IT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| O10 | C06 | doub | 1.21Å | 1.22Å | |
| C23 | C22 | sing | 1.53Å | 1.57Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.58Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C06 | N07 | sing | 1.34Å | 1.39Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| C21 | O20 | sing | 1.45Å | 1.46Å | |
| O28 | C19 | doub | 1.22Å | 1.23Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| O20 | C19 | sing | 1.35Å | 1.38Å | |
| C19 | N18 | sing | 1.35Å | 1.39Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C09 | sing | 1.55Å | 1.53Å | |
| C08 | C09 | sing | 1.54Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| N18 | C13 | sing | 1.47Å | 1.47Å | |
| SG | C01 | sing | 1.81Å | 1.82Å | |
| C13 | C12 | sing | 1.51Å | 1.58Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| N11 | C12 | sing | 1.35Å | 1.37Å | |
| N11 | C03 | sing | 1.46Å | 1.45Å | |
| C12 | O29 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | C17 | sing | 1.53Å | 1.57Å | |
| C03 | C01 | sing | 1.53Å | 1.56Å | |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C04 | H20 | sing | 1.09Å | 1.10Å | |
| C05 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| N07 | H32 | sing | 0.97Å | 1.00Å | |
| N18 | H33 | sing | 0.97Å | 1.00Å | |
| O02 | H34 | sing | 0.97Å | 0.95Å | |
| SG | O2 | sing | 1.52Å | 33.76Å | |
| SG | O1 | doub | 1.42Å | 1.81Å | |
| SG | O3 | doub | 1.42Å | 33.76Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| O2 | H35 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C22 | 62.1° | 60.0° |
| C24 | C23 | C22 | 59.1° | 59.9° |
| C24 | C23 | C25 | 120.5° | 117.5° |
| C23 | C24 | H9 | 119.7° | 117.5° |
| C23 | C24 | H10 | 119.6° | 117.5° |
| C24 | C23 | H31 | 115.2° | 117.5° |
| C24 | C22 | C23 | 58.8° | 60.1° |
| C24 | C22 | C21 | 123.1° | 117.5° |
| C24 | C22 | H2 | 116.2° | 117.5° |
| C22 | C24 | H9 | 119.7° | 117.5° |
| C22 | C24 | H10 | 119.7° | 117.5° |
| O10 | C06 | N07 | 125.3° | 124.9° |
| O10 | C06 | C05 | 122.5° | 124.9° |
| C22 | C23 | C25 | 121.3° | 117.5° |
| C23 | C22 | C21 | 116.0° | 117.5° |
| C23 | C22 | H2 | 115.4° | 117.5° |
| C22 | C23 | H31 | 114.4° | 117.5° |
| C23 | C25 | C26 | 117.9° | 109.4° |
| C23 | C25 | H11 | 107.3° | 109.5° |
| C25 | C23 | H31 | 115.0° | 115.6° |
| C23 | C25 | H36 | 107.3° | 109.5° |
| C22 | C21 | O20 | 114.8° | 109.5° |
| C21 | C22 | H2 | 115.1° | 115.5° |
| C22 | C21 | H29 | 108.1° | 109.4° |
| C22 | C21 | H30 | 108.1° | 109.5° |
| C25 | C26 | C27 | 117.7° | 109.5° |
| C26 | C25 | H11 | 107.3° | 109.5° |
| C25 | C26 | H12 | 107.3° | 109.5° |
| C26 | C25 | H36 | 107.3° | 109.5° |
| C25 | C26 | H37 | 107.4° | 109.5° |
| N07 | C06 | C05 | 112.3° | 110.1° |
| C06 | N07 | C08 | 109.7° | 111.3° |
| C06 | N07 | H32 | 125.1° | 124.4° |
| C06 | C05 | C04 | 116.4° | 110.5° |
| C06 | C05 | C09 | 100.8° | 104.2° |
| C06 | C05 | H21 | 110.3° | 110.6° |
| N07 | C08 | C09 | 104.8° | 105.5° |
| N07 | C08 | H22 | 110.6° | 110.3° |
| N07 | C08 | H23 | 110.7° | 110.3° |
| C08 | N07 | H32 | 125.2° | 124.3° |
| C21 | O20 | C19 | 122.9° | 117.1° |
| O20 | C21 | H29 | 108.1° | 109.4° |
| O20 | C21 | H30 | 108.1° | 109.4° |
| O28 | C19 | O20 | 118.1° | 120.0° |
| O28 | C19 | N18 | 119.5° | 120.0° |
| C27 | C26 | H12 | 107.4° | 109.5° |
| C26 | C27 | H13 | 109.5° | 109.5° |
| C26 | C27 | H14 | 109.5° | 109.5° |
| C26 | C27 | H15 | 109.5° | 109.4° |
| C27 | C26 | H37 | 107.4° | 109.5° |
| O20 | C19 | N18 | 122.4° | 120.0° |
| C19 | N18 | C13 | 120.9° | 120.0° |
| C19 | N18 | H33 | 119.5° | 120.0° |
| C04 | C05 | C09 | 108.2° | 110.5° |
| C05 | C04 | C03 | 113.7° | 109.5° |
| C05 | C04 | H19 | 108.4° | 109.5° |
| C05 | C04 | H20 | 108.4° | 109.4° |
| C04 | C05 | H21 | 110.3° | 110.4° |
| C05 | C09 | C08 | 106.6° | 101.8° |
| C09 | C05 | H21 | 110.2° | 110.5° |
| C05 | C09 | H24 | 110.2° | 111.0° |
| C05 | C09 | H25 | 110.2° | 111.0° |
| C09 | C08 | H22 | 110.7° | 110.2° |
| C09 | C08 | H23 | 110.6° | 110.2° |
| C08 | C09 | H24 | 110.2° | 111.0° |
| C08 | C09 | H25 | 110.2° | 111.0° |
| C16 | C15 | C14 | 111.8° | 109.5° |
| C16 | C15 | C17 | 110.4° | 109.5° |
| C16 | C15 | H1 | 106.6° | 109.5° |
| C15 | C16 | H3 | 109.5° | 109.4° |
| C15 | C16 | H4 | 109.5° | 109.5° |
| C15 | C16 | H5 | 109.5° | 109.5° |
| C04 | C03 | N11 | 112.0° | 109.4° |
| C04 | C03 | C01 | 109.8° | 109.5° |
| C04 | C03 | H18 | 108.3° | 109.5° |
| C03 | C04 | H19 | 108.4° | 109.5° |
| C03 | C04 | H20 | 108.4° | 109.5° |
| N18 | C13 | C12 | 110.2° | 109.5° |
| N18 | C13 | C14 | 112.8° | 109.5° |
| N18 | C13 | H26 | 108.9° | 109.4° |
| C13 | N18 | H33 | 119.5° | 120.0° |
| SG | C01 | C03 | 109.6° | 109.5° |
| SG | C01 | O02 | 112.8° | 109.5° |
| SG | C01 | H17 | 105.9° | 109.5° |
| C01 | SG | O2 | 136.8° | 104.5° |
| C01 | SG | O1 | 102.7° | 110.5° |
| C01 | SG | O3 | 136.8° | 110.6° |
| C12 | C13 | C14 | 109.5° | 109.5° |
| C13 | C12 | N11 | 121.9° | 120.0° |
| C13 | C12 | O29 | 117.4° | 120.0° |
| C12 | C13 | H26 | 107.5° | 109.5° |
| C13 | C14 | C15 | 113.5° | 109.5° |
| C14 | C13 | H26 | 107.8° | 109.5° |
| C13 | C14 | H27 | 108.4° | 109.5° |
| C13 | C14 | H28 | 108.5° | 109.5° |
| C12 | N11 | C03 | 125.3° | 120.0° |
| N11 | C12 | O29 | 120.7° | 120.0° |
| C12 | N11 | H16 | 117.4° | 120.0° |
| N11 | C03 | C01 | 108.8° | 109.5° |
| C03 | N11 | H16 | 117.3° | 120.1° |
| N11 | C03 | H18 | 109.6° | 109.5° |
| C14 | C15 | C17 | 114.8° | 109.5° |
| C14 | C15 | H1 | 106.3° | 109.4° |
| C15 | C14 | H27 | 108.4° | 109.5° |
| C15 | C14 | H28 | 108.4° | 109.4° |
| C17 | C15 | H1 | 106.2° | 109.5° |
| C15 | C17 | H6 | 109.5° | 109.5° |
| C15 | C17 | H7 | 109.4° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C03 | C01 | O02 | 109.2° | 109.5° |
| C03 | C01 | H17 | 108.6° | 109.4° |
| C01 | C03 | H18 | 108.2° | 109.5° |
| O02 | C01 | H17 | 110.7° | 109.4° |
| C01 | O02 | H34 | 109.5° | 114.0° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H3 | C16 | H5 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 115.5° |
| H11 | C25 | H36 | 109.5° | 109.4° |
| H12 | C26 | H37 | 109.5° | 109.4° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H15 | 109.5° | 109.4° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H19 | C04 | H20 | 109.5° | 109.5° |
| H22 | C08 | H23 | 109.5° | 110.2° |
| H24 | C09 | H25 | 109.4° | 110.8° |
| H27 | C14 | H28 | 109.5° | 109.4° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| O2 | SG | O1 | 82.2° | 104.2° |
| O2 | SG | O3 | 0.0° | 104.3° |
| SG | O2 | H35 | 90.0° | 114.0° |
| O1 | SG | O3 | 82.2° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C22 | H9 | 110.0° | 107.4° |
| C23 | C24 | C22 | H10 | 110.0° | 107.5° |
| C24 | C23 | C22 | C25 | 109.2° | 107.4° |
| C24 | C23 | C22 | H31 | 105.9° | 107.5° |
| C24 | C23 | C25 | H31 | 145.1° | 145.7° |
| C23 | C24 | C22 | C21 | 102.5° | 107.5° |
| C24 | C23 | C25 | C26 | 177.0° | 116.4° |
| C23 | C24 | C22 | H2 | 105.1° | 107.5° |
| C23 | C24 | H9 | H10 | 143.6° | 145.6° |
| C24 | C23 | C25 | H11 | 61.7° | 123.6° |
| C24 | C23 | C25 | H36 | 55.8° | 3.6° |
| C24 | C22 | C21 | H2 | 152.6° | 145.7° |
| C24 | C22 | C21 | O20 | 116.7° | 116.2° |
| C22 | C24 | H9 | H10 | 143.6° | 145.8° |
| C24 | C22 | C21 | H29 | 122.5° | 3.7° |
| C24 | C22 | C21 | H30 | 4.0° | 123.7° |
| O10 | C06 | N07 | C05 | 179.5° | 179.9° |
| O10 | C06 | N07 | C08 | 179.9° | 179.5° |
| O10 | C06 | C05 | C04 | 48.7° | 45.1° |
| O10 | C06 | C05 | C09 | 165.4° | 163.8° |
| O10 | C06 | C05 | H21 | 78.0° | 77.5° |
| O10 | C06 | N07 | H32 | 0.1° | 0.5° |
| C22 | C23 | C25 | H31 | 144.7° | 145.7° |
| C23 | C22 | C21 | H2 | 139.1° | 145.6° |
| C22 | C23 | C25 | C26 | 106.8° | 175.1° |
| C23 | C22 | C21 | O20 | 48.4° | 175.1° |
| C22 | C23 | C25 | H11 | 131.9° | 55.0° |
| C23 | C22 | C21 | H29 | 169.2° | 65.0° |
| C23 | C22 | C21 | H30 | 72.3° | 55.0° |
| C22 | C23 | C25 | H36 | 14.4° | 64.9° |
| C25 | C23 | C22 | C21 | 136.2° | 145.0° |
| C23 | C25 | C26 | H11 | 121.2° | 120.0° |
| C23 | C25 | C26 | H36 | 121.2° | 120.0° |
| C23 | C25 | C26 | C27 | 175.1° | 180.0° |
| C25 | C23 | C22 | H2 | 2.7° | 0.1° |
| C25 | C23 | C24 | H9 | 0.5° | 145.0° |
| C25 | C23 | C24 | H10 | 139.4° | 0.0° |
| C23 | C25 | H11 | H36 | 116.2° | 120.0° |
| C23 | C25 | C26 | H12 | 53.9° | 60.0° |
| C23 | C25 | C26 | H37 | 63.7° | 60.0° |
| C22 | C21 | O20 | H29 | 120.8° | 120.0° |
| C22 | C21 | O20 | H30 | 120.8° | 120.1° |
| C22 | C21 | O20 | C19 | 157.3° | 180.0° |
| C21 | C22 | C24 | H9 | 147.5° | 0.1° |
| C21 | C22 | C24 | H10 | 7.5° | 145.0° |
| C22 | C21 | H29 | H30 | 117.6° | 120.1° |
| C21 | C22 | C23 | H31 | 8.6° | 0.1° |
| C25 | C26 | C27 | H12 | 121.2° | 120.0° |
| C25 | C26 | C27 | H37 | 121.2° | 120.0° |
| C26 | C25 | H11 | H36 | 116.1° | 120.0° |
| C25 | C26 | H12 | H37 | 116.3° | 120.0° |
| C25 | C26 | C27 | H13 | 180.0° | 60.0° |
| C25 | C26 | C27 | H14 | 60.0° | 180.0° |
| C25 | C26 | C27 | H15 | 60.0° | 60.0° |
| C26 | C25 | C23 | H31 | 37.9° | 29.3° |
| C06 | N07 | C08 | H32 | 180.0° | 179.9° |
| N07 | C06 | C05 | C04 | 130.8° | 135.0° |
| N07 | C06 | C05 | C09 | 14.0° | 16.3° |
| C06 | N07 | C08 | C09 | 15.2° | 17.0° |
| N07 | C06 | C05 | H21 | 102.5° | 102.5° |
| C06 | N07 | C08 | H22 | 104.1° | 136.0° |
| C06 | N07 | C08 | H23 | 134.4° | 102.0° |
| C05 | C06 | N07 | C08 | 0.6° | 0.4° |
| C06 | C05 | C04 | C09 | 112.6° | 114.8° |
| C06 | C05 | C04 | H21 | 126.7° | 122.7° |
| C06 | C05 | C09 | H21 | 116.6° | 118.8° |
| C06 | C05 | C09 | C08 | 22.5° | 24.8° |
| C06 | C05 | C04 | C03 | 178.7° | 179.7° |
| C06 | C05 | C04 | H19 | 60.7° | 60.2° |
| C06 | C05 | C04 | H20 | 58.0° | 59.7° |
| C06 | C05 | C09 | H24 | 97.1° | 93.4° |
| C06 | C05 | C09 | H25 | 142.1° | 143.0° |
| C05 | C06 | N07 | H32 | 179.4° | 179.6° |
| N07 | C08 | C09 | C05 | 23.9° | 25.4° |
| N07 | C08 | C09 | H22 | 119.3° | 119.0° |
| N07 | C08 | C09 | H23 | 119.3° | 119.1° |
| N07 | C08 | H22 | H23 | 122.2° | 122.0° |
| N07 | C08 | C09 | H24 | 95.7° | 92.7° |
| N07 | C08 | C09 | H25 | 143.5° | 143.6° |
| C21 | O20 | C19 | O28 | 0.6° | 0.0° |
| C21 | O20 | C19 | N18 | 179.9° | 180.0° |
| O20 | C21 | C22 | H2 | 90.6° | 29.5° |
| O20 | C21 | H29 | H30 | 117.6° | 119.9° |
| O28 | C19 | O20 | N18 | 179.3° | 179.9° |
| O28 | C19 | N18 | C13 | 15.4° | 5.0° |
| O28 | C19 | N18 | H33 | 164.6° | 175.0° |
| C27 | C26 | C25 | H11 | 63.7° | 60.0° |
| C27 | C26 | H12 | H37 | 116.2° | 120.0° |
| C26 | C27 | H13 | H14 | 120.0° | 120.0° |
| C26 | C27 | H13 | H15 | 120.0° | 119.9° |
| C26 | C27 | H14 | H15 | 120.0° | 120.0° |
| C27 | C26 | C25 | H36 | 53.9° | 60.0° |
| O20 | C19 | N18 | C13 | 163.9° | 174.9° |
| C19 | O20 | C21 | H29 | 82.0° | 60.0° |
| C19 | O20 | C21 | H30 | 36.5° | 60.0° |
| O20 | C19 | N18 | H33 | 16.1° | 5.1° |
| C19 | N18 | C13 | H33 | 180.0° | 180.0° |
| C19 | N18 | C13 | C12 | 55.5° | 152.1° |
| C19 | N18 | C13 | C14 | 178.3° | 87.9° |
| C19 | N18 | C13 | H26 | 62.2° | 32.1° |
| C04 | C05 | C09 | H21 | 120.7° | 122.5° |
| C04 | C05 | C09 | C08 | 145.2° | 143.5° |
| C05 | C04 | C03 | H19 | 120.6° | 120.0° |
| C05 | C04 | C03 | H20 | 120.6° | 120.0° |
| C05 | C04 | C03 | N11 | 62.0° | 66.4° |
| C05 | C04 | C03 | C01 | 177.0° | 173.6° |
| C05 | C04 | C03 | H18 | 59.0° | 53.5° |
| C05 | C04 | H19 | H20 | 118.1° | 119.9° |
| C04 | C05 | C09 | H24 | 25.6° | 25.4° |
| C04 | C05 | C09 | H25 | 95.2° | 98.3° |
| C05 | C09 | C08 | H24 | 119.6° | 118.1° |
| C05 | C09 | C08 | H25 | 119.6° | 118.2° |
| C09 | C05 | C04 | C03 | 68.8° | 64.9° |
| C09 | C05 | C04 | H19 | 51.9° | 175.0° |
| C09 | C05 | C04 | H20 | 170.6° | 55.1° |
| C05 | C09 | C08 | H22 | 95.3° | 144.4° |
| C05 | C09 | C08 | H23 | 143.2° | 93.7° |
| C05 | C09 | H24 | H25 | 121.3° | 123.8° |
| C08 | C09 | C05 | H21 | 94.1° | 94.0° |
| C09 | C08 | H22 | H23 | 122.2° | 121.9° |
| C08 | C09 | H24 | H25 | 121.3° | 123.8° |
| C09 | C08 | N07 | H32 | 164.8° | 163.0° |
| C16 | C15 | C14 | C13 | 62.1° | 64.4° |
| C16 | C15 | C14 | C17 | 126.9° | 120.0° |
| C16 | C15 | C14 | H1 | 116.0° | 120.0° |
| C16 | C15 | C17 | H1 | 115.2° | 120.0° |
| C15 | C16 | H3 | H4 | 120.0° | 120.0° |
| C15 | C16 | H3 | H5 | 120.0° | 120.0° |
| C15 | C16 | H4 | H5 | 120.0° | 120.0° |
| C16 | C15 | C17 | H6 | 180.0° | 179.9° |
| C16 | C15 | C17 | H7 | 60.0° | 60.0° |
| C16 | C15 | C17 | H8 | 60.0° | 60.0° |
| C16 | C15 | C14 | H27 | 177.3° | 175.6° |
| C16 | C15 | C14 | H28 | 58.5° | 55.6° |
| C04 | C03 | C01 | SG | 63.5° | 65.0° |
| C04 | C03 | N11 | C12 | 110.3° | 171.6° |
| C04 | C03 | N11 | C01 | 121.6° | 120.0° |
| C04 | C03 | N11 | H18 | 120.3° | 119.9° |
| C04 | C03 | C01 | H18 | 118.1° | 120.0° |
| C04 | C03 | C01 | O02 | 60.4° | 55.0° |
| C04 | C03 | N11 | H16 | 69.7° | 8.4° |
| C04 | C03 | C01 | H17 | 178.8° | 175.0° |
| C03 | C04 | H19 | H20 | 118.1° | 120.0° |
| C03 | C04 | C05 | H21 | 51.9° | 57.6° |
| N18 | C13 | C12 | C14 | 124.7° | 120.0° |
| N18 | C13 | C12 | H26 | 118.5° | 120.0° |
| N18 | C13 | C14 | H26 | 120.2° | 120.0° |
| N18 | C13 | C12 | N11 | 142.1° | 172.4° |
| N18 | C13 | C12 | O29 | 36.4° | 7.6° |
| N18 | C13 | C14 | C15 | 63.1° | 171.9° |
| N18 | C13 | C14 | H27 | 57.5° | 68.1° |
| N18 | C13 | C14 | H28 | 176.3° | 51.9° |
| SG | C01 | C03 | N11 | 59.4° | 54.9° |
| SG | C01 | C03 | O02 | 123.9° | 120.0° |
| SG | C01 | C03 | H17 | 115.3° | 120.0° |
| SG | C01 | O02 | H17 | 118.5° | 120.0° |
| SG | C01 | C03 | H18 | 178.4° | 175.0° |
| SG | C01 | O02 | H34 | 180.0° | 60.0° |
| C01 | SG | O2 | O1 | 100.2° | 116.1° |
| C01 | SG | O2 | O3 | 90.0° | 116.1° |
| C01 | SG | O1 | O3 | 136.4° | 131.6° |
| C01 | SG | O2 | H35 | 90.0° | 180.0° |
| C12 | C13 | C14 | H26 | 116.7° | 120.0° |
| C13 | C12 | N11 | O29 | 178.5° | 180.0° |
| C13 | C12 | N11 | C03 | 179.6° | 177.9° |
| C12 | C13 | C14 | C15 | 173.8° | 68.1° |
| C13 | C12 | N11 | H16 | 0.4° | 2.0° |
| C12 | C13 | C14 | H27 | 65.6° | 51.9° |
| C12 | C13 | C14 | H28 | 53.2° | 171.9° |
| C12 | C13 | N18 | H33 | 124.5° | 27.9° |
| C14 | C13 | C12 | N11 | 93.2° | 67.6° |
| C14 | C13 | C12 | O29 | 88.3° | 112.4° |
| C13 | C14 | C15 | H27 | 120.6° | 120.0° |
| C13 | C14 | C15 | H28 | 120.6° | 120.0° |
| C13 | C14 | C15 | C17 | 171.0° | 175.6° |
| C13 | C14 | C15 | H1 | 53.9° | 55.6° |
| C13 | C14 | H27 | H28 | 118.2° | 120.0° |
| C14 | C13 | N18 | H33 | 1.7° | 92.1° |
| C12 | N11 | C03 | H16 | 180.0° | 180.0° |
| C12 | N11 | C03 | C01 | 128.1° | 68.4° |
| C12 | N11 | C03 | H18 | 10.0° | 51.7° |
| N11 | C12 | C13 | H26 | 23.6° | 52.5° |
| C03 | N11 | C12 | O29 | 1.1° | 2.1° |
| N11 | C03 | C01 | H18 | 119.0° | 120.0° |
| N11 | C03 | C01 | O02 | 176.7° | 175.0° |
| N11 | C03 | C01 | H17 | 55.9° | 65.1° |
| N11 | C03 | C04 | H19 | 177.4° | 53.6° |
| N11 | C03 | C04 | H20 | 58.6° | 173.6° |
| O29 | C12 | N11 | H16 | 178.9° | 178.0° |
| O29 | C12 | C13 | H26 | 154.9° | 127.5° |
| C14 | C15 | C17 | H1 | 117.2° | 120.0° |
| C14 | C15 | C16 | H3 | 180.0° | 177.5° |
| C14 | C15 | C16 | H4 | 60.0° | 57.5° |
| C14 | C15 | C16 | H5 | 60.0° | 62.5° |
| C14 | C15 | C17 | H6 | 52.4° | 60.0° |
| C14 | C15 | C17 | H7 | 67.6° | 180.0° |
| C14 | C15 | C17 | H8 | 172.4° | 60.0° |
| C15 | C14 | C13 | H26 | 57.1° | 51.9° |
| C15 | C14 | H27 | H28 | 118.1° | 120.0° |
| C17 | C15 | C16 | H3 | 50.8° | 62.5° |
| C17 | C15 | C16 | H4 | 69.2° | 177.5° |
| C17 | C15 | C16 | H5 | 170.7° | 57.5° |
| C15 | C17 | H6 | H7 | 120.0° | 120.0° |
| C15 | C17 | H6 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | C15 | C14 | H27 | 50.4° | 55.6° |
| C17 | C15 | C14 | H28 | 68.4° | 64.4° |
| C03 | C01 | O02 | H17 | 119.5° | 119.9° |
| C01 | C03 | N11 | H16 | 51.9° | 111.6° |
| C01 | C03 | C04 | H19 | 56.4° | 66.4° |
| C01 | C03 | C04 | H20 | 62.4° | 53.6° |
| C03 | C01 | O02 | H34 | 58.0° | 60.0° |
| C03 | C01 | SG | O2 | 76.9° | 175.0° |
| C03 | C01 | SG | O1 | 169.0° | 63.4° |
| C03 | C01 | SG | O3 | 76.9° | 73.3° |
| O02 | C01 | C03 | H18 | 57.7° | 65.0° |
| O02 | C01 | SG | O2 | 44.9° | 55.0° |
| O02 | C01 | SG | O1 | 47.2° | 56.6° |
| O02 | C01 | SG | O3 | 44.9° | 166.6° |
| H1 | C15 | C16 | H3 | 64.2° | 57.5° |
| H1 | C15 | C16 | H4 | 175.8° | 62.4° |
| H1 | C15 | C16 | H5 | 55.8° | 177.5° |
| H1 | C15 | C17 | H6 | 64.8° | 60.0° |
| H1 | C15 | C17 | H7 | 175.2° | 60.0° |
| H1 | C15 | C17 | H8 | 55.2° | 180.0° |
| H1 | C15 | C14 | H27 | 66.7° | 64.4° |
| H1 | C15 | C14 | H28 | 174.5° | 175.6° |
| H2 | C22 | C24 | H9 | 4.9° | 145.1° |
| H2 | C22 | C24 | H10 | 144.9° | 0.0° |
| H2 | C22 | C21 | H29 | 30.1° | 149.4° |
| H2 | C22 | C21 | H30 | 148.6° | 90.5° |
| H2 | C22 | C23 | H31 | 147.6° | 145.0° |
| H3 | C16 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C24 | C23 | H31 | 145.5° | 0.1° |
| H10 | C24 | C23 | H31 | 5.6° | 145.0° |
| H11 | C25 | C26 | H12 | 175.2° | 60.0° |
| H11 | C25 | C23 | H31 | 83.4° | 90.7° |
| H11 | C25 | C26 | H37 | 57.5° | 180.0° |
| H12 | C26 | C27 | H13 | 58.8° | 60.1° |
| H12 | C26 | C27 | H14 | 178.9° | 60.0° |
| H12 | C26 | C27 | H15 | 61.2° | 180.0° |
| H12 | C26 | C25 | H36 | 67.3° | NaN° |
| H13 | C27 | H14 | H15 | 120.0° | 120.0° |
| H13 | C27 | C26 | H37 | 58.8° | 180.0° |
| H14 | C27 | C26 | H37 | 61.2° | 60.0° |
| H15 | C27 | C26 | H37 | 178.8° | 60.1° |
| H16 | N11 | C03 | H18 | 170.0° | 128.3° |
| H17 | C01 | C03 | H18 | 63.1° | 55.0° |
| H17 | C01 | O02 | H34 | 61.6° | 180.0° |
| H17 | C01 | SG | O2 | 166.1° | 65.0° |
| H17 | C01 | SG | O1 | 74.0° | 176.6° |
| H17 | C01 | SG | O3 | 166.1° | 46.6° |
| H18 | C03 | C04 | H19 | 61.6° | 173.5° |
| H18 | C03 | C04 | H20 | 179.6° | 66.5° |
| H19 | C04 | C05 | H21 | 172.6° | 62.4° |
| H20 | C04 | C05 | H21 | 68.7° | 177.6° |
| H21 | C05 | C09 | H24 | 146.3° | 147.8° |
| H21 | C05 | C09 | H25 | 25.5° | 24.1° |
| H22 | C08 | C09 | H24 | 145.1° | 26.3° |
| H22 | C08 | C09 | H25 | 24.2° | 97.4° |
| H22 | C08 | N07 | H32 | 75.9° | 44.0° |
| H23 | C08 | C09 | H24 | 23.6° | 148.2° |
| H23 | C08 | C09 | H25 | 97.3° | 24.5° |
| H23 | C08 | N07 | H32 | 45.6° | 78.0° |
| H26 | C13 | C14 | H27 | 177.7° | 171.9° |
| H26 | C13 | C14 | H28 | 63.5° | 68.1° |
| H26 | C13 | N18 | H33 | 117.8° | 147.8° |
| H31 | C23 | C25 | H36 | 159.1° | 149.3° |
| O2 | SG | O1 | O3 | 0.0° | 116.7° |
| O1 | SG | O2 | H35 | 90.0° | 63.9° |
| O3 | SG | O2 | H35 | 90.0° | 63.9° |
| H36 | C25 | C26 | H37 | 175.1° | 60.0° |
