S2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| O04 | C12 | doub | 1.21Å | 1.36Å | |
| C09 | C04 | sing | 1.53Å | 1.53Å | |
| N01 | C11 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | O05 | sing | 1.34Å | 1.28Å | |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C01 | O02 | doub | 1.21Å | 1.19Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C02 | N02 | sing | 1.47Å | 1.45Å | |
| N02 | C06 | sing | 1.35Å | 1.45Å | |
| O09 | C08 | doub | 1.21Å | 1.27Å | |
| C06 | O01 | doub | 1.21Å | 1.19Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C03 | sing | 1.53Å | 1.53Å | |
| C08 | O03 | sing | 1.34Å | 1.27Å | |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| C03 | C07 | sing | 1.53Å | 1.52Å | |
| C07 | N14 | sing | 1.47Å | 1.45Å | |
| C01 | O1 | sing | 1.34Å | 1.79Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| N01 | H4 | sing | 1.01Å | 1.00Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| N02 | H7 | sing | 0.97Å | 1.00Å | |
| N14 | H8 | sing | 1.01Å | 1.00Å | |
| N14 | H9 | sing | 1.01Å | 1.00Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| O05 | H17 | sing | 0.97Å | 0.95Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| O03 | H22 | sing | 0.97Å | 0.95Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 112.1° | 109.5° |
| C10 | C09 | C04 | 116.0° | 109.5° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.4° |
| C10 | C09 | H19 | 107.8° | 109.5° |
| C10 | C09 | H20 | 107.8° | 109.5° |
| C10 | C11 | N01 | 109.9° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H1 | 108.8° | 109.4° |
| C11 | C10 | H2 | 108.8° | 109.5° |
| C10 | C11 | H21 | 107.7° | 109.5° |
| O04 | C12 | C11 | 127.4° | 120.0° |
| O04 | C12 | O05 | 123.0° | 120.0° |
| C09 | C04 | C02 | 105.4° | 109.5° |
| C09 | C04 | H13 | 110.5° | 109.5° |
| C09 | C04 | H14 | 110.5° | 109.4° |
| C04 | C09 | H19 | 107.8° | 109.5° |
| C04 | C09 | H20 | 107.8° | 109.5° |
| N01 | C11 | C12 | 110.1° | 109.5° |
| C11 | N01 | H3 | 109.5° | 111.0° |
| C11 | N01 | H4 | 109.4° | 110.9° |
| N01 | C11 | H21 | 108.6° | 109.4° |
| C11 | C12 | O05 | 109.5° | 120.0° |
| C12 | C11 | H21 | 107.7° | 109.4° |
| C12 | O05 | H17 | 109.5° | 117.0° |
| C02 | C01 | O02 | 122.1° | 120.0° |
| C01 | C02 | C04 | 116.4° | 109.5° |
| C01 | C02 | N02 | 109.7° | 109.5° |
| C02 | C01 | O1 | 118.6° | 120.0° |
| C01 | C02 | H6 | 105.3° | 109.5° |
| O02 | C01 | O1 | 119.1° | 120.0° |
| C04 | C02 | N02 | 112.9° | 109.5° |
| C04 | C02 | H6 | 105.4° | 109.5° |
| C02 | C04 | H13 | 110.5° | 109.5° |
| C02 | C04 | H14 | 110.5° | 109.5° |
| C02 | N02 | C06 | 122.9° | 120.0° |
| N02 | C02 | H6 | 106.2° | 109.5° |
| C02 | N02 | H7 | 118.5° | 120.0° |
| N02 | C06 | O01 | 121.2° | 120.0° |
| N02 | C06 | C05 | 119.4° | 120.0° |
| C06 | N02 | H7 | 118.6° | 120.0° |
| O09 | C08 | O03 | 119.7° | 120.0° |
| O09 | C08 | C07 | 121.3° | 120.0° |
| O01 | C06 | C05 | 119.2° | 120.0° |
| C06 | C05 | C03 | 106.2° | 109.5° |
| C06 | C05 | H15 | 110.3° | 109.5° |
| C06 | C05 | H16 | 110.3° | 109.5° |
| C05 | C03 | C07 | 108.6° | 109.5° |
| C05 | C03 | H11 | 109.7° | 109.5° |
| C05 | C03 | H12 | 109.7° | 109.5° |
| C03 | C05 | H15 | 110.3° | 109.5° |
| C03 | C05 | H16 | 110.3° | 109.5° |
| O03 | C08 | C07 | 118.9° | 120.0° |
| C08 | O03 | H22 | 109.5° | 117.0° |
| C08 | C07 | C03 | 110.6° | 109.5° |
| C08 | C07 | N14 | 111.3° | 109.4° |
| C08 | C07 | H18 | 108.2° | 109.5° |
| C03 | C07 | N14 | 108.8° | 109.5° |
| C07 | C03 | H11 | 109.7° | 109.5° |
| C07 | C03 | H12 | 109.7° | 109.4° |
| C03 | C07 | H18 | 108.5° | 109.5° |
| C07 | N14 | H8 | 109.5° | 111.0° |
| C07 | N14 | H9 | 109.5° | 111.0° |
| N14 | C07 | H18 | 109.4° | 109.4° |
| C01 | O1 | H23 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | N01 | H4 | 109.4° | 111.0° |
| H8 | N14 | H9 | 109.4° | 111.1° |
| H11 | C03 | H12 | 109.4° | 109.5° |
| H13 | C04 | H14 | 109.5° | 109.5° |
| H15 | C05 | H16 | 109.5° | 109.5° |
| H19 | C09 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 120.4° | 120.0° |
| C09 | C10 | C11 | H2 | 120.4° | 120.0° |
| C10 | C09 | C04 | H19 | 121.0° | 120.0° |
| C10 | C09 | C04 | H20 | 121.0° | 120.0° |
| C09 | C10 | C11 | N01 | 77.2° | 64.9° |
| C09 | C10 | C11 | C12 | 159.6° | 175.0° |
| C10 | C09 | C04 | C02 | 77.1° | 180.0° |
| C09 | C10 | H1 | H2 | 118.8° | 119.9° |
| C10 | C09 | C04 | H13 | 42.2° | 60.0° |
| C10 | C09 | C04 | H14 | 163.6° | 60.0° |
| C10 | C09 | H19 | H20 | 117.0° | 120.0° |
| C09 | C10 | C11 | H21 | 41.0° | 55.0° |
| C10 | C11 | C12 | O04 | 13.8° | 100.0° |
| C11 | C10 | C09 | C04 | 59.9° | 180.0° |
| C10 | C11 | N01 | C12 | 124.7° | 120.1° |
| C10 | C11 | N01 | H21 | 117.6° | 120.0° |
| C10 | C11 | C12 | H21 | 118.6° | 120.0° |
| C10 | C11 | C12 | O05 | 164.4° | 80.0° |
| C11 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C11 | N01 | H3 | 180.0° | 176.1° |
| C10 | C11 | N01 | H4 | 60.0° | 60.0° |
| C11 | C10 | C09 | H19 | 61.1° | 60.0° |
| C11 | C10 | C09 | H20 | 179.2° | 60.0° |
| O04 | C12 | C11 | N01 | 109.3° | 20.0° |
| O04 | C12 | C11 | O05 | 178.2° | 180.0° |
| O04 | C12 | O05 | H17 | 0.0° | 0.0° |
| O04 | C12 | C11 | H21 | 132.4° | 140.0° |
| C09 | C04 | C02 | C01 | 76.1° | 175.0° |
| C09 | C04 | C02 | H13 | 119.3° | 120.0° |
| C09 | C04 | C02 | H14 | 119.3° | 119.9° |
| C09 | C04 | C02 | N02 | 155.7° | 65.0° |
| C04 | C09 | C10 | H1 | 60.5° | 60.0° |
| C04 | C09 | C10 | H2 | 179.7° | 60.0° |
| C09 | C04 | C02 | H6 | 40.2° | 55.0° |
| C09 | C04 | H13 | H14 | 121.9° | 119.9° |
| C04 | C09 | H19 | H20 | 117.0° | 120.0° |
| N01 | C11 | C12 | H21 | 118.3° | 120.0° |
| N01 | C11 | C12 | O05 | 72.5° | 159.9° |
| N01 | C11 | C10 | H1 | 162.4° | 175.0° |
| N01 | C11 | C10 | H2 | 43.2° | 55.0° |
| C11 | N01 | H3 | H4 | 120.0° | 123.9° |
| C12 | C11 | C10 | H1 | 39.2° | 54.9° |
| C12 | C11 | C10 | H2 | 80.0° | 65.0° |
| C12 | C11 | N01 | H3 | 55.3° | 63.9° |
| C12 | C11 | N01 | H4 | 64.7° | 60.0° |
| C11 | C12 | O05 | H17 | 178.3° | 180.0° |
| O05 | C12 | C11 | H21 | 45.9° | 40.0° |
| C02 | C01 | O02 | O1 | 176.0° | 180.0° |
| C01 | C02 | C04 | N02 | 128.2° | 120.0° |
| C01 | C02 | C04 | H6 | 116.3° | 120.0° |
| C01 | C02 | N02 | H6 | 113.3° | 120.0° |
| C01 | C02 | N02 | C06 | 75.7° | 85.0° |
| C01 | C02 | N02 | H7 | 104.3° | 95.0° |
| C01 | C02 | C04 | H13 | 43.3° | 65.0° |
| C01 | C02 | C04 | H14 | 164.6° | 55.0° |
| C02 | C01 | O1 | H23 | 176.2° | 180.0° |
| O02 | C01 | C02 | C04 | 40.3° | 120.0° |
| O02 | C01 | C02 | N02 | 89.5° | 0.0° |
| O02 | C01 | C02 | H6 | 156.6° | 120.0° |
| O02 | C01 | O1 | H23 | 0.0° | 0.1° |
| C04 | C02 | N02 | H6 | 115.0° | 120.0° |
| C04 | C02 | N02 | C06 | 55.9° | 155.0° |
| C04 | C02 | C01 | O1 | 135.8° | 60.0° |
| C04 | C02 | N02 | H7 | 124.1° | 25.0° |
| C02 | C04 | H13 | H14 | 121.9° | 120.1° |
| C02 | C04 | C09 | H19 | 161.9° | 60.0° |
| C02 | C04 | C09 | H20 | 43.9° | 60.0° |
| C02 | N02 | C06 | H7 | 180.0° | 180.0° |
| C02 | N02 | C06 | O01 | 6.3° | 0.0° |
| C02 | N02 | C06 | C05 | 178.7° | 180.0° |
| N02 | C02 | C01 | O1 | 94.5° | 180.0° |
| N02 | C02 | C04 | H13 | 85.0° | 55.0° |
| N02 | C02 | C04 | H14 | 36.4° | 175.0° |
| N02 | C06 | O01 | C05 | 175.0° | 179.9° |
| N02 | C06 | C05 | C03 | 109.0° | 180.0° |
| C06 | N02 | C02 | H6 | 171.0° | 35.0° |
| N02 | C06 | C05 | H15 | 10.5° | 60.0° |
| N02 | C06 | C05 | H16 | 131.5° | 60.0° |
| O09 | C08 | O03 | C07 | 177.7° | 180.0° |
| O09 | C08 | C07 | C03 | 18.8° | 100.0° |
| O09 | C08 | C07 | N14 | 139.9° | 20.0° |
| O09 | C08 | C07 | H18 | 99.9° | 139.9° |
| O09 | C08 | O03 | H22 | 0.0° | 0.0° |
| O01 | C06 | C05 | C03 | 66.1° | 0.1° |
| O01 | C06 | N02 | H7 | 173.7° | 180.0° |
| O01 | C06 | C05 | H15 | 174.5° | 120.0° |
| O01 | C06 | C05 | H16 | 53.4° | 120.0° |
| C06 | C05 | C03 | H15 | 119.5° | 120.0° |
| C06 | C05 | C03 | H16 | 119.5° | 120.0° |
| C06 | C05 | C03 | C07 | 159.8° | 180.0° |
| C05 | C06 | N02 | H7 | 1.3° | 0.0° |
| C06 | C05 | C03 | H11 | 80.3° | 60.0° |
| C06 | C05 | C03 | H12 | 39.9° | 60.0° |
| C06 | C05 | H15 | H16 | 121.5° | 120.0° |
| C05 | C03 | C07 | C08 | 92.6° | 175.0° |
| C05 | C03 | C07 | H11 | 119.9° | 120.0° |
| C05 | C03 | C07 | H12 | 119.9° | 120.0° |
| C05 | C03 | C07 | N14 | 144.8° | 65.0° |
| C05 | C03 | H11 | H12 | 120.4° | 120.0° |
| C03 | C05 | H15 | H16 | 121.5° | 120.0° |
| C05 | C03 | C07 | H18 | 25.9° | 55.0° |
| O03 | C08 | C07 | C03 | 163.5° | 80.0° |
| O03 | C08 | C07 | N14 | 42.4° | 160.0° |
| O03 | C08 | C07 | H18 | 77.8° | 40.0° |
| C08 | C07 | C03 | N14 | 122.5° | 120.0° |
| C08 | C07 | C03 | H18 | 118.6° | 120.0° |
| C08 | C07 | N14 | H18 | 119.5° | 120.0° |
| C08 | C07 | N14 | H8 | 180.0° | 60.0° |
| C08 | C07 | N14 | H9 | 60.0° | 64.0° |
| C08 | C07 | C03 | H11 | 147.5° | 65.0° |
| C08 | C07 | C03 | H12 | 27.2° | 55.0° |
| C07 | C08 | O03 | H22 | 177.7° | 180.0° |
| C03 | C07 | N14 | H18 | 118.4° | 120.0° |
| C03 | C07 | N14 | H8 | 57.9° | 60.0° |
| C03 | C07 | N14 | H9 | 62.1° | 176.0° |
| C07 | C03 | H11 | H12 | 120.4° | 120.0° |
| C07 | C03 | C05 | H15 | 40.3° | 60.0° |
| C07 | C03 | C05 | H16 | 80.7° | 60.0° |
| C07 | N14 | H8 | H9 | 120.0° | 124.0° |
| N14 | C07 | C03 | H11 | 25.0° | 55.0° |
| N14 | C07 | C03 | H12 | 95.3° | 175.0° |
| O1 | C01 | C02 | H6 | 19.4° | 60.1° |
| H1 | C10 | C09 | H19 | 178.5° | 60.0° |
| H1 | C10 | C09 | H20 | 60.4° | 180.0° |
| H1 | C10 | C11 | H21 | 79.4° | 65.0° |
| H2 | C10 | C09 | H19 | 59.3° | 180.0° |
| H2 | C10 | C09 | H20 | 58.8° | 60.0° |
| H2 | C10 | C11 | H21 | 161.4° | 175.0° |
| H3 | N01 | C11 | H21 | 62.4° | 56.1° |
| H4 | N01 | C11 | H21 | 177.6° | 180.0° |
| H6 | C02 | N02 | H7 | 9.1° | 145.0° |
| H6 | C02 | C04 | H13 | 159.5° | 175.0° |
| H6 | C02 | C04 | H14 | 79.1° | 65.0° |
| H8 | N14 | C07 | H18 | 60.5° | 180.0° |
| H9 | N14 | C07 | H18 | 179.5° | 56.0° |
| H11 | C03 | C05 | H15 | 160.2° | 60.0° |
| H11 | C03 | C05 | H16 | 39.2° | 180.0° |
| H11 | C03 | C07 | H18 | 94.0° | 175.0° |
| H12 | C03 | C05 | H15 | 79.6° | 180.0° |
| H12 | C03 | C05 | H16 | 159.4° | 60.0° |
| H12 | C03 | C07 | H18 | 145.8° | 65.0° |
| H13 | C04 | C09 | H19 | 78.7° | 60.0° |
| H13 | C04 | C09 | H20 | 163.2° | 180.0° |
| H14 | C04 | C09 | H19 | 42.6° | 180.0° |
| H14 | C04 | C09 | H20 | 75.5° | 60.0° |
