A1EHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C04 | sing | 1.33Å | 1.35Å | Aromatic |
| C01 | N02 | sing | 1.33Å | 1.35Å | Aromatic |
| C01 | N03 | sing | 1.38Å | 1.28Å | |
| N02 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C05 | sing | 1.51Å | 1.51Å | |
| C04 | N04 | sing | 1.39Å | 1.28Å | |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | O06 | sing | 1.36Å | 1.36Å | |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O01 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | O07 | sing | 1.36Å | 1.36Å | |
| O01 | C12 | sing | 1.43Å | 1.40Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N05 | sing | 1.47Å | 1.45Å | |
| N05 | C14 | sing | 1.35Å | 1.37Å | |
| C14 | O02 | doub | 1.21Å | 1.21Å | |
| C14 | C32 | sing | 1.48Å | 1.37Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N06 | sing | 1.39Å | 1.28Å | |
| C16 | C17 | sing | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O03 | sing | 1.35Å | 1.37Å | |
| C21 | C22 | doub | 1.41Å | 1.37Å | |
| C21 | C28 | sing | 1.47Å | 1.36Å | |
| C22 | C23 | sing | 1.46Å | 1.46Å | |
| C22 | C24 | sing | 1.41Å | 1.46Å | |
| C23 | O03 | sing | 1.35Å | 1.38Å | |
| C23 | C27 | doub | 1.36Å | 1.34Å | |
| C24 | C25 | doub | 1.35Å | 1.35Å | |
| C25 | C26 | sing | 1.46Å | 1.50Å | |
| C26 | C27 | sing | 1.41Å | 1.50Å | |
| C26 | N07 | doub | 1.33Å | 1.30Å | |
| C28 | C29 | doub | 1.41Å | 1.41Å | Aromatic |
| C28 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.48Å | 1.37Å | |
| C29 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C30 | O04 | sing | 1.35Å | 1.25Å | |
| C30 | O05 | doub | 1.21Å | 1.25Å | |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| N06 | C35 | sing | 1.47Å | 1.47Å | |
| N06 | C36 | sing | 1.46Å | 1.47Å | |
| N07 | C37 | sing | 1.46Å | 1.50Å | |
| N07 | C38 | sing | 1.47Å | 1.50Å | |
| O06 | C39 | sing | 1.43Å | 1.41Å | |
| O07 | C40 | sing | 1.43Å | 1.40Å | |
| C02 | H01 | sing | 1.08Å | 1.08Å | |
| C05 | H06 | sing | 1.09Å | 1.10Å | |
| C05 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H09 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.08Å | 1.08Å | |
| C34 | H23 | sing | 1.08Å | 1.08Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| N03 | H02 | sing | 0.97Å | 1.00Å | |
| N04 | H05 | sing | 0.97Å | 1.00Å | |
| N04 | H04 | sing | 0.97Å | 1.00Å | |
| N05 | H14 | sing | 0.97Å | 1.00Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C04 | 116.2° | 120.6° |
| N01 | C01 | N02 | 124.7° | 121.7° |
| N01 | C01 | N03 | 116.8° | 119.2° |
| N01 | C04 | C03 | 124.6° | 119.0° |
| N01 | C04 | N04 | 116.0° | 120.5° |
| N02 | C01 | N03 | 118.5° | 119.1° |
| C01 | N02 | C02 | 116.9° | 120.9° |
| C01 | N03 | H03 | 109.5° | 120.0° |
| C01 | N03 | H02 | 109.5° | 119.9° |
| N02 | C02 | C03 | 123.3° | 119.3° |
| N02 | C02 | H01 | 118.4° | 120.3° |
| C02 | C03 | C04 | 114.3° | 118.5° |
| C02 | C03 | C05 | 124.5° | 120.8° |
| C03 | C02 | H01 | 118.3° | 120.4° |
| C04 | C03 | C05 | 121.2° | 120.7° |
| C03 | C04 | N04 | 119.4° | 120.5° |
| C03 | C05 | C06 | 115.3° | 109.5° |
| C03 | C05 | H06 | 108.0° | 109.4° |
| C03 | C05 | H07 | 108.0° | 109.5° |
| C04 | N04 | H05 | 109.5° | 120.0° |
| C04 | N04 | H04 | 109.5° | 120.0° |
| C05 | C06 | C07 | 116.4° | 119.9° |
| C05 | C06 | C11 | 123.5° | 119.9° |
| C06 | C05 | H06 | 108.0° | 109.5° |
| C06 | C05 | H07 | 108.0° | 109.5° |
| C07 | C06 | C11 | 120.1° | 120.2° |
| C06 | C07 | C08 | 119.7° | 120.1° |
| C06 | C07 | H08 | 120.2° | 120.0° |
| C06 | C11 | C10 | 119.4° | 120.1° |
| C06 | C11 | H09 | 120.3° | 119.9° |
| C07 | C08 | C09 | 120.4° | 119.9° |
| C07 | C08 | O06 | 122.6° | 120.0° |
| C08 | C07 | H08 | 120.2° | 119.9° |
| C09 | C08 | O06 | 117.0° | 120.1° |
| C08 | C09 | C10 | 120.8° | 119.9° |
| C08 | C09 | O01 | 117.9° | 120.1° |
| C08 | O06 | C39 | 114.2° | 117.0° |
| C10 | C09 | O01 | 121.3° | 120.1° |
| C09 | C10 | C11 | 119.6° | 119.9° |
| C09 | C10 | O07 | 116.6° | 120.0° |
| C09 | O01 | C12 | 113.2° | 117.0° |
| C11 | C10 | O07 | 123.8° | 120.1° |
| C10 | C11 | H09 | 120.3° | 119.9° |
| C10 | O07 | C40 | 114.8° | 117.0° |
| O01 | C12 | C13 | 110.2° | 109.5° |
| O01 | C12 | H11 | 109.3° | 109.5° |
| O01 | C12 | H10 | 109.3° | 109.5° |
| C12 | C13 | N05 | 106.9° | 109.4° |
| C13 | C12 | H11 | 109.3° | 109.4° |
| C13 | C12 | H10 | 109.3° | 109.5° |
| C12 | C13 | H12 | 110.1° | 109.5° |
| C12 | C13 | H13 | 110.1° | 109.5° |
| C13 | N05 | C14 | 119.8° | 120.0° |
| N05 | C13 | H12 | 110.1° | 109.5° |
| N05 | C13 | H13 | 110.1° | 109.4° |
| C13 | N05 | H14 | 120.1° | 120.0° |
| N05 | C14 | O02 | 118.3° | 120.0° |
| N05 | C14 | C32 | 120.9° | 120.0° |
| C14 | N05 | H14 | 120.1° | 120.0° |
| O02 | C14 | C32 | 120.7° | 120.0° |
| C14 | C32 | C31 | 119.8° | 119.9° |
| C14 | C32 | C33 | 121.7° | 119.9° |
| C16 | C15 | C20 | 119.1° | 120.5° |
| C16 | C15 | N06 | 121.5° | 119.7° |
| C15 | C16 | C17 | 120.5° | 120.3° |
| C15 | C16 | H15 | 119.8° | 119.9° |
| C20 | C15 | N06 | 119.4° | 119.8° |
| C15 | C20 | C19 | 120.3° | 120.0° |
| C15 | C20 | H17 | 119.9° | 120.0° |
| C15 | N06 | C35 | 120.4° | 120.0° |
| C15 | N06 | C36 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C17 | C16 | H15 | 119.8° | 119.9° |
| C16 | C17 | H16 | 119.6° | 120.0° |
| C17 | C18 | C19 | 117.7° | 120.1° |
| C17 | C18 | C21 | 123.4° | 120.4° |
| C18 | C17 | H16 | 119.6° | 120.0° |
| C19 | C18 | C21 | 118.9° | 119.5° |
| C18 | C19 | C20 | 121.7° | 119.2° |
| C18 | C19 | O03 | 122.8° | 121.0° |
| C18 | C21 | C22 | 117.6° | 117.7° |
| C18 | C21 | C28 | 121.1° | 121.2° |
| C20 | C19 | O03 | 115.5° | 119.8° |
| C19 | C20 | H17 | 119.9° | 120.0° |
| C19 | O03 | C23 | 119.5° | 122.4° |
| C22 | C21 | C28 | 121.3° | 121.1° |
| C21 | C22 | C23 | 120.9° | 119.0° |
| C21 | C22 | C24 | 122.2° | 120.6° |
| C21 | C28 | C29 | 124.4° | 120.1° |
| C21 | C28 | C31 | 117.4° | 120.2° |
| C23 | C22 | C24 | 116.9° | 120.4° |
| C22 | C23 | O03 | 120.3° | 120.4° |
| C22 | C23 | C27 | 121.5° | 119.5° |
| C22 | C24 | C25 | 121.9° | 120.0° |
| C22 | C24 | H18 | 119.0° | 120.0° |
| O03 | C23 | C27 | 118.2° | 120.1° |
| C23 | C27 | C26 | 123.8° | 120.0° |
| C23 | C27 | H20 | 118.1° | 120.0° |
| C24 | C25 | C26 | 122.9° | 120.0° |
| C25 | C24 | H18 | 119.0° | 120.0° |
| C24 | C25 | H19 | 118.5° | 120.0° |
| C25 | C26 | C27 | 112.9° | 120.2° |
| C25 | C26 | N07 | 123.8° | 119.9° |
| C26 | C25 | H19 | 118.5° | 120.0° |
| C27 | C26 | N07 | 123.3° | 120.0° |
| C26 | C27 | H20 | 118.1° | 120.0° |
| C26 | N07 | C37 | 119.9° | 120.1° |
| C26 | N07 | C38 | 120.0° | 120.0° |
| C29 | C28 | C31 | 118.1° | 119.7° |
| C28 | C29 | C30 | 123.1° | 120.1° |
| C28 | C29 | C34 | 119.1° | 119.9° |
| C28 | C31 | C32 | 122.8° | 119.8° |
| C28 | C31 | H21 | 118.6° | 120.1° |
| C30 | C29 | C34 | 117.8° | 120.0° |
| C29 | C30 | O04 | 120.0° | 120.0° |
| C29 | C30 | O05 | 121.5° | 120.0° |
| C29 | C34 | C33 | 121.7° | 120.1° |
| C29 | C34 | H23 | 119.1° | 119.9° |
| O04 | C30 | O05 | 118.5° | 120.0° |
| C30 | O04 | H1 | 109.5° | 117.0° |
| C31 | C32 | C33 | 118.5° | 120.2° |
| C32 | C31 | H21 | 118.6° | 120.1° |
| C32 | C33 | C34 | 119.7° | 120.3° |
| C32 | C33 | H22 | 120.1° | 119.8° |
| C34 | C33 | H22 | 120.2° | 119.9° |
| C33 | C34 | H23 | 119.2° | 119.9° |
| C35 | N06 | C36 | 119.5° | 120.0° |
| N06 | C35 | H24 | 109.5° | 109.5° |
| N06 | C35 | H25 | 109.4° | 109.5° |
| N06 | C35 | H26 | 109.5° | 109.5° |
| N06 | C36 | H29 | 109.5° | 109.5° |
| N06 | C36 | H28 | 109.5° | 109.5° |
| N06 | C36 | H27 | 109.5° | 109.5° |
| C37 | N07 | C38 | 120.0° | 120.0° |
| N07 | C37 | H30 | 109.5° | 109.5° |
| N07 | C37 | H32 | 109.5° | 109.5° |
| N07 | C37 | H31 | 109.5° | 109.4° |
| N07 | C38 | H33 | 109.5° | 109.5° |
| N07 | C38 | H34 | 109.4° | 109.5° |
| N07 | C38 | H35 | 109.5° | 109.5° |
| O06 | C39 | H36 | 109.5° | 109.4° |
| O06 | C39 | H38 | 109.5° | 109.4° |
| O06 | C39 | H37 | 109.5° | 109.5° |
| O07 | C40 | H40 | 109.5° | 109.4° |
| O07 | C40 | H39 | 109.5° | 109.5° |
| O07 | C40 | H41 | 109.5° | 109.5° |
| H06 | C05 | H07 | 109.5° | 109.4° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H24 | C35 | H25 | 109.5° | 109.5° |
| H24 | C35 | H26 | 109.4° | 109.5° |
| H25 | C35 | H26 | 109.5° | 109.4° |
| H29 | C36 | H28 | 109.4° | 109.4° |
| H29 | C36 | H27 | 109.5° | 109.4° |
| H28 | C36 | H27 | 109.5° | 109.5° |
| H30 | C37 | H32 | 109.5° | 109.5° |
| H30 | C37 | H31 | 109.5° | 109.4° |
| H32 | C37 | H31 | 109.5° | 109.5° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H33 | C38 | H35 | 109.4° | 109.5° |
| H34 | C38 | H35 | 109.5° | 109.5° |
| H36 | C39 | H38 | 109.5° | 109.5° |
| H36 | C39 | H37 | 109.4° | 109.5° |
| H38 | C39 | H37 | 109.5° | 109.5° |
| H40 | C40 | H39 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.5° |
| H39 | C40 | H41 | 109.4° | 109.5° |
| H03 | N03 | H02 | 109.5° | 120.0° |
| H05 | N04 | H04 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C01 | N02 | N03 | 178.6° | 179.8° |
| N01 | C01 | N02 | C02 | 0.6° | 0.2° |
| C01 | N01 | C04 | C03 | 2.1° | 0.6° |
| C01 | N01 | C04 | N04 | 179.3° | 179.8° |
| N01 | C01 | N03 | H03 | 0.0° | 179.8° |
| N01 | C01 | N03 | H02 | 120.0° | 0.2° |
| C04 | N01 | C01 | N02 | 1.2° | 0.1° |
| C04 | N01 | C01 | N03 | 179.8° | 179.7° |
| N01 | C04 | C03 | C02 | 2.2° | 0.8° |
| N01 | C04 | C03 | N04 | 178.6° | 179.2° |
| N01 | C04 | C03 | C05 | 177.7° | 179.3° |
| N01 | C04 | N04 | H05 | 0.0° | 179.2° |
| N01 | C04 | N04 | H04 | 120.0° | 0.8° |
| C01 | N02 | C02 | C03 | 0.7° | 0.0° |
| C01 | N02 | C02 | H01 | 179.3° | 179.5° |
| N02 | C01 | N03 | H03 | 178.7° | 0.0° |
| N02 | C01 | N03 | H02 | 58.7° | 180.0° |
| N03 | C01 | N02 | C02 | 179.1° | 180.0° |
| C01 | N03 | H03 | H02 | 120.0° | 180.0° |
| N02 | C02 | C03 | H01 | 180.0° | 179.5° |
| N02 | C02 | C03 | C04 | 1.4° | 0.5° |
| N02 | C02 | C03 | C05 | 178.4° | 179.5° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | N04 | 179.2° | 180.0° |
| C02 | C03 | C05 | C06 | 1.3° | 95.0° |
| C02 | C03 | C05 | H06 | 119.6° | 25.0° |
| C02 | C03 | C05 | H07 | 122.1° | 145.0° |
| C04 | C03 | C05 | C06 | 178.9° | 85.0° |
| C04 | C03 | C02 | H01 | 178.5° | 180.0° |
| C04 | C03 | C05 | H06 | 60.3° | 155.0° |
| C04 | C03 | C05 | H07 | 58.1° | 35.1° |
| C03 | C04 | N04 | H05 | 178.7° | 0.0° |
| C03 | C04 | N04 | H04 | 61.3° | 180.0° |
| C05 | C03 | C04 | N04 | 0.9° | 0.0° |
| C03 | C05 | C06 | H06 | 120.8° | 120.0° |
| C03 | C05 | C06 | H07 | 120.8° | 120.1° |
| C03 | C05 | C06 | C07 | 105.8° | 89.9° |
| C03 | C05 | C06 | C11 | 74.9° | 90.3° |
| C05 | C03 | C02 | H01 | 1.6° | 0.0° |
| C03 | C05 | H06 | H07 | 117.4° | 120.0° |
| C04 | N04 | H05 | H04 | 120.0° | 180.0° |
| C05 | C06 | C07 | C11 | 179.3° | 179.8° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| C05 | C06 | C11 | C10 | 179.7° | 179.7° |
| C06 | C05 | H06 | H07 | 117.4° | 120.0° |
| C05 | C06 | C07 | H08 | 0.3° | 0.1° |
| C05 | C06 | C11 | H09 | 0.3° | 0.0° |
| C06 | C07 | C08 | H08 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C06 | C07 | C08 | O06 | 179.9° | 179.9° |
| C07 | C06 | C11 | C10 | 0.5° | 0.5° |
| C07 | C06 | C05 | H06 | 133.4° | 30.0° |
| C07 | C06 | C05 | H07 | 15.1° | 150.0° |
| C07 | C06 | C11 | H09 | 179.5° | 179.7° |
| C11 | C06 | C07 | C08 | 0.4° | 0.2° |
| C06 | C11 | C10 | C09 | 0.4° | 0.5° |
| C06 | C11 | C10 | H09 | 180.0° | 179.8° |
| C06 | C11 | C10 | O07 | 178.9° | 179.8° |
| C11 | C06 | C05 | H06 | 45.9° | 149.7° |
| C11 | C06 | C05 | H07 | 164.2° | 29.8° |
| C11 | C06 | C07 | H08 | 179.6° | 179.7° |
| C07 | C08 | C09 | O06 | 179.5° | 179.9° |
| C07 | C08 | C09 | C10 | 1.3° | 0.1° |
| C07 | C08 | C09 | O01 | 179.1° | 180.0° |
| C07 | C08 | O06 | C39 | 0.1° | 0.1° |
| C08 | C09 | C10 | O01 | 177.7° | 180.0° |
| C08 | C09 | C10 | C11 | 1.2° | 0.2° |
| C08 | C09 | C10 | O07 | 179.9° | 179.9° |
| C08 | C09 | O01 | C12 | 96.8° | 89.9° |
| C09 | C08 | O06 | C39 | 179.6° | 179.9° |
| C09 | C08 | C07 | H08 | 179.6° | 180.0° |
| O06 | C08 | C09 | C10 | 179.2° | 179.9° |
| O06 | C08 | C09 | O01 | 1.4° | 0.1° |
| O06 | C08 | C07 | H08 | 0.1° | 0.1° |
| C08 | O06 | C39 | H36 | 180.0° | 60.0° |
| C08 | O06 | C39 | H38 | 60.0° | 60.0° |
| C08 | O06 | C39 | H37 | 60.0° | 180.0° |
| C09 | C10 | C11 | O07 | 178.6° | 179.7° |
| C10 | C09 | O01 | C12 | 85.4° | 90.0° |
| C09 | C10 | O07 | C40 | 171.4° | 180.0° |
| C09 | C10 | C11 | H09 | 179.7° | 179.7° |
| O01 | C09 | C10 | C11 | 178.9° | 179.8° |
| O01 | C09 | C10 | O07 | 2.4° | 0.0° |
| C09 | O01 | C12 | C13 | 179.1° | 180.0° |
| C09 | O01 | C12 | H11 | 60.7° | 60.0° |
| C09 | O01 | C12 | H10 | 59.0° | 60.0° |
| C11 | C10 | O07 | C40 | 10.0° | 0.3° |
| O07 | C10 | C11 | H09 | 1.1° | 0.0° |
| C10 | O07 | C40 | H40 | 180.0° | 180.0° |
| C10 | O07 | C40 | H39 | 60.0° | 60.0° |
| C10 | O07 | C40 | H41 | 60.0° | 60.0° |
| O01 | C12 | C13 | H11 | 120.1° | 120.0° |
| O01 | C12 | C13 | H10 | 120.1° | 120.0° |
| O01 | C12 | C13 | N05 | 178.6° | 65.0° |
| O01 | C12 | H11 | H10 | 119.7° | 120.0° |
| O01 | C12 | C13 | H12 | 59.0° | 175.0° |
| O01 | C12 | C13 | H13 | 61.8° | 54.9° |
| C12 | C13 | N05 | H12 | 119.6° | 120.0° |
| C12 | C13 | N05 | H13 | 119.6° | 120.0° |
| C12 | C13 | N05 | C14 | 100.0° | 180.0° |
| C13 | C12 | H11 | H10 | 119.7° | 120.0° |
| C12 | C13 | H12 | H13 | 121.2° | 120.1° |
| C12 | C13 | N05 | H14 | 80.0° | 0.0° |
| C13 | N05 | C14 | H14 | 180.0° | 179.9° |
| C13 | N05 | C14 | O02 | 0.4° | 0.1° |
| C13 | N05 | C14 | C32 | 178.7° | 180.0° |
| N05 | C13 | C12 | H11 | 61.3° | 175.0° |
| N05 | C13 | C12 | H10 | 58.5° | 55.0° |
| N05 | C13 | H12 | H13 | 121.2° | 120.0° |
| N05 | C14 | O02 | C32 | 178.3° | 180.0° |
| N05 | C14 | C32 | C31 | 177.3° | 179.9° |
| N05 | C14 | C32 | C33 | 3.9° | 0.0° |
| C14 | N05 | C13 | H12 | 19.6° | 60.1° |
| C14 | N05 | C13 | H13 | 140.5° | 60.0° |
| O02 | C14 | C32 | C31 | 4.4° | 0.0° |
| O02 | C14 | C32 | C33 | 174.4° | 180.0° |
| O02 | C14 | N05 | H14 | 179.6° | 180.0° |
| C14 | C32 | C31 | C28 | 178.7° | 179.9° |
| C14 | C32 | C31 | C33 | 178.9° | 180.0° |
| C14 | C32 | C33 | C34 | 179.3° | 179.8° |
| C14 | C32 | C31 | H21 | 1.3° | 0.1° |
| C14 | C32 | C33 | H22 | 0.7° | 0.0° |
| C32 | C14 | N05 | H14 | 1.3° | 0.0° |
| C16 | C15 | C20 | N06 | 179.1° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C16 | C15 | N06 | C35 | 7.8° | 0.0° |
| C16 | C15 | N06 | C36 | 172.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C20 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C20 | C19 | C18 | 0.3° | 0.0° |
| C15 | C20 | C19 | H17 | 180.0° | 180.0° |
| C15 | C20 | C19 | O03 | 179.2° | 180.0° |
| C20 | C15 | N06 | C35 | 171.3° | 179.8° |
| C20 | C15 | N06 | C36 | 8.1° | 0.3° |
| C20 | C15 | C16 | H15 | 179.7° | 180.0° |
| N06 | C15 | C16 | C17 | 179.4° | 179.8° |
| N06 | C15 | C20 | C19 | 179.3° | 179.7° |
| C15 | N06 | C35 | C36 | 179.4° | 180.0° |
| N06 | C15 | C16 | H15 | 0.6° | 0.3° |
| N06 | C15 | C20 | H17 | 0.7° | 0.3° |
| C15 | N06 | C35 | H24 | 180.0° | 60.0° |
| C15 | N06 | C35 | H25 | 60.0° | 180.0° |
| C15 | N06 | C35 | H26 | 60.0° | 60.0° |
| C15 | N06 | C36 | H29 | 180.0° | 90.0° |
| C15 | N06 | C36 | H28 | 60.0° | 150.0° |
| C15 | N06 | C36 | H27 | 60.0° | 30.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | C21 | 179.6° | 180.0° |
| C17 | C18 | C19 | C21 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | O03 | 179.4° | 179.9° |
| C17 | C18 | C21 | C22 | 179.6° | 180.0° |
| C17 | C18 | C21 | C28 | 1.8° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | O03 | 178.8° | 180.0° |
| C19 | C18 | C21 | C22 | 1.3° | 0.0° |
| C19 | C18 | C21 | C28 | 179.1° | 179.9° |
| C18 | C19 | O03 | C23 | 1.1° | 0.1° |
| C19 | C18 | C17 | H16 | 179.5° | 180.0° |
| C18 | C19 | C20 | H17 | 179.6° | 180.0° |
| C21 | C18 | C19 | C20 | 179.8° | 180.0° |
| C21 | C18 | C19 | O03 | 1.4° | 0.0° |
| C18 | C21 | C22 | C28 | 177.8° | 179.9° |
| C18 | C21 | C22 | C23 | 0.9° | 0.0° |
| C18 | C21 | C22 | C24 | 179.9° | 180.0° |
| C18 | C21 | C28 | C29 | 67.3° | 105.0° |
| C18 | C21 | C28 | C31 | 112.2° | 75.2° |
| C21 | C18 | C17 | H16 | 0.4° | 0.0° |
| C20 | C19 | O03 | C23 | 179.9° | 180.0° |
| C19 | O03 | C23 | C22 | 0.7° | 0.1° |
| C19 | O03 | C23 | C27 | 179.3° | 180.0° |
| O03 | C19 | C20 | H17 | 0.8° | 0.0° |
| C21 | C22 | C23 | C24 | 179.0° | 180.0° |
| C21 | C22 | C23 | O03 | 0.6° | 0.0° |
| C21 | C22 | C23 | C27 | 179.3° | 180.0° |
| C21 | C22 | C24 | C25 | 179.7° | 180.0° |
| C22 | C21 | C28 | C29 | 115.0° | 75.1° |
| C22 | C21 | C28 | C31 | 65.4° | 104.7° |
| C21 | C22 | C24 | H18 | 0.3° | 0.1° |
| C28 | C21 | C22 | C23 | 178.7° | 179.9° |
| C28 | C21 | C22 | C24 | 2.4° | 0.1° |
| C21 | C28 | C29 | C31 | 179.6° | 179.8° |
| C21 | C28 | C29 | C30 | 0.1° | 0.0° |
| C21 | C28 | C29 | C34 | 180.0° | 179.9° |
| C21 | C28 | C31 | C32 | 179.8° | 180.0° |
| C21 | C28 | C31 | H21 | 0.2° | 0.1° |
| C22 | C23 | O03 | C27 | 180.0° | 180.0° |
| C23 | C22 | C24 | C25 | 0.8° | 0.0° |
| C22 | C23 | C27 | C26 | 0.3° | 0.0° |
| C23 | C22 | C24 | H18 | 179.3° | 179.9° |
| C22 | C23 | C27 | H20 | 179.7° | 180.0° |
| C24 | C22 | C23 | O03 | 179.6° | 180.0° |
| C24 | C22 | C23 | C27 | 0.4° | 0.0° |
| C22 | C24 | C25 | H18 | 180.0° | 179.9° |
| C22 | C24 | C25 | C26 | 1.1° | 0.0° |
| C22 | C24 | C25 | H19 | 178.9° | 180.0° |
| O03 | C23 | C27 | C26 | 179.7° | 180.0° |
| O03 | C23 | C27 | H20 | 0.3° | 0.0° |
| C23 | C27 | C26 | C25 | 0.6° | 0.0° |
| C23 | C27 | C26 | H20 | 180.0° | 180.0° |
| C23 | C27 | C26 | N07 | 179.9° | 180.0° |
| C24 | C25 | C26 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.9° | 0.0° |
| C24 | C25 | C26 | N07 | 179.7° | 180.0° |
| C25 | C26 | C27 | N07 | 179.3° | 180.0° |
| C25 | C26 | N07 | C37 | 17.0° | 0.0° |
| C25 | C26 | N07 | C38 | 163.3° | 180.0° |
| C26 | C25 | C24 | H18 | 178.9° | 179.9° |
| C25 | C26 | C27 | H20 | 179.5° | 180.0° |
| C27 | C26 | N07 | C37 | 163.7° | 180.0° |
| C27 | C26 | N07 | C38 | 16.0° | 0.0° |
| C27 | C26 | C25 | H19 | 179.0° | 180.0° |
| C26 | N07 | C37 | C38 | 179.7° | 180.0° |
| N07 | C26 | C25 | H19 | 0.3° | 0.1° |
| N07 | C26 | C27 | H20 | 0.1° | 0.0° |
| C26 | N07 | C37 | H30 | 180.0° | 89.9° |
| C26 | N07 | C37 | H32 | 60.0° | 150.0° |
| C26 | N07 | C37 | H31 | 60.0° | 30.0° |
| C26 | N07 | C38 | H33 | 180.0° | 90.0° |
| C26 | N07 | C38 | H34 | 60.0° | 150.0° |
| C26 | N07 | C38 | H35 | 60.0° | 30.0° |
| C28 | C29 | C30 | C34 | 179.9° | 180.0° |
| C28 | C29 | C30 | O04 | 138.1° | 180.0° |
| C28 | C29 | C30 | O05 | 43.3° | 0.0° |
| C29 | C28 | C31 | C32 | 0.6° | 0.2° |
| C28 | C29 | C34 | C33 | 0.2° | 0.1° |
| C29 | C28 | C31 | H21 | 179.4° | 179.7° |
| C28 | C29 | C34 | H23 | 179.8° | 180.0° |
| C31 | C28 | C29 | C30 | 179.7° | 179.8° |
| C31 | C28 | C29 | C34 | 0.4° | 0.2° |
| C28 | C31 | C32 | H21 | 180.0° | 179.9° |
| C28 | C31 | C32 | C33 | 0.2° | 0.1° |
| C29 | C30 | O04 | O05 | 178.6° | 179.9° |
| C30 | C29 | C34 | C33 | 179.7° | 180.0° |
| C30 | C29 | C34 | H23 | 0.3° | 0.1° |
| C29 | C30 | O04 | H1 | 178.6° | 180.0° |
| C34 | C29 | C30 | O04 | 42.0° | 0.1° |
| C34 | C29 | C30 | O05 | 136.6° | 180.0° |
| C29 | C34 | C33 | C32 | 0.7° | 0.2° |
| C29 | C34 | C33 | H23 | 180.0° | 179.9° |
| C29 | C34 | C33 | H22 | 179.3° | 180.0° |
| O05 | C30 | O04 | H1 | 0.0° | 0.1° |
| C31 | C32 | C33 | C34 | 0.5° | 0.3° |
| C31 | C32 | C33 | H22 | 179.5° | 179.9° |
| C32 | C33 | C34 | H22 | 180.0° | 179.8° |
| C33 | C32 | C31 | H21 | 179.8° | 180.0° |
| C32 | C33 | C34 | H23 | 179.3° | 179.7° |
| N06 | C35 | H24 | H25 | 120.0° | 120.0° |
| N06 | C35 | H24 | H26 | 120.0° | 120.0° |
| N06 | C35 | H25 | H26 | 120.0° | 120.0° |
| C35 | N06 | C36 | H29 | 0.6° | 90.0° |
| C35 | N06 | C36 | H28 | 119.4° | 30.0° |
| C35 | N06 | C36 | H27 | 120.6° | 150.0° |
| C36 | N06 | C35 | H24 | 0.6° | 120.0° |
| C36 | N06 | C35 | H25 | 120.6° | 0.0° |
| C36 | N06 | C35 | H26 | 119.4° | 120.0° |
| N06 | C36 | H29 | H28 | 120.0° | 120.1° |
| N06 | C36 | H29 | H27 | 120.0° | 120.0° |
| N06 | C36 | H28 | H27 | 120.0° | 120.0° |
| N07 | C37 | H30 | H32 | 120.0° | 120.1° |
| N07 | C37 | H30 | H31 | 120.0° | 120.0° |
| N07 | C37 | H32 | H31 | 120.0° | 120.0° |
| C37 | N07 | C38 | H33 | 0.3° | 90.0° |
| C37 | N07 | C38 | H34 | 120.3° | 30.0° |
| C37 | N07 | C38 | H35 | 119.7° | 149.9° |
| C38 | N07 | C37 | H30 | 0.3° | 90.0° |
| C38 | N07 | C37 | H32 | 119.7° | 30.0° |
| C38 | N07 | C37 | H31 | 120.3° | 150.0° |
| N07 | C38 | H33 | H34 | 120.0° | 120.0° |
| N07 | C38 | H33 | H35 | 120.0° | 120.0° |
| N07 | C38 | H34 | H35 | 120.0° | 120.0° |
| O06 | C39 | H36 | H38 | 120.0° | 119.9° |
| O06 | C39 | H36 | H37 | 120.0° | 120.0° |
| O06 | C39 | H38 | H37 | 120.0° | 120.0° |
| O07 | C40 | H40 | H39 | 120.0° | 120.0° |
| O07 | C40 | H40 | H41 | 120.0° | 120.0° |
| O07 | C40 | H39 | H41 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 179.1° | 55.0° |
| H11 | C12 | C13 | H13 | 58.3° | 65.0° |
| H10 | C12 | C13 | H12 | 61.1° | 65.0° |
| H10 | C12 | C13 | H13 | 178.1° | 175.0° |
| H12 | C13 | N05 | H14 | 160.4° | 120.0° |
| H13 | C13 | N05 | H14 | 39.5° | 120.0° |
| H15 | C16 | C17 | H16 | 0.0° | 0.0° |
| H18 | C24 | C25 | H19 | 1.1° | 0.0° |
| H22 | C33 | C34 | H23 | 0.7° | 0.1° |
| H24 | C35 | H25 | H26 | 120.0° | 120.0° |
| H29 | C36 | H28 | H27 | 120.0° | 119.9° |
| H30 | C37 | H32 | H31 | 120.0° | 120.0° |
| H33 | C38 | H34 | H35 | 120.0° | 120.0° |
| H36 | C39 | H38 | H37 | 120.0° | 120.1° |
| H40 | C40 | H39 | H41 | 120.0° | 120.0° |
