Z3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| O23 | C22 | sing | 1.43Å | 1.41Å | |
| C19 | C16 | sing | 1.53Å | 1.54Å | |
| C22 | C02 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C17 | O18 | sing | 1.43Å | 1.39Å | |
| C03 | O04 | sing | 1.43Å | 1.42Å | |
| O04 | C05 | sing | 1.43Å | 1.41Å | |
| O07 | C06 | sing | 1.43Å | 1.44Å | |
| C05 | O15 | sing | 1.43Å | 1.45Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| O15 | C12 | sing | 1.43Å | 1.48Å | |
| C06 | C08 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C08 | C10 | sing | 1.53Å | 1.48Å | |
| C08 | O09 | sing | 1.43Å | 1.47Å | |
| C13 | O14 | sing | 1.43Å | 1.41Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| N21 | H17 | sing | 1.01Å | 1.00Å | |
| N21 | H18 | sing | 1.01Å | 1.00Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å | |
| O07 | H21 | sing | 0.97Å | 0.95Å | |
| O09 | H22 | sing | 0.97Å | 0.95Å | |
| O11 | H23 | sing | 0.97Å | 0.95Å | |
| O14 | H24 | sing | 0.97Å | 0.95Å | |
| O18 | H25 | sing | 0.97Å | 0.95Å | |
| O23 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C20 | C19 | 109.9° | 109.5° |
| N21 | C20 | C22 | 110.0° | 109.5° |
| N21 | C20 | H15 | 109.6° | 109.5° |
| C20 | N21 | H17 | 109.5° | 111.0° |
| C20 | N21 | H18 | 109.5° | 111.0° |
| C19 | C20 | C22 | 110.0° | 109.4° |
| C20 | C19 | C16 | 112.0° | 109.5° |
| C20 | C19 | H13 | 108.8° | 109.4° |
| C20 | C19 | H14 | 108.8° | 109.4° |
| C19 | C20 | H15 | 108.6° | 109.5° |
| C20 | C22 | O23 | 109.4° | 109.4° |
| C20 | C22 | C02 | 111.2° | 109.4° |
| C22 | C20 | H15 | 108.6° | 109.5° |
| C20 | C22 | H16 | 108.2° | 109.5° |
| O23 | C22 | C02 | 109.5° | 109.5° |
| O23 | C22 | H16 | 110.1° | 109.5° |
| C22 | O23 | H26 | 109.5° | 114.0° |
| C19 | C16 | C17 | 108.7° | 109.5° |
| C19 | C16 | C03 | 110.9° | 109.5° |
| C19 | C16 | H10 | 109.0° | 109.5° |
| C16 | C19 | H13 | 108.8° | 109.5° |
| C16 | C19 | H14 | 108.8° | 109.5° |
| C22 | C02 | C03 | 110.5° | 109.5° |
| C22 | C02 | O01 | 110.7° | 109.4° |
| C22 | C02 | H1 | 108.1° | 109.5° |
| C02 | C22 | H16 | 108.4° | 109.5° |
| C17 | C16 | C03 | 110.3° | 109.4° |
| C16 | C17 | O18 | 108.5° | 109.4° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C16 | C17 | H11 | 109.7° | 109.5° |
| C16 | C17 | H12 | 109.7° | 109.5° |
| C16 | C03 | C02 | 108.0° | 109.5° |
| C16 | C03 | O04 | 108.8° | 109.5° |
| C16 | C03 | H2 | 109.2° | 109.4° |
| C03 | C16 | H10 | 109.0° | 109.4° |
| C03 | C02 | O01 | 109.9° | 109.5° |
| C02 | C03 | O04 | 110.6° | 109.5° |
| C03 | C02 | H1 | 108.0° | 109.5° |
| C02 | C03 | H2 | 109.1° | 109.5° |
| O01 | C02 | H1 | 109.6° | 109.5° |
| C02 | O01 | H20 | 109.5° | 114.0° |
| O18 | C17 | H11 | 109.7° | 109.5° |
| O18 | C17 | H12 | 109.7° | 109.4° |
| C17 | O18 | H25 | 109.5° | 114.0° |
| C03 | O04 | C05 | 113.2° | 114.0° |
| O04 | C03 | H2 | 110.9° | 109.5° |
| O04 | C05 | O15 | 110.3° | 109.5° |
| O04 | C05 | C06 | 110.1° | 109.5° |
| O04 | C05 | H3 | 109.2° | 109.5° |
| O07 | C06 | C05 | 108.1° | 109.5° |
| O07 | C06 | C08 | 110.4° | 109.5° |
| O07 | C06 | H4 | 109.8° | 109.6° |
| C06 | O07 | H21 | 109.5° | 114.0° |
| O15 | C05 | C06 | 110.9° | 109.4° |
| C05 | O15 | C12 | 112.7° | 114.0° |
| O15 | C05 | H3 | 108.7° | 109.4° |
| C05 | C06 | C08 | 110.8° | 109.2° |
| C06 | C05 | H3 | 107.6° | 109.5° |
| C05 | C06 | H4 | 108.7° | 109.5° |
| O15 | C12 | C13 | 106.9° | 109.5° |
| O15 | C12 | C10 | 110.5° | 109.4° |
| O15 | C12 | H7 | 108.4° | 109.5° |
| C06 | C08 | C10 | 112.5° | 109.0° |
| C06 | C08 | O09 | 109.9° | 109.6° |
| C08 | C06 | H4 | 109.0° | 109.5° |
| C06 | C08 | H5 | 108.0° | 109.5° |
| C13 | C12 | C10 | 114.8° | 109.5° |
| C12 | C13 | O14 | 112.6° | 109.5° |
| C13 | C12 | H7 | 108.1° | 109.5° |
| C12 | C13 | H8 | 108.7° | 109.5° |
| C12 | C13 | H9 | 108.7° | 109.5° |
| C12 | C10 | C08 | 108.6° | 109.2° |
| C12 | C10 | O11 | 111.9° | 109.5° |
| C12 | C10 | H6 | 108.0° | 109.5° |
| C10 | C12 | H7 | 107.9° | 109.5° |
| C10 | C08 | O09 | 109.6° | 109.5° |
| C08 | C10 | O11 | 110.2° | 109.5° |
| C10 | C08 | H5 | 108.3° | 109.5° |
| C08 | C10 | H6 | 108.5° | 109.6° |
| O09 | C08 | H5 | 108.4° | 109.7° |
| C08 | O09 | H22 | 109.5° | 114.0° |
| O14 | C13 | H8 | 108.7° | 109.5° |
| O14 | C13 | H9 | 108.7° | 109.5° |
| C13 | O14 | H24 | 109.5° | 114.0° |
| O11 | C10 | H6 | 109.4° | 109.5° |
| C10 | O11 | H23 | 109.5° | 114.0° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H17 | N21 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C20 | C19 | C22 | 121.3° | 120.0° |
| N21 | C20 | C19 | H15 | 120.0° | 120.0° |
| N21 | C20 | C22 | H15 | 120.0° | 120.0° |
| N21 | C20 | C22 | O23 | 54.2° | 60.0° |
| N21 | C20 | C19 | C16 | 67.9° | 60.0° |
| N21 | C20 | C22 | C02 | 66.9° | 60.0° |
| N21 | C20 | C19 | H13 | 171.7° | 60.0° |
| N21 | C20 | C19 | H14 | 52.5° | 180.0° |
| N21 | C20 | C22 | H16 | 174.2° | 180.0° |
| C20 | N21 | H17 | H18 | 120.0° | 123.9° |
| C19 | C20 | C22 | H15 | 118.8° | 120.0° |
| C19 | C20 | C22 | O23 | 175.5° | 180.0° |
| C20 | C19 | C16 | H13 | 120.4° | 120.0° |
| C20 | C19 | C16 | H14 | 120.4° | 120.0° |
| C19 | C20 | C22 | C02 | 54.4° | 60.0° |
| C20 | C19 | C16 | C17 | 178.7° | 180.0° |
| C20 | C19 | C16 | C03 | 57.2° | 60.0° |
| C20 | C19 | C16 | H10 | 62.7° | 60.0° |
| C20 | C19 | H13 | H14 | 118.8° | 119.9° |
| C19 | C20 | C22 | H16 | 64.5° | 60.0° |
| C19 | C20 | N21 | H17 | 180.0° | 180.0° |
| C19 | C20 | N21 | H18 | 60.0° | 56.1° |
| C20 | C22 | O23 | C02 | 122.1° | 119.9° |
| C20 | C22 | O23 | H16 | 118.8° | 120.1° |
| C22 | C20 | C19 | C16 | 53.4° | 60.0° |
| C20 | C22 | C02 | H16 | 118.9° | 120.0° |
| C20 | C22 | C02 | C03 | 59.3° | 60.1° |
| C20 | C22 | C02 | O01 | 178.7° | 179.9° |
| C20 | C22 | C02 | H1 | 58.7° | 60.0° |
| C22 | C20 | C19 | H13 | 67.0° | 180.0° |
| C22 | C20 | C19 | H14 | 173.8° | 60.0° |
| C22 | C20 | N21 | H17 | 58.7° | 60.0° |
| C22 | C20 | N21 | H18 | 61.3° | 63.9° |
| C20 | C22 | O23 | H26 | 180.0° | 180.0° |
| O23 | C22 | C02 | H16 | 120.1° | 120.0° |
| O23 | C22 | C02 | C03 | 179.7° | 180.0° |
| O23 | C22 | C02 | O01 | 57.7° | 60.0° |
| O23 | C22 | C02 | H1 | 62.3° | 60.0° |
| O23 | C22 | C20 | H15 | 65.8° | 60.1° |
| C19 | C16 | C17 | C03 | 121.8° | 120.0° |
| C19 | C16 | C17 | H10 | 118.6° | 120.1° |
| C19 | C16 | C03 | H10 | 119.9° | 120.0° |
| C19 | C16 | C03 | C02 | 59.5° | 60.0° |
| C19 | C16 | C17 | O18 | 70.5° | 62.9° |
| C19 | C16 | C03 | O04 | 179.7° | 180.0° |
| C19 | C16 | C03 | H2 | 59.1° | 60.0° |
| C19 | C16 | C17 | H11 | 49.3° | 177.1° |
| C19 | C16 | C17 | H12 | 169.7° | 57.0° |
| C16 | C19 | H13 | H14 | 118.8° | 120.1° |
| C16 | C19 | C20 | H15 | 172.1° | 180.0° |
| C22 | C02 | C03 | C16 | 60.7° | 60.0° |
| C22 | C02 | C03 | O01 | 122.5° | 120.0° |
| C22 | C02 | C03 | H1 | 118.0° | 120.0° |
| C22 | C02 | O01 | H1 | 119.1° | 120.0° |
| C22 | C02 | C03 | O04 | 179.8° | 179.9° |
| C22 | C02 | C03 | H2 | 57.9° | 59.9° |
| C02 | C22 | C20 | H15 | 173.2° | 180.0° |
| C22 | C02 | O01 | H20 | 180.0° | 60.0° |
| C02 | C22 | O23 | H26 | 57.9° | 60.0° |
| C17 | C16 | C03 | H10 | 119.5° | 120.0° |
| C17 | C16 | C03 | C02 | 180.0° | 180.0° |
| C16 | C17 | O18 | H11 | 119.9° | 120.0° |
| C16 | C17 | O18 | H12 | 119.9° | 120.0° |
| C17 | C16 | C03 | O04 | 59.8° | 60.0° |
| C17 | C16 | C03 | H2 | 61.5° | 60.1° |
| C16 | C17 | H11 | H12 | 120.5° | 120.0° |
| C17 | C16 | C19 | H13 | 58.3° | 60.0° |
| C17 | C16 | C19 | H14 | 60.9° | 60.0° |
| C16 | C17 | O18 | H25 | 180.0° | 179.9° |
| C16 | C03 | C02 | O04 | 119.0° | 120.0° |
| C16 | C03 | C02 | H2 | 118.6° | 119.9° |
| C16 | C03 | C02 | O01 | 176.8° | 180.0° |
| C03 | C16 | C17 | O18 | 51.3° | 177.1° |
| C16 | C03 | O04 | H2 | 120.2° | 120.0° |
| C16 | C03 | O04 | C05 | 148.8° | 153.9° |
| C16 | C03 | C02 | H1 | 57.3° | 60.0° |
| C03 | C16 | C17 | H11 | 171.2° | 57.0° |
| C03 | C16 | C17 | H12 | 68.5° | 63.0° |
| C03 | C16 | C19 | H13 | 63.2° | 180.0° |
| C03 | C16 | C19 | H14 | 177.6° | 60.0° |
| C03 | C02 | O01 | H1 | 118.5° | 120.0° |
| C02 | C03 | O04 | H2 | 121.3° | 120.0° |
| C02 | C03 | O04 | C05 | 92.7° | 86.0° |
| C02 | C03 | C16 | H10 | 60.4° | 60.0° |
| C03 | C02 | C22 | H16 | 59.6° | 60.0° |
| C03 | C02 | O01 | H20 | 57.7° | 180.0° |
| O01 | C02 | C03 | O04 | 57.8° | 60.0° |
| O01 | C02 | C03 | H2 | 64.6° | 60.0° |
| O01 | C02 | C22 | H16 | 62.4° | 60.0° |
| O18 | C17 | C16 | H10 | 170.9° | 57.2° |
| O18 | C17 | H11 | H12 | 120.4° | 120.0° |
| C03 | O04 | C05 | O15 | 77.7° | 72.5° |
| C03 | O04 | C05 | C06 | 159.6° | 167.6° |
| O04 | C03 | C02 | H1 | 61.7° | 60.1° |
| C03 | O04 | C05 | H3 | 41.6° | 47.5° |
| O04 | C03 | C16 | H10 | 59.7° | 60.0° |
| O04 | C05 | C06 | O07 | 51.4° | 57.5° |
| O04 | C05 | O15 | C06 | 122.2° | 120.0° |
| O04 | C05 | O15 | H3 | 119.7° | 120.0° |
| O04 | C05 | C06 | H3 | 118.9° | 120.1° |
| O04 | C05 | O15 | C12 | 66.5° | 58.9° |
| O04 | C05 | C06 | C08 | 69.7° | 62.4° |
| C05 | O04 | C03 | H2 | 28.6° | 34.0° |
| O04 | C05 | C06 | H4 | 170.5° | 177.7° |
| O07 | C06 | C05 | O15 | 173.8° | 177.5° |
| O07 | C06 | C05 | C08 | 121.1° | 119.9° |
| O07 | C06 | C05 | H4 | 119.2° | 120.2° |
| O07 | C06 | C08 | H4 | 120.7° | 120.1° |
| O07 | C06 | C08 | C10 | 174.4° | 176.9° |
| O07 | C06 | C08 | O09 | 63.1° | 63.2° |
| O07 | C06 | C05 | H3 | 67.5° | 62.5° |
| O07 | C06 | C08 | H5 | 55.0° | 57.1° |
| O15 | C05 | C06 | H3 | 118.7° | 119.9° |
| O15 | C05 | C06 | C08 | 52.6° | 57.6° |
| C05 | O15 | C12 | C13 | 175.6° | 178.9° |
| C05 | O15 | C12 | C10 | 58.8° | 61.1° |
| O15 | C05 | C06 | H4 | 67.1° | 62.3° |
| C05 | O15 | C12 | H7 | 59.2° | 58.9° |
| C06 | C05 | O15 | C12 | 55.7° | 61.1° |
| C05 | C06 | C08 | H4 | 119.5° | 119.9° |
| C05 | C06 | C08 | C10 | 54.7° | 57.0° |
| C05 | C06 | C08 | O09 | 177.1° | 176.8° |
| C05 | C06 | C08 | H5 | 64.8° | 62.8° |
| C05 | C06 | O07 | H21 | 180.0° | 60.0° |
| O15 | C12 | C13 | C10 | 122.9° | 120.0° |
| O15 | C12 | C13 | H7 | 116.6° | 120.0° |
| O15 | C12 | C10 | H7 | 118.4° | 120.0° |
| O15 | C12 | C10 | C08 | 57.6° | 57.6° |
| O15 | C12 | C13 | O14 | 61.5° | 65.0° |
| O15 | C12 | C10 | O11 | 179.5° | 177.5° |
| C12 | O15 | C05 | H3 | 173.8° | 178.9° |
| O15 | C12 | C10 | H6 | 60.0° | 62.4° |
| O15 | C12 | C13 | H8 | 59.0° | 175.0° |
| O15 | C12 | C13 | H9 | 178.1° | 55.0° |
| C06 | C08 | C10 | C12 | 56.8° | 56.9° |
| C06 | C08 | C10 | O09 | 122.6° | 119.9° |
| C06 | C08 | C10 | H5 | 119.3° | 119.8° |
| C06 | C08 | O09 | H5 | 117.8° | 120.3° |
| C06 | C08 | C10 | O11 | 179.7° | 176.8° |
| C08 | C06 | C05 | H3 | 171.3° | 177.6° |
| C06 | C08 | C10 | H6 | 60.4° | 63.0° |
| C08 | C06 | O07 | H21 | 58.6° | 179.7° |
| C06 | C08 | O09 | H22 | 180.0° | 60.0° |
| C13 | C12 | C10 | H7 | 120.6° | 120.0° |
| C13 | C12 | C10 | C08 | 178.6° | 177.6° |
| C12 | C13 | O14 | H8 | 120.5° | 120.0° |
| C12 | C13 | O14 | H9 | 120.5° | 120.0° |
| C13 | C12 | C10 | O11 | 59.5° | 62.5° |
| C13 | C12 | C10 | H6 | 61.0° | 57.6° |
| C12 | C13 | H8 | H9 | 118.6° | 120.0° |
| C12 | C13 | O14 | H24 | 180.0° | 180.0° |
| C12 | C10 | C08 | O11 | 122.9° | 119.9° |
| C12 | C10 | C08 | H6 | 117.2° | 120.0° |
| C12 | C10 | C08 | O09 | 179.4° | 176.8° |
| C10 | C12 | C13 | O14 | 61.5° | 175.0° |
| C12 | C10 | O11 | H6 | 119.7° | 120.1° |
| C12 | C10 | C08 | H5 | 62.5° | 62.9° |
| C10 | C12 | C13 | H8 | 178.1° | 55.0° |
| C10 | C12 | C13 | H9 | 59.0° | 65.0° |
| C12 | C10 | O11 | H23 | 180.0° | 179.7° |
| C10 | C08 | O09 | H5 | 118.0° | 120.2° |
| C08 | C10 | O11 | H6 | 119.3° | 120.2° |
| C10 | C08 | C06 | H4 | 64.9° | 63.0° |
| C08 | C10 | C12 | H7 | 60.8° | 62.4° |
| C10 | C08 | O09 | H22 | 55.8° | 179.6° |
| C08 | C10 | O11 | H23 | 59.0° | 60.0° |
| O09 | C08 | C10 | O11 | 57.7° | 63.3° |
| O09 | C08 | C06 | H4 | 57.6° | 56.9° |
| O09 | C08 | C10 | H6 | 62.1° | 56.9° |
| O14 | C13 | C12 | H7 | 178.0° | 55.0° |
| O14 | C13 | H8 | H9 | 118.5° | 120.0° |
| O11 | C10 | C08 | H5 | 60.4° | 57.0° |
| O11 | C10 | C12 | H7 | 61.2° | 57.5° |
| H1 | C02 | C03 | H2 | 175.9° | 179.9° |
| H1 | C02 | C22 | H16 | 177.6° | 180.0° |
| H1 | C02 | O01 | H20 | 60.9° | 60.0° |
| H2 | C03 | C16 | H10 | 179.0° | 180.0° |
| H3 | C05 | C06 | H4 | 51.6° | 57.7° |
| H4 | C06 | C08 | H5 | 175.7° | 177.2° |
| H4 | C06 | O07 | H21 | 61.6° | 60.2° |
| H5 | C08 | C10 | H6 | 179.7° | 177.2° |
| H5 | C08 | O09 | H22 | 62.2° | 60.2° |
| H6 | C10 | C12 | H7 | 178.3° | 177.6° |
| H6 | C10 | O11 | H23 | 60.4° | 60.2° |
| H7 | C12 | C13 | H8 | 57.5° | 65.0° |
| H7 | C12 | C13 | H9 | 61.5° | 175.0° |
| H8 | C13 | O14 | H24 | 59.5° | 60.0° |
| H9 | C13 | O14 | H24 | 59.5° | 60.0° |
| H10 | C16 | C17 | H11 | 69.3° | 62.9° |
| H10 | C16 | C17 | H12 | 51.0° | 177.1° |
| H10 | C16 | C19 | H13 | 176.9° | 60.0° |
| H10 | C16 | C19 | H14 | 57.7° | 179.9° |
| H11 | C17 | O18 | H25 | 60.1° | 60.0° |
| H12 | C17 | O18 | H25 | 60.1° | 60.0° |
| H13 | C19 | C20 | H15 | 51.8° | 60.0° |
| H14 | C19 | C20 | H15 | 67.5° | 60.0° |
| H15 | C20 | C22 | H16 | 54.2° | 60.0° |
| H15 | C20 | N21 | H17 | 60.6° | 60.0° |
| H15 | C20 | N21 | H18 | 179.3° | 176.1° |
| H16 | C22 | O23 | H26 | 61.2° | 60.0° |
