QDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C08 | sing | 1.38Å | 1.45Å | |
| N04 | C08 | sing | 1.37Å | 1.49Å | |
| N04 | C05 | sing | 1.47Å | 1.50Å | |
| C08 | N03 | doub | 1.30Å | 1.18Å | |
| C05 | C04 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.48Å | |
| C04 | N02 | sing | 1.47Å | 1.47Å | |
| C04 | C09 | sing | 1.53Å | 1.55Å | |
| N03 | C06 | sing | 1.46Å | 1.36Å | |
| N02 | C03 | doub | 1.32Å | 1.24Å | |
| C09 | O03 | sing | 1.45Å | 1.41Å | |
| C06 | N01 | sing | 1.47Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.73Å | |
| C03 | N01 | sing | 1.38Å | 1.42Å | |
| C03 | N07 | sing | 1.37Å | 1.46Å | |
| N01 | C02 | sing | 1.46Å | 1.33Å | |
| O02 | C07 | sing | 1.43Å | 1.42Å | |
| N06 | C11 | sing | 1.46Å | 1.47Å | |
| N06 | C10 | sing | 1.35Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| O03 | C10 | sing | 1.35Å | 1.41Å | |
| C02 | C01 | sing | 1.55Å | 1.36Å | |
| C07 | C01 | sing | 1.56Å | 1.53Å | |
| C07 | O01 | sing | 1.43Å | 1.41Å | |
| C10 | O04 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| O05 | C17 | doub | 1.21Å | 1.19Å | |
| C16 | N08 | sing | 1.46Å | 1.47Å | |
| C17 | N08 | sing | 1.35Å | 1.47Å | |
| C17 | C18 | sing | 1.48Å | 1.55Å | |
| C18 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | C25 | sing | 1.47Å | 1.55Å | |
| C28 | C32 | doub | 1.36Å | 1.58Å | |
| C28 | C26 | sing | 1.41Å | 1.53Å | |
| C23 | C24 | sing | 1.48Å | 1.53Å | |
| C32 | C36 | sing | 1.41Å | 1.43Å | |
| C26 | C25 | doub | 1.41Å | 1.50Å | |
| C26 | C29 | sing | 1.42Å | 1.39Å | |
| C25 | C27 | sing | 1.46Å | 1.41Å | |
| O06 | C24 | doub | 1.21Å | 1.26Å | |
| C24 | O07 | sing | 1.35Å | 1.26Å | |
| C36 | O10 | doub | 1.22Å | 1.41Å | |
| C36 | C33 | sing | 1.40Å | 1.24Å | |
| C29 | C33 | doub | 1.38Å | 1.21Å | |
| C29 | O08 | sing | 1.35Å | 1.39Å | |
| C27 | C31 | sing | 1.40Å | 1.70Å | Aromatic |
| C27 | C30 | doub | 1.41Å | 1.39Å | Aromatic |
| C31 | C35 | doub | 1.36Å | 1.53Å | Aromatic |
| O08 | C30 | sing | 1.35Å | 1.31Å | |
| C30 | C34 | sing | 1.39Å | 1.22Å | Aromatic |
| C35 | C37 | sing | 1.40Å | 1.34Å | Aromatic |
| C34 | C37 | doub | 1.39Å | 1.23Å | Aromatic |
| C37 | O09 | sing | 1.36Å | 1.40Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | 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 | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.08Å | 1.08Å | |
| C35 | H30 | sing | 1.08Å | 1.08Å | |
| N04 | H31 | sing | 0.97Å | 1.00Å | |
| N05 | H32 | sing | 0.97Å | 1.00Å | |
| N05 | H33 | sing | 0.97Å | 1.00Å | |
| N06 | H34 | sing | 0.97Å | 1.00Å | |
| N07 | H35 | sing | 0.97Å | 1.00Å | |
| N07 | H36 | sing | 0.97Å | 1.00Å | |
| N08 | H37 | sing | 0.97Å | 1.00Å | |
| O01 | H38 | sing | 0.97Å | 0.95Å | |
| O02 | H39 | sing | 0.97Å | 0.95Å | |
| O07 | H40 | sing | 0.97Å | 0.95Å | |
| O09 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C08 | N04 | 118.7° | 122.9° |
| N05 | C08 | N03 | 126.1° | 122.9° |
| C08 | N05 | H32 | 120.0° | 120.0° |
| C08 | N05 | H33 | 120.0° | 120.0° |
| C08 | N04 | C05 | 100.5° | 108.2° |
| N04 | C08 | N03 | 115.2° | 114.2° |
| C08 | N04 | H31 | 129.8° | 125.9° |
| N04 | C05 | C04 | 106.1° | 110.3° |
| N04 | C05 | C06 | 103.6° | 103.2° |
| N04 | C05 | H11 | 110.8° | 111.5° |
| C05 | N04 | H31 | 129.8° | 125.9° |
| C08 | N03 | C06 | 112.5° | 109.7° |
| C04 | C05 | C06 | 113.8° | 110.5° |
| C05 | C04 | N02 | 118.0° | 112.2° |
| C05 | C04 | C09 | 104.4° | 108.9° |
| C05 | C04 | H10 | 108.1° | 108.9° |
| C04 | C05 | H11 | 111.0° | 110.6° |
| C05 | C06 | N03 | 108.2° | 104.7° |
| C05 | C06 | N01 | 117.5° | 109.0° |
| C05 | C06 | C07 | 142.8° | 113.3° |
| C06 | C05 | H11 | 111.2° | 110.6° |
| N02 | C04 | C09 | 110.1° | 108.9° |
| C04 | N02 | C03 | 126.4° | 117.9° |
| N02 | C04 | H10 | 108.3° | 108.9° |
| C04 | C09 | O03 | 109.4° | 109.5° |
| C09 | C04 | H10 | 107.4° | 108.9° |
| C04 | C09 | H12 | 109.5° | 109.4° |
| C04 | C09 | H13 | 109.5° | 109.5° |
| N03 | C06 | N01 | 83.3° | 110.7° |
| N03 | C06 | C07 | 93.6° | 111.9° |
| N02 | C03 | N01 | 120.1° | 112.8° |
| N02 | C03 | N07 | 122.4° | 123.6° |
| C09 | O03 | C10 | 113.1° | 117.0° |
| O03 | C09 | H12 | 109.5° | 109.5° |
| O03 | C09 | H13 | 109.5° | 109.5° |
| N01 | C06 | C07 | 94.3° | 107.3° |
| C06 | N01 | C03 | 120.6° | 121.3° |
| C06 | N01 | C02 | 115.3° | 109.2° |
| C06 | C07 | O02 | 107.5° | 110.9° |
| C06 | C07 | C01 | 100.5° | 102.1° |
| C06 | C07 | O01 | 110.0° | 110.8° |
| N01 | C03 | N07 | 117.5° | 123.6° |
| C03 | N01 | C02 | 124.1° | 129.4° |
| C03 | N07 | H35 | 120.0° | 120.0° |
| C03 | N07 | H36 | 120.0° | 120.0° |
| N01 | C02 | C01 | 110.2° | 105.6° |
| N01 | C02 | H8 | 109.3° | 110.2° |
| N01 | C02 | H9 | 109.3° | 110.3° |
| O02 | C07 | C01 | 113.2° | 110.9° |
| O02 | C07 | O01 | 115.0° | 110.9° |
| C07 | O02 | H39 | 109.5° | 114.0° |
| C11 | N06 | C10 | 120.9° | 120.0° |
| N06 | C11 | C12 | 111.0° | 109.4° |
| N06 | C11 | H14 | 109.1° | 109.5° |
| N06 | C11 | H15 | 109.1° | 109.5° |
| C11 | N06 | H34 | 119.6° | 120.0° |
| N06 | C10 | O03 | 119.6° | 120.0° |
| N06 | C10 | O04 | 120.5° | 120.0° |
| C10 | N06 | H34 | 119.5° | 120.0° |
| C11 | C12 | C13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.5° |
| C12 | C11 | H15 | 109.1° | 109.4° |
| C11 | C12 | H16 | 109.7° | 109.5° |
| C11 | C12 | H17 | 109.7° | 109.5° |
| O03 | C10 | O04 | 119.9° | 120.0° |
| C02 | C01 | C07 | 111.6° | 102.1° |
| C02 | C01 | H6 | 108.9° | 110.9° |
| C02 | C01 | H7 | 108.9° | 111.0° |
| C01 | C02 | H8 | 109.3° | 110.2° |
| C01 | C02 | H9 | 109.3° | 110.3° |
| C01 | C07 | O01 | 109.6° | 110.9° |
| C07 | C01 | H6 | 109.0° | 110.9° |
| C07 | C01 | H7 | 109.0° | 110.9° |
| C07 | O01 | H38 | 109.5° | 114.0° |
| C12 | C13 | C14 | 108.4° | 109.5° |
| C13 | C12 | H16 | 109.7° | 109.4° |
| C13 | C12 | H17 | 109.7° | 109.4° |
| C12 | C13 | H18 | 109.7° | 109.5° |
| C12 | C13 | H19 | 109.7° | 109.5° |
| C13 | C14 | C15 | 108.8° | 109.5° |
| C13 | C14 | H2 | 109.6° | 109.4° |
| C13 | C14 | H3 | 109.7° | 109.5° |
| C14 | C13 | H18 | 109.7° | 109.5° |
| C14 | C13 | H19 | 109.8° | 109.4° |
| C16 | C15 | C14 | 109.6° | 109.5° |
| C15 | C16 | N08 | 109.1° | 109.5° |
| C16 | C15 | H4 | 109.5° | 109.5° |
| C16 | C15 | H5 | 109.5° | 109.4° |
| C15 | C16 | H20 | 109.6° | 109.5° |
| C15 | C16 | H21 | 109.6° | 109.5° |
| C15 | C14 | H2 | 109.7° | 109.4° |
| C15 | C14 | H3 | 109.6° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.4° | 109.4° |
| O05 | C17 | N08 | 120.2° | 120.0° |
| O05 | C17 | C18 | 120.3° | 120.0° |
| C16 | N08 | C17 | 120.5° | 120.0° |
| N08 | C16 | H20 | 109.6° | 109.5° |
| N08 | C16 | H21 | 109.6° | 109.5° |
| C16 | N08 | H37 | 119.7° | 120.0° |
| N08 | C17 | C18 | 119.5° | 120.0° |
| C17 | N08 | H37 | 119.7° | 120.0° |
| C17 | C18 | C20 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C20 | C18 | C19 | 119.6° | 120.1° |
| C18 | C20 | C22 | 119.9° | 120.3° |
| C18 | C20 | H23 | 120.0° | 119.8° |
| C18 | C19 | C21 | 121.0° | 119.8° |
| C18 | C19 | H22 | 119.5° | 120.1° |
| C20 | C22 | C23 | 120.7° | 120.1° |
| C22 | C20 | H23 | 120.0° | 119.8° |
| C20 | C22 | H24 | 119.7° | 119.9° |
| C19 | C21 | C23 | 118.8° | 119.7° |
| C19 | C21 | C25 | 121.6° | 120.2° |
| C21 | C19 | H22 | 119.5° | 120.1° |
| C22 | C23 | C21 | 120.0° | 119.8° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C23 | C22 | H24 | 119.6° | 119.9° |
| C23 | C21 | C25 | 119.6° | 120.1° |
| C21 | C23 | C24 | 119.8° | 120.1° |
| C21 | C25 | C26 | 118.9° | 121.2° |
| C21 | C25 | C27 | 119.1° | 121.2° |
| C32 | C28 | C26 | 117.1° | 120.0° |
| C28 | C32 | C36 | 116.9° | 120.2° |
| C32 | C28 | H25 | 121.4° | 120.0° |
| C28 | C32 | H27 | 121.5° | 119.9° |
| C28 | C26 | C25 | 137.3° | 120.3° |
| C28 | C26 | C29 | 107.9° | 120.2° |
| C26 | C28 | H25 | 121.5° | 120.0° |
| C23 | C24 | O06 | 120.0° | 120.0° |
| C23 | C24 | O07 | 120.0° | 120.0° |
| C32 | C36 | O10 | 121.6° | 119.9° |
| C32 | C36 | C33 | 116.7° | 120.3° |
| C36 | C32 | H27 | 121.6° | 119.8° |
| C25 | C26 | C29 | 114.8° | 119.5° |
| C26 | C25 | C27 | 122.0° | 117.6° |
| C26 | C29 | C33 | 131.5° | 119.2° |
| C26 | C29 | O08 | 115.1° | 121.0° |
| C25 | C27 | C31 | 129.9° | 120.8° |
| C25 | C27 | C30 | 121.0° | 119.0° |
| O06 | C24 | O07 | 120.0° | 120.0° |
| C24 | O07 | H40 | 109.5° | 117.0° |
| O10 | C36 | C33 | 121.7° | 119.8° |
| C36 | C33 | C29 | 129.8° | 119.9° |
| C36 | C33 | H28 | 115.1° | 120.1° |
| C33 | C29 | O08 | 113.4° | 119.7° |
| C29 | C33 | H28 | 115.1° | 120.0° |
| C29 | O08 | C30 | 134.9° | 122.4° |
| C31 | C27 | C30 | 109.2° | 120.2° |
| C27 | C31 | C35 | 114.3° | 119.8° |
| C27 | C31 | H26 | 122.9° | 120.1° |
| C27 | C30 | O08 | 112.4° | 120.5° |
| C27 | C30 | C34 | 127.7° | 119.2° |
| C31 | C35 | C37 | 114.2° | 120.4° |
| C35 | C31 | H26 | 122.9° | 120.1° |
| C31 | C35 | H30 | 122.9° | 119.8° |
| O08 | C30 | C34 | 119.9° | 120.3° |
| C30 | C34 | C37 | 125.9° | 119.9° |
| C30 | C34 | H29 | 117.0° | 120.1° |
| C35 | C37 | C34 | 128.7° | 120.6° |
| C35 | C37 | O09 | 115.7° | 119.6° |
| C37 | C35 | H30 | 122.9° | 119.8° |
| C34 | C37 | O09 | 115.6° | 119.7° |
| C37 | C34 | H29 | 117.1° | 120.0° |
| C37 | O09 | H41 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.4° | 110.8° |
| H8 | C02 | H9 | 109.5° | 110.2° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.4° | 109.4° |
| H32 | N05 | H33 | 120.0° | 120.0° |
| H35 | N07 | H36 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C08 | N04 | N03 | 179.1° | 180.0° |
| N05 | C08 | N04 | C05 | 179.5° | 178.1° |
| N05 | C08 | N03 | C06 | 178.5° | 179.4° |
| N05 | C08 | N04 | H31 | 0.5° | 1.9° |
| C08 | N05 | H32 | H33 | 179.9° | 179.9° |
| C08 | N04 | C05 | H31 | 180.0° | 180.0° |
| C08 | N04 | C05 | C04 | 117.7° | 121.4° |
| C08 | N04 | C05 | C06 | 2.5° | 3.3° |
| N04 | C08 | N03 | C06 | 0.6° | 0.6° |
| C08 | N04 | C05 | H11 | 121.8° | 115.4° |
| N04 | C08 | N05 | H32 | 179.1° | 180.0° |
| N04 | C08 | N05 | H33 | 1.0° | 0.1° |
| C05 | N04 | C08 | N03 | 1.4° | 1.9° |
| N04 | C05 | C04 | C06 | 113.3° | 113.4° |
| N04 | C05 | C04 | H11 | 120.4° | 123.8° |
| N04 | C05 | C06 | H11 | 119.1° | 119.3° |
| N04 | C05 | C04 | N02 | 92.0° | 67.2° |
| N04 | C05 | C04 | C09 | 145.3° | 172.1° |
| N04 | C05 | C06 | N03 | 3.0° | 3.6° |
| N04 | C05 | C06 | N01 | 94.8° | 114.9° |
| N04 | C05 | C06 | C07 | 119.7° | 125.7° |
| N04 | C05 | C04 | H10 | 31.2° | 53.5° |
| C08 | N03 | C06 | C05 | 2.3° | 2.7° |
| C08 | N03 | C06 | N01 | 119.1° | 114.6° |
| C08 | N03 | C06 | C07 | 147.0° | 125.8° |
| N03 | C08 | N04 | H31 | 178.7° | 178.1° |
| N03 | C08 | N05 | H32 | 0.0° | 0.1° |
| N03 | C08 | N05 | H33 | 180.0° | 180.0° |
| C04 | C05 | C06 | H11 | 126.2° | 122.8° |
| C05 | C04 | N02 | C09 | 119.7° | 120.7° |
| C05 | C04 | N02 | H10 | 123.1° | 120.6° |
| C05 | C04 | C09 | H10 | 114.6° | 118.6° |
| C04 | C05 | C06 | N03 | 111.7° | 121.5° |
| C05 | C04 | N02 | C03 | 12.7° | 50.5° |
| C05 | C04 | C09 | O03 | 60.8° | 172.3° |
| C04 | C05 | C06 | N01 | 19.9° | 3.0° |
| C04 | C05 | C06 | C07 | 125.6° | 116.4° |
| C05 | C04 | C09 | H12 | 59.2° | 67.7° |
| C05 | C04 | C09 | H13 | 179.2° | 52.3° |
| C04 | C05 | N04 | H31 | 62.3° | 58.6° |
| C06 | C05 | C04 | N02 | 21.2° | 46.3° |
| C06 | C05 | C04 | C09 | 101.4° | 74.4° |
| C05 | C06 | N03 | N01 | 116.8° | 117.3° |
| C05 | C06 | N03 | C07 | 149.3° | 123.1° |
| C05 | C06 | N01 | C07 | 159.9° | 123.1° |
| C05 | C06 | N01 | C03 | 10.1° | 46.2° |
| C05 | C06 | N01 | C02 | 171.0° | 130.8° |
| C05 | C06 | C07 | O02 | 69.7° | 93.6° |
| C05 | C06 | C07 | C01 | 171.7° | 148.2° |
| C05 | C06 | C07 | O01 | 56.2° | 30.1° |
| C06 | C05 | C04 | H10 | 144.5° | 167.0° |
| C06 | C05 | N04 | H31 | 177.5° | 176.7° |
| N02 | C04 | C09 | H10 | 117.7° | 118.7° |
| N02 | C04 | C09 | O03 | 66.9° | 65.0° |
| C04 | N02 | C03 | N01 | 1.2° | 4.5° |
| C04 | N02 | C03 | N07 | 178.7° | 175.5° |
| N02 | C04 | C05 | H11 | 147.5° | 169.1° |
| N02 | C04 | C09 | H12 | 173.2° | 55.0° |
| N02 | C04 | C09 | H13 | 53.1° | 175.0° |
| C09 | C04 | N02 | C03 | 107.0° | 70.2° |
| C04 | C09 | O03 | H12 | 120.0° | 119.9° |
| C04 | C09 | O03 | H13 | 120.0° | 120.0° |
| C04 | C09 | O03 | C10 | 147.6° | 180.0° |
| C09 | C04 | C05 | H11 | 24.9° | 48.4° |
| C04 | C09 | H12 | H13 | 120.1° | 120.0° |
| N03 | C06 | N01 | C07 | 93.1° | 122.3° |
| N03 | C06 | N01 | C03 | 117.0° | 68.3° |
| N03 | C06 | N01 | C02 | 64.0° | 114.6° |
| N03 | C06 | C07 | O02 | 57.0° | 24.4° |
| N03 | C06 | C07 | C01 | 61.6° | 93.8° |
| N03 | C06 | C07 | O01 | 177.1° | 148.1° |
| N03 | C06 | C05 | H11 | 122.1° | 115.8° |
| N02 | C03 | N01 | C06 | 0.1° | 47.3° |
| N02 | C03 | N01 | N07 | 179.9° | 179.9° |
| N02 | C03 | N01 | C02 | 178.7° | 129.1° |
| C03 | N02 | C04 | H10 | 135.9° | 171.1° |
| N02 | C03 | N07 | H35 | 0.0° | 179.9° |
| N02 | C03 | N07 | H36 | 180.0° | 0.0° |
| C09 | O03 | C10 | N06 | 41.8° | 180.0° |
| C09 | O03 | C10 | O04 | 139.0° | 0.1° |
| O03 | C09 | C04 | H10 | 175.4° | 53.7° |
| O03 | C09 | H12 | H13 | 120.0° | 120.1° |
| C06 | N01 | C03 | C02 | 178.9° | 176.4° |
| C06 | N01 | C03 | N07 | 180.0° | 132.6° |
| N01 | C06 | C07 | O02 | 140.5° | 146.0° |
| C06 | N01 | C02 | C01 | 24.9° | 16.0° |
| N01 | C06 | C07 | C01 | 21.9° | 27.8° |
| N01 | C06 | C07 | O01 | 93.6° | 90.3° |
| C06 | N01 | C02 | H8 | 145.0° | 135.0° |
| C06 | N01 | C02 | H9 | 95.3° | 103.2° |
| N01 | C06 | C05 | H11 | 146.1° | 125.8° |
| C07 | C06 | N01 | C03 | 149.9° | 169.3° |
| C07 | C06 | N01 | C02 | 29.1° | 7.7° |
| C06 | C07 | O02 | C01 | 110.1° | 112.7° |
| C06 | C07 | O02 | O01 | 122.8° | 123.6° |
| C06 | C07 | C01 | C02 | 12.1° | 36.1° |
| C06 | C07 | C01 | O01 | 115.8° | 118.1° |
| C06 | C07 | C01 | H6 | 132.5° | 154.3° |
| C06 | C07 | C01 | H7 | 108.2° | 82.1° |
| C07 | C06 | C05 | H11 | 0.6° | 6.4° |
| C06 | C07 | O01 | H38 | 180.0° | 180.0° |
| C06 | C07 | O02 | H39 | 180.0° | 180.0° |
| C03 | N01 | C02 | C01 | 154.1° | 167.3° |
| C03 | N01 | C02 | H8 | 34.0° | 48.3° |
| C03 | N01 | C02 | H9 | 85.8° | 73.6° |
| N01 | C03 | N07 | H35 | 179.9° | 0.0° |
| N01 | C03 | N07 | H36 | 0.1° | 180.0° |
| N07 | C03 | N01 | C02 | 1.2° | 51.0° |
| C03 | N07 | H35 | H36 | 180.0° | 180.0° |
| N01 | C02 | C01 | H8 | 120.1° | 119.0° |
| N01 | C02 | C01 | H9 | 120.1° | 119.2° |
| N01 | C02 | C01 | C07 | 5.5° | 32.6° |
| N01 | C02 | C01 | H6 | 114.9° | 150.7° |
| N01 | C02 | C01 | H7 | 125.8° | 85.6° |
| N01 | C02 | H8 | H9 | 119.6° | 121.9° |
| O02 | C07 | C01 | C02 | 126.5° | 154.3° |
| O02 | C07 | C01 | O01 | 129.9° | 123.7° |
| O02 | C07 | C01 | H6 | 113.2° | 87.5° |
| O02 | C07 | C01 | H7 | 6.2° | 36.0° |
| O02 | C07 | O01 | H38 | 58.5° | 56.4° |
| C11 | N06 | C10 | H34 | 180.0° | 180.0° |
| N06 | C11 | C12 | H14 | 120.2° | 120.0° |
| N06 | C11 | C12 | H15 | 120.2° | 120.0° |
| C11 | N06 | C10 | O03 | 147.8° | 180.0° |
| C11 | N06 | C10 | O04 | 32.9° | 0.0° |
| N06 | C11 | C12 | C13 | 102.6° | 180.0° |
| N06 | C11 | H14 | H15 | 119.3° | 120.1° |
| N06 | C11 | C12 | H16 | 17.3° | 60.0° |
| N06 | C11 | C12 | H17 | 137.5° | 60.0° |
| C10 | N06 | C11 | C12 | 90.5° | 180.0° |
| N06 | C10 | O03 | O04 | 179.2° | 179.9° |
| C10 | N06 | C11 | H14 | 149.2° | 60.0° |
| C10 | N06 | C11 | H15 | 29.7° | 60.1° |
| C11 | C12 | C13 | H16 | 119.9° | 120.0° |
| C11 | C12 | C13 | H17 | 119.8° | 120.0° |
| C11 | C12 | C13 | C14 | 141.1° | 180.0° |
| C12 | C11 | H14 | H15 | 119.3° | 119.9° |
| C11 | C12 | H16 | H17 | 120.4° | 120.1° |
| C11 | C12 | C13 | H18 | 99.1° | 60.0° |
| C11 | C12 | C13 | H19 | 21.3° | 60.0° |
| C12 | C11 | N06 | H34 | 89.5° | 0.0° |
| C10 | O03 | C09 | H12 | 27.6° | 60.1° |
| C10 | O03 | C09 | H13 | 92.4° | 60.0° |
| O03 | C10 | N06 | H34 | 32.2° | 0.0° |
| C02 | C01 | C07 | H6 | 120.3° | 118.1° |
| C02 | C01 | C07 | H7 | 120.3° | 118.3° |
| C02 | C01 | C07 | O01 | 103.6° | 82.0° |
| C02 | C01 | H6 | H7 | 119.0° | 123.7° |
| C01 | C02 | H8 | H9 | 119.7° | 121.9° |
| C07 | C01 | H6 | H7 | 119.0° | 123.6° |
| C07 | C01 | C02 | H8 | 125.6° | 151.6° |
| C07 | C01 | C02 | H9 | 114.6° | 86.5° |
| C01 | C07 | O01 | H38 | 70.4° | 67.4° |
| C01 | C07 | O02 | H39 | 69.9° | 67.3° |
| O01 | C07 | C01 | H6 | 16.7° | 36.2° |
| O01 | C07 | C01 | H7 | 136.0° | 159.8° |
| O01 | C07 | O02 | H39 | 57.2° | 56.4° |
| O04 | C10 | N06 | H34 | 147.0° | 179.9° |
| C12 | C13 | C14 | H18 | 119.8° | 120.0° |
| C12 | C13 | C14 | H19 | 119.8° | 120.1° |
| C12 | C13 | C14 | C15 | 63.1° | 180.0° |
| C12 | C13 | C14 | H2 | 56.8° | 60.0° |
| C12 | C13 | C14 | H3 | 177.0° | 60.0° |
| C13 | C12 | C11 | H14 | 137.2° | 60.0° |
| C13 | C12 | C11 | H15 | 17.6° | 60.0° |
| C13 | C12 | H16 | H17 | 120.4° | 120.0° |
| C12 | C13 | H18 | H19 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 130.0° | 180.0° |
| C13 | C14 | C15 | H2 | 119.9° | 119.9° |
| C13 | C14 | C15 | H3 | 119.9° | 120.1° |
| C13 | C14 | H2 | H3 | 120.3° | 120.0° |
| C13 | C14 | C15 | H4 | 9.9° | 59.9° |
| C13 | C14 | C15 | H5 | 110.0° | 60.1° |
| C14 | C13 | C12 | H16 | 21.2° | 60.0° |
| C14 | C13 | C12 | H17 | 99.1° | 60.0° |
| C14 | C13 | H18 | H19 | 120.5° | 119.9° |
| C16 | C15 | C14 | H4 | 120.0° | 120.1° |
| C16 | C15 | C14 | H5 | 120.0° | 119.9° |
| C15 | C16 | N08 | H20 | 120.0° | 120.1° |
| C15 | C16 | N08 | H21 | 119.9° | 120.0° |
| C15 | C16 | N08 | C17 | 152.2° | 180.0° |
| C16 | C15 | C14 | H2 | 10.1° | 60.1° |
| C16 | C15 | C14 | H3 | 110.1° | 59.9° |
| C16 | C15 | H4 | H5 | 120.0° | 120.0° |
| C15 | C16 | H20 | H21 | 120.2° | 120.0° |
| C15 | C16 | N08 | H37 | 27.8° | 0.1° |
| C14 | C15 | C16 | N08 | 125.3° | 180.0° |
| C15 | C14 | H2 | H3 | 120.3° | 120.0° |
| C14 | C15 | H4 | H5 | 119.9° | 120.0° |
| C15 | C14 | C13 | H18 | 177.1° | 60.0° |
| C15 | C14 | C13 | H19 | 56.8° | 59.9° |
| C14 | C15 | C16 | H20 | 114.8° | 59.9° |
| C14 | C15 | C16 | H21 | 5.4° | 60.0° |
| O05 | C17 | N08 | C16 | 0.2° | 0.0° |
| O05 | C17 | N08 | C18 | 179.7° | 179.9° |
| O05 | C17 | C18 | C20 | 110.2° | 180.0° |
| O05 | C17 | C18 | C19 | 69.9° | 0.4° |
| O05 | C17 | N08 | H37 | 179.9° | 179.9° |
| C16 | N08 | C17 | H37 | 180.0° | 179.9° |
| C16 | N08 | C17 | C18 | 179.9° | 179.9° |
| N08 | C16 | C15 | H4 | 114.6° | 59.9° |
| N08 | C16 | C15 | H5 | 5.3° | 60.0° |
| N08 | C16 | H20 | H21 | 120.2° | 120.0° |
| N08 | C17 | C18 | C20 | 69.5° | 0.1° |
| N08 | C17 | C18 | C19 | 110.4° | 179.7° |
| C17 | N08 | C16 | H20 | 32.2° | 60.0° |
| C17 | N08 | C16 | H21 | 87.9° | 60.0° |
| C17 | C18 | C20 | C19 | 179.9° | 179.6° |
| C17 | C18 | C20 | C22 | 179.9° | 179.9° |
| C17 | C18 | C19 | C21 | 179.8° | 179.9° |
| C17 | C18 | C19 | H22 | 0.1° | 0.1° |
| C17 | C18 | C20 | H23 | 0.1° | 0.1° |
| C18 | C17 | N08 | H37 | 0.1° | 0.0° |
| C18 | C20 | C22 | H23 | 180.0° | 180.0° |
| C20 | C18 | C19 | C21 | 0.0° | 0.3° |
| C18 | C20 | C22 | C23 | 0.0° | 0.0° |
| C20 | C18 | C19 | H22 | 180.0° | 179.8° |
| C18 | C20 | C22 | H24 | 180.0° | 180.0° |
| C19 | C18 | C20 | C22 | 0.0° | 0.3° |
| C18 | C19 | C21 | H22 | 180.0° | 179.9° |
| C18 | C19 | C21 | C23 | 0.1° | 0.0° |
| C18 | C19 | C21 | C25 | 180.0° | 180.0° |
| C19 | C18 | C20 | H23 | 179.9° | 179.7° |
| C20 | C22 | C23 | H24 | 180.0° | 180.0° |
| C20 | C22 | C23 | C21 | 0.1° | 0.3° |
| C20 | C22 | C23 | C24 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 0.1° | 0.3° |
| C19 | C21 | C23 | C25 | 179.9° | 180.0° |
| C19 | C21 | C23 | C24 | 180.0° | 180.0° |
| C19 | C21 | C25 | C26 | 115.2° | 105.3° |
| C19 | C21 | C25 | C27 | 65.1° | 75.0° |
| C22 | C23 | C21 | C24 | 179.9° | 179.7° |
| C22 | C23 | C21 | C25 | 180.0° | 179.7° |
| C22 | C23 | C24 | O06 | 77.0° | 179.7° |
| C22 | C23 | C24 | O07 | 103.1° | 0.2° |
| C23 | C22 | C20 | H23 | 180.0° | 180.0° |
| C23 | C21 | C25 | C26 | 64.7° | 74.7° |
| C23 | C21 | C25 | C27 | 115.0° | 105.0° |
| C21 | C23 | C24 | O06 | 103.1° | 0.0° |
| C21 | C23 | C24 | O07 | 76.8° | 180.0° |
| C23 | C21 | C19 | H22 | 179.9° | 180.0° |
| C21 | C23 | C22 | H24 | 179.9° | 179.7° |
| C21 | C25 | C26 | C28 | 0.2° | 0.0° |
| C25 | C21 | C23 | C24 | 0.1° | 0.0° |
| C21 | C25 | C26 | C27 | 179.6° | 179.7° |
| C21 | C25 | C26 | C29 | 179.7° | 180.0° |
| C21 | C25 | C27 | C31 | 0.3° | 0.0° |
| C21 | C25 | C27 | C30 | 179.8° | 180.0° |
| C25 | C21 | C19 | H22 | 0.0° | 0.0° |
| C32 | C28 | C26 | H25 | 180.0° | 180.0° |
| C28 | C32 | C36 | H27 | 180.0° | 179.9° |
| C32 | C28 | C26 | C25 | 180.0° | 180.0° |
| C32 | C28 | C26 | C29 | 0.1° | 0.0° |
| C28 | C32 | C36 | O10 | 180.0° | 180.0° |
| C28 | C32 | C36 | C33 | 0.0° | 0.1° |
| C26 | C28 | C32 | C36 | 0.0° | 0.1° |
| C28 | C26 | C25 | C29 | 179.9° | 180.0° |
| C28 | C26 | C25 | C27 | 179.9° | 179.7° |
| C28 | C26 | C29 | C33 | 0.1° | 0.0° |
| C28 | C26 | C29 | O08 | 180.0° | 180.0° |
| C26 | C28 | C32 | H27 | 180.0° | 180.0° |
| C23 | C24 | O06 | O07 | 179.9° | 180.0° |
| C24 | C23 | C22 | H24 | 0.0° | 0.1° |
| C23 | C24 | O07 | H40 | 179.9° | 180.0° |
| C32 | C36 | O10 | C33 | 180.0° | 180.0° |
| C32 | C36 | C33 | C29 | 0.1° | 0.0° |
| C36 | C32 | C28 | H25 | 180.0° | 179.9° |
| C32 | C36 | C33 | H28 | 179.9° | 179.9° |
| C25 | C26 | C29 | C33 | 179.9° | 180.0° |
| C25 | C26 | C29 | O08 | 0.0° | 0.0° |
| C26 | C25 | C27 | C31 | 180.0° | 179.7° |
| C26 | C25 | C27 | C30 | 0.2° | 0.3° |
| C25 | C26 | C28 | H25 | 0.0° | 0.0° |
| C29 | C26 | C25 | C27 | 0.1° | 0.3° |
| C26 | C29 | C33 | C36 | 0.1° | 0.0° |
| C26 | C29 | C33 | O08 | 179.9° | 179.9° |
| C26 | C29 | O08 | C30 | 0.0° | 0.3° |
| C29 | C26 | C28 | H25 | 179.9° | 180.0° |
| C26 | C29 | C33 | H28 | 179.9° | 180.0° |
| C25 | C27 | C31 | C30 | 179.9° | 179.9° |
| C25 | C27 | C31 | C35 | 179.9° | 180.0° |
| C25 | C27 | C30 | O08 | 0.2° | 0.0° |
| C25 | C27 | C30 | C34 | 179.9° | 180.0° |
| C25 | C27 | C31 | H26 | 0.2° | 0.1° |
| O06 | C24 | O07 | H40 | 0.0° | 0.0° |
| O10 | C36 | C33 | C29 | 180.0° | 180.0° |
| O10 | C36 | C32 | H27 | 0.0° | 0.1° |
| O10 | C36 | C33 | H28 | 0.0° | 0.0° |
| C36 | C33 | C29 | H28 | 180.0° | 179.9° |
| C36 | C33 | C29 | O08 | 180.0° | 180.0° |
| C33 | C36 | C32 | H27 | 180.0° | 180.0° |
| C33 | C29 | O08 | C30 | 180.0° | 179.7° |
| C29 | O08 | C30 | C27 | 0.0° | 0.3° |
| C29 | O08 | C30 | C34 | 180.0° | 179.7° |
| O08 | C29 | C33 | H28 | 0.0° | 0.1° |
| C27 | C31 | C35 | H26 | 180.0° | 179.9° |
| C31 | C27 | C30 | O08 | 180.0° | 180.0° |
| C31 | C27 | C30 | C34 | 0.0° | 0.1° |
| C27 | C31 | C35 | C37 | 0.0° | 0.0° |
| C27 | C31 | C35 | H30 | 180.0° | 180.0° |
| C30 | C27 | C31 | C35 | 0.0° | 0.1° |
| C27 | C30 | O08 | C34 | 179.9° | 180.0° |
| C27 | C30 | C34 | C37 | 0.1° | 0.0° |
| C30 | C27 | C31 | H26 | 180.0° | 180.0° |
| C27 | C30 | C34 | H29 | 180.0° | 179.9° |
| C31 | C35 | C37 | H30 | 180.0° | 179.9° |
| C31 | C35 | C37 | C34 | 0.0° | 0.1° |
| C31 | C35 | C37 | O09 | 180.0° | 179.9° |
| O08 | C30 | C34 | C37 | 180.0° | 180.0° |
| O08 | C30 | C34 | H29 | 0.0° | 0.1° |
| C30 | C34 | C37 | C35 | 0.0° | 0.1° |
| C30 | C34 | C37 | H29 | 180.0° | 179.9° |
| C30 | C34 | C37 | O09 | 180.0° | 180.0° |
| C35 | C37 | C34 | O09 | 180.0° | 179.9° |
| C37 | C35 | C31 | H26 | 180.0° | 179.9° |
| C35 | C37 | C34 | H29 | 180.0° | 180.0° |
| C35 | C37 | O09 | H41 | 180.0° | 90.0° |
| C34 | C37 | C35 | H30 | 180.0° | 180.0° |
| C34 | C37 | O09 | H41 | 0.0° | 89.9° |
| O09 | C37 | C34 | H29 | 0.0° | 0.1° |
| O09 | C37 | C35 | H30 | 0.0° | 0.0° |
| H2 | C14 | C15 | H4 | 110.0° | 60.0° |
| H2 | C14 | C15 | H5 | 130.1° | NaN° |
| H2 | C14 | C13 | H18 | 63.0° | 180.0° |
| H2 | C14 | C13 | H19 | 176.7° | 60.0° |
| H3 | C14 | C15 | H4 | 129.8° | 180.0° |
| H3 | C14 | C15 | H5 | 9.9° | 60.0° |
| H3 | C14 | C13 | H18 | 57.2° | 60.1° |
| H3 | C14 | C13 | H19 | 63.1° | 180.0° |
| H4 | C15 | C16 | H20 | 5.3° | 180.0° |
| H4 | C15 | C16 | H21 | 125.4° | 60.1° |
| H5 | C15 | C16 | H20 | 125.2° | 60.0° |
| H5 | C15 | C16 | H21 | 114.7° | 179.9° |
| H6 | C01 | C02 | H8 | 5.2° | 90.3° |
| H6 | C01 | C02 | H9 | 125.0° | 31.6° |
| H7 | C01 | C02 | H8 | 114.1° | 33.3° |
| H7 | C01 | C02 | H9 | 5.7° | 155.2° |
| H10 | C04 | C05 | H11 | 89.2° | 70.3° |
| H10 | C04 | C09 | H12 | 55.4° | 173.7° |
| H10 | C04 | C09 | H13 | 64.6° | 66.3° |
| H11 | C05 | N04 | H31 | 58.2° | 64.6° |
| H14 | C11 | C12 | H16 | 102.9° | 60.0° |
| H14 | C11 | C12 | H17 | 17.3° | 179.9° |
| H14 | C11 | N06 | H34 | 30.8° | 120.0° |
| H15 | C11 | C12 | H16 | 137.5° | 180.0° |
| H15 | C11 | C12 | H17 | 102.2° | 59.9° |
| H15 | C11 | N06 | H34 | 150.3° | 119.9° |
| H16 | C12 | C13 | H18 | 141.0° | 60.0° |
| H16 | C12 | C13 | H19 | 98.6° | 180.0° |
| H17 | C12 | C13 | H18 | 20.7° | 180.0° |
| H17 | C12 | C13 | H19 | 141.1° | 60.0° |
| H20 | C16 | N08 | H37 | 147.8° | 120.0° |
| H21 | C16 | N08 | H37 | 92.1° | 120.1° |
| H23 | C20 | C22 | H24 | 0.0° | 0.1° |
| H25 | C28 | C32 | H27 | 0.1° | 0.0° |
| H26 | C31 | C35 | H30 | 0.1° | 0.0° |
