A1D7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C18 | sing | 1.51Å | 1.52Å | |
| C01 | N02 | sing | 1.35Å | 1.43Å | |
| C01 | O15 | doub | 1.21Å | 1.19Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C03 | N02 | sing | 1.46Å | 1.43Å | |
| C04 | S05 | sing | 1.81Å | 1.81Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | O16 | doub | 1.21Å | 1.19Å | |
| C06 | S05 | sing | 1.71Å | 1.81Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | CL17 | sing | 1.80Å | 1.79Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N02 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C01 | N02 | 117.6° | 120.0° |
| C18 | C01 | O15 | 123.2° | 120.0° |
| C01 | C18 | H20 | 109.5° | 109.5° |
| C01 | C18 | H21 | 109.5° | 109.4° |
| C01 | C18 | H22 | 109.4° | 109.5° |
| N02 | C01 | O15 | 119.2° | 120.0° |
| C01 | N02 | C03 | 113.6° | 120.0° |
| C01 | N02 | H26 | 123.2° | 120.0° |
| C04 | C03 | N02 | 103.1° | 109.5° |
| C03 | C04 | S05 | 102.2° | 109.5° |
| C04 | C03 | H5 | 111.1° | 109.5° |
| C04 | C03 | H6 | 111.0° | 109.5° |
| C03 | C04 | H7 | 111.2° | 109.5° |
| C03 | C04 | H8 | 111.3° | 109.5° |
| N02 | C03 | H5 | 111.0° | 109.5° |
| N02 | C03 | H6 | 111.0° | 109.5° |
| C03 | N02 | H26 | 123.2° | 119.9° |
| C04 | S05 | C06 | 108.5° | 100.0° |
| S05 | C04 | H7 | 111.2° | 109.4° |
| S05 | C04 | H8 | 111.3° | 109.5° |
| C07 | C06 | O16 | 122.2° | 120.0° |
| C07 | C06 | S05 | 116.2° | 120.0° |
| C06 | C07 | C08 | 107.9° | 109.5° |
| C06 | C07 | H9 | 109.8° | 109.5° |
| C06 | C07 | H10 | 109.9° | 109.5° |
| O16 | C06 | S05 | 121.6° | 120.0° |
| C07 | C08 | C09 | 108.7° | 109.4° |
| C08 | C07 | H9 | 109.9° | 109.5° |
| C08 | C07 | H10 | 109.9° | 109.5° |
| C07 | C08 | H11 | 109.7° | 109.5° |
| C07 | C08 | H12 | 109.7° | 109.5° |
| C08 | C09 | C10 | 109.8° | 109.5° |
| C09 | C08 | H11 | 109.7° | 109.5° |
| C09 | C08 | H12 | 109.7° | 109.5° |
| C08 | C09 | H13 | 109.4° | 109.5° |
| C08 | C09 | H14 | 109.4° | 109.5° |
| C09 | C10 | C11 | 108.9° | 109.5° |
| C09 | C10 | H1 | 109.6° | 109.5° |
| C09 | C10 | H2 | 109.6° | 109.4° |
| C10 | C09 | H13 | 109.4° | 109.4° |
| C10 | C09 | H14 | 109.4° | 109.5° |
| C10 | C11 | C12 | 108.0° | 109.5° |
| C10 | C11 | CL17 | 109.6° | 109.5° |
| C11 | C10 | H1 | 109.6° | 109.5° |
| C11 | C10 | H2 | 109.6° | 109.5° |
| C10 | C11 | H15 | 110.5° | 109.5° |
| C12 | C11 | CL17 | 111.0° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C12 | C11 | H15 | 110.5° | 109.5° |
| C11 | C12 | H16 | 108.7° | 109.5° |
| C11 | C12 | H17 | 108.6° | 109.5° |
| CL17 | C11 | H15 | 107.2° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.4° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C13 | C12 | H16 | 108.6° | 109.5° |
| C13 | C12 | H17 | 108.7° | 109.5° |
| C13 | C14 | C19 | 112.9° | 109.5° |
| C14 | C13 | H3 | 108.8° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H18 | 108.6° | 109.5° |
| C13 | C14 | H19 | 108.6° | 109.5° |
| C19 | C14 | H18 | 108.6° | 109.5° |
| C19 | C14 | H19 | 108.6° | 109.5° |
| C14 | C19 | H23 | 109.5° | 109.5° |
| C14 | C19 | H24 | 109.4° | 109.5° |
| C14 | C19 | H25 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.4° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H25 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C01 | N02 | O15 | 179.3° | 179.9° |
| C18 | C01 | N02 | C03 | 179.1° | 180.0° |
| C01 | C18 | H20 | H21 | 120.0° | 120.0° |
| C01 | C18 | H20 | H22 | 120.0° | 120.0° |
| C01 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C01 | N02 | H26 | 0.9° | 0.0° |
| C01 | N02 | C03 | C04 | 93.6° | 180.0° |
| C01 | N02 | C03 | H26 | 180.0° | 180.0° |
| C01 | N02 | C03 | H5 | 25.4° | 60.0° |
| C01 | N02 | C03 | H6 | 147.5° | 60.0° |
| N02 | C01 | C18 | H20 | 179.3° | 0.0° |
| N02 | C01 | C18 | H21 | 59.3° | 120.1° |
| N02 | C01 | C18 | H22 | 60.7° | 120.0° |
| O15 | C01 | N02 | C03 | 1.6° | 0.1° |
| O15 | C01 | C18 | H20 | 0.0° | 179.9° |
| O15 | C01 | C18 | H21 | 120.0° | 60.0° |
| O15 | C01 | C18 | H22 | 120.0° | 59.9° |
| O15 | C01 | N02 | H26 | 178.4° | 179.9° |
| C04 | C03 | N02 | H5 | 119.0° | 120.0° |
| C04 | C03 | N02 | H6 | 119.0° | 120.0° |
| C03 | C04 | S05 | H7 | 118.8° | 120.0° |
| C03 | C04 | S05 | H8 | 118.8° | 120.0° |
| C03 | C04 | S05 | C06 | 179.5° | 180.0° |
| C04 | C03 | H5 | H6 | 122.9° | 119.9° |
| C03 | C04 | H7 | H8 | 123.4° | 120.1° |
| C04 | C03 | N02 | H26 | 86.4° | 0.0° |
| N02 | C03 | C04 | S05 | 60.1° | 180.0° |
| N02 | C03 | H5 | H6 | 122.9° | 120.0° |
| N02 | C03 | C04 | H7 | 179.0° | 60.0° |
| N02 | C03 | C04 | H8 | 58.7° | 60.0° |
| C04 | S05 | C06 | C07 | 178.4° | 180.0° |
| C04 | S05 | C06 | O16 | 0.8° | 0.0° |
| S05 | C04 | C03 | H5 | 179.1° | 59.9° |
| S05 | C04 | C03 | H6 | 58.8° | 60.0° |
| S05 | C04 | H7 | H8 | 123.4° | 120.0° |
| C07 | C06 | O16 | S05 | 179.1° | 180.0° |
| C06 | C07 | C08 | H9 | 119.8° | 120.0° |
| C06 | C07 | C08 | H10 | 119.8° | 120.0° |
| C06 | C07 | C08 | C09 | 53.9° | 180.0° |
| C06 | C07 | H9 | H10 | 120.7° | 120.0° |
| C06 | C07 | C08 | H11 | 66.0° | 60.0° |
| C06 | C07 | C08 | H12 | 173.8° | 60.0° |
| O16 | C06 | C07 | C08 | 118.4° | 0.0° |
| O16 | C06 | C07 | H9 | 121.9° | 120.0° |
| O16 | C06 | C07 | H10 | 1.4° | 120.0° |
| S05 | C06 | C07 | C08 | 60.8° | 180.0° |
| C06 | S05 | C04 | H7 | 61.7° | 60.0° |
| C06 | S05 | C04 | H8 | 60.7° | 60.0° |
| S05 | C06 | C07 | H9 | 59.0° | 60.0° |
| S05 | C06 | C07 | H10 | 179.4° | 60.0° |
| C07 | C08 | C09 | H11 | 119.9° | 120.0° |
| C07 | C08 | C09 | H12 | 119.9° | 120.0° |
| C07 | C08 | C09 | C10 | 78.9° | 180.0° |
| C08 | C07 | H9 | H10 | 120.7° | 120.0° |
| C07 | C08 | H11 | H12 | 120.3° | 120.0° |
| C07 | C08 | C09 | H13 | 41.1° | 60.0° |
| C07 | C08 | C09 | H14 | 161.0° | 60.0° |
| C08 | C09 | C10 | H13 | 120.0° | 120.0° |
| C08 | C09 | C10 | H14 | 120.0° | 120.0° |
| C08 | C09 | C10 | C11 | 86.6° | 180.0° |
| C08 | C09 | C10 | H1 | 33.3° | 60.0° |
| C08 | C09 | C10 | H2 | 153.5° | 60.0° |
| C09 | C08 | C07 | H9 | 173.6° | 60.0° |
| C09 | C08 | C07 | H10 | 65.9° | 60.0° |
| C09 | C08 | H11 | H12 | 120.3° | 120.0° |
| C08 | C09 | H13 | H14 | 119.8° | 120.0° |
| C09 | C10 | C11 | H1 | 119.9° | 120.0° |
| C09 | C10 | C11 | H2 | 119.9° | 120.0° |
| C09 | C10 | C11 | C12 | 157.7° | 175.0° |
| C09 | C10 | C11 | CL17 | 81.2° | 65.0° |
| C09 | C10 | H1 | H2 | 120.3° | 120.0° |
| C10 | C09 | C08 | H11 | 161.1° | 60.0° |
| C10 | C09 | C08 | H12 | 40.9° | 60.0° |
| C10 | C09 | H13 | H14 | 119.9° | 120.0° |
| C09 | C10 | C11 | H15 | 36.8° | 55.0° |
| C10 | C11 | C12 | CL17 | 120.2° | 120.0° |
| C10 | C11 | C12 | H15 | 121.0° | 120.0° |
| C10 | C11 | CL17 | H15 | 119.9° | 120.0° |
| C10 | C11 | C12 | C13 | 156.0° | 175.0° |
| C11 | C10 | H1 | H2 | 120.3° | 120.0° |
| C11 | C10 | C09 | H13 | 153.3° | 60.0° |
| C11 | C10 | C09 | H14 | 33.4° | 60.0° |
| C10 | C11 | C12 | H16 | 35.5° | 55.0° |
| C10 | C11 | C12 | H17 | 83.5° | 65.0° |
| C12 | C11 | CL17 | H15 | 120.8° | 120.0° |
| C11 | C12 | C13 | H16 | 120.5° | 120.0° |
| C11 | C12 | C13 | H17 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 145.7° | 180.0° |
| C12 | C11 | C10 | H1 | 82.4° | 65.0° |
| C12 | C11 | C10 | H2 | 37.8° | 55.0° |
| C11 | C12 | C13 | H3 | 93.9° | 60.0° |
| C11 | C12 | C13 | H4 | 25.3° | 60.0° |
| C11 | C12 | H16 | H17 | 118.5° | 120.0° |
| CL17 | C11 | C12 | C13 | 35.8° | 65.0° |
| CL17 | C11 | C10 | H1 | 38.7° | 55.0° |
| CL17 | C11 | C10 | H2 | 158.9° | 175.0° |
| CL17 | C11 | C12 | H16 | 84.7° | 175.0° |
| CL17 | C11 | C12 | H17 | 156.3° | 55.0° |
| C12 | C13 | C14 | H3 | 120.4° | 120.0° |
| C12 | C13 | C14 | H4 | 120.4° | 120.0° |
| C12 | C13 | C14 | C19 | 17.7° | 180.0° |
| C12 | C13 | H3 | H4 | 118.8° | 120.0° |
| C13 | C12 | C11 | H15 | 83.1° | 55.0° |
| C13 | C12 | H16 | H17 | 118.5° | 120.0° |
| C12 | C13 | C14 | H18 | 102.9° | 60.0° |
| C12 | C13 | C14 | H19 | 138.2° | 60.0° |
| C13 | C14 | C19 | H18 | 120.5° | 120.0° |
| C13 | C14 | C19 | H19 | 120.5° | 120.0° |
| C14 | C13 | H3 | H4 | 118.8° | 120.0° |
| C14 | C13 | C12 | H16 | 25.2° | 60.0° |
| C14 | C13 | C12 | H17 | 93.8° | 60.0° |
| C13 | C14 | H18 | H19 | 118.4° | 120.0° |
| C13 | C14 | C19 | H23 | 180.0° | 60.0° |
| C13 | C14 | C19 | H24 | 60.0° | 60.0° |
| C13 | C14 | C19 | H25 | 60.0° | 180.0° |
| C19 | C14 | C13 | H3 | 138.0° | 60.0° |
| C19 | C14 | C13 | H4 | 102.7° | 60.0° |
| C19 | C14 | H18 | H19 | 118.5° | 120.0° |
| C14 | C19 | H23 | H24 | 120.0° | 120.0° |
| C14 | C19 | H23 | H25 | 120.0° | 120.0° |
| C14 | C19 | H24 | H25 | 120.0° | 120.0° |
| H1 | C10 | C09 | H13 | 86.8° | 60.0° |
| H1 | C10 | C09 | H14 | 153.3° | 180.0° |
| H1 | C10 | C11 | H15 | 156.7° | 175.0° |
| H2 | C10 | C09 | H13 | 33.4° | 180.0° |
| H2 | C10 | C09 | H14 | 86.5° | 60.0° |
| H2 | C10 | C11 | H15 | 83.1° | 65.0° |
| H3 | C13 | C12 | H16 | 145.6° | 60.0° |
| H3 | C13 | C12 | H17 | 26.6° | 180.0° |
| H3 | C13 | C14 | H18 | 17.5° | 180.0° |
| H3 | C13 | C14 | H19 | 101.5° | 60.0° |
| H4 | C13 | C12 | H16 | 95.2° | 180.0° |
| H4 | C13 | C12 | H17 | 145.8° | 60.0° |
| H4 | C13 | C14 | H18 | 136.7° | 59.9° |
| H4 | C13 | C14 | H19 | 17.8° | 180.0° |
| H5 | C03 | C04 | H7 | 62.1° | 60.0° |
| H5 | C03 | C04 | H8 | 60.3° | 180.0° |
| H5 | C03 | N02 | H26 | 154.6° | 120.0° |
| H6 | C03 | C04 | H7 | 60.0° | 179.9° |
| H6 | C03 | C04 | H8 | 177.7° | 60.0° |
| H6 | C03 | N02 | H26 | 32.6° | 120.0° |
| H9 | C07 | C08 | H11 | 53.7° | 180.0° |
| H9 | C07 | C08 | H12 | 66.5° | 60.0° |
| H10 | C07 | C08 | H11 | 174.2° | 60.0° |
| H10 | C07 | C08 | H12 | 54.0° | 180.0° |
| H11 | C08 | C09 | H13 | 78.8° | 60.0° |
| H11 | C08 | C09 | H14 | 41.1° | 180.0° |
| H12 | C08 | C09 | H13 | 161.0° | 180.0° |
| H12 | C08 | C09 | H14 | 79.1° | 60.0° |
| H15 | C11 | C12 | H16 | 156.4° | 65.0° |
| H15 | C11 | C12 | H17 | 37.4° | 175.0° |
| H18 | C14 | C19 | H23 | 59.5° | 180.0° |
| H18 | C14 | C19 | H24 | 179.5° | 60.0° |
| H18 | C14 | C19 | H25 | 60.5° | 60.0° |
| H19 | C14 | C19 | H23 | 59.5° | 60.0° |
| H19 | C14 | C19 | H24 | 60.5° | 180.0° |
| H19 | C14 | C19 | H25 | 179.5° | 60.0° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
| H23 | C19 | H24 | H25 | 120.0° | 120.0° |
