A1AUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | sing | 1.46Å | 1.44Å | |
| N01 | C08 | sing | 1.35Å | 1.44Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | N02 | sing | 1.46Å | 1.44Å | |
| N02 | C03 | sing | 1.35Å | 1.42Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C03 | O03 | doub | 1.21Å | 1.19Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C05 | N03 | sing | 1.46Å | 1.45Å | |
| N03 | C06 | sing | 1.35Å | 1.44Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | O02 | doub | 1.21Å | 1.20Å | |
| C07 | O01 | sing | 1.43Å | 1.42Å | |
| C07 | C19 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | O04 | doub | 1.21Å | 1.19Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.47Å | 1.52Å | |
| C12 | O05 | doub | 1.21Å | 1.19Å | |
| C13 | C14 | doub | 1.40Å | 1.53Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.32Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.51Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.51Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | O06 | sing | 1.43Å | 1.40Å | |
| O06 | P01 | sing | 1.61Å | 1.65Å | |
| P01 | O07 | sing | 1.61Å | 1.65Å | |
| P01 | O08 | doub | 1.48Å | 1.50Å | |
| P01 | O09 | sing | 1.61Å | 1.51Å | |
| O07 | P02 | sing | 1.61Å | 1.64Å | |
| P02 | O10 | sing | 1.61Å | 1.65Å | |
| P02 | O11 | doub | 1.48Å | 1.50Å | |
| P02 | O12 | sing | 1.61Å | 1.51Å | |
| O10 | C23 | sing | 1.43Å | 1.40Å | |
| C23 | C24 | sing | 1.53Å | 1.48Å | |
| C24 | O13 | sing | 1.44Å | 1.52Å | |
| C24 | C27 | sing | 1.54Å | 1.48Å | |
| O13 | C25 | sing | 1.44Å | 1.52Å | |
| C25 | C26 | sing | 1.55Å | 1.49Å | |
| C25 | N04 | sing | 1.47Å | 1.41Å | |
| C26 | C27 | sing | 1.55Å | 1.45Å | |
| C26 | O14 | sing | 1.43Å | 1.46Å | |
| C27 | O15 | sing | 1.43Å | 1.45Å | |
| O15 | P03 | sing | 1.61Å | 1.65Å | |
| P03 | O16 | sing | 1.61Å | 1.51Å | |
| P03 | O17 | sing | 1.61Å | 1.52Å | |
| P03 | O18 | doub | 1.48Å | 1.50Å | |
| N04 | C28 | sing | 1.36Å | 1.34Å | Aromatic |
| N04 | C30 | sing | 1.37Å | 1.33Å | Aromatic |
| C28 | N05 | doub | 1.30Å | 1.38Å | Aromatic |
| N05 | C29 | sing | 1.35Å | 1.46Å | Aromatic |
| C29 | C30 | doub | 1.41Å | 1.37Å | Aromatic |
| C29 | C31 | sing | 1.41Å | 1.34Å | Aromatic |
| C30 | N07 | sing | 1.33Å | 1.32Å | Aromatic |
| C31 | N06 | doub | 1.33Å | 1.32Å | Aromatic |
| C31 | N08 | sing | 1.38Å | 1.44Å | |
| N06 | C32 | sing | 1.32Å | 1.37Å | Aromatic |
| C32 | N07 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H02 | sing | 1.09Å | 1.10Å | |
| C26 | H04 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.08Å | 1.08Å | |
| C01 | H08 | sing | 1.09Å | 1.10Å | |
| C01 | H07 | sing | 1.09Å | 1.10Å | |
| C02 | H09 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H01 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H03 | sing | 1.09Å | 1.10Å | |
| C27 | H05 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.08Å | 1.08Å | |
| N01 | H06 | sing | 0.97Å | 1.00Å | |
| N02 | H11 | sing | 0.97Å | 1.00Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| N08 | H46 | sing | 0.97Å | 1.00Å | |
| N08 | H47 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| O14 | H41 | sing | 0.97Å | 0.95Å | |
| O16 | H3 | sing | 0.97Å | 0.95Å | |
| O17 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C08 | 118.8° | 120.0° |
| N01 | C01 | C02 | 112.4° | 109.5° |
| N01 | C01 | H08 | 108.7° | 109.5° |
| N01 | C01 | H07 | 108.7° | 109.5° |
| C01 | N01 | H06 | 120.6° | 120.0° |
| N01 | C08 | C09 | 120.6° | 120.0° |
| N01 | C08 | O04 | 119.1° | 120.0° |
| C08 | N01 | H06 | 120.6° | 120.0° |
| C01 | C02 | N02 | 101.6° | 109.5° |
| C02 | C01 | H08 | 108.7° | 109.4° |
| C02 | C01 | H07 | 108.7° | 109.5° |
| C01 | C02 | H09 | 111.4° | 109.5° |
| C01 | C02 | H10 | 111.4° | 109.4° |
| C02 | N02 | C03 | 121.8° | 120.0° |
| N02 | C02 | H09 | 111.4° | 109.5° |
| N02 | C02 | H10 | 111.4° | 109.5° |
| C02 | N02 | H11 | 119.1° | 120.1° |
| N02 | C03 | C04 | 115.6° | 120.0° |
| N02 | C03 | O03 | 120.7° | 120.0° |
| C03 | N02 | H11 | 119.1° | 120.0° |
| C04 | C03 | O03 | 123.7° | 120.0° |
| C03 | C04 | C05 | 109.3° | 109.5° |
| C03 | C04 | H12 | 109.5° | 109.5° |
| C03 | C04 | H13 | 109.5° | 109.4° |
| C04 | C05 | N03 | 110.1° | 109.5° |
| C05 | C04 | H12 | 109.5° | 109.5° |
| C05 | C04 | H13 | 109.5° | 109.5° |
| C04 | C05 | H14 | 109.3° | 109.5° |
| C04 | C05 | H15 | 109.3° | 109.4° |
| C05 | N03 | C06 | 123.2° | 120.0° |
| N03 | C05 | H14 | 109.3° | 109.5° |
| N03 | C05 | H15 | 109.3° | 109.5° |
| C05 | N03 | H16 | 118.4° | 120.0° |
| N03 | C06 | C07 | 116.6° | 120.0° |
| N03 | C06 | O02 | 122.8° | 120.0° |
| C06 | N03 | H16 | 118.4° | 120.0° |
| C07 | C06 | O02 | 120.6° | 120.0° |
| C06 | C07 | O01 | 106.5° | 109.5° |
| C06 | C07 | C19 | 114.0° | 109.4° |
| C06 | C07 | H01 | 108.4° | 109.5° |
| O01 | C07 | C19 | 109.6° | 109.5° |
| O01 | C07 | H01 | 109.8° | 109.5° |
| C07 | O01 | H17 | 109.5° | 114.0° |
| C07 | C19 | C20 | 107.6° | 109.5° |
| C07 | C19 | C21 | 111.1° | 109.5° |
| C07 | C19 | C22 | 109.0° | 109.4° |
| C19 | C07 | H01 | 108.5° | 109.5° |
| C09 | C08 | O04 | 120.2° | 120.0° |
| C08 | C09 | C10 | 111.8° | 109.5° |
| C08 | C09 | H19 | 108.9° | 109.5° |
| C08 | C09 | H18 | 108.9° | 109.5° |
| C09 | C10 | C11 | 110.7° | 109.5° |
| C09 | C10 | H20 | 109.2° | 109.4° |
| C09 | C10 | H21 | 109.1° | 109.5° |
| C10 | C09 | H19 | 108.9° | 109.5° |
| C10 | C09 | H18 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.5° | 109.5° |
| C11 | C10 | H20 | 109.1° | 109.5° |
| C11 | C10 | H21 | 109.2° | 109.5° |
| C10 | C11 | H22 | 108.7° | 109.5° |
| C10 | C11 | H23 | 108.7° | 109.5° |
| C11 | C12 | C13 | 118.7° | 120.0° |
| C11 | C12 | O05 | 121.4° | 120.0° |
| C12 | C11 | H22 | 108.7° | 109.5° |
| C12 | C11 | H23 | 108.7° | 109.5° |
| C13 | C12 | O05 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C12 | C13 | C18 | 120.6° | 120.2° |
| C14 | C13 | C18 | 119.5° | 119.6° |
| C13 | C14 | C15 | 119.8° | 119.8° |
| C13 | C14 | H24 | 120.1° | 120.1° |
| C13 | C18 | C17 | 120.3° | 119.8° |
| C13 | C18 | H28 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C14 | C15 | H25 | 119.9° | 119.9° |
| C15 | C14 | H24 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C16 | C15 | H25 | 119.8° | 119.9° |
| C15 | C16 | H26 | 120.0° | 119.8° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C16 | C17 | H27 | 120.0° | 119.9° |
| C17 | C16 | H26 | 120.0° | 119.9° |
| C18 | C17 | H27 | 120.0° | 119.9° |
| C17 | C18 | H28 | 119.8° | 120.1° |
| C20 | C19 | C21 | 109.2° | 109.5° |
| C20 | C19 | C22 | 109.9° | 109.5° |
| C19 | C20 | O06 | 108.7° | 109.4° |
| C19 | C20 | H29 | 109.6° | 109.4° |
| C19 | C20 | H30 | 109.7° | 109.5° |
| C21 | C19 | C22 | 110.0° | 109.5° |
| C19 | C21 | H33 | 109.5° | 109.5° |
| C19 | C21 | H31 | 109.5° | 109.5° |
| C19 | C21 | H32 | 109.5° | 109.5° |
| C19 | C22 | H36 | 109.5° | 109.4° |
| C19 | C22 | H35 | 109.5° | 109.4° |
| C19 | C22 | H34 | 109.5° | 109.4° |
| C20 | O06 | P01 | 119.2° | 123.0° |
| O06 | C20 | H29 | 109.7° | 109.5° |
| O06 | C20 | H30 | 109.6° | 109.5° |
| O06 | P01 | O07 | 106.2° | 109.5° |
| O06 | P01 | O08 | 110.5° | 109.5° |
| O06 | P01 | O09 | 107.8° | 109.5° |
| O07 | P01 | O08 | 113.4° | 109.4° |
| O07 | P01 | O09 | 107.3° | 109.5° |
| P01 | O07 | P02 | 126.0° | 134.0° |
| O08 | P01 | O09 | 111.3° | 109.4° |
| P01 | O09 | H1 | 109.5° | 114.0° |
| O07 | P02 | O10 | 108.1° | 109.5° |
| O07 | P02 | O11 | 110.5° | 109.4° |
| O07 | P02 | O12 | 107.3° | 109.5° |
| O10 | P02 | O11 | 107.6° | 109.5° |
| O10 | P02 | O12 | 110.1° | 109.5° |
| P02 | O10 | C23 | 119.2° | 123.0° |
| O11 | P02 | O12 | 113.2° | 109.5° |
| P02 | O12 | H2 | 109.5° | 114.0° |
| O10 | C23 | C24 | 107.3° | 109.5° |
| O10 | C23 | H39 | 110.0° | 109.5° |
| O10 | C23 | H38 | 110.0° | 109.5° |
| C23 | C24 | O13 | 110.1° | 109.8° |
| C23 | C24 | C27 | 111.1° | 109.9° |
| C23 | C24 | H02 | 110.0° | 110.0° |
| C24 | C23 | H39 | 110.0° | 109.5° |
| C24 | C23 | H38 | 110.0° | 109.5° |
| O13 | C24 | C27 | 106.2° | 107.3° |
| C24 | O13 | C25 | 104.2° | 106.9° |
| O13 | C24 | H02 | 109.5° | 109.9° |
| C24 | C27 | C26 | 108.1° | 104.2° |
| C24 | C27 | O15 | 107.0° | 110.5° |
| C27 | C24 | H02 | 109.9° | 109.9° |
| C24 | C27 | H05 | 111.4° | 110.5° |
| O13 | C25 | C26 | 104.7° | 103.5° |
| O13 | C25 | N04 | 110.5° | 110.6° |
| O13 | C25 | H03 | 108.7° | 110.8° |
| C26 | C25 | N04 | 113.3° | 110.6° |
| C25 | C26 | C27 | 103.6° | 102.1° |
| C25 | C26 | O14 | 111.1° | 110.9° |
| C25 | C26 | H04 | 109.7° | 110.9° |
| C26 | C25 | H03 | 109.1° | 110.6° |
| C25 | N04 | C28 | 123.5° | 126.3° |
| C25 | N04 | C30 | 122.4° | 126.2° |
| N04 | C25 | H03 | 110.3° | 110.6° |
| C27 | C26 | O14 | 111.9° | 111.0° |
| C26 | C27 | O15 | 106.4° | 110.4° |
| C27 | C26 | H04 | 110.2° | 110.9° |
| C26 | C27 | H05 | 111.8° | 110.5° |
| O14 | C26 | H04 | 110.2° | 110.8° |
| C26 | O14 | H41 | 109.5° | 114.0° |
| C27 | O15 | P03 | 119.4° | 123.0° |
| O15 | C27 | H05 | 111.8° | 110.5° |
| O15 | P03 | O16 | 110.0° | 109.5° |
| O15 | P03 | O17 | 108.2° | 109.5° |
| O15 | P03 | O18 | 106.2° | 109.5° |
| O16 | P03 | O17 | 109.8° | 109.4° |
| O16 | P03 | O18 | 111.3° | 109.5° |
| P03 | O16 | H3 | 109.5° | 114.0° |
| O17 | P03 | O18 | 111.2° | 109.4° |
| P03 | O17 | H4 | 109.5° | 114.0° |
| C28 | N04 | C30 | 114.1° | 107.5° |
| N04 | C28 | N05 | 107.4° | 109.9° |
| N04 | C28 | H44 | 126.3° | 125.0° |
| N04 | C30 | C29 | 105.8° | 106.0° |
| N04 | C30 | N07 | 132.5° | 134.9° |
| C28 | N05 | C29 | 104.8° | 109.5° |
| N05 | C28 | H44 | 126.3° | 125.0° |
| N05 | C29 | C30 | 107.9° | 107.2° |
| N05 | C29 | C31 | 132.0° | 134.7° |
| C30 | C29 | C31 | 120.1° | 118.1° |
| C29 | C30 | N07 | 121.6° | 119.1° |
| C29 | C31 | N06 | 119.4° | 118.5° |
| C29 | C31 | N08 | 120.5° | 120.8° |
| C30 | N07 | C32 | 118.0° | 120.6° |
| N06 | C31 | N08 | 120.1° | 120.7° |
| C31 | N06 | C32 | 120.9° | 121.2° |
| C31 | N08 | H46 | 109.5° | 120.0° |
| C31 | N08 | H47 | 109.5° | 120.0° |
| N06 | C32 | N07 | 120.0° | 122.4° |
| N06 | C32 | H45 | 120.0° | 118.8° |
| N07 | C32 | H45 | 120.0° | 118.7° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H33 | C21 | H31 | 109.4° | 109.4° |
| H33 | C21 | H32 | 109.4° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H36 | C22 | H35 | 109.5° | 109.5° |
| H36 | C22 | H34 | 109.5° | 109.5° |
| H35 | C22 | H34 | 109.5° | 109.5° |
| H08 | C01 | H07 | 109.5° | 109.5° |
| H09 | C02 | H10 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.5° |
| H14 | C05 | H15 | 109.5° | 109.5° |
| H19 | C09 | H18 | 109.4° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.4° |
| H39 | C23 | H38 | 109.5° | 109.4° |
| H46 | N08 | H47 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N01 | C08 | H06 | 180.0° | 180.0° |
| N01 | C01 | C02 | H08 | 120.4° | 120.0° |
| N01 | C01 | C02 | H07 | 120.4° | 120.0° |
| N01 | C01 | C02 | N02 | 175.2° | NaN° |
| C01 | N01 | C08 | C09 | 179.1° | 180.0° |
| C01 | N01 | C08 | O04 | 2.2° | 0.1° |
| N01 | C01 | H08 | H07 | 118.6° | 120.0° |
| N01 | C01 | C02 | H09 | 66.1° | 60.0° |
| N01 | C01 | C02 | H10 | 56.4° | 60.0° |
| C08 | N01 | C01 | C02 | 129.3° | 180.0° |
| N01 | C08 | C09 | O04 | 178.7° | 179.9° |
| N01 | C08 | C09 | C10 | 160.9° | 180.0° |
| C08 | N01 | C01 | H08 | 110.3° | 60.0° |
| C08 | N01 | C01 | H07 | 8.9° | 60.0° |
| N01 | C08 | C09 | H19 | 40.5° | 60.0° |
| N01 | C08 | C09 | H18 | 78.7° | 60.0° |
| C01 | C02 | N02 | H09 | 118.7° | 120.0° |
| C01 | C02 | N02 | H10 | 118.7° | 120.0° |
| C01 | C02 | N02 | C03 | 135.1° | 180.0° |
| C02 | C01 | H08 | H07 | 118.7° | 120.0° |
| C01 | C02 | H09 | H10 | 123.6° | 120.0° |
| C02 | C01 | N01 | H06 | 50.7° | 0.0° |
| C01 | C02 | N02 | H11 | 44.9° | 0.0° |
| C02 | N02 | C03 | H11 | 180.0° | 180.0° |
| C02 | N02 | C03 | C04 | 179.1° | 180.0° |
| C02 | N02 | C03 | O03 | 0.6° | 0.1° |
| N02 | C02 | C01 | H08 | 54.7° | 60.0° |
| N02 | C02 | C01 | H07 | 64.4° | 60.0° |
| N02 | C02 | H09 | H10 | 123.7° | 120.0° |
| N02 | C03 | C04 | O03 | 178.4° | 179.9° |
| N02 | C03 | C04 | C05 | 130.5° | 180.0° |
| C03 | N02 | C02 | H09 | 16.4° | 60.0° |
| C03 | N02 | C02 | H10 | 106.2° | 60.0° |
| N02 | C03 | C04 | H12 | 10.5° | 60.0° |
| N02 | C03 | C04 | H13 | 109.6° | 60.0° |
| C03 | C04 | C05 | H12 | 120.0° | 120.0° |
| C03 | C04 | C05 | H13 | 120.0° | 120.0° |
| C03 | C04 | C05 | N03 | 157.7° | 180.0° |
| C03 | C04 | H12 | H13 | 120.1° | 120.0° |
| C03 | C04 | C05 | H14 | 37.7° | 60.0° |
| C03 | C04 | C05 | H15 | 82.2° | 60.0° |
| C04 | C03 | N02 | H11 | 0.9° | 0.0° |
| O03 | C03 | C04 | C05 | 51.1° | 0.1° |
| O03 | C03 | C04 | H12 | 171.1° | 119.9° |
| O03 | C03 | C04 | H13 | 68.9° | 120.1° |
| O03 | C03 | N02 | H11 | 179.4° | 179.9° |
| C04 | C05 | N03 | H14 | 120.1° | 120.0° |
| C04 | C05 | N03 | H15 | 120.1° | 120.0° |
| C04 | C05 | N03 | C06 | 95.0° | 180.0° |
| C05 | C04 | H12 | H13 | 120.1° | 120.0° |
| C04 | C05 | H14 | H15 | 119.7° | 120.0° |
| C04 | C05 | N03 | H16 | 85.0° | 0.0° |
| C05 | N03 | C06 | H16 | 180.0° | 180.0° |
| C05 | N03 | C06 | C07 | 178.7° | 175.0° |
| C05 | N03 | C06 | O02 | 1.3° | 4.9° |
| N03 | C05 | C04 | H12 | 82.3° | 60.0° |
| N03 | C05 | C04 | H13 | 37.8° | 60.0° |
| N03 | C05 | H14 | H15 | 119.7° | 120.0° |
| N03 | C06 | C07 | O02 | 180.0° | 180.0° |
| N03 | C06 | C07 | O01 | 22.8° | 166.1° |
| N03 | C06 | C07 | C19 | 98.1° | 73.9° |
| C06 | N03 | C05 | H14 | 144.9° | 60.0° |
| C06 | N03 | C05 | H15 | 25.1° | 60.0° |
| N03 | C06 | C07 | H01 | 141.0° | 46.0° |
| C06 | C07 | O01 | C19 | 123.7° | 119.9° |
| C06 | C07 | O01 | H01 | 117.2° | 120.0° |
| C06 | C07 | C19 | H01 | 120.9° | 120.0° |
| C06 | C07 | C19 | C20 | 173.1° | 54.6° |
| C06 | C07 | C19 | C21 | 53.6° | 65.4° |
| C06 | C07 | C19 | C22 | 67.7° | 174.6° |
| C07 | C06 | N03 | H16 | 1.3° | 5.0° |
| C06 | C07 | O01 | H17 | 151.9° | 60.0° |
| O02 | C06 | C07 | O01 | 157.2° | 13.9° |
| O02 | C06 | C07 | C19 | 81.9° | 106.1° |
| O02 | C06 | C07 | H01 | 39.0° | 133.9° |
| O02 | C06 | N03 | H16 | 178.7° | 175.0° |
| O01 | C07 | C19 | H01 | 119.9° | 120.1° |
| O01 | C07 | C19 | C20 | 53.9° | 65.3° |
| O01 | C07 | C19 | C21 | 65.6° | 174.6° |
| O01 | C07 | C19 | C22 | 173.0° | 54.7° |
| C07 | C19 | C20 | C21 | 120.7° | 120.0° |
| C07 | C19 | C20 | C22 | 118.6° | 120.0° |
| C07 | C19 | C21 | C22 | 120.8° | 120.0° |
| C07 | C19 | C20 | O06 | 59.7° | 180.0° |
| C07 | C19 | C20 | H29 | 179.6° | 60.0° |
| C07 | C19 | C20 | H30 | 60.2° | 60.0° |
| C07 | C19 | C21 | H33 | 180.0° | 67.0° |
| C07 | C19 | C21 | H31 | 60.0° | 173.0° |
| C07 | C19 | C21 | H32 | 60.0° | 53.0° |
| C07 | C19 | C22 | H36 | 180.0° | 63.2° |
| C07 | C19 | C22 | H35 | 60.0° | 176.8° |
| C07 | C19 | C22 | H34 | 60.0° | 56.8° |
| C19 | C07 | O01 | H17 | 84.3° | 60.0° |
| C08 | C09 | C10 | H19 | 120.4° | 120.0° |
| C08 | C09 | C10 | H18 | 120.3° | 120.0° |
| C08 | C09 | C10 | C11 | 79.7° | 180.0° |
| C08 | C09 | C10 | H20 | 160.1° | 60.0° |
| C08 | C09 | C10 | H21 | 40.5° | 60.0° |
| C08 | C09 | H19 | H18 | 118.9° | 120.0° |
| C09 | C08 | N01 | H06 | 0.9° | 0.1° |
| O04 | C08 | C09 | C10 | 20.4° | 0.1° |
| O04 | C08 | C09 | H19 | 140.8° | 120.0° |
| O04 | C08 | C09 | H18 | 100.0° | 120.0° |
| O04 | C08 | N01 | H06 | 177.8° | 180.0° |
| C09 | C10 | C11 | H20 | 120.2° | 120.0° |
| C09 | C10 | C11 | H21 | 120.2° | 120.0° |
| C09 | C10 | C11 | C12 | 71.9° | 180.0° |
| C09 | C10 | H20 | H21 | 119.4° | 120.0° |
| C10 | C09 | H19 | H18 | 118.9° | 120.0° |
| C09 | C10 | C11 | H22 | 167.7° | 60.0° |
| C09 | C10 | C11 | H23 | 48.6° | 60.0° |
| C10 | C11 | C12 | H22 | 120.5° | 120.1° |
| C10 | C11 | C12 | H23 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 151.5° | 180.0° |
| C10 | C11 | C12 | O05 | 29.9° | 0.0° |
| C11 | C10 | H20 | H21 | 119.4° | 120.0° |
| C11 | C10 | C09 | H19 | 40.7° | 60.0° |
| C11 | C10 | C09 | H18 | 160.0° | 60.0° |
| C10 | C11 | H22 | H23 | 118.6° | 120.0° |
| C11 | C12 | C13 | O05 | 178.6° | 180.0° |
| C11 | C12 | C13 | C14 | 34.2° | 180.0° |
| C11 | C12 | C13 | C18 | 145.5° | 0.3° |
| C12 | C11 | C10 | H20 | 48.3° | 60.0° |
| C12 | C11 | C10 | H21 | 167.9° | 60.0° |
| C12 | C11 | H22 | H23 | 118.6° | 120.0° |
| C12 | C13 | C14 | C18 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 179.6° | 179.7° |
| C12 | C13 | C18 | C17 | 179.7° | 179.7° |
| C13 | C12 | C11 | H22 | 88.0° | 59.9° |
| C13 | C12 | C11 | H23 | 31.1° | 60.0° |
| C12 | C13 | C14 | H24 | 0.4° | 0.3° |
| C12 | C13 | C18 | H28 | 0.2° | 0.3° |
| O05 | C12 | C13 | C14 | 147.2° | 0.0° |
| O05 | C12 | C13 | C18 | 33.1° | 179.8° |
| O05 | C12 | C11 | H22 | 90.6° | 120.1° |
| O05 | C12 | C11 | H23 | 150.4° | 120.0° |
| C13 | C14 | C15 | H24 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C13 | C14 | C15 | H25 | 179.8° | 180.0° |
| C14 | C13 | C18 | H28 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C18 | C17 | C16 | 0.4° | 0.0° |
| C13 | C18 | C17 | H28 | 180.0° | 180.0° |
| C13 | C18 | C17 | H27 | 179.6° | 180.0° |
| C18 | C13 | C14 | H24 | 179.9° | 180.0° |
| C14 | C15 | C16 | H25 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | H26 | 179.3° | 179.9° |
| C15 | C16 | C17 | H26 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H27 | 179.2° | 180.0° |
| C16 | C15 | C14 | H24 | 179.8° | 180.0° |
| C16 | C17 | C18 | H27 | 180.0° | 180.0° |
| C17 | C16 | C15 | H25 | 179.3° | 179.9° |
| C16 | C17 | C18 | H28 | 179.5° | 180.0° |
| C18 | C17 | C16 | H26 | 179.2° | 180.0° |
| C20 | C19 | C21 | C22 | 120.7° | 120.0° |
| C19 | C20 | O06 | H29 | 119.9° | 120.0° |
| C19 | C20 | O06 | H30 | 119.9° | 120.0° |
| C19 | C20 | O06 | P01 | 117.9° | 180.0° |
| C19 | C20 | H29 | H30 | 120.3° | 120.0° |
| C20 | C19 | C21 | H33 | 61.5° | 53.0° |
| C20 | C19 | C21 | H31 | 178.5° | 67.0° |
| C20 | C19 | C21 | H32 | 58.5° | 173.0° |
| C20 | C19 | C22 | H36 | 62.3° | 176.9° |
| C20 | C19 | C22 | H35 | 57.7° | 56.9° |
| C20 | C19 | C22 | H34 | 177.7° | 63.1° |
| C20 | C19 | C07 | H01 | 66.0° | 174.6° |
| C21 | C19 | C20 | O06 | 179.6° | 60.0° |
| C21 | C19 | C20 | H29 | 59.7° | 60.0° |
| C21 | C19 | C20 | H30 | 60.5° | 180.0° |
| C19 | C21 | H33 | H31 | 120.0° | 120.0° |
| C19 | C21 | H33 | H32 | 120.0° | 120.0° |
| C19 | C21 | H31 | H32 | 120.0° | 120.0° |
| C21 | C19 | C22 | H36 | 58.0° | 56.8° |
| C21 | C19 | C22 | H35 | 178.0° | 63.2° |
| C21 | C19 | C22 | H34 | 62.0° | 176.8° |
| C21 | C19 | C07 | H01 | 174.5° | 54.6° |
| C22 | C19 | C20 | O06 | 58.9° | 60.0° |
| C22 | C19 | C20 | H29 | 61.0° | 180.0° |
| C22 | C19 | C20 | H30 | 178.7° | 60.0° |
| C22 | C19 | C21 | H33 | 59.2° | 173.0° |
| C22 | C19 | C21 | H31 | 60.8° | 53.1° |
| C22 | C19 | C21 | H32 | 179.2° | 67.0° |
| C19 | C22 | H36 | H35 | 120.0° | 119.9° |
| C19 | C22 | H36 | H34 | 120.0° | 120.0° |
| C19 | C22 | H35 | H34 | 120.0° | 119.9° |
| C22 | C19 | C07 | H01 | 53.1° | 65.4° |
| C20 | O06 | P01 | O07 | 87.7° | 175.0° |
| C20 | O06 | P01 | O08 | 35.8° | 55.0° |
| C20 | O06 | P01 | O09 | 157.7° | 65.0° |
| O06 | C20 | H29 | H30 | 120.3° | 120.1° |
| O06 | P01 | O07 | O08 | 121.6° | 120.0° |
| O06 | P01 | O07 | O09 | 115.1° | 120.0° |
| O06 | P01 | O08 | O09 | 119.8° | 120.0° |
| O06 | P01 | O07 | P02 | 105.9° | 165.0° |
| P01 | O06 | C20 | H29 | 122.3° | 60.0° |
| P01 | O06 | C20 | H30 | 2.0° | 60.0° |
| O06 | P01 | O09 | H1 | 121.4° | 60.0° |
| O07 | P01 | O08 | O09 | 121.1° | 120.0° |
| P01 | O07 | P02 | O10 | 65.5° | 160.0° |
| P01 | O07 | P02 | O11 | 52.0° | 40.1° |
| P01 | O07 | P02 | O12 | 175.8° | 80.0° |
| O07 | P01 | O09 | H1 | 124.6° | 60.1° |
| O08 | P01 | O07 | P02 | 15.6° | 45.0° |
| O08 | P01 | O09 | H1 | 0.0° | 180.0° |
| O09 | P01 | O07 | P02 | 139.0° | 74.9° |
| O07 | P02 | O10 | O11 | 119.3° | 120.0° |
| O07 | P02 | O10 | O12 | 116.9° | 120.0° |
| O07 | P02 | O11 | O12 | 120.4° | 120.1° |
| O07 | P02 | O10 | C23 | 85.6° | 175.0° |
| O07 | P02 | O12 | H2 | 122.2° | 60.0° |
| O10 | P02 | O11 | O12 | 121.9° | 120.0° |
| P02 | O10 | C23 | C24 | 143.2° | 180.0° |
| P02 | O10 | C23 | H39 | 23.6° | 60.0° |
| P02 | O10 | C23 | H38 | 97.1° | 60.0° |
| O10 | P02 | O12 | H2 | 120.5° | 60.0° |
| O11 | P02 | O10 | C23 | 155.1° | 55.0° |
| O11 | P02 | O12 | H2 | 0.0° | 180.0° |
| O12 | P02 | O10 | C23 | 31.4° | 65.0° |
| O10 | C23 | C24 | H39 | 119.7° | 120.0° |
| O10 | C23 | C24 | H38 | 119.7° | 120.0° |
| O10 | C23 | C24 | O13 | 73.9° | 66.5° |
| O10 | C23 | C24 | C27 | 43.5° | 175.7° |
| O10 | C23 | C24 | H02 | 165.4° | 54.6° |
| O10 | C23 | H39 | H38 | 121.0° | 120.0° |
| C23 | C24 | O13 | C27 | 120.3° | 119.4° |
| C23 | C24 | O13 | H02 | 121.1° | 121.1° |
| C23 | C24 | C27 | H02 | 122.0° | 121.2° |
| C23 | C24 | O13 | C25 | 129.4° | 146.0° |
| C23 | C24 | C27 | C26 | 105.8° | 121.5° |
| C23 | C24 | C27 | O15 | 139.9° | 119.9° |
| C24 | C23 | H39 | H38 | 121.0° | 120.0° |
| C23 | C24 | C27 | H05 | 17.5° | 2.7° |
| O13 | C24 | C27 | H02 | 118.3° | 119.5° |
| C24 | O13 | C25 | C26 | 28.1° | 40.1° |
| C24 | O13 | C25 | N04 | 150.4° | 158.6° |
| O13 | C24 | C27 | C26 | 13.9° | 2.1° |
| O13 | C24 | C27 | O15 | 100.4° | 120.8° |
| O13 | C24 | C23 | H39 | 166.5° | 173.5° |
| O13 | C24 | C23 | H38 | 45.8° | 53.5° |
| C24 | O13 | C25 | H03 | 88.4° | 78.5° |
| O13 | C24 | C27 | H05 | 137.2° | 116.6° |
| C27 | C24 | O13 | C25 | 9.1° | 26.6° |
| C24 | C27 | C26 | C25 | 31.6° | 20.8° |
| C24 | C27 | C26 | O15 | 114.7° | 118.6° |
| C24 | C27 | C26 | H05 | 122.9° | 118.8° |
| C24 | C27 | C26 | O14 | 151.3° | 139.0° |
| C24 | C27 | O15 | H05 | 122.2° | 122.7° |
| C24 | C27 | O15 | P03 | 95.1° | 120.0° |
| C24 | C27 | C26 | H04 | 85.7° | 97.4° |
| C27 | C24 | C23 | H39 | 76.2° | 55.7° |
| C27 | C24 | C23 | H38 | 163.1° | 64.2° |
| O13 | C25 | C26 | N04 | 120.5° | 118.5° |
| O13 | C25 | C26 | H03 | 116.3° | 118.7° |
| O13 | C25 | N04 | H03 | 120.2° | 123.1° |
| O13 | C25 | C26 | C27 | 36.8° | 37.0° |
| O13 | C25 | C26 | O14 | 157.1° | 155.2° |
| O13 | C25 | N04 | C28 | 54.7° | 19.0° |
| O13 | C25 | N04 | C30 | 124.4° | 160.9° |
| C25 | O13 | C24 | H02 | 109.5° | 92.9° |
| O13 | C25 | C26 | H04 | 80.9° | 81.1° |
| C26 | C25 | N04 | H03 | 122.6° | 122.9° |
| C25 | C26 | C27 | O14 | 119.7° | 118.2° |
| C25 | C26 | C27 | H04 | 117.3° | 118.2° |
| C25 | C26 | O14 | H04 | 121.7° | 123.7° |
| C25 | C26 | C27 | O15 | 83.1° | 97.8° |
| C26 | C25 | N04 | C28 | 62.5° | 95.0° |
| C26 | C25 | N04 | C30 | 118.5° | 85.0° |
| C25 | C26 | C27 | H05 | 154.6° | 139.6° |
| C25 | C26 | O14 | H41 | 180.0° | 67.3° |
| N04 | C25 | C26 | C27 | 157.3° | 155.5° |
| N04 | C25 | C26 | O14 | 82.4° | 86.3° |
| C25 | N04 | C28 | C30 | 179.1° | 179.9° |
| C25 | N04 | C28 | N05 | 179.8° | 179.9° |
| C25 | N04 | C30 | C29 | 179.4° | 179.8° |
| C25 | N04 | C30 | N07 | 0.3° | 0.2° |
| N04 | C25 | C26 | H04 | 39.6° | 37.3° |
| C25 | N04 | C28 | H44 | 0.2° | 0.2° |
| C27 | C26 | O14 | H04 | 123.0° | 123.6° |
| C26 | C27 | O15 | H05 | 122.4° | 122.6° |
| C26 | C27 | O15 | P03 | 149.5° | 125.3° |
| C26 | C27 | C24 | H02 | 132.3° | 117.3° |
| C27 | C26 | C25 | H03 | 79.4° | 81.7° |
| C27 | C26 | O14 | H41 | 64.8° | 180.0° |
| O14 | C26 | C27 | O15 | 36.6° | 20.4° |
| O14 | C26 | C25 | H03 | 40.9° | 36.6° |
| O14 | C26 | C27 | H05 | 85.7° | 102.2° |
| C27 | O15 | P03 | O16 | 69.8° | 175.0° |
| C27 | O15 | P03 | O17 | 50.1° | 65.0° |
| C27 | O15 | P03 | O18 | 169.6° | 55.0° |
| O15 | C27 | C24 | H02 | 18.0° | 1.3° |
| O15 | C27 | C26 | H04 | 159.6° | 144.0° |
| O15 | P03 | O16 | O17 | 119.0° | 120.0° |
| O15 | P03 | O16 | O18 | 117.5° | 120.1° |
| O15 | P03 | O17 | O18 | 116.3° | 120.0° |
| P03 | O15 | C27 | H05 | 27.1° | 2.7° |
| O15 | P03 | O16 | H3 | 117.5° | 180.0° |
| O15 | P03 | O17 | H4 | 116.3° | 60.0° |
| O16 | P03 | O17 | O18 | 123.6° | 120.0° |
| O16 | P03 | O17 | H4 | 123.6° | 60.0° |
| O17 | P03 | O16 | H3 | 123.5° | 60.0° |
| O18 | P03 | O16 | H3 | 0.0° | 59.9° |
| O18 | P03 | O17 | H4 | 0.0° | 180.0° |
| N04 | C28 | N05 | H44 | 180.0° | 179.7° |
| N04 | C28 | N05 | C29 | 0.7° | 0.3° |
| C28 | N04 | C30 | C29 | 0.3° | 0.3° |
| C28 | N04 | C30 | N07 | 179.4° | 179.7° |
| C28 | N04 | C25 | H03 | 174.9° | 142.1° |
| C30 | N04 | C28 | N05 | 0.7° | 0.0° |
| N04 | C30 | C29 | N05 | 0.1° | 0.4° |
| N04 | C30 | C29 | N07 | 179.8° | 180.0° |
| N04 | C30 | C29 | C31 | 179.2° | 180.0° |
| N04 | C30 | N07 | C32 | 179.0° | 180.0° |
| C30 | N04 | C28 | H44 | 179.3° | 179.7° |
| C30 | N04 | C25 | H03 | 4.1° | 37.9° |
| C28 | N05 | C29 | C30 | 0.5° | 0.4° |
| C28 | N05 | C29 | C31 | 179.4° | 179.9° |
| N05 | C29 | C30 | C31 | 179.0° | 179.6° |
| N05 | C29 | C30 | N07 | 179.9° | 179.6° |
| N05 | C29 | C31 | N06 | 178.8° | 179.4° |
| N05 | C29 | C31 | N08 | 1.5° | 0.5° |
| C29 | N05 | C28 | H44 | 179.3° | 180.0° |
| C30 | C29 | C31 | N06 | 0.0° | 0.0° |
| C30 | C29 | C31 | N08 | 179.7° | 180.0° |
| C29 | C30 | N07 | C32 | 1.3° | 0.0° |
| C31 | C29 | C30 | N07 | 1.0° | 0.0° |
| C29 | C31 | N06 | N08 | 179.7° | 179.9° |
| C29 | C31 | N06 | C32 | 0.6° | 0.0° |
| C29 | C31 | N08 | H46 | 179.7° | 0.1° |
| C29 | C31 | N08 | H47 | 59.7° | 180.0° |
| C30 | N07 | C32 | N06 | 0.7° | 0.0° |
| C30 | N07 | C32 | H45 | 179.3° | 180.0° |
| C31 | N06 | C32 | N07 | 0.3° | 0.0° |
| C31 | N06 | C32 | H45 | 179.7° | 180.0° |
| N06 | C31 | N08 | H46 | 0.0° | 180.0° |
| N06 | C31 | N08 | H47 | 120.0° | 0.0° |
| N08 | C31 | N06 | C32 | 179.1° | 179.9° |
| C31 | N08 | H46 | H47 | 120.0° | 180.0° |
| N06 | C32 | N07 | H45 | 180.0° | 180.0° |
| H20 | C10 | C09 | H19 | 79.5° | 60.0° |
| H20 | C10 | C09 | H18 | 39.8° | 180.0° |
| H20 | C10 | C11 | H22 | 72.1° | 180.0° |
| H20 | C10 | C11 | H23 | 168.8° | 60.0° |
| H21 | C10 | C09 | H19 | 160.9° | 180.0° |
| H21 | C10 | C09 | H18 | 79.8° | 60.0° |
| H21 | C10 | C11 | H22 | 47.5° | 60.0° |
| H21 | C10 | C11 | H23 | 71.6° | 180.0° |
| H25 | C15 | C14 | H24 | 0.2° | 0.0° |
| H25 | C15 | C16 | H26 | 0.7° | 0.0° |
| H27 | C17 | C16 | H26 | 0.8° | 0.1° |
| H27 | C17 | C18 | H28 | 0.4° | 0.0° |
| H33 | C21 | H31 | H32 | 120.0° | 120.0° |
| H36 | C22 | H35 | H34 | 120.0° | 120.1° |
| H02 | C24 | C23 | H39 | 45.7° | 65.4° |
| H02 | C24 | C23 | H38 | 75.0° | 174.6° |
| H02 | C24 | C27 | H05 | 104.5° | 123.9° |
| H04 | C26 | C25 | H03 | 162.9° | 160.2° |
| H04 | C26 | C27 | H05 | 37.3° | 21.4° |
| H04 | C26 | O14 | H41 | 58.2° | 56.3° |
| H08 | C01 | C02 | H09 | 173.5° | 60.0° |
| H08 | C01 | C02 | H10 | 64.0° | 180.0° |
| H08 | C01 | N01 | H06 | 69.7° | 120.0° |
| H07 | C01 | C02 | H09 | 54.3° | 180.0° |
| H07 | C01 | C02 | H10 | 176.9° | 60.0° |
| H07 | C01 | N01 | H06 | 171.2° | 120.0° |
| H09 | C02 | N02 | H11 | 163.6° | 120.0° |
| H10 | C02 | N02 | H11 | 73.8° | 120.0° |
| H12 | C04 | C05 | H14 | 157.7° | 180.0° |
| H12 | C04 | C05 | H15 | 37.8° | 60.0° |
| H13 | C04 | C05 | H14 | 82.3° | 60.0° |
| H13 | C04 | C05 | H15 | 157.9° | 180.0° |
| H14 | C05 | N03 | H16 | 35.1° | 120.0° |
| H15 | C05 | N03 | H16 | 154.9° | 120.0° |
| H01 | C07 | O01 | H17 | 34.7° | 180.0° |
