A1EXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | N20 | sing | 1.47Å | 1.49Å | |
| C34 | N20 | sing | 1.47Å | 1.49Å | |
| N20 | C11 | sing | 1.39Å | 1.31Å | |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| O16 | C13 | sing | 1.35Å | 1.37Å | |
| O16 | C17 | sing | 1.35Å | 1.45Å | |
| C13 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| O22 | C17 | doub | 1.22Å | 1.20Å | |
| C17 | C18 | sing | 1.47Å | 1.52Å | |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.47Å | |
| C18 | C19 | doub | 1.39Å | 1.36Å | |
| C18 | C21 | sing | 1.47Å | 1.40Å | |
| C29 | C28 | sing | 1.53Å | 1.58Å | |
| C29 | N23 | sing | 1.47Å | 1.50Å | |
| C28 | N27 | sing | 1.47Å | 1.51Å | |
| C21 | N23 | sing | 1.35Å | 1.41Å | |
| C21 | O24 | doub | 1.22Å | 1.23Å | |
| N23 | C25 | sing | 1.47Å | 1.48Å | |
| O32 | S30 | doub | 1.42Å | 1.44Å | |
| N27 | S30 | sing | 1.66Å | 1.74Å | |
| N27 | C26 | sing | 1.47Å | 1.48Å | |
| C06 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C01 | doub | 1.36Å | 1.43Å | Aromatic |
| S30 | C01 | sing | 1.76Å | 1.84Å | |
| S30 | O31 | doub | 1.42Å | 1.45Å | |
| C05 | C04 | doub | 1.37Å | 1.43Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C04 | N55 | sing | 1.39Å | 1.32Å | |
| C04 | C03 | sing | 1.46Å | 1.43Å | Aromatic |
| N55 | C35 | sing | 1.40Å | 1.31Å | |
| C02 | C03 | sing | 1.48Å | 1.49Å | Aromatic |
| C02 | N07 | doub | 1.31Å | 1.34Å | Aromatic |
| C03 | N09 | doub | 1.31Å | 1.34Å | Aromatic |
| C40 | C35 | doub | 1.39Å | 1.42Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
| N07 | O08 | sing | 1.22Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.39Å | 1.41Å | Aromatic |
| N09 | O08 | sing | 1.21Å | 1.39Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C41 | sing | 1.51Å | 1.53Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C42 | S53 | sing | 1.81Å | 1.85Å | |
| S53 | C1 | sing | 1.81Å | 1.84Å | |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C10 | H41 | sing | 1.08Å | 1.08Å | |
| C12 | H42 | sing | 1.08Å | 1.08Å | |
| C15 | H43 | sing | 1.08Å | 1.08Å | |
| C19 | H44 | sing | 1.08Å | 1.08Å | |
| C05 | H45 | sing | 1.08Å | 1.08Å | |
| C06 | H46 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.08Å | 1.08Å | |
| C37 | H22 | sing | 1.08Å | 1.08Å | |
| C39 | H23 | sing | 1.08Å | 1.08Å | |
| C40 | H24 | sing | 1.08Å | 1.08Å | |
| C41 | H25 | sing | 1.09Å | 1.10Å | |
| C41 | H26 | sing | 1.09Å | 1.10Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å | |
| C42 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N55 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | N20 | C34 | 114.6° | 120.0° |
| C33 | N20 | C11 | 123.1° | 120.0° |
| N20 | C33 | H15 | 109.5° | 109.4° |
| N20 | C33 | H16 | 109.5° | 109.5° |
| N20 | C33 | H17 | 109.5° | 109.5° |
| C34 | N20 | C11 | 122.3° | 120.0° |
| N20 | C34 | H18 | 109.5° | 109.4° |
| N20 | C34 | H19 | 109.5° | 109.5° |
| N20 | C34 | H20 | 109.5° | 109.4° |
| N20 | C11 | C12 | 122.0° | 119.7° |
| N20 | C11 | C10 | 121.9° | 119.8° |
| C11 | C12 | C13 | 122.0° | 119.8° |
| C12 | C11 | C10 | 116.1° | 120.4° |
| C11 | C12 | H42 | 119.0° | 120.1° |
| C12 | C13 | O16 | 117.5° | 120.2° |
| C12 | C13 | C14 | 120.6° | 119.6° |
| C13 | C12 | H42 | 119.0° | 120.1° |
| C11 | C10 | C15 | 121.9° | 120.5° |
| C11 | C10 | H41 | 119.0° | 119.8° |
| C13 | O16 | C17 | 119.7° | 116.3° |
| O16 | C13 | C14 | 121.9° | 120.2° |
| O16 | C17 | O22 | 118.4° | 121.1° |
| O16 | C17 | C18 | 118.7° | 117.9° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C13 | C14 | C19 | 119.9° | 119.8° |
| C10 | C15 | C14 | 120.8° | 119.9° |
| C15 | C10 | H41 | 119.1° | 119.7° |
| C10 | C15 | H43 | 119.6° | 120.1° |
| O22 | C17 | C18 | 122.8° | 121.0° |
| C17 | C18 | C19 | 117.7° | 117.3° |
| C17 | C18 | C21 | 125.3° | 121.3° |
| C15 | C14 | C19 | 121.5° | 120.4° |
| C14 | C15 | H43 | 119.6° | 120.0° |
| C14 | C19 | C18 | 121.1° | 118.0° |
| C14 | C19 | H44 | 119.4° | 121.0° |
| C19 | C18 | C21 | 116.5° | 121.4° |
| C18 | C19 | H44 | 119.5° | 121.0° |
| C18 | C21 | N23 | 131.3° | 120.0° |
| C18 | C21 | O24 | 114.1° | 120.0° |
| C28 | C29 | N23 | 118.9° | 108.9° |
| C29 | C28 | N27 | 119.0° | 108.7° |
| C29 | C28 | H11 | 107.0° | 109.7° |
| C29 | C28 | H12 | 107.0° | 109.6° |
| C28 | C29 | H13 | 107.1° | 109.6° |
| C28 | C29 | H14 | 107.1° | 109.6° |
| C29 | N23 | C21 | 132.6° | 120.6° |
| C29 | N23 | C25 | 106.3° | 118.8° |
| N23 | C29 | H13 | 107.1° | 109.7° |
| N23 | C29 | H14 | 107.1° | 109.3° |
| C28 | N27 | S30 | 131.3° | 120.5° |
| C28 | N27 | C26 | 104.6° | 118.9° |
| N27 | C28 | H11 | 107.0° | 109.6° |
| N27 | C28 | H12 | 107.0° | 109.6° |
| N23 | C21 | O24 | 114.6° | 120.0° |
| C21 | N23 | C25 | 121.1° | 120.6° |
| N23 | C25 | C26 | 112.7° | 108.6° |
| N23 | C25 | H7 | 108.6° | 109.7° |
| N23 | C25 | H8 | 108.7° | 109.6° |
| O32 | S30 | N27 | 108.0° | 106.4° |
| O32 | S30 | C01 | 109.6° | 106.4° |
| O32 | S30 | O31 | 101.4° | 123.2° |
| S30 | N27 | C26 | 116.9° | 120.6° |
| N27 | S30 | C01 | 126.6° | 107.2° |
| N27 | S30 | O31 | 105.5° | 106.4° |
| N27 | C26 | C25 | 116.4° | 108.6° |
| N27 | C26 | H9 | 107.7° | 109.7° |
| N27 | C26 | H10 | 107.7° | 109.8° |
| C05 | C06 | C01 | 125.0° | 122.7° |
| C06 | C05 | C04 | 125.9° | 121.8° |
| C06 | C05 | H45 | 117.0° | 119.1° |
| C05 | C06 | H46 | 117.5° | 118.7° |
| C06 | C01 | S30 | 120.2° | 120.0° |
| C06 | C01 | C02 | 110.6° | 120.1° |
| C01 | C06 | H46 | 117.5° | 118.6° |
| C01 | S30 | O31 | 102.5° | 106.4° |
| S30 | C01 | C02 | 129.1° | 120.0° |
| C05 | C04 | N55 | 117.2° | 120.7° |
| C05 | C04 | C03 | 110.6° | 118.6° |
| C04 | C05 | H45 | 117.0° | 119.1° |
| C01 | C02 | C03 | 124.3° | 118.6° |
| C01 | C02 | N07 | 128.4° | 138.7° |
| C26 | C25 | H7 | 108.6° | 109.6° |
| C26 | C25 | H8 | 108.6° | 109.6° |
| C25 | C26 | H9 | 107.7° | 109.6° |
| C25 | C26 | H10 | 107.7° | 109.6° |
| N55 | C04 | C03 | 132.2° | 120.7° |
| C04 | N55 | C35 | 140.0° | 120.0° |
| C04 | N55 | H40 | 110.0° | 120.0° |
| C04 | C03 | C02 | 123.6° | 118.3° |
| C04 | C03 | N09 | 128.5° | 138.8° |
| N55 | C35 | C40 | 129.0° | 120.1° |
| N55 | C35 | C36 | 114.7° | 120.0° |
| C35 | N55 | H40 | 110.0° | 120.0° |
| C03 | C02 | N07 | 107.4° | 102.7° |
| C02 | C03 | N09 | 107.9° | 102.9° |
| C02 | N07 | O08 | 106.3° | 109.1° |
| C03 | N09 | O08 | 106.0° | 109.1° |
| C35 | C40 | C39 | 120.7° | 119.9° |
| C40 | C35 | C36 | 115.6° | 119.9° |
| C35 | C40 | H24 | 119.7° | 120.0° |
| C40 | C39 | C38 | 122.2° | 120.1° |
| C40 | C39 | H23 | 118.9° | 119.9° |
| C39 | C40 | H24 | 119.6° | 120.1° |
| N07 | O08 | N09 | 112.4° | 116.2° |
| C35 | C36 | C37 | 124.1° | 119.9° |
| C35 | C36 | H21 | 118.0° | 120.1° |
| C39 | C38 | C37 | 117.0° | 120.2° |
| C39 | C38 | C41 | 120.6° | 119.9° |
| C38 | C39 | H23 | 118.9° | 120.0° |
| C36 | C37 | C38 | 120.3° | 120.1° |
| C37 | C36 | H21 | 118.0° | 120.0° |
| C36 | C37 | H22 | 119.8° | 119.9° |
| C37 | C38 | C41 | 122.4° | 119.9° |
| C38 | C37 | H22 | 119.8° | 120.0° |
| C38 | C41 | C42 | 121.9° | 109.5° |
| C38 | C41 | H25 | 106.2° | 109.5° |
| C38 | C41 | H26 | 106.3° | 109.5° |
| C41 | C42 | S53 | 103.6° | 109.5° |
| C42 | C41 | H25 | 106.3° | 109.5° |
| C42 | C41 | H26 | 106.3° | 109.4° |
| C41 | C42 | H27 | 110.9° | 109.5° |
| C41 | C42 | H28 | 110.9° | 109.4° |
| C42 | S53 | C1 | 118.1° | 103.0° |
| S53 | C42 | H27 | 110.9° | 109.5° |
| S53 | C42 | H28 | 110.9° | 109.4° |
| S53 | C1 | O5 | 112.8° | 109.5° |
| S53 | C1 | C2 | 107.1° | 109.5° |
| S53 | C1 | H1 | 106.7° | 109.5° |
| C1 | O5 | C5 | 115.9° | 114.1° |
| O5 | C1 | C2 | 108.9° | 109.4° |
| O5 | C1 | H1 | 111.3° | 109.5° |
| O5 | C5 | C6 | 113.2° | 109.5° |
| O5 | C5 | C4 | 110.0° | 109.4° |
| O5 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | O6 | 109.3° | 109.5° |
| C6 | C5 | C4 | 108.9° | 109.4° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C1 | C2 | O2 | 108.5° | 109.5° |
| C1 | C2 | C3 | 112.0° | 109.2° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| C2 | C1 | H1 | 110.0° | 109.5° |
| C5 | C4 | O4 | 107.3° | 109.6° |
| C5 | C4 | C3 | 110.6° | 109.2° |
| C4 | C5 | H5 | 107.9° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| O4 | C4 | C3 | 111.3° | 109.5° |
| O4 | C4 | H4 | 110.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O2 | C2 | C3 | 111.7° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 109.9° | 109.1° |
| C2 | C3 | O3 | 113.4° | 109.6° |
| C2 | C3 | H3 | 107.4° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C4 | C3 | O3 | 109.4° | 109.6° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 107.5° | 109.6° |
| O3 | C3 | H3 | 109.0° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H7 | C25 | H8 | 109.5° | 109.7° |
| H9 | C26 | H10 | 109.4° | 109.6° |
| H11 | C28 | H12 | 109.5° | 109.7° |
| H13 | C29 | H14 | 109.5° | 109.8° |
| H15 | C33 | H16 | 109.5° | 109.5° |
| H15 | C33 | H17 | 109.4° | 109.5° |
| H16 | C33 | H17 | 109.5° | 109.5° |
| H18 | C34 | H19 | 109.4° | 109.5° |
| H18 | C34 | H20 | 109.4° | 109.5° |
| H19 | C34 | H20 | 109.5° | 109.5° |
| H25 | C41 | H26 | 109.5° | 109.5° |
| H27 | C42 | H28 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | N20 | C34 | C11 | 178.3° | 180.0° |
| C33 | N20 | C11 | C12 | 34.1° | 179.9° |
| C33 | N20 | C11 | C10 | 147.4° | 0.0° |
| N20 | C33 | H15 | H16 | 120.0° | 120.0° |
| N20 | C33 | H15 | H17 | 120.0° | 120.0° |
| N20 | C33 | H16 | H17 | 120.0° | 120.1° |
| C33 | N20 | C34 | H18 | 180.0° | 90.0° |
| C33 | N20 | C34 | H19 | 60.0° | 30.0° |
| C33 | N20 | C34 | H20 | 60.0° | 150.0° |
| C34 | N20 | C11 | C12 | 144.1° | 0.1° |
| C34 | N20 | C11 | C10 | 34.5° | 180.0° |
| C34 | N20 | C33 | H15 | 180.0° | 90.0° |
| C34 | N20 | C33 | H16 | 60.0° | 30.0° |
| C34 | N20 | C33 | H17 | 60.0° | 150.0° |
| N20 | C34 | H18 | H19 | 120.0° | 120.0° |
| N20 | C34 | H18 | H20 | 120.0° | 119.9° |
| N20 | C34 | H19 | H20 | 120.0° | 120.0° |
| N20 | C11 | C12 | C10 | 178.6° | 179.9° |
| N20 | C11 | C12 | C13 | 179.0° | 179.8° |
| N20 | C11 | C10 | C15 | 179.0° | 179.5° |
| N20 | C11 | C10 | H41 | 1.0° | 0.3° |
| N20 | C11 | C12 | H42 | 1.0° | 0.2° |
| C11 | N20 | C33 | H15 | 1.7° | 90.0° |
| C11 | N20 | C33 | H16 | 121.8° | 150.0° |
| C11 | N20 | C33 | H17 | 118.3° | 30.0° |
| C11 | N20 | C34 | H18 | 1.7° | 90.0° |
| C11 | N20 | C34 | H19 | 118.2° | 150.0° |
| C11 | N20 | C34 | H20 | 121.7° | 30.0° |
| C11 | C12 | C13 | H42 | 180.0° | 180.0° |
| C11 | C12 | C13 | O16 | 180.0° | 177.8° |
| C11 | C12 | C13 | C14 | 0.3° | 1.2° |
| C12 | C11 | C10 | C15 | 0.4° | 0.6° |
| C12 | C11 | C10 | H41 | 179.6° | 179.6° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C12 | C13 | O16 | C14 | 179.7° | 179.0° |
| C12 | C13 | O16 | C17 | 171.7° | 152.4° |
| C12 | C13 | C14 | C15 | 0.1° | 2.3° |
| C12 | C13 | C14 | C19 | 179.9° | 176.9° |
| C11 | C10 | C15 | H41 | 180.0° | 179.8° |
| C11 | C10 | C15 | C14 | 0.2° | 0.5° |
| C10 | C11 | C12 | H42 | 179.6° | 179.7° |
| C11 | C10 | C15 | H43 | 179.8° | 179.9° |
| C13 | O16 | C17 | O22 | 167.8° | 140.7° |
| C13 | O16 | C17 | C18 | 11.0° | 39.2° |
| O16 | C13 | C14 | C15 | 179.8° | 176.7° |
| O16 | C13 | C14 | C19 | 0.4° | 4.2° |
| O16 | C13 | C12 | H42 | 0.0° | 2.2° |
| C17 | O16 | C13 | C14 | 8.6° | 28.6° |
| O16 | C17 | O22 | C18 | 178.8° | 180.0° |
| O16 | C17 | C18 | C19 | 5.3° | 25.9° |
| O16 | C17 | C18 | C21 | 167.0° | 154.2° |
| C13 | C14 | C15 | C10 | 0.1° | 2.0° |
| C13 | C14 | C15 | C19 | 179.8° | 179.2° |
| C13 | C14 | C19 | C18 | 5.5° | 9.1° |
| C14 | C13 | C12 | H42 | 179.7° | 178.8° |
| C13 | C14 | C15 | H43 | 179.9° | 178.5° |
| C13 | C14 | C19 | H44 | 174.5° | 171.0° |
| C10 | C15 | C14 | H43 | 180.0° | 179.6° |
| C10 | C15 | C14 | C19 | 179.9° | 177.2° |
| O22 | C17 | C18 | C19 | 173.6° | 154.1° |
| O22 | C17 | C18 | C21 | 14.2° | 25.8° |
| C17 | C18 | C19 | C14 | 2.8° | 1.4° |
| C17 | C18 | C19 | C21 | 172.9° | 180.0° |
| C17 | C18 | C21 | N23 | 27.5° | 99.5° |
| C17 | C18 | C21 | O24 | 154.8° | 80.5° |
| C17 | C18 | C19 | H44 | 177.2° | 178.5° |
| C15 | C14 | C19 | C18 | 174.2° | 170.1° |
| C14 | C15 | C10 | H41 | 179.8° | 179.2° |
| C15 | C14 | C19 | H44 | 5.8° | 9.8° |
| C14 | C19 | C18 | H44 | 180.0° | 179.9° |
| C14 | C19 | C18 | C21 | 175.7° | 178.6° |
| C19 | C14 | C15 | H43 | 0.1° | 2.4° |
| C19 | C18 | C21 | N23 | 144.8° | 80.5° |
| C19 | C18 | C21 | O24 | 32.9° | 99.4° |
| C18 | C21 | N23 | C29 | 1.7° | 5.2° |
| C18 | C21 | N23 | O24 | 177.7° | 180.0° |
| C18 | C21 | N23 | C25 | 177.0° | 174.6° |
| C21 | C18 | C19 | H44 | 4.3° | 1.5° |
| C28 | C29 | N23 | H13 | 121.4° | 119.9° |
| C28 | C29 | N23 | H14 | 121.3° | 119.7° |
| C29 | C28 | N27 | H11 | 121.4° | 119.8° |
| C29 | C28 | N27 | H12 | 121.4° | 119.8° |
| C28 | C29 | N23 | C21 | 168.9° | 124.8° |
| C28 | C29 | N23 | C25 | 12.2° | 55.0° |
| C29 | C28 | N27 | S30 | 129.5° | 124.9° |
| C29 | C28 | N27 | C26 | 18.9° | 55.1° |
| C29 | C28 | H11 | H12 | 115.7° | 120.4° |
| C28 | C29 | H13 | H14 | 115.7° | 120.4° |
| N23 | C29 | C28 | N27 | 47.6° | 49.2° |
| C29 | N23 | C21 | C25 | 178.7° | 179.8° |
| C29 | N23 | C21 | O24 | 179.5° | 174.8° |
| C29 | N23 | C25 | C26 | 40.0° | 55.0° |
| C29 | N23 | C25 | H7 | 160.5° | 64.7° |
| C29 | N23 | C25 | H8 | 80.5° | 174.8° |
| N23 | C29 | C28 | H11 | 73.7° | 169.0° |
| N23 | C29 | C28 | H12 | 169.0° | 70.5° |
| N23 | C29 | H13 | H14 | 115.7° | 120.1° |
| C28 | N27 | S30 | O32 | 60.5° | 23.5° |
| C28 | N27 | S30 | C26 | 145.3° | 180.0° |
| C28 | N27 | S30 | C01 | 72.5° | 90.0° |
| C28 | N27 | S30 | O31 | 168.4° | 156.5° |
| C28 | N27 | C26 | C25 | 35.1° | 55.2° |
| C28 | N27 | C26 | H9 | 156.1° | 175.0° |
| C28 | N27 | C26 | H10 | 85.9° | 64.6° |
| N27 | C28 | H11 | H12 | 115.7° | 120.3° |
| N27 | C28 | C29 | H13 | 73.7° | 169.2° |
| N27 | C28 | C29 | H14 | 168.9° | 70.3° |
| C21 | N23 | C25 | C26 | 139.0° | 124.8° |
| C21 | N23 | C25 | H7 | 18.6° | 115.5° |
| C21 | N23 | C25 | H8 | 100.5° | 5.0° |
| C21 | N23 | C29 | H13 | 69.7° | 4.9° |
| C21 | N23 | C29 | H14 | 47.6° | 115.5° |
| O24 | C21 | N23 | C25 | 0.7° | 5.4° |
| N23 | C25 | C26 | N27 | 73.2° | 49.4° |
| N23 | C25 | C26 | H7 | 120.5° | 119.8° |
| N23 | C25 | C26 | H8 | 120.5° | 119.7° |
| N23 | C25 | H7 | H8 | 118.5° | 120.4° |
| N23 | C25 | C26 | H9 | 165.7° | 169.2° |
| N23 | C25 | C26 | H10 | 47.8° | 70.5° |
| C25 | N23 | C29 | H13 | 109.1° | 174.8° |
| C25 | N23 | C29 | H14 | 133.5° | 64.8° |
| O32 | S30 | N27 | C01 | 133.0° | 113.6° |
| O32 | S30 | N27 | O31 | 107.9° | 132.9° |
| O32 | S30 | N27 | C26 | 84.8° | 156.4° |
| O32 | S30 | C01 | C06 | 21.4° | 1.2° |
| O32 | S30 | C01 | O31 | 107.1° | 133.0° |
| O32 | S30 | C01 | C02 | 161.9° | 178.5° |
| N27 | S30 | C01 | C06 | 153.8° | 114.8° |
| N27 | S30 | C01 | O31 | 120.4° | 113.5° |
| N27 | S30 | C01 | C02 | 29.5° | 65.0° |
| S30 | N27 | C26 | C25 | 171.1° | 124.8° |
| S30 | N27 | C26 | H9 | 50.1° | 5.0° |
| S30 | N27 | C26 | H10 | 67.9° | 115.4° |
| S30 | N27 | C28 | H11 | 109.2° | 5.1° |
| S30 | N27 | C28 | H12 | 8.1° | 115.4° |
| C26 | N27 | S30 | C01 | 142.2° | 90.0° |
| C26 | N27 | S30 | O31 | 23.0° | 23.5° |
| N27 | C26 | C25 | H9 | 121.0° | 119.8° |
| N27 | C26 | C25 | H10 | 121.0° | 120.0° |
| N27 | C26 | C25 | H7 | 166.3° | 70.4° |
| N27 | C26 | C25 | H8 | 47.3° | 169.2° |
| N27 | C26 | H9 | H10 | 116.9° | 120.6° |
| C26 | N27 | C28 | H11 | 102.5° | 174.9° |
| C26 | N27 | C28 | H12 | 140.3° | 64.7° |
| C05 | C06 | C01 | H46 | 180.0° | 179.9° |
| C05 | C06 | C01 | S30 | 178.8° | 179.7° |
| C06 | C05 | C04 | H45 | 180.0° | 180.0° |
| C05 | C06 | C01 | C02 | 1.6° | 0.0° |
| C06 | C05 | C04 | N55 | 179.3° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C06 | C01 | S30 | C02 | 176.7° | 179.7° |
| C06 | C01 | S30 | O31 | 85.7° | 131.7° |
| C01 | C06 | C05 | C04 | 1.4° | 0.0° |
| C06 | C01 | C02 | C03 | 1.6° | 0.0° |
| C06 | C01 | C02 | N07 | 179.5° | 180.0° |
| C01 | C06 | C05 | H45 | 178.5° | 179.9° |
| S30 | C01 | C02 | C03 | 178.5° | 179.7° |
| S30 | C01 | C02 | N07 | 2.6° | 0.3° |
| S30 | C01 | C06 | H46 | 1.1° | 0.2° |
| O31 | S30 | C01 | C02 | 90.9° | 48.5° |
| C05 | C04 | N55 | C03 | 178.0° | 180.0° |
| C05 | C04 | N55 | C35 | 169.0° | 7.5° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C05 | C04 | C03 | N09 | 179.5° | 180.0° |
| C04 | C05 | C06 | H46 | 178.6° | 180.0° |
| C05 | C04 | N55 | H40 | 11.1° | 172.6° |
| C01 | C02 | C03 | C04 | 1.4° | 0.0° |
| C01 | C02 | C03 | N07 | 179.1° | 180.0° |
| C01 | C02 | C03 | N09 | 178.9° | 180.0° |
| C01 | C02 | N07 | O08 | 178.9° | 179.9° |
| C02 | C01 | C06 | H46 | 178.4° | 180.0° |
| C26 | C25 | H7 | H8 | 118.5° | 120.4° |
| C25 | C26 | H9 | H10 | 116.8° | 120.2° |
| C04 | N55 | C35 | H40 | 180.0° | 179.9° |
| N55 | C04 | C03 | C02 | 178.9° | 180.0° |
| N55 | C04 | C03 | N09 | 1.4° | 0.0° |
| C04 | N55 | C35 | C40 | 65.6° | 40.5° |
| C04 | N55 | C35 | C36 | 124.7° | 139.8° |
| N55 | C04 | C05 | H45 | 0.7° | 0.1° |
| C03 | C04 | N55 | C35 | 13.0° | 172.6° |
| C04 | C03 | C02 | N09 | 179.7° | 180.0° |
| C04 | C03 | C02 | N07 | 179.6° | 180.0° |
| C04 | C03 | N09 | O08 | 179.6° | 180.0° |
| C03 | C04 | C05 | H45 | 179.1° | 180.0° |
| C03 | C04 | N55 | H40 | 167.0° | 7.3° |
| N55 | C35 | C40 | C36 | 169.7° | 179.8° |
| N55 | C35 | C40 | C39 | 174.1° | 179.7° |
| N55 | C35 | C36 | C37 | 175.4° | 179.7° |
| N55 | C35 | C36 | H21 | 4.6° | 0.3° |
| N55 | C35 | C40 | H24 | 5.9° | 0.3° |
| C03 | C02 | N07 | O08 | 0.1° | 0.0° |
| C02 | C03 | N09 | O08 | 0.1° | 0.0° |
| N07 | C02 | C03 | N09 | 0.1° | 0.0° |
| C02 | N07 | O08 | N09 | 0.0° | 0.1° |
| C03 | N09 | O08 | N07 | 0.0° | 0.1° |
| C35 | C40 | C39 | H24 | 180.0° | 180.0° |
| C35 | C40 | C39 | C38 | 2.7° | 0.0° |
| C40 | C35 | C36 | C37 | 4.3° | 0.0° |
| C40 | C35 | C36 | H21 | 175.7° | 180.0° |
| C35 | C40 | C39 | H23 | 177.3° | 180.0° |
| C40 | C35 | N55 | H40 | 114.4° | 139.4° |
| C39 | C40 | C35 | C36 | 4.4° | 0.0° |
| C40 | C39 | C38 | H23 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.4° | 0.0° |
| C40 | C39 | C38 | C41 | 179.9° | 180.0° |
| C35 | C36 | C37 | H21 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 2.2° | 0.1° |
| C35 | C36 | C37 | H22 | 177.9° | 180.0° |
| C36 | C35 | C40 | H24 | 175.6° | 180.0° |
| C36 | C35 | N55 | H40 | 55.3° | 40.3° |
| C39 | C38 | C37 | C36 | 0.1° | 0.0° |
| C39 | C38 | C37 | C41 | 179.7° | 180.0° |
| C39 | C38 | C41 | C42 | 167.9° | 90.0° |
| C39 | C38 | C37 | H22 | 179.9° | 180.0° |
| C38 | C39 | C40 | H24 | 177.3° | 180.0° |
| C39 | C38 | C41 | H25 | 70.4° | 30.0° |
| C39 | C38 | C41 | H26 | 46.2° | 150.0° |
| C36 | C37 | C38 | H22 | 180.0° | 179.9° |
| C36 | C37 | C38 | C41 | 179.8° | 180.0° |
| C37 | C38 | C41 | C42 | 12.4° | 89.9° |
| C38 | C37 | C36 | H21 | 177.8° | 180.0° |
| C37 | C38 | C39 | H23 | 179.6° | 180.0° |
| C37 | C38 | C41 | H25 | 109.3° | 150.0° |
| C37 | C38 | C41 | H26 | 134.1° | 30.0° |
| C38 | C41 | C42 | H25 | 121.7° | 120.0° |
| C38 | C41 | C42 | H26 | 121.7° | 120.0° |
| C38 | C41 | C42 | S53 | 179.8° | 180.0° |
| C41 | C38 | C37 | H22 | 0.2° | 0.1° |
| C41 | C38 | C39 | H23 | 0.1° | 0.0° |
| C38 | C41 | H25 | H26 | 114.4° | 120.0° |
| C38 | C41 | C42 | H27 | 60.8° | 59.9° |
| C38 | C41 | C42 | H28 | 61.2° | 60.0° |
| C41 | C42 | S53 | H27 | 119.0° | 120.1° |
| C41 | C42 | S53 | H28 | 119.0° | 120.0° |
| C41 | C42 | S53 | C1 | 169.4° | 180.0° |
| C42 | C41 | H25 | H26 | 114.4° | 120.0° |
| C41 | C42 | H27 | H28 | 122.7° | 120.0° |
| C42 | S53 | C1 | O5 | 101.6° | 65.0° |
| C42 | S53 | C1 | C2 | 138.6° | 175.0° |
| S53 | C42 | C41 | H25 | 58.5° | 60.0° |
| S53 | C42 | C41 | H26 | 58.1° | 60.0° |
| S53 | C42 | H27 | H28 | 122.8° | 119.9° |
| C42 | S53 | C1 | H1 | 20.9° | 55.0° |
| S53 | C1 | O5 | C2 | 118.7° | 120.0° |
| S53 | C1 | O5 | H1 | 119.8° | 120.0° |
| S53 | C1 | O5 | C5 | 176.0° | 178.8° |
| S53 | C1 | C2 | H1 | 115.5° | 120.0° |
| S53 | C1 | C2 | O2 | 61.1° | 62.5° |
| S53 | C1 | C2 | C3 | 175.1° | 177.6° |
| C1 | S53 | C42 | H27 | 71.6° | 59.9° |
| C1 | S53 | C42 | H28 | 50.4° | 60.0° |
| S53 | C1 | C2 | H2 | 57.1° | 57.7° |
| C1 | O5 | C5 | C6 | 178.5° | 178.9° |
| O5 | C1 | C2 | H1 | 122.2° | 120.0° |
| C1 | O5 | C5 | C4 | 59.5° | 61.2° |
| O5 | C1 | C2 | O2 | 176.6° | 177.5° |
| O5 | C1 | C2 | C3 | 52.9° | 57.6° |
| C1 | O5 | C5 | H5 | 58.6° | 58.8° |
| O5 | C1 | C2 | H2 | 65.1° | 62.3° |
| O5 | C5 | C6 | C4 | 122.6° | 119.9° |
| O5 | C5 | C6 | H5 | 120.5° | 120.1° |
| O5 | C5 | C6 | O6 | 162.5° | 65.1° |
| C5 | O5 | C1 | C2 | 57.3° | 61.2° |
| O5 | C5 | C4 | H5 | 118.7° | 120.0° |
| O5 | C5 | C4 | O4 | 65.8° | 62.3° |
| O5 | C5 | C4 | C3 | 55.9° | 57.6° |
| O5 | C5 | C4 | H4 | 174.9° | 177.5° |
| C5 | O5 | C1 | H1 | 64.2° | 58.8° |
| O5 | C5 | C6 | H61 | 77.5° | 175.0° |
| O5 | C5 | C6 | H62 | 42.5° | 54.9° |
| C5 | C6 | O6 | H61 | 120.0° | 119.9° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 116.8° | 120.0° |
| C6 | C5 | C4 | O4 | 58.8° | 57.7° |
| C6 | C5 | C4 | C3 | 179.6° | 177.6° |
| C6 | C5 | C4 | H4 | 60.6° | 62.5° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | C4 | 74.9° | 175.0° |
| O6 | C6 | C5 | H5 | 42.0° | 55.0° |
| O6 | C6 | H61 | H62 | 120.1° | 120.0° |
| C1 | C2 | O2 | C3 | 123.9° | 119.7° |
| C1 | C2 | O2 | H2 | 117.1° | 120.2° |
| C1 | C2 | C3 | H2 | 118.1° | 119.9° |
| C1 | C2 | C3 | C4 | 53.1° | 56.9° |
| C1 | C2 | C3 | O3 | 175.9° | 176.9° |
| C1 | C2 | C3 | H3 | 63.6° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C5 | C4 | O4 | C3 | 121.2° | 119.7° |
| C5 | C4 | O4 | H4 | 118.3° | 120.2° |
| C5 | C4 | C3 | C2 | 54.0° | 56.9° |
| C5 | C4 | C3 | H4 | 119.1° | 119.9° |
| C5 | C4 | C3 | O3 | 179.1° | 176.9° |
| C5 | C4 | C3 | H3 | 62.6° | 62.9° |
| C4 | C5 | C6 | H61 | 45.1° | 55.0° |
| C4 | C5 | C6 | H62 | 165.1° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| O4 | C4 | C3 | C2 | 65.3° | 63.0° |
| O4 | C4 | C3 | H4 | 121.6° | 120.1° |
| O4 | C4 | C3 | O3 | 59.9° | 56.9° |
| O4 | C4 | C5 | H5 | 175.6° | 177.7° |
| O4 | C4 | C3 | H3 | 178.2° | 177.1° |
| O2 | C2 | C3 | H2 | 120.0° | 120.2° |
| O2 | C2 | C3 | C4 | 175.0° | 176.9° |
| O2 | C2 | C3 | O3 | 62.2° | 63.2° |
| O2 | C2 | C3 | H3 | 58.4° | 57.0° |
| O2 | C2 | C1 | H1 | 54.4° | 57.5° |
| C2 | C3 | C4 | O3 | 125.1° | 119.9° |
| C2 | C3 | C4 | H3 | 116.6° | 119.9° |
| C2 | C3 | O3 | H3 | 119.6° | 120.1° |
| C2 | C3 | C4 | H4 | 173.1° | 176.9° |
| C3 | C2 | C1 | H1 | 69.4° | 62.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C3 | C2 | O2 | HO2 | 56.0° | 179.7° |
| C4 | C3 | O3 | H3 | 117.3° | 120.2° |
| C3 | C4 | C5 | H5 | 62.8° | 62.4° |
| C4 | C3 | C2 | H2 | 65.0° | 63.0° |
| C3 | C4 | O4 | HO4 | 58.8° | 60.0° |
| C4 | C3 | O3 | HO3 | 56.9° | 179.5° |
| O3 | C3 | C4 | H4 | 61.8° | 63.2° |
| O3 | C3 | C2 | H2 | 57.8° | 57.0° |
| H41 | C10 | C15 | H43 | 0.2° | 0.3° |
| H45 | C05 | C06 | H46 | 1.5° | 0.0° |
| H7 | C25 | C26 | H9 | 45.3° | 49.5° |
| H7 | C25 | C26 | H10 | 72.7° | 169.7° |
| H8 | C25 | C26 | H9 | 73.8° | 71.0° |
| H8 | C25 | C26 | H10 | 168.3° | 49.2° |
| H11 | C28 | C29 | H13 | 164.9° | 71.1° |
| H11 | C28 | C29 | H14 | 47.6° | 49.5° |
| H12 | C28 | C29 | H13 | 47.6° | 49.4° |
| H12 | C28 | C29 | H14 | 69.7° | 169.9° |
| H15 | C33 | H16 | H17 | 120.0° | 120.0° |
| H18 | C34 | H19 | H20 | 119.9° | 120.0° |
| H21 | C36 | C37 | H22 | 2.2° | 0.0° |
| H23 | C39 | C40 | H24 | 2.7° | 0.0° |
| H25 | C41 | C42 | H27 | 177.5° | 179.9° |
| H25 | C41 | C42 | H28 | 60.6° | 60.0° |
| H26 | C41 | C42 | H27 | 61.0° | 60.1° |
| H26 | C41 | C42 | H28 | 177.1° | 180.0° |
| H5 | C5 | C4 | H4 | 56.2° | 57.5° |
| H5 | C5 | C6 | H61 | 161.9° | 65.0° |
| H5 | C5 | C6 | H62 | 78.0° | 175.0° |
| H4 | C4 | C3 | H3 | 56.5° | 57.0° |
| H4 | C4 | O4 | HO4 | 61.8° | 60.1° |
| H3 | C3 | C2 | H2 | 178.4° | 177.1° |
| H3 | C3 | O3 | HO3 | 60.4° | 60.3° |
| H2 | C2 | C1 | H1 | 172.6° | 177.7° |
| H2 | C2 | O2 | HO2 | 62.9° | 60.1° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
