A1LVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.21Å | 1.19Å | |
| C28 | C27 | doub | 1.31Å | 1.32Å | |
| O15 | C13 | doub | 1.22Å | 1.20Å | |
| C12 | C06 | sing | 1.51Å | 1.54Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | C14 | sing | 1.46Å | 1.51Å | |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C13 | C01 | sing | 1.48Å | 1.51Å | |
| C27 | C24 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | doub | 1.37Å | 1.51Å | |
| O23 | C11 | doub | 1.22Å | 1.17Å | |
| C06 | C01 | doub | 1.39Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.58Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.52Å | Aromatic |
| C24 | N10 | sing | 1.46Å | 1.45Å | |
| C11 | C05 | sing | 1.47Å | 1.32Å | |
| C11 | N10 | sing | 1.33Å | 1.36Å | |
| C16 | O21 | sing | 1.34Å | 1.39Å | |
| C16 | C17 | sing | 1.50Å | 1.52Å | |
| C05 | C04 | doub | 1.40Å | 1.50Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.46Å | 1.17Å | |
| C02 | C03 | doub | 1.37Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.54Å | Aromatic |
| C04 | N07 | sing | 1.38Å | 1.69Å | |
| C09 | C08 | sing | 1.50Å | 1.50Å | |
| N07 | C08 | sing | 1.33Å | 1.69Å | |
| N07 | C26 | sing | 1.46Å | 1.45Å | |
| C08 | O25 | doub | 1.21Å | 1.19Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| O21 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | C19 | 120.0° | 121.2° |
| O22 | C20 | C14 | 122.1° | 121.1° |
| C28 | C27 | C24 | 122.3° | 120.0° |
| C27 | C28 | H8 | 120.0° | 120.0° |
| C27 | C28 | H9 | 120.0° | 120.0° |
| C28 | C27 | H23 | 118.9° | 120.0° |
| O15 | C13 | C14 | 121.3° | 120.0° |
| O15 | C13 | C01 | 116.0° | 120.0° |
| C12 | C06 | C01 | 112.1° | 119.8° |
| C12 | C06 | C05 | 126.6° | 119.8° |
| C06 | C12 | H14 | 109.5° | 109.5° |
| C06 | C12 | H15 | 109.5° | 109.5° |
| C06 | C12 | H16 | 109.5° | 109.5° |
| C19 | C20 | C14 | 117.8° | 117.7° |
| C20 | C19 | C18 | 113.2° | 107.5° |
| C20 | C19 | H21 | 108.5° | 109.8° |
| C20 | C19 | H22 | 108.5° | 109.8° |
| C20 | C14 | C13 | 119.5° | 120.0° |
| C20 | C14 | C16 | 119.8° | 120.1° |
| C14 | C13 | C01 | 122.7° | 120.0° |
| C13 | C14 | C16 | 120.7° | 119.9° |
| C13 | C01 | C06 | 119.7° | 120.2° |
| C13 | C01 | C02 | 116.9° | 120.2° |
| C27 | C24 | N10 | 114.3° | 109.5° |
| C27 | C24 | H3 | 108.2° | 109.5° |
| C27 | C24 | H4 | 108.2° | 109.5° |
| C24 | C27 | H23 | 118.9° | 120.0° |
| C19 | C18 | C17 | 114.6° | 109.2° |
| C19 | C18 | H19 | 108.2° | 109.5° |
| C19 | C18 | H20 | 108.1° | 109.5° |
| C18 | C19 | H21 | 108.5° | 109.9° |
| C18 | C19 | H22 | 108.5° | 109.8° |
| C14 | C16 | O21 | 121.1° | 118.8° |
| C14 | C16 | C17 | 118.6° | 122.5° |
| O23 | C11 | C05 | 114.6° | 117.7° |
| O23 | C11 | N10 | 109.6° | 117.7° |
| C01 | C06 | C05 | 121.4° | 120.4° |
| C06 | C01 | C02 | 123.3° | 119.7° |
| C06 | C05 | C11 | 122.5° | 117.4° |
| C06 | C05 | C04 | 113.6° | 119.5° |
| C01 | C02 | C03 | 115.9° | 120.0° |
| C01 | C02 | H10 | 122.1° | 120.0° |
| C24 | N10 | C11 | 111.6° | 119.3° |
| C24 | N10 | C09 | 104.6° | 119.2° |
| N10 | C24 | H3 | 108.2° | 109.5° |
| N10 | C24 | H4 | 108.2° | 109.5° |
| C05 | C11 | N10 | 135.7° | 124.6° |
| C11 | C05 | C04 | 123.9° | 123.1° |
| C11 | N10 | C09 | 143.5° | 121.4° |
| O21 | C16 | C17 | 120.2° | 118.7° |
| C16 | O21 | H24 | 109.5° | 117.0° |
| C16 | C17 | C18 | 113.5° | 111.1° |
| C16 | C17 | H1 | 108.5° | 109.2° |
| C16 | C17 | H2 | 108.5° | 109.2° |
| C05 | C04 | C03 | 124.9° | 119.5° |
| C05 | C04 | N07 | 122.8° | 123.4° |
| C18 | C17 | H1 | 108.5° | 109.1° |
| C18 | C17 | H2 | 108.4° | 109.2° |
| C17 | C18 | H19 | 108.2° | 109.6° |
| C17 | C18 | H20 | 108.2° | 109.5° |
| N10 | C09 | C08 | 127.6° | 108.8° |
| N10 | C09 | H12 | 104.8° | 109.6° |
| N10 | C09 | H13 | 104.8° | 109.7° |
| C02 | C03 | C04 | 120.8° | 121.0° |
| C03 | C02 | H10 | 122.1° | 120.0° |
| C02 | C03 | H11 | 119.6° | 119.5° |
| C03 | C04 | N07 | 112.2° | 117.1° |
| C04 | C03 | H11 | 119.6° | 119.5° |
| C04 | N07 | C08 | 127.2° | 125.7° |
| C04 | N07 | C26 | 115.8° | 117.2° |
| C09 | C08 | N07 | 118.9° | 122.0° |
| C09 | C08 | O25 | 121.0° | 119.0° |
| C08 | C09 | H12 | 104.8° | 109.6° |
| C08 | C09 | H13 | 104.8° | 109.6° |
| C08 | N07 | C26 | 116.9° | 117.2° |
| N07 | C08 | O25 | 120.0° | 119.0° |
| N07 | C26 | H5 | 109.5° | 109.5° |
| N07 | C26 | H6 | 109.4° | 109.5° |
| N07 | C26 | H7 | 109.5° | 109.4° |
| H1 | C17 | H2 | 109.5° | 109.1° |
| H3 | C24 | H4 | 109.5° | 109.4° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H7 | 109.4° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 120.0° | 120.0° |
| H12 | C09 | H13 | 109.4° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H16 | 109.4° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | C19 | C14 | 178.2° | 179.9° |
| O22 | C20 | C14 | C13 | 10.2° | 11.9° |
| O22 | C20 | C19 | C18 | 157.4° | 137.3° |
| O22 | C20 | C14 | C16 | 168.0° | 168.2° |
| O22 | C20 | C19 | H21 | 82.1° | 17.7° |
| O22 | C20 | C19 | H22 | 36.8° | 103.3° |
| C28 | C27 | C24 | H23 | 180.0° | 179.9° |
| C28 | C27 | C24 | N10 | 70.4° | 125.0° |
| C28 | C27 | C24 | H3 | 168.9° | 115.0° |
| C28 | C27 | C24 | H4 | 50.3° | 5.0° |
| C27 | C28 | H8 | H9 | 180.0° | 179.9° |
| O15 | C13 | C14 | C20 | 11.4° | 115.3° |
| O15 | C13 | C14 | C01 | 178.0° | 179.8° |
| O15 | C13 | C14 | C16 | 166.7° | 64.8° |
| O15 | C13 | C01 | C06 | 85.7° | 6.4° |
| O15 | C13 | C01 | C02 | 90.9° | 173.8° |
| C12 | C06 | C01 | C13 | 2.7° | 0.0° |
| C12 | C06 | C01 | C05 | 179.9° | 179.8° |
| C12 | C06 | C01 | C02 | 179.1° | 179.7° |
| C12 | C06 | C05 | C11 | 1.1° | 0.6° |
| C12 | C06 | C05 | C04 | 179.8° | 179.4° |
| C06 | C12 | H14 | H15 | 120.0° | 120.0° |
| C06 | C12 | H14 | H16 | 120.0° | 120.0° |
| C06 | C12 | H15 | H16 | 120.0° | 120.1° |
| C19 | C20 | C14 | C13 | 167.9° | 168.2° |
| C20 | C19 | C18 | H21 | 120.6° | 119.5° |
| C20 | C19 | C18 | H22 | 120.5° | 119.5° |
| C19 | C20 | C14 | C16 | 13.9° | 11.8° |
| C20 | C19 | C18 | C17 | 52.1° | 63.2° |
| C20 | C19 | C18 | H19 | 172.9° | 176.8° |
| C20 | C19 | C18 | H20 | 68.7° | 56.7° |
| C20 | C19 | H21 | H22 | 118.3° | 120.9° |
| C20 | C14 | C13 | C16 | 178.1° | 179.9° |
| C20 | C14 | C13 | C01 | 166.6° | 64.9° |
| C14 | C20 | C19 | C18 | 20.8° | 42.7° |
| C20 | C14 | C16 | O21 | 158.6° | 179.4° |
| C20 | C14 | C16 | C17 | 18.9° | 0.5° |
| C14 | C20 | C19 | H21 | 99.8° | 162.2° |
| C14 | C20 | C19 | H22 | 141.3° | 76.8° |
| C14 | C13 | C01 | C06 | 96.2° | 173.8° |
| C14 | C13 | C01 | C02 | 87.2° | 5.9° |
| C13 | C14 | C16 | O21 | 19.6° | 0.6° |
| C13 | C14 | C16 | C17 | 163.0° | 179.4° |
| C01 | C13 | C14 | C16 | 15.3° | 115.0° |
| C13 | C01 | C06 | C02 | 176.3° | 179.7° |
| C13 | C01 | C06 | C05 | 177.3° | 179.7° |
| C13 | C01 | C02 | C03 | 177.4° | 179.8° |
| C13 | C01 | C02 | H10 | 2.7° | 0.1° |
| C27 | C24 | N10 | H3 | 120.7° | 120.0° |
| C27 | C24 | N10 | H4 | 120.7° | 120.0° |
| C27 | C24 | N10 | C11 | 93.4° | 90.0° |
| C27 | C24 | N10 | C09 | 91.4° | 90.0° |
| C27 | C24 | H3 | H4 | 117.8° | 120.0° |
| C24 | C27 | C28 | H8 | 0.0° | 180.0° |
| C24 | C27 | C28 | H9 | 180.0° | 0.1° |
| C19 | C18 | C17 | C16 | 47.1° | 53.3° |
| C19 | C18 | C17 | H19 | 120.8° | 119.9° |
| C19 | C18 | C17 | H20 | 120.8° | 119.9° |
| C19 | C18 | C17 | H1 | 167.7° | 67.1° |
| C19 | C18 | C17 | H2 | 73.5° | 173.8° |
| C19 | C18 | H19 | H20 | 117.6° | 120.1° |
| C18 | C19 | H21 | H22 | 118.3° | 121.0° |
| C14 | C16 | O21 | C17 | 177.4° | 180.0° |
| C14 | C16 | C17 | C18 | 11.5° | 22.0° |
| C14 | C16 | C17 | H1 | 132.1° | 98.4° |
| C14 | C16 | C17 | H2 | 109.1° | 142.4° |
| C14 | C16 | O21 | H24 | 180.0° | 4.1° |
| O23 | C11 | C05 | C06 | 0.1° | 40.0° |
| O23 | C11 | N10 | C24 | 2.4° | 0.9° |
| O23 | C11 | C05 | N10 | 177.0° | 180.0° |
| O23 | C11 | C05 | C04 | 179.1° | 140.0° |
| O23 | C11 | N10 | C09 | 174.7° | 179.2° |
| C01 | C06 | C05 | C11 | 178.8° | 179.2° |
| C01 | C06 | C05 | C04 | 0.3° | 0.8° |
| C06 | C01 | C02 | C03 | 1.0° | 0.1° |
| C06 | C01 | C02 | H10 | 179.1° | 179.9° |
| C01 | C06 | C12 | H14 | 90.0° | 82.8° |
| C01 | C06 | C12 | H15 | 150.0° | 157.2° |
| C01 | C06 | C12 | H16 | 30.0° | 37.2° |
| C05 | C06 | C01 | C02 | 1.0° | 0.5° |
| C06 | C05 | C11 | C04 | 179.0° | 180.0° |
| C06 | C05 | C11 | N10 | 177.1° | 140.1° |
| C06 | C05 | C04 | C03 | 0.4° | 0.7° |
| C06 | C05 | C04 | N07 | 179.1° | 179.2° |
| C05 | C06 | C12 | H14 | 89.9° | 97.0° |
| C05 | C06 | C12 | H15 | 30.1° | 23.0° |
| C05 | C06 | C12 | H16 | 150.1° | 143.1° |
| C01 | C02 | C03 | H10 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C01 | C02 | C03 | H11 | 179.7° | 180.0° |
| C24 | N10 | C11 | C05 | 179.5° | 179.2° |
| C24 | N10 | C11 | C09 | 172.3° | 180.0° |
| C24 | N10 | C09 | C08 | 177.8° | 117.2° |
| N10 | C24 | H3 | H4 | 117.8° | 120.0° |
| C24 | N10 | C09 | H12 | 55.4° | 123.0° |
| C24 | N10 | C09 | H13 | 59.8° | 2.7° |
| N10 | C24 | C27 | H23 | 109.6° | 55.0° |
| C05 | C11 | N10 | C09 | 8.2° | 0.8° |
| C11 | C05 | C04 | C03 | 179.5° | 179.4° |
| C11 | C05 | C04 | N07 | 1.8° | 0.8° |
| N10 | C11 | C05 | C04 | 3.9° | 40.0° |
| C11 | N10 | C09 | C08 | 9.6° | 62.9° |
| C11 | N10 | C24 | H3 | 145.9° | 30.0° |
| C11 | N10 | C24 | H4 | 27.4° | 150.0° |
| C11 | N10 | C09 | H12 | 132.0° | 56.9° |
| C11 | N10 | C09 | H13 | 112.8° | 177.3° |
| O21 | C16 | C17 | C18 | 171.0° | 158.0° |
| O21 | C16 | C17 | H1 | 50.4° | 81.7° |
| O21 | C16 | C17 | H2 | 68.4° | 37.5° |
| C16 | C17 | C18 | H1 | 120.6° | 120.4° |
| C16 | C17 | C18 | H2 | 120.6° | 120.4° |
| C16 | C17 | H1 | H2 | 118.2° | 119.3° |
| C16 | C17 | C18 | H19 | 167.8° | 173.3° |
| C16 | C17 | C18 | H20 | 73.7° | 66.5° |
| C17 | C16 | O21 | H24 | 2.6° | 175.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.2° |
| C05 | C04 | C03 | N07 | 178.8° | 179.9° |
| C05 | C04 | N07 | C08 | 0.3° | 41.0° |
| C05 | C04 | N07 | C26 | 177.8° | 139.0° |
| C05 | C04 | C03 | H11 | 179.6° | 179.7° |
| C18 | C17 | H1 | H2 | 118.2° | 119.2° |
| C17 | C18 | H19 | H20 | 117.7° | 120.1° |
| C17 | C18 | C19 | H21 | 68.4° | 177.3° |
| C17 | C18 | C19 | H22 | 172.7° | 56.3° |
| N10 | C09 | C08 | H12 | 122.4° | 119.8° |
| N10 | C09 | C08 | H13 | 122.4° | 119.9° |
| N10 | C09 | C08 | N07 | 6.5° | 63.8° |
| N10 | C09 | C08 | O25 | 175.7° | 116.3° |
| C09 | N10 | C24 | H3 | 29.4° | 150.0° |
| C09 | N10 | C24 | H4 | 147.9° | 30.0° |
| N10 | C09 | H12 | H13 | 111.9° | 120.4° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C02 | C03 | C04 | N07 | 179.3° | 179.6° |
| C03 | C04 | N07 | C08 | 178.6° | 139.1° |
| C03 | C04 | N07 | C26 | 1.1° | 40.9° |
| C04 | C03 | C02 | H10 | 179.8° | 180.0° |
| C04 | N07 | C08 | C09 | 3.2° | 2.4° |
| C04 | N07 | C08 | C26 | 177.5° | 180.0° |
| C04 | N07 | C08 | O25 | 178.9° | 177.5° |
| C04 | N07 | C26 | H5 | 180.0° | 90.0° |
| C04 | N07 | C26 | H6 | 60.0° | 150.0° |
| C04 | N07 | C26 | H7 | 60.0° | 30.0° |
| N07 | C04 | C03 | H11 | 0.7° | 0.4° |
| C09 | C08 | N07 | O25 | 177.9° | 179.9° |
| C09 | C08 | N07 | C26 | 179.3° | 177.6° |
| C08 | C09 | H12 | H13 | 111.9° | 120.3° |
| C08 | N07 | C26 | H5 | 2.2° | 90.0° |
| C08 | N07 | C26 | H6 | 122.2° | 30.0° |
| C08 | N07 | C26 | H7 | 117.8° | 150.0° |
| N07 | C08 | C09 | H12 | 128.9° | 56.0° |
| N07 | C08 | C09 | H13 | 115.9° | 176.3° |
| C26 | N07 | C08 | O25 | 1.5° | 2.5° |
| N07 | C26 | H5 | H6 | 120.0° | 120.0° |
| N07 | C26 | H5 | H7 | 120.0° | 120.0° |
| N07 | C26 | H6 | H7 | 120.0° | 120.0° |
| O25 | C08 | C09 | H12 | 53.3° | 123.9° |
| O25 | C08 | C09 | H13 | 61.9° | 3.6° |
| H1 | C17 | C18 | H19 | 71.6° | 52.9° |
| H1 | C17 | C18 | H20 | 46.9° | 173.1° |
| H2 | C17 | C18 | H19 | 47.2° | 66.3° |
| H2 | C17 | C18 | H20 | 165.7° | 53.9° |
| H3 | C24 | C27 | H23 | 11.1° | 65.0° |
| H4 | C24 | C27 | H23 | 129.7° | 175.0° |
| H5 | C26 | H6 | H7 | 120.0° | 120.0° |
| H8 | C28 | C27 | H23 | 180.0° | 0.1° |
| H9 | C28 | C27 | H23 | 0.0° | 180.0° |
| H10 | C02 | C03 | H11 | 0.2° | 0.0° |
| H14 | C12 | H15 | H16 | 119.9° | 119.9° |
| H19 | C18 | C19 | H21 | 52.3° | 57.3° |
| H19 | C18 | C19 | H22 | 66.6° | 63.7° |
| H20 | C18 | C19 | H21 | 170.8° | 62.8° |
| H20 | C18 | C19 | H22 | 51.9° | 176.2° |
