ITX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.48Å | |
| C24 | C22 | sing | 1.53Å | 1.51Å | |
| O10 | C06 | doub | 1.21Å | 1.18Å | |
| C23 | C22 | sing | 1.53Å | 1.58Å | |
| C23 | C25 | sing | 1.51Å | 1.52Å | |
| C06 | N07 | sing | 1.34Å | 1.40Å | |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C32 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| C21 | O20 | sing | 1.45Å | 1.44Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| O33 | C19 | doub | 1.21Å | 1.21Å | |
| C31 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C09 | sing | 1.55Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C19 | sing | 1.35Å | 1.40Å | |
| C19 | N18 | sing | 1.35Å | 1.37Å | |
| C08 | C09 | sing | 1.55Å | 1.55Å | |
| C28 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.39Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.58Å | |
| C30 | O29 | sing | 1.43Å | 1.42Å | |
| N18 | C13 | sing | 1.47Å | 1.49Å | |
| SG | C01 | sing | 1.81Å | 1.80Å | |
| C13 | C12 | sing | 1.51Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N11 | C03 | sing | 1.47Å | 1.46Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C03 | C01 | sing | 1.53Å | 1.52Å | |
| C12 | O34 | doub | 1.21Å | 1.19Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.08Å | 1.08Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| N07 | H34 | sing | 0.97Å | 1.00Å | |
| N11 | H35 | sing | 0.97Å | 1.00Å | |
| N18 | H36 | sing | 0.97Å | 1.00Å | |
| O02 | H37 | sing | 0.97Å | 0.95Å | |
| SG | O2 | sing | 1.52Å | 33.72Å | |
| SG | O3 | doub | 1.42Å | 33.72Å | |
| SG | O1 | doub | 1.42Å | 1.80Å | |
| O2 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C22 | 63.5° | 60.0° |
| C24 | C23 | C22 | 59.0° | 60.0° |
| C24 | C23 | C25 | 125.6° | 117.5° |
| C24 | C23 | H24 | 110.9° | 117.5° |
| C23 | C24 | H25 | 119.4° | 117.6° |
| C23 | C24 | H26 | 119.4° | 117.5° |
| C24 | C22 | C23 | 57.5° | 60.0° |
| C24 | C22 | C21 | 125.5° | 117.5° |
| C24 | C22 | H23 | 113.9° | 117.5° |
| C22 | C24 | H25 | 119.4° | 117.5° |
| C22 | C24 | H26 | 119.4° | 117.5° |
| O10 | C06 | N07 | 126.3° | 124.9° |
| O10 | C06 | C05 | 126.0° | 125.0° |
| C22 | C23 | C25 | 131.8° | 117.6° |
| C23 | C22 | C21 | 122.6° | 117.5° |
| C23 | C22 | H23 | 112.8° | 117.5° |
| C22 | C23 | H24 | 109.7° | 117.5° |
| C23 | C25 | C32 | 128.4° | 119.9° |
| C23 | C25 | C26 | 117.8° | 119.9° |
| C25 | C23 | H24 | 110.5° | 115.6° |
| N07 | C06 | C05 | 107.7° | 110.1° |
| C06 | N07 | C08 | 115.1° | 111.4° |
| C06 | N07 | H34 | 122.5° | 124.3° |
| C06 | C05 | C04 | 114.1° | 110.5° |
| C06 | C05 | C09 | 104.1° | 104.2° |
| C06 | C05 | H6 | 107.7° | 110.6° |
| C22 | C21 | O20 | 116.0° | 109.5° |
| C22 | C21 | H21 | 107.8° | 109.5° |
| C22 | C21 | H22 | 107.8° | 109.5° |
| C21 | C22 | H23 | 113.3° | 115.5° |
| C25 | C32 | C31 | 123.6° | 120.0° |
| C32 | C25 | C26 | 113.8° | 120.1° |
| C25 | C32 | H33 | 118.2° | 120.0° |
| C32 | C31 | C28 | 121.4° | 119.9° |
| C32 | C31 | H32 | 119.3° | 120.0° |
| C31 | C32 | H33 | 118.2° | 120.0° |
| N07 | C08 | C09 | 103.6° | 105.4° |
| N07 | C08 | H7 | 110.9° | 110.2° |
| N07 | C08 | H8 | 110.9° | 110.3° |
| C08 | N07 | H34 | 122.4° | 124.3° |
| C21 | O20 | C19 | 117.6° | 117.0° |
| O20 | C21 | H21 | 107.8° | 109.5° |
| O20 | C21 | H22 | 107.8° | 109.4° |
| C25 | C26 | C27 | 123.9° | 120.0° |
| C25 | C26 | H27 | 118.1° | 120.0° |
| O33 | C19 | O20 | 121.1° | 120.0° |
| O33 | C19 | N18 | 120.8° | 120.0° |
| C31 | C28 | C27 | 115.9° | 119.9° |
| C31 | C28 | O29 | 122.8° | 120.1° |
| C28 | C31 | H32 | 119.3° | 120.1° |
| C04 | C05 | C09 | 114.8° | 110.5° |
| C05 | C04 | C03 | 114.7° | 109.4° |
| C05 | C04 | H4 | 108.2° | 109.5° |
| C05 | C04 | H5 | 108.1° | 109.5° |
| C04 | C05 | H6 | 108.0° | 110.5° |
| C05 | C09 | C08 | 107.4° | 101.8° |
| C09 | C05 | H6 | 107.7° | 110.5° |
| C05 | C09 | H9 | 110.0° | 110.9° |
| C05 | C09 | H10 | 110.0° | 111.0° |
| C26 | C27 | C28 | 121.3° | 120.0° |
| C27 | C26 | H27 | 118.0° | 120.0° |
| C26 | C27 | H28 | 119.4° | 120.0° |
| O20 | C19 | N18 | 118.1° | 120.0° |
| C19 | N18 | C13 | 121.9° | 119.9° |
| C19 | N18 | H36 | 119.1° | 120.0° |
| C09 | C08 | H7 | 110.9° | 110.2° |
| C09 | C08 | H8 | 110.9° | 110.2° |
| C08 | C09 | H9 | 110.0° | 111.0° |
| C08 | C09 | H10 | 109.9° | 110.9° |
| C27 | C28 | O29 | 121.3° | 120.0° |
| C28 | C27 | H28 | 119.3° | 120.0° |
| C28 | O29 | C30 | 121.2° | 117.0° |
| C17 | C15 | C14 | 113.8° | 109.5° |
| C17 | C15 | C16 | 110.2° | 109.5° |
| C17 | C15 | H14 | 107.2° | 109.5° |
| C15 | C17 | H18 | 109.5° | 109.5° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| C15 | C17 | H20 | 109.5° | 109.5° |
| C04 | C03 | N11 | 108.6° | 109.4° |
| C04 | C03 | C01 | 111.4° | 109.4° |
| C04 | C03 | H3 | 107.9° | 109.5° |
| C03 | C04 | H4 | 108.1° | 109.5° |
| C03 | C04 | H5 | 108.2° | 109.4° |
| O29 | C30 | H29 | 109.5° | 109.5° |
| O29 | C30 | H30 | 109.5° | 109.5° |
| O29 | C30 | H31 | 109.5° | 109.5° |
| N18 | C13 | C12 | 108.5° | 109.4° |
| N18 | C13 | C14 | 111.0° | 109.5° |
| N18 | C13 | H11 | 110.5° | 109.5° |
| C13 | N18 | H36 | 119.0° | 120.1° |
| SG | C01 | C03 | 108.4° | 109.5° |
| SG | C01 | O02 | 107.9° | 109.5° |
| SG | C01 | H2 | 108.2° | 109.5° |
| C01 | SG | O2 | 135.7° | 104.5° |
| C01 | SG | O3 | 135.7° | 110.5° |
| C01 | SG | O1 | 101.7° | 110.6° |
| C12 | C13 | C14 | 107.2° | 109.5° |
| C13 | C12 | N11 | 116.7° | 120.0° |
| C13 | C12 | O34 | 120.1° | 120.1° |
| C12 | C13 | H11 | 109.4° | 109.5° |
| C13 | C14 | C15 | 114.0° | 109.5° |
| C14 | C13 | H11 | 110.1° | 109.5° |
| C13 | C14 | H12 | 108.4° | 109.5° |
| C13 | C14 | H13 | 108.4° | 109.5° |
| C03 | N11 | C12 | 122.8° | 120.0° |
| N11 | C03 | C01 | 110.9° | 109.5° |
| N11 | C03 | H3 | 109.4° | 109.5° |
| C03 | N11 | H35 | 118.6° | 119.9° |
| N11 | C12 | O34 | 123.2° | 120.0° |
| C12 | N11 | H35 | 118.6° | 120.1° |
| C14 | C15 | C16 | 111.0° | 109.5° |
| C15 | C14 | H12 | 108.3° | 109.4° |
| C15 | C14 | H13 | 108.3° | 109.5° |
| C14 | C15 | H14 | 107.4° | 109.5° |
| C16 | C15 | H14 | 106.9° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H17 | 109.4° | 109.5° |
| C03 | C01 | O02 | 107.2° | 109.4° |
| C03 | C01 | H2 | 111.5° | 109.5° |
| C01 | C03 | H3 | 108.5° | 109.5° |
| O02 | C01 | H2 | 113.5° | 109.5° |
| C01 | O02 | H37 | 109.5° | 114.0° |
| H4 | C04 | H5 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 110.3° |
| H9 | C09 | H10 | 109.5° | 110.9° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.4° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H25 | C24 | H26 | 109.5° | 115.5° |
| H29 | C30 | H30 | 109.5° | 109.5° |
| H29 | C30 | H31 | 109.5° | 109.4° |
| H30 | C30 | H31 | 109.5° | 109.4° |
| O2 | SG | O3 | NaN° | 104.2° |
| O2 | SG | O1 | 83.1° | 104.3° |
| SG | O2 | H1 | 90.0° | 114.0° |
| O3 | SG | O1 | 83.1° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C22 | H25 | 110.4° | 107.6° |
| C23 | C24 | C22 | H26 | 110.5° | 107.5° |
| C24 | C23 | C22 | C25 | 111.9° | 107.5° |
| C24 | C23 | C22 | H24 | 103.1° | 107.5° |
| C24 | C23 | C25 | H24 | 137.4° | 145.6° |
| C23 | C24 | C22 | C21 | 109.3° | 107.5° |
| C24 | C23 | C25 | C32 | 6.8° | 8.4° |
| C24 | C23 | C25 | C26 | 176.0° | 171.4° |
| C23 | C24 | C22 | H23 | 102.7° | 107.5° |
| C23 | C24 | H25 | H26 | 142.9° | 145.7° |
| C24 | C22 | C21 | H23 | 148.1° | 145.7° |
| C24 | C22 | C21 | O20 | 125.8° | 116.3° |
| C24 | C22 | C21 | H21 | 113.2° | 3.7° |
| C24 | C22 | C21 | H22 | 4.8° | 123.7° |
| C22 | C24 | H25 | H26 | 142.8° | 145.6° |
| O10 | C06 | N07 | C05 | 178.4° | 179.9° |
| O10 | C06 | N07 | C08 | 179.2° | 179.5° |
| O10 | C06 | C05 | C04 | 46.5° | 45.1° |
| O10 | C06 | C05 | C09 | 172.3° | 163.8° |
| O10 | C06 | C05 | H6 | 73.5° | 77.5° |
| O10 | C06 | N07 | H34 | 0.8° | 0.4° |
| C22 | C23 | C25 | H24 | 144.7° | 145.7° |
| C23 | C22 | C21 | H23 | 141.0° | 145.6° |
| C22 | C23 | C25 | C32 | 71.1° | 60.2° |
| C23 | C22 | C21 | O20 | 54.9° | 175.0° |
| C22 | C23 | C25 | C26 | 106.1° | 120.0° |
| C23 | C22 | C21 | H21 | 175.8° | 64.9° |
| C23 | C22 | C21 | H22 | 66.1° | 55.0° |
| C25 | C23 | C22 | C21 | 133.9° | 145.0° |
| C23 | C25 | C32 | C26 | 177.3° | 179.8° |
| C23 | C25 | C32 | C31 | 178.9° | 179.7° |
| C23 | C25 | C26 | C27 | 178.7° | 180.0° |
| C25 | C23 | C22 | H23 | 7.3° | 0.1° |
| C25 | C23 | C24 | H25 | 11.4° | 145.0° |
| C25 | C23 | C24 | H26 | 127.8° | 0.0° |
| C23 | C25 | C26 | H27 | 1.3° | 0.0° |
| C23 | C25 | C32 | H33 | 1.1° | 0.0° |
| C06 | N07 | C08 | H34 | 180.0° | 180.0° |
| N07 | C06 | C05 | C04 | 135.2° | 134.9° |
| N07 | C06 | C05 | C09 | 9.3° | 16.3° |
| C06 | N07 | C08 | C09 | 7.9° | 17.0° |
| N07 | C06 | C05 | H6 | 104.9° | 102.4° |
| C06 | N07 | C08 | H7 | 111.2° | 136.0° |
| C06 | N07 | C08 | H8 | 127.0° | 102.0° |
| C05 | C06 | N07 | C08 | 0.9° | 0.4° |
| C06 | C05 | C04 | C09 | 120.1° | 114.8° |
| C06 | C05 | C04 | H6 | 119.8° | 122.7° |
| C06 | C05 | C09 | H6 | 114.2° | 118.8° |
| C06 | C05 | C09 | C08 | 13.9° | 24.8° |
| C06 | C05 | C04 | C03 | 175.8° | 179.2° |
| C06 | C05 | C04 | H4 | 63.5° | 59.3° |
| C06 | C05 | C04 | H5 | 55.0° | 60.8° |
| C06 | C05 | C09 | H9 | 105.7° | 93.3° |
| C06 | C05 | C09 | H10 | 133.6° | 142.9° |
| C05 | C06 | N07 | H34 | 179.1° | 179.6° |
| C22 | C21 | O20 | H21 | 120.9° | 120.0° |
| C22 | C21 | O20 | H22 | 121.0° | 120.1° |
| C22 | C21 | O20 | C19 | 165.0° | 179.9° |
| C22 | C21 | H21 | H22 | 117.0° | 120.0° |
| C21 | C22 | C23 | H24 | 11.0° | 0.1° |
| C21 | C22 | C24 | H25 | 140.2° | 0.1° |
| C21 | C22 | C24 | H26 | 1.1° | 145.0° |
| C25 | C32 | C31 | H33 | 180.0° | 179.7° |
| C25 | C32 | C31 | C28 | 0.9° | 0.5° |
| C32 | C25 | C26 | C27 | 1.1° | 0.3° |
| C32 | C25 | C23 | H24 | 144.2° | 154.0° |
| C32 | C25 | C26 | H27 | 178.9° | 179.8° |
| C25 | C32 | C31 | H32 | 179.1° | 179.7° |
| C31 | C32 | C25 | C26 | 1.5° | 0.5° |
| C32 | C31 | C28 | H32 | 180.0° | 179.8° |
| C32 | C31 | C28 | C27 | 0.3° | 0.2° |
| C32 | C31 | C28 | O29 | 179.1° | 179.7° |
| N07 | C08 | C09 | C05 | 13.4° | 25.4° |
| N07 | C08 | C09 | H7 | 119.1° | 119.0° |
| N07 | C08 | C09 | H8 | 119.1° | 119.1° |
| N07 | C08 | H7 | H8 | 122.7° | 122.1° |
| N07 | C08 | C09 | H9 | 106.3° | 92.7° |
| N07 | C08 | C09 | H10 | 133.1° | 143.5° |
| C21 | O20 | C19 | O33 | 8.9° | 0.0° |
| C21 | O20 | C19 | N18 | 171.3° | 180.0° |
| O20 | C21 | H21 | H22 | 117.0° | 119.9° |
| O20 | C21 | C22 | H23 | 86.1° | 29.4° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C23 | H24 | 38.6° | 25.7° |
| C25 | C26 | C27 | H28 | 180.0° | 180.0° |
| C26 | C25 | C32 | H33 | 178.4° | 179.7° |
| O33 | C19 | O20 | N18 | 179.7° | 180.0° |
| O33 | C19 | N18 | C13 | 13.1° | 0.0° |
| O33 | C19 | N18 | H36 | 166.9° | 180.0° |
| C31 | C28 | C27 | C26 | 0.7° | 0.0° |
| C31 | C28 | C27 | O29 | 178.8° | 180.0° |
| C31 | C28 | O29 | C30 | 120.9° | 0.0° |
| C31 | C28 | C27 | H28 | 179.3° | 180.0° |
| C28 | C31 | C32 | H33 | 179.1° | 179.7° |
| C04 | C05 | C09 | H6 | 120.3° | 122.6° |
| C04 | C05 | C09 | C08 | 139.4° | 143.4° |
| C05 | C04 | C03 | H4 | 120.8° | 120.0° |
| C05 | C04 | C03 | H5 | 120.8° | 120.0° |
| C05 | C04 | C03 | N11 | 62.2° | 62.6° |
| C05 | C04 | C03 | C01 | 175.3° | 177.4° |
| C05 | C04 | C03 | H3 | 56.3° | 57.5° |
| C05 | C04 | H4 | H5 | 117.6° | 120.1° |
| C04 | C05 | C09 | H9 | 19.7° | 25.3° |
| C04 | C05 | C09 | H10 | 100.9° | 98.5° |
| C05 | C09 | C08 | H9 | 119.7° | 118.1° |
| C05 | C09 | C08 | H10 | 119.7° | 118.1° |
| C09 | C05 | C04 | C03 | 64.2° | 66.0° |
| C09 | C05 | C04 | H4 | 56.6° | 174.1° |
| C09 | C05 | C04 | H5 | 175.0° | 54.0° |
| C05 | C09 | C08 | H7 | 105.7° | 144.4° |
| C05 | C09 | C08 | H8 | 132.5° | 93.7° |
| C05 | C09 | H9 | H10 | 121.0° | 123.8° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C26 | C27 | C28 | O29 | 179.5° | 180.0° |
| O20 | C19 | N18 | C13 | 166.6° | 180.0° |
| C19 | O20 | C21 | H21 | 74.1° | 59.9° |
| C19 | O20 | C21 | H22 | 44.0° | 60.0° |
| O20 | C19 | N18 | H36 | 13.4° | 0.0° |
| C19 | N18 | C13 | H36 | 180.0° | 179.9° |
| C19 | N18 | C13 | C12 | 61.2° | 155.0° |
| C19 | N18 | C13 | C14 | 178.8° | 85.0° |
| C19 | N18 | C13 | H11 | 58.8° | 35.0° |
| C08 | C09 | C05 | H6 | 100.2° | 94.0° |
| C09 | C08 | H7 | H8 | 122.7° | 121.9° |
| C08 | C09 | H9 | H10 | 120.9° | 123.8° |
| C09 | C08 | N07 | H34 | 172.1° | 163.0° |
| C27 | C28 | O29 | C30 | 60.3° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C27 | C28 | C31 | H32 | 179.7° | 180.0° |
| O29 | C28 | C27 | H28 | 0.5° | 0.0° |
| C28 | O29 | C30 | H29 | 180.0° | 60.0° |
| C28 | O29 | C30 | H30 | 60.0° | 60.0° |
| C28 | O29 | C30 | H31 | 60.0° | 180.0° |
| O29 | C28 | C31 | H32 | 0.9° | 0.0° |
| C17 | C15 | C14 | C13 | 66.0° | 65.0° |
| C17 | C15 | C14 | C16 | 125.0° | 120.0° |
| C17 | C15 | C14 | H14 | 118.5° | 120.0° |
| C17 | C15 | C16 | H14 | 116.2° | 120.0° |
| C17 | C15 | C14 | H12 | 173.4° | 175.0° |
| C17 | C15 | C14 | H13 | 54.7° | 55.0° |
| C17 | C15 | C16 | H15 | 180.0° | 60.0° |
| C17 | C15 | C16 | H16 | 60.0° | 60.0° |
| C17 | C15 | C16 | H17 | 60.0° | 180.0° |
| C15 | C17 | H18 | H19 | 120.0° | 120.0° |
| C15 | C17 | H18 | H20 | 120.0° | 120.0° |
| C15 | C17 | H19 | H20 | 120.0° | 120.1° |
| C04 | C03 | C01 | SG | 65.0° | 177.7° |
| C04 | C03 | N11 | C01 | 122.8° | 120.0° |
| C04 | C03 | N11 | H3 | 117.5° | 120.0° |
| C04 | C03 | N11 | C12 | 124.7° | 63.2° |
| C04 | C03 | C01 | H3 | 118.6° | 120.0° |
| C04 | C03 | C01 | O02 | 178.8° | 57.8° |
| C04 | C03 | C01 | H2 | 53.9° | 62.2° |
| C03 | C04 | H4 | H5 | 117.6° | 120.0° |
| C03 | C04 | C05 | H6 | 56.0° | 56.6° |
| C04 | C03 | N11 | H35 | 55.3° | 116.9° |
| O29 | C30 | H29 | H30 | 120.0° | 120.1° |
| O29 | C30 | H29 | H31 | 120.0° | 120.0° |
| O29 | C30 | H30 | H31 | 120.0° | 120.0° |
| N18 | C13 | C12 | C14 | 120.0° | 120.0° |
| N18 | C13 | C12 | H11 | 120.6° | 120.0° |
| N18 | C13 | C14 | H11 | 122.6° | 120.0° |
| N18 | C13 | C12 | N11 | 128.3° | 180.0° |
| N18 | C13 | C14 | C15 | 63.5° | 65.0° |
| N18 | C13 | C12 | O34 | 51.9° | 0.0° |
| N18 | C13 | C14 | H12 | 57.2° | 54.9° |
| N18 | C13 | C14 | H13 | 175.9° | 175.0° |
| SG | C01 | C03 | N11 | 56.2° | 62.3° |
| SG | C01 | C03 | O02 | 116.2° | 120.0° |
| SG | C01 | C03 | H2 | 119.0° | 120.0° |
| SG | C01 | O02 | H2 | 119.9° | 120.0° |
| SG | C01 | C03 | H3 | 176.4° | 57.8° |
| SG | C01 | O02 | H37 | 180.0° | 179.9° |
| C01 | SG | O2 | O3 | 90.0° | 116.1° |
| C01 | SG | O2 | O1 | 99.7° | 116.1° |
| C01 | SG | O3 | O1 | 99.7° | 131.5° |
| C01 | SG | O2 | H1 | 90.0° | 180.0° |
| C12 | C13 | C14 | H11 | 119.0° | 120.1° |
| C13 | C12 | N11 | C03 | 180.0° | 174.9° |
| C13 | C12 | N11 | O34 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 178.1° | 175.0° |
| C12 | C13 | C14 | H12 | 61.2° | 65.0° |
| C12 | C13 | C14 | H13 | 57.5° | 55.0° |
| C13 | C12 | N11 | H35 | 0.0° | 5.1° |
| C12 | C13 | N18 | H36 | 118.8° | 25.0° |
| C14 | C13 | C12 | N11 | 111.7° | 60.0° |
| C13 | C14 | C15 | H12 | 120.7° | 120.0° |
| C13 | C14 | C15 | H13 | 120.7° | 120.0° |
| C13 | C14 | C15 | C16 | 169.0° | 175.0° |
| C14 | C13 | C12 | O34 | 68.1° | 119.9° |
| C13 | C14 | H12 | H13 | 118.0° | 120.1° |
| C13 | C14 | C15 | H14 | 52.6° | 55.1° |
| C14 | C13 | N18 | H36 | 1.2° | 94.9° |
| C03 | N11 | C12 | H35 | 180.0° | 180.0° |
| N11 | C03 | C01 | H3 | 120.2° | 120.1° |
| C03 | N11 | C12 | O34 | 0.1° | 5.1° |
| N11 | C03 | C01 | O02 | 60.0° | 177.7° |
| N11 | C03 | C01 | H2 | 175.1° | 57.7° |
| N11 | C03 | C04 | H4 | 177.1° | 57.4° |
| N11 | C03 | C04 | H5 | 58.6° | 177.4° |
| C12 | N11 | C03 | C01 | 112.4° | 56.8° |
| C12 | N11 | C03 | H3 | 7.2° | 176.8° |
| N11 | C12 | C13 | H11 | 7.6° | 60.0° |
| C14 | C15 | C16 | H14 | 116.8° | 120.0° |
| C15 | C14 | C13 | H11 | 59.1° | 55.0° |
| C15 | C14 | H12 | H13 | 117.9° | 120.0° |
| C14 | C15 | C16 | H15 | 53.0° | 60.0° |
| C14 | C15 | C16 | H16 | 67.0° | 180.0° |
| C14 | C15 | C16 | H17 | 173.0° | 60.0° |
| C14 | C15 | C17 | H18 | 180.0° | 60.0° |
| C14 | C15 | C17 | H19 | 60.0° | 180.0° |
| C14 | C15 | C17 | H20 | 60.0° | 60.0° |
| C16 | C15 | C14 | H12 | 48.3° | 55.0° |
| C16 | C15 | C14 | H13 | 70.3° | 65.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C16 | C15 | C17 | H18 | 54.6° | 180.0° |
| C16 | C15 | C17 | H19 | 65.4° | 60.0° |
| C16 | C15 | C17 | H20 | 174.6° | 60.0° |
| C03 | C01 | O02 | H2 | 123.6° | 120.0° |
| C01 | C03 | C04 | H4 | 54.6° | 62.6° |
| C01 | C03 | C04 | H5 | 63.9° | 57.4° |
| C01 | C03 | N11 | H35 | 67.6° | 123.2° |
| C03 | C01 | O02 | H37 | 63.5° | 60.1° |
| C03 | C01 | SG | O2 | 77.8° | 60.1° |
| C03 | C01 | SG | O3 | 77.8° | 51.5° |
| C03 | C01 | SG | O1 | 170.0° | 171.7° |
| O34 | C12 | C13 | H11 | 172.5° | 120.0° |
| O34 | C12 | N11 | H35 | 179.9° | 174.9° |
| O02 | C01 | C03 | H3 | 60.2° | 62.2° |
| O02 | C01 | SG | O2 | 166.4° | 180.0° |
| O02 | C01 | SG | O3 | 166.4° | 68.5° |
| O02 | C01 | SG | O1 | 74.3° | 68.3° |
| H2 | C01 | C03 | H3 | 64.7° | 177.8° |
| H2 | C01 | O02 | H37 | 60.1° | 59.9° |
| H2 | C01 | SG | O2 | 43.2° | 59.9° |
| H2 | C01 | SG | O3 | 43.2° | 171.5° |
| H2 | C01 | SG | O1 | 48.9° | 51.7° |
| H3 | C03 | C04 | H4 | 64.4° | 177.4° |
| H3 | C03 | C04 | H5 | 177.1° | 62.6° |
| H3 | C03 | N11 | H35 | 172.8° | 3.2° |
| H4 | C04 | C05 | H6 | 176.8° | 63.4° |
| H5 | C04 | C05 | H6 | 64.8° | 176.5° |
| H6 | C05 | C09 | H9 | 140.1° | 147.9° |
| H6 | C05 | C09 | H10 | 19.4° | 24.1° |
| H7 | C08 | C09 | H9 | 134.6° | 26.3° |
| H7 | C08 | C09 | H10 | 14.0° | 97.5° |
| H7 | C08 | N07 | H34 | 68.8° | 44.1° |
| H8 | C08 | C09 | H9 | 12.8° | 148.3° |
| H8 | C08 | C09 | H10 | 107.9° | 24.5° |
| H8 | C08 | N07 | H34 | 53.0° | 78.0° |
| H11 | C13 | C14 | H12 | 179.8° | 174.9° |
| H11 | C13 | C14 | H13 | 61.5° | 65.0° |
| H11 | C13 | N18 | H36 | 121.2° | 145.0° |
| H12 | C14 | C15 | H14 | 68.1° | 64.9° |
| H13 | C14 | C15 | H14 | 173.2° | 175.1° |
| H14 | C15 | C16 | H15 | 63.8° | 180.0° |
| H14 | C15 | C16 | H16 | 176.2° | 60.0° |
| H14 | C15 | C16 | H17 | 56.2° | 60.0° |
| H14 | C15 | C17 | H18 | 61.4° | 60.0° |
| H14 | C15 | C17 | H19 | 178.6° | 60.0° |
| H14 | C15 | C17 | H20 | 58.6° | 180.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H18 | C17 | H19 | H20 | 120.0° | 119.9° |
| H21 | C21 | C22 | H23 | 34.9° | 149.5° |
| H22 | C21 | C22 | H23 | 152.9° | 90.6° |
| H23 | C22 | C23 | H24 | 152.2° | 145.0° |
| H23 | C22 | C24 | H25 | 7.7° | 145.0° |
| H23 | C22 | C24 | H26 | 146.8° | 0.0° |
| H24 | C23 | C24 | H25 | 148.6° | 0.0° |
| H24 | C23 | C24 | H26 | 9.4° | 145.0° |
| H27 | C26 | C27 | H28 | 0.0° | 0.0° |
| H29 | C30 | H30 | H31 | 120.0° | 119.9° |
| H32 | C31 | C32 | H33 | 0.9° | 0.0° |
| O2 | SG | O3 | O1 | 90.0° | 116.8° |
| O3 | SG | O2 | H1 | 90.0° | 63.9° |
| O1 | SG | O2 | H1 | 90.0° | 63.9° |
