120.2° | 120.0° |
| C09 | C10 | H16 | H17 | 120.7° | 120.0° |
| C09 | C08 | C07 | C12 | 117.2° | 120.0° |
| C09 | C08 | C07 | H13 | 120.9° | 120.1° |
| C09 | C08 | C07 | P01 | 176.6° | 165.0° |
| C09 | C08 | C12 | H13 | 120.9° | 120.0° |
| C09 | C08 | C12 | O06 | 65.4° | 120.0° |
| C09 | C08 | C12 | O07 | 114.5° | 60.0° |
| C09 | C08 | C07 | H11 | 63.3° | 75.0° |
| C09 | C08 | C07 | H12 | 56.6° | 45.0° |
| C08 | C09 | H14 | H15 | 120.2° | 120.0° |
| C08 | C09 | C10 | H16 | 51.8° | 60.0° |
| C08 | C09 | C10 | H17 | 68.7° | 60.0° |
| C05 | C06 | P01 | C07 | 62.7° | 175.0° |
| C05 | C06 | P01 | H9 | 120.1° | 119.9° |
| C05 | C06 | P01 | H10 | 120.1° | 120.0° |
| C05 | C06 | P01 | O03 | 173.5° | 55.0° |
| C05 | C06 | P01 | O02 | 66.2° | 65.0° |
| C06 | C05 | C04 | H6 | 62.0° | 55.1° |
| C06 | C05 | H7 | H8 | 120.4° | 120.1° |
| C05 | C06 | H9 | H10 | 119.8° | 120.0° |
| C08 | C07 | P01 | H11 | 120.1° | 120.0° |
| C08 | C07 | P01 | H12 | 120.1° | 120.0° |
| C08 | C07 | P01 | C06 | 172.8° | 175.0° |
| C07 | C08 | C12 | H13 | 121.9° | 120.0° |
| C08 | C07 | P01 | O03 | 52.0° | 55.0° |
| C08 | C07 | P01 | O02 | 57.3° | 65.0° |
| C07 | C08 | C12 | O06 | 51.8° | 0.0° |
| C07 | C08 | C12 | O07 | 128.2° | 180.0° |
| C08 | C07 | H11 | H12 | 119.8° | 120.0° |
| C07 | C08 | C09 | H14 | 55.3° | 55.0° |
| C07 | C08 | C09 | H15 | 64.9° | 65.0° |
| C07 | P01 | C06 | O03 | 123.7° | 120.0° |
| C07 | P01 | C06 | O02 | 129.0° | 120.0° |
| P01 | C07 | C08 | C12 | 66.1° | 75.0° |
| C07 | P01 | O03 | O02 | 118.4° | 120.0° |
| C07 | P01 | C06 | H9 | 177.2° | 55.0° |
| C07 | P01 | C06 | H10 | 57.3° | 65.0° |
| P01 | C07 | H11 | H12 | 119.8° | 120.0° |
| P01 | C07 | C08 | H13 | 55.8° | 45.0° |
| C07 | P01 | O02 | H23 | 118.4° | 60.0° |
| C06 | P01 | O03 | O02 | 118.6° | 120.0° |
| P01 | C06 | C05 | H7 | 69.7° | 60.1° |
| P01 | C06 | C05 | H8 | 50.6° | 60.0° |
| P01 | C06 | H9 | H10 | 119.7° | 120.1° |
| C06 | P01 | C07 | H11 | 67.1° | 65.0° |
| C06 | P01 | C07 | H12 | 52.8° | 55.0° |
| C06 | P01 | O02 | H23 | 113.3° | 60.0° |
| O01 | C03 | N01 | C02 | 0.8° | 0.0° |
| O01 | C03 | C04 | H6 | 27.4° | 140.0° |
| O01 | C03 | N01 | H21 | 179.2° | 180.0° |
| C03 | N01 | C02 | H21 | 180.0° | 179.9° |
| C03 | N01 | C02 | C01 | 120.1° | 180.0° |
| C03 | N01 | C02 | H4 | 0.1° | 60.0° |
| C03 | N01 | C02 | H5 | 119.9° | 60.1° |
| N01 | C03 | C04 | H6 | 151.5° | 40.0° |
| C08 | C12 | O06 | O07 | 180.0° | 180.0° |
| C12 | C08 | C07 | H11 | 53.9° | 45.0° |
| C12 | C08 | C07 | H12 | 173.8° | 165.0° |
| C12 | C08 | C09 | H14 | 63.0° | 175.0° |
| C12 | C08 | C09 | H15 | 176.9° | 55.0° |
| C08 | C12 | O07 | H25 | 180.0° | 180.0° |
| O03 | P01 | C06 | H9 | 53.4° | 64.9° |
| O03 | P01 | C06 | H10 | 66.4° | 175.0° |
| O03 | P01 | C07 | H11 | 172.1° | 175.0° |
| O03 | P01 | C07 | H12 | 68.0° | 65.0° |
| O03 | P01 | O02 | H23 | 0.0° | 180.0° |
| O02 | P01 | C06 | H9 | 53.9° | 175.0° |
| O02 | P01 | C06 | H10 | 173.7° | 54.9° |
| O02 | P01 | C07 | H11 | 62.8° | 55.0° |
| O02 | P01 | C07 | H12 | 177.3° | 175.0° |
| N01 | C02 | C01 | H4 | 120.0° | 120.0° |
| N01 | C02 | C01 | H5 | 120.0° | 120.0° |
| N01 | C02 | C01 | H1 | 180.0° | 60.0° |
| N01 | C02 | C01 | H2 | 60.0° | 60.0° |
| N01 | C02 | C01 | H3 | 60.0° | 180.0° |
| N01 | C02 | H4 | H5 | 120.0° | 120.1° |
| O06 | C12 | C08 | H13 | 173.7° | 120.0° |
| O06 | C12 | O07 | H25 | 0.0° | 0.0° |
| O07 | C12 | C08 | H13 | 6.4° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | N01 | H21 | 59.9° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 60.0° | 60.0° |
| H1 | C01 | C02 | H5 | 60.0° | 180.0° |
| H2 | C01 | C02 | H4 | 180.0° | 180.0° |
| H2 | C01 | C02 | H5 | 60.0° | 60.0° |
| H3 | C01 | C02 | H4 | 60.0° | 60.0° |
| H3 | C01 | C02 | H5 | 180.0° | 60.0° |
| H4 | C02 | N01 | H21 | 179.9° | 120.0° |
| H5 | C02 | N01 | H21 | 60.1° | 120.0° |
| H6 | C04 | C05 | H7 | 57.9° | 175.0° |
| H6 | C04 | C05 | H8 | 178.2° | 64.9° |
| H6 | C04 | N02 | H22 | 122.8° | 0.1° |
| H7 | C05 | C06 | H9 | 170.2° | 180.0° |
| H7 | C05 | C06 | H10 | 50.4° | 60.0° |
| H8 | C05 | C06 | H9 | 69.5° | 59.9° |
| H8 | C05 | C06 | H10 | 170.6° | 180.0° |
| H11 | C07 | C08 | H13 | 175.8° | 164.9° |
| H12 | C07 | C08 | H13 | 64.3° | 75.0° |
| H13 | C08 | C09 | H14 | 176.1° | 65.0° |
| H13 | C08 | C09 | H15 | 56.0° | 174.9° |
| H14 | C09 | C10 | H16 | 171.7° | 180.0° |
| H14 | C09 | C10 | H17 | 51.3° | 60.0° |
| H15 | C09 | C10 | H16 | 68.1° | 60.0° |
| H15 | C09 | C10 | H17 | 171.4° | 180.0° |
| H18 | C14 | H19 | H20 | 119.9° | 120.0° |
