A1B71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O15 | C09 | doub | 1.22Å | 1.24Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | O10 | sing | 1.45Å | 1.44Å | |
| C09 | O10 | sing | 1.35Å | 1.37Å | |
| C09 | N08 | sing | 1.35Å | 1.34Å | |
| N08 | C07 | sing | 1.46Å | 1.47Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| O17 | C16 | sing | 1.43Å | 1.42Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C16 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å | |
| O17 | H23 | sing | 0.97Å | 0.95Å | |
| C02 | OXT | sing | 1.34Å | 1.35Å | |
| OXT | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C13 | 108.4° | 109.5° |
| C12 | C11 | C14 | 110.3° | 109.5° |
| C12 | C11 | O10 | 111.3° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| O15 | C09 | O10 | 122.9° | 120.0° |
| O15 | C09 | N08 | 118.9° | 119.9° |
| C13 | C11 | C14 | 107.6° | 109.5° |
| C13 | C11 | O10 | 108.5° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C14 | C11 | O10 | 110.6° | 109.5° |
| C11 | C14 | H17 | 109.5° | 109.5° |
| C11 | C14 | H18 | 109.5° | 109.5° |
| C11 | C14 | H19 | 109.5° | 109.5° |
| C11 | O10 | C09 | 123.0° | 117.0° |
| O10 | C09 | N08 | 118.1° | 120.0° |
| C09 | N08 | C07 | 123.4° | 120.0° |
| C09 | N08 | H22 | 118.3° | 120.0° |
| N08 | C07 | C06 | 108.2° | 109.5° |
| N08 | C07 | H9 | 109.8° | 109.5° |
| N08 | C07 | H10 | 109.8° | 109.5° |
| C07 | N08 | H22 | 118.3° | 120.0° |
| C07 | C06 | C05 | 110.5° | 109.5° |
| C07 | C06 | H7 | 109.3° | 109.5° |
| C07 | C06 | H8 | 109.2° | 109.4° |
| C06 | C07 | H9 | 109.8° | 109.5° |
| C06 | C07 | H10 | 109.8° | 109.4° |
| O17 | C16 | C03 | 110.2° | 109.5° |
| O17 | C16 | H20 | 109.3° | 109.4° |
| O17 | C16 | H21 | 109.3° | 109.4° |
| C16 | O17 | H23 | 109.5° | 114.0° |
| C06 | C05 | C04 | 114.6° | 109.5° |
| C06 | C05 | H5 | 108.1° | 109.5° |
| C06 | C05 | H6 | 108.2° | 109.4° |
| C05 | C06 | H7 | 109.2° | 109.5° |
| C05 | C06 | H8 | 109.2° | 109.5° |
| C05 | C04 | C03 | 121.7° | 109.4° |
| C05 | C04 | H3 | 106.3° | 109.5° |
| C05 | C04 | H4 | 106.3° | 109.5° |
| C04 | C05 | H5 | 108.2° | 109.5° |
| C04 | C05 | H6 | 108.2° | 109.5° |
| C16 | C03 | C04 | 117.6° | 109.5° |
| C16 | C03 | C02 | 107.3° | 109.5° |
| C16 | C03 | H2 | 109.6° | 109.5° |
| C03 | C16 | H20 | 109.3° | 109.5° |
| C03 | C16 | H21 | 109.3° | 109.5° |
| C04 | C03 | C02 | 103.0° | 109.5° |
| C04 | C03 | H2 | 109.3° | 109.5° |
| C03 | C04 | H3 | 106.4° | 109.5° |
| C03 | C04 | H4 | 106.3° | 109.5° |
| C03 | C02 | O01 | 117.2° | 120.0° |
| C02 | C03 | H2 | 109.6° | 109.5° |
| C03 | C02 | OXT | 120.9° | 120.0° |
| O01 | C02 | OXT | 121.8° | 120.0° |
| H3 | C04 | H4 | 109.4° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.4° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.4° |
| H17 | C14 | H18 | 109.4° | 109.4° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| C02 | OXT | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C13 | C14 | 119.4° | 120.0° |
| C12 | C11 | C13 | O10 | 121.0° | 120.0° |
| C12 | C11 | C14 | O10 | 123.5° | 120.0° |
| C12 | C11 | O10 | C09 | 61.9° | 180.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.1° |
| C11 | C12 | H11 | H13 | 120.0° | 119.9° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 180.0° | 180.0° |
| C12 | C11 | C13 | H15 | 60.0° | 60.0° |
| C12 | C11 | C13 | H16 | 60.0° | 60.0° |
| C12 | C11 | C14 | H17 | 180.0° | 60.0° |
| C12 | C11 | C14 | H18 | 60.0° | 60.0° |
| C12 | C11 | C14 | H19 | 60.0° | 179.9° |
| O15 | C09 | O10 | C11 | 1.3° | 0.0° |
| O15 | C09 | O10 | N08 | 178.3° | 180.0° |
| O15 | C09 | N08 | C07 | 1.8° | 0.0° |
| O15 | C09 | N08 | H22 | 178.2° | 180.0° |
| C13 | C11 | C14 | O10 | 118.3° | 120.0° |
| C13 | C11 | O10 | C09 | 178.9° | 60.0° |
| C13 | C11 | C12 | H11 | 180.0° | 59.9° |
| C13 | C11 | C12 | H12 | 60.0° | 180.0° |
| C13 | C11 | C12 | H13 | 60.0° | 60.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.1° |
| C11 | C13 | H15 | H16 | 120.0° | 120.1° |
| C13 | C11 | C14 | H17 | 61.9° | 60.0° |
| C13 | C11 | C14 | H18 | 178.1° | 180.0° |
| C13 | C11 | C14 | H19 | 58.2° | 60.0° |
| C14 | C11 | O10 | C09 | 61.1° | 60.0° |
| C14 | C11 | C12 | H11 | 62.4° | 179.9° |
| C14 | C11 | C12 | H12 | 177.7° | 60.0° |
| C14 | C11 | C12 | H13 | 57.6° | 60.0° |
| C14 | C11 | C13 | H14 | 60.6° | 60.0° |
| C14 | C11 | C13 | H15 | 59.4° | 180.0° |
| C14 | C11 | C13 | H16 | 179.3° | 60.0° |
| C11 | C14 | H17 | H18 | 120.0° | 120.0° |
| C11 | C14 | H17 | H19 | 120.0° | 120.1° |
| C11 | C14 | H18 | H19 | 120.0° | 120.0° |
| C11 | O10 | C09 | N08 | 179.6° | 180.0° |
| O10 | C11 | C12 | H11 | 60.8° | 60.1° |
| O10 | C11 | C12 | H12 | 59.2° | 60.1° |
| O10 | C11 | C12 | H13 | 179.2° | 179.9° |
| O10 | C11 | C13 | H14 | 59.0° | 60.0° |
| O10 | C11 | C13 | H15 | 179.0° | 60.0° |
| O10 | C11 | C13 | H16 | 61.0° | 180.0° |
| O10 | C11 | C14 | H17 | 56.4° | 180.0° |
| O10 | C11 | C14 | H18 | 63.5° | 60.0° |
| O10 | C11 | C14 | H19 | 176.5° | 59.9° |
| O10 | C09 | N08 | C07 | 179.8° | 180.0° |
| O10 | C09 | N08 | H22 | 0.2° | 0.0° |
| C09 | N08 | C07 | H22 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 70.9° | 180.0° |
| C09 | N08 | C07 | H9 | 169.3° | 60.0° |
| C09 | N08 | C07 | H10 | 48.9° | 60.0° |
| N08 | C07 | C06 | H9 | 119.8° | 120.1° |
| N08 | C07 | C06 | H10 | 119.8° | 120.0° |
| N08 | C07 | C06 | C05 | 178.7° | 180.0° |
| N08 | C07 | C06 | H7 | 61.2° | 59.9° |
| N08 | C07 | C06 | H8 | 58.5° | 60.0° |
| N08 | C07 | H9 | H10 | 120.6° | 120.0° |
| C07 | C06 | C05 | H7 | 120.2° | 120.0° |
| C07 | C06 | C05 | H8 | 120.2° | 120.0° |
| C07 | C06 | C05 | C04 | 179.2° | 180.0° |
| C07 | C06 | C05 | H5 | 58.4° | 60.0° |
| C07 | C06 | C05 | H6 | 60.1° | 60.0° |
| C07 | C06 | H7 | H8 | 119.6° | 119.9° |
| C06 | C07 | H9 | H10 | 120.6° | 119.9° |
| C06 | C07 | N08 | H22 | 109.1° | 0.0° |
| O17 | C16 | C03 | H20 | 120.1° | 120.0° |
| O17 | C16 | C03 | H21 | 120.1° | 120.0° |
| O17 | C16 | C03 | C04 | 179.9° | 175.0° |
| O17 | C16 | C03 | C02 | 64.5° | 65.0° |
| O17 | C16 | C03 | H2 | 54.5° | 55.0° |
| O17 | C16 | H20 | H21 | 119.7° | 119.9° |
| C06 | C05 | C04 | H5 | 120.7° | 120.0° |
| C06 | C05 | C04 | H6 | 120.8° | 119.9° |
| C06 | C05 | C04 | C03 | 65.1° | 180.0° |
| C06 | C05 | C04 | H3 | 56.6° | 60.0° |
| C06 | C05 | C04 | H4 | 173.1° | 60.1° |
| C06 | C05 | H5 | H6 | 117.7° | 119.9° |
| C05 | C06 | H7 | H8 | 119.5° | 120.0° |
| C05 | C06 | C07 | H9 | 58.9° | 59.9° |
| C05 | C06 | C07 | H10 | 61.5° | 60.0° |
| C05 | C04 | C03 | C16 | 59.6° | 65.0° |
| C05 | C04 | C03 | H3 | 121.7° | 120.0° |
| C05 | C04 | C03 | H4 | 121.7° | 120.0° |
| C05 | C04 | C03 | C02 | 177.4° | 175.0° |
| C05 | C04 | C03 | H2 | 66.1° | 55.0° |
| C05 | C04 | H3 | H4 | 114.4° | 120.1° |
| C04 | C05 | H5 | H6 | 117.7° | 120.0° |
| C04 | C05 | C06 | H7 | 60.6° | 59.9° |
| C04 | C05 | C06 | H8 | 59.0° | 60.0° |
| C16 | C03 | C04 | C02 | 117.8° | 120.0° |
| C16 | C03 | C04 | H2 | 125.7° | 120.0° |
| C16 | C03 | C02 | H2 | 118.9° | 120.0° |
| C16 | C03 | C02 | O01 | 142.8° | 120.3° |
| C16 | C03 | C04 | H3 | 62.1° | 175.0° |
| C16 | C03 | C04 | H4 | 178.6° | 55.0° |
| C03 | C16 | H20 | H21 | 119.7° | 120.1° |
| C03 | C16 | O17 | H23 | 180.0° | 180.0° |
| C16 | C03 | C02 | OXT | 38.7° | 60.0° |
| C04 | C03 | C02 | H2 | 116.3° | 120.0° |
| C04 | C03 | C02 | O01 | 92.4° | 0.3° |
| C03 | C04 | H3 | H4 | 114.5° | 120.0° |
| C03 | C04 | C05 | H5 | 174.1° | 60.0° |
| C03 | C04 | C05 | H6 | 55.6° | 60.0° |
| C04 | C03 | C16 | H20 | 59.8° | 55.0° |
| C04 | C03 | C16 | H21 | 60.0° | 65.0° |
| C04 | C03 | C02 | OXT | 86.0° | 180.0° |
| C03 | C02 | O01 | OXT | 178.5° | 179.7° |
| C02 | C03 | C04 | H3 | 55.7° | 55.0° |
| C02 | C03 | C04 | H4 | 60.9° | 65.0° |
| C02 | C03 | C16 | H20 | 55.6° | 175.0° |
| C02 | C03 | C16 | H21 | 175.4° | 55.0° |
| C03 | C02 | OXT | H1 | 178.4° | 180.0° |
| O01 | C02 | C03 | H2 | 23.9° | 119.7° |
| O01 | C02 | OXT | H1 | 0.0° | 0.3° |
| H2 | C03 | C04 | H3 | 172.2° | 65.0° |
| H2 | C03 | C04 | H4 | 55.6° | 175.0° |
| H2 | C03 | C16 | H20 | 174.6° | 65.0° |
| H2 | C03 | C16 | H21 | 65.6° | 175.0° |
| H2 | C03 | C02 | OXT | 157.7° | 60.0° |
| H3 | C04 | C05 | H5 | 64.1° | NaN° |
| H3 | C04 | C05 | H6 | 177.4° | 60.0° |
| H4 | C04 | C05 | H5 | 52.4° | 60.0° |
| H4 | C04 | C05 | H6 | 66.1° | 180.0° |
| H5 | C05 | C06 | H7 | 178.6° | 180.0° |
| H5 | C05 | C06 | H8 | 61.8° | 60.0° |
| H6 | C05 | C06 | H7 | 60.1° | 60.0° |
| H6 | C05 | C06 | H8 | 179.8° | 180.0° |
| H7 | C06 | C07 | H9 | 179.0° | 180.0° |
| H7 | C06 | C07 | H10 | 58.6° | 60.1° |
| H8 | C06 | C07 | H9 | 61.3° | 60.1° |
| H8 | C06 | C07 | H10 | 178.3° | 180.0° |
| H9 | C07 | N08 | H22 | 10.7° | 120.0° |
| H10 | C07 | N08 | H22 | 131.1° | 120.0° |
| H11 | C12 | H12 | H13 | 120.0° | 119.9° |
| H14 | C13 | H15 | H16 | 120.0° | 119.9° |
| H17 | C14 | H18 | H19 | 120.0° | 119.9° |
| H20 | C16 | O17 | H23 | 59.9° | 60.0° |
| H21 | C16 | O17 | H23 | 59.9° | 60.0° |
