A1EX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | O08 | sing | 1.21Å | 1.39Å | Aromatic |
| N09 | C03 | doub | 1.31Å | 1.34Å | Aromatic |
| O08 | N07 | sing | 1.21Å | 1.39Å | Aromatic |
| N35 | C04 | sing | 1.39Å | 1.27Å | |
| N35 | C36 | sing | 1.40Å | 1.27Å | |
| C03 | C04 | sing | 1.46Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.46Å | Aromatic |
| N07 | C02 | doub | 1.31Å | 1.34Å | Aromatic |
| C04 | C05 | doub | 1.37Å | 1.41Å | Aromatic |
| C36 | C41 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| C01 | S30 | sing | 1.76Å | 1.79Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| C40 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| O32 | S30 | doub | 1.42Å | 1.45Å | |
| S30 | O31 | doub | 1.42Å | 1.44Å | |
| S30 | N27 | sing | 1.66Å | 1.70Å | |
| C38 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | S42 | sing | 1.76Å | 1.82Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | S42 | sing | 1.81Å | 1.82Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N27 | C26 | sing | 1.47Å | 1.48Å | |
| N27 | C28 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C25 | N23 | sing | 1.47Å | 1.47Å | |
| C29 | N23 | sing | 1.47Å | 1.48Å | |
| N23 | C21 | sing | 1.35Å | 1.38Å | |
| C21 | O24 | doub | 1.22Å | 1.21Å | |
| C21 | C18 | sing | 1.47Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.34Å | |
| C19 | C14 | sing | 1.41Å | 1.46Å | |
| C15 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.50Å | |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | O22 | doub | 1.22Å | 1.21Å | |
| C17 | O16 | sing | 1.35Å | 1.43Å | |
| C13 | O16 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N20 | sing | 1.39Å | 1.28Å | |
| C33 | N20 | sing | 1.46Å | 1.47Å | |
| N20 | C34 | sing | 1.47Å | 1.47Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C37 | H44 | sing | 1.08Å | 1.08Å | |
| C41 | H45 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C34 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C38 | H25 | sing | 1.08Å | 1.08Å | |
| C40 | H26 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N35 | H32 | sing | 0.97Å | 1.00Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | N09 | C03 | 105.7° | 109.1° |
| N09 | O08 | N07 | 112.1° | 116.3° |
| N09 | C03 | C04 | 129.7° | 138.9° |
| N09 | C03 | C02 | 108.3° | 102.9° |
| O08 | N07 | C02 | 105.8° | 109.1° |
| C04 | N35 | C36 | 111.1° | 120.0° |
| N35 | C04 | C03 | 125.4° | 120.7° |
| N35 | C04 | C05 | 120.6° | 120.7° |
| C04 | N35 | H32 | 124.4° | 120.0° |
| N35 | C36 | C41 | 121.4° | 120.0° |
| N35 | C36 | C37 | 118.7° | 120.0° |
| C36 | N35 | H32 | 124.5° | 120.0° |
| C04 | C03 | C02 | 122.0° | 118.2° |
| C03 | C04 | C05 | 113.9° | 118.6° |
| C03 | C02 | N07 | 108.2° | 102.6° |
| C03 | C02 | C01 | 122.5° | 118.6° |
| N07 | C02 | C01 | 129.3° | 138.8° |
| C04 | C05 | C06 | 124.1° | 121.7° |
| C04 | C05 | H8 | 117.9° | 119.1° |
| C41 | C36 | C37 | 119.8° | 120.0° |
| C36 | C41 | C40 | 119.7° | 120.0° |
| C36 | C41 | H45 | 120.2° | 120.0° |
| C36 | C37 | C38 | 120.3° | 120.0° |
| C36 | C37 | H44 | 119.9° | 120.0° |
| C41 | C40 | C39 | 120.4° | 120.0° |
| C40 | C41 | H45 | 120.2° | 120.0° |
| C41 | C40 | H26 | 119.8° | 120.0° |
| C02 | C01 | C06 | 114.4° | 120.2° |
| C02 | C01 | S30 | 125.1° | 120.0° |
| C05 | C06 | C01 | 123.0° | 122.7° |
| C06 | C05 | H8 | 117.9° | 119.1° |
| C05 | C06 | H9 | 118.5° | 118.6° |
| C37 | C38 | C39 | 120.1° | 120.0° |
| C38 | C37 | H44 | 119.8° | 120.0° |
| C37 | C38 | H25 | 119.9° | 120.0° |
| C06 | C01 | S30 | 120.5° | 119.9° |
| C01 | C06 | H9 | 118.5° | 118.7° |
| C01 | S30 | O32 | 111.0° | 106.4° |
| C01 | S30 | O31 | 107.0° | 106.4° |
| C01 | S30 | N27 | 111.0° | 107.2° |
| O2 | C2 | C1 | 109.2° | 109.5° |
| O2 | C2 | C3 | 108.9° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 113.9° |
| C40 | C39 | C38 | 119.8° | 120.0° |
| C40 | C39 | S42 | 122.0° | 120.0° |
| C39 | C40 | H26 | 119.8° | 120.0° |
| O32 | S30 | O31 | 110.6° | 123.2° |
| O32 | S30 | N27 | 111.0° | 106.4° |
| O31 | S30 | N27 | 106.1° | 106.4° |
| S30 | N27 | C26 | 119.1° | 120.6° |
| S30 | N27 | C28 | 121.6° | 120.6° |
| C38 | C39 | S42 | 118.1° | 120.0° |
| C39 | C38 | H25 | 120.0° | 120.0° |
| C39 | S42 | C1 | 100.3° | 103.0° |
| C1 | C2 | C3 | 113.7° | 109.2° |
| C2 | C1 | O5 | 112.7° | 109.4° |
| C2 | C1 | S42 | 109.5° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C3 | O3 | 108.9° | 109.6° |
| C2 | C3 | C4 | 110.9° | 109.0° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.6° |
| O5 | C1 | S42 | 109.4° | 109.5° |
| C1 | O5 | C5 | 118.6° | 114.1° |
| O5 | C1 | H1 | 110.2° | 109.4° |
| S42 | C1 | H1 | 105.9° | 109.5° |
| O5 | C5 | C4 | 114.1° | 109.4° |
| O5 | C5 | C6 | 110.9° | 109.5° |
| O5 | C5 | H5 | 108.0° | 109.4° |
| O3 | C3 | C4 | 109.1° | 109.5° |
| O3 | C3 | H3 | 110.4° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 109.7° | 109.2° |
| C3 | C4 | O4 | 109.8° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.6° |
| C26 | N27 | C28 | 109.4° | 118.8° |
| N27 | C26 | C25 | 116.0° | 108.7° |
| N27 | C26 | H16 | 107.8° | 109.6° |
| N27 | C26 | H17 | 107.8° | 109.7° |
| N27 | C28 | C29 | 116.1° | 108.7° |
| N27 | C28 | H18 | 107.8° | 109.6° |
| N27 | C28 | H19 | 107.8° | 109.8° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C5 | C4 | O4 | 109.9° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.6° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| C5 | C6 | O6 | 109.6° | 109.5° |
| C6 | C5 | H5 | 106.9° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.4° |
| C26 | C25 | N23 | 110.2° | 108.6° |
| C26 | C25 | H14 | 109.3° | 109.6° |
| C26 | C25 | H15 | 109.2° | 109.7° |
| C25 | C26 | H16 | 107.8° | 109.6° |
| C25 | C26 | H17 | 107.8° | 109.6° |
| C28 | C29 | N23 | 112.5° | 108.6° |
| C29 | C28 | H18 | 107.8° | 109.6° |
| C29 | C28 | H19 | 107.8° | 109.6° |
| C28 | C29 | H20 | 108.7° | 109.6° |
| C28 | C29 | H21 | 108.7° | 109.6° |
| O4 | C4 | H4 | 110.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C25 | N23 | C29 | 106.4° | 118.8° |
| C25 | N23 | C21 | 124.6° | 120.6° |
| N23 | C25 | H14 | 109.3° | 109.6° |
| N23 | C25 | H15 | 109.3° | 109.7° |
| C29 | N23 | C21 | 129.0° | 120.6° |
| N23 | C29 | H20 | 108.8° | 109.6° |
| N23 | C29 | H21 | 108.7° | 109.6° |
| N23 | C21 | O24 | 118.1° | 120.0° |
| N23 | C21 | C18 | 123.0° | 120.0° |
| O24 | C21 | C18 | 118.9° | 120.0° |
| C21 | C18 | C19 | 117.8° | 121.4° |
| C21 | C18 | C17 | 115.1° | 121.4° |
| C18 | C19 | C14 | 118.9° | 118.0° |
| C19 | C18 | C17 | 120.4° | 117.2° |
| C18 | C19 | H13 | 120.5° | 121.0° |
| C19 | C14 | C15 | 122.0° | 120.3° |
| C19 | C14 | C13 | 119.4° | 119.8° |
| C14 | C19 | H13 | 120.5° | 121.1° |
| C14 | C15 | C10 | 120.2° | 119.8° |
| C15 | C14 | C13 | 118.7° | 119.8° |
| C14 | C15 | H12 | 119.9° | 120.1° |
| C15 | C10 | C11 | 121.1° | 120.5° |
| C15 | C10 | H10 | 119.5° | 119.8° |
| C10 | C15 | H12 | 119.9° | 120.1° |
| C18 | C17 | O22 | 121.8° | 121.0° |
| C18 | C17 | O16 | 118.1° | 118.0° |
| C14 | C13 | O16 | 123.3° | 120.3° |
| C14 | C13 | C12 | 121.1° | 119.5° |
| C10 | C11 | C12 | 118.6° | 120.4° |
| C10 | C11 | N20 | 120.3° | 119.8° |
| C11 | C10 | H10 | 119.5° | 119.7° |
| O22 | C17 | O16 | 120.1° | 121.0° |
| C17 | O16 | C13 | 118.7° | 116.3° |
| O16 | C13 | C12 | 115.6° | 120.2° |
| C13 | C12 | C11 | 120.4° | 119.8° |
| C13 | C12 | H11 | 119.8° | 120.2° |
| C12 | C11 | N20 | 121.1° | 119.8° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C11 | N20 | C33 | 119.9° | 120.0° |
| C11 | N20 | C34 | 121.6° | 120.0° |
| C33 | N20 | C34 | 118.5° | 120.0° |
| N20 | C33 | H41 | 109.5° | 109.5° |
| N20 | C33 | H42 | 109.5° | 109.5° |
| N20 | C33 | H43 | 109.5° | 109.5° |
| N20 | C34 | H22 | 109.5° | 109.5° |
| N20 | C34 | H23 | 109.5° | 109.4° |
| N20 | C34 | H24 | 109.5° | 109.5° |
| H41 | C33 | H42 | 109.4° | 109.5° |
| H41 | C33 | H43 | 109.4° | 109.5° |
| H42 | C33 | H43 | 109.5° | 109.4° |
| H14 | C25 | H15 | 109.5° | 109.6° |
| H16 | C26 | H17 | 109.5° | 109.6° |
| H18 | C28 | H19 | 109.4° | 109.6° |
| H20 | C29 | H21 | 109.4° | 109.8° |
| H22 | C34 | H23 | 109.4° | 109.5° |
| H22 | C34 | H24 | 109.5° | 109.5° |
| H23 | C34 | H24 | 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) |
| O08 | N09 | C03 | C04 | 179.4° | 179.9° |
| O08 | N09 | C03 | C02 | 0.1° | 0.2° |
| N09 | O08 | N07 | C02 | 0.0° | 0.1° |
| C03 | N09 | O08 | N07 | 0.1° | 0.3° |
| N09 | C03 | C04 | N35 | 2.3° | 0.1° |
| N09 | C03 | C04 | C02 | 179.5° | 179.8° |
| N09 | C03 | C02 | N07 | 0.1° | 0.2° |
| N09 | C03 | C04 | C05 | 179.9° | 179.9° |
| N09 | C03 | C02 | C01 | 179.8° | 179.9° |
| O08 | N07 | C02 | C03 | 0.0° | 0.0° |
| O08 | N07 | C02 | C01 | 179.9° | 179.9° |
| C04 | N35 | C36 | H32 | 180.0° | 180.0° |
| N35 | C04 | C03 | C05 | 177.6° | 179.8° |
| N35 | C04 | C03 | C02 | 178.2° | 180.0° |
| C04 | N35 | C36 | C41 | 113.8° | 42.1° |
| C04 | N35 | C36 | C37 | 63.0° | 138.0° |
| N35 | C04 | C05 | C06 | 178.1° | 179.8° |
| N35 | C04 | C05 | H8 | 1.8° | 0.2° |
| C36 | N35 | C04 | C03 | 131.1° | 172.8° |
| C36 | N35 | C04 | C05 | 46.3° | 7.4° |
| N35 | C36 | C41 | C37 | 176.8° | 180.0° |
| N35 | C36 | C41 | C40 | 177.8° | 179.5° |
| N35 | C36 | C37 | C38 | 177.6° | 180.0° |
| N35 | C36 | C37 | H44 | 2.4° | 0.3° |
| N35 | C36 | C41 | H45 | 2.2° | 0.2° |
| C04 | C03 | C02 | N07 | 179.5° | 179.9° |
| C04 | C03 | C02 | C01 | 0.6° | 0.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.4° |
| C03 | C04 | C05 | H8 | 179.6° | 179.9° |
| C03 | C04 | N35 | H32 | 48.9° | 7.2° |
| C03 | C02 | N07 | C01 | 179.9° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.2° |
| C03 | C02 | C01 | C06 | 0.3° | 0.1° |
| C03 | C02 | C01 | S30 | 180.0° | 179.7° |
| N07 | C02 | C01 | C06 | 179.8° | 179.9° |
| N07 | C02 | C01 | S30 | 0.1° | 0.4° |
| C04 | C05 | C06 | H8 | 180.0° | 179.6° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C04 | C05 | C06 | H9 | 179.8° | 179.5° |
| C05 | C04 | N35 | H32 | 133.7° | 172.6° |
| C36 | C41 | C40 | H45 | 180.0° | 179.3° |
| C41 | C36 | C37 | C38 | 0.7° | 0.0° |
| C36 | C41 | C40 | C39 | 0.2° | 0.7° |
| C41 | C36 | C37 | H44 | 179.3° | 179.7° |
| C36 | C41 | C40 | H26 | 179.8° | 179.3° |
| C41 | C36 | N35 | H32 | 66.2° | 137.9° |
| C37 | C36 | C41 | C40 | 1.0° | 0.5° |
| C36 | C37 | C38 | H44 | 180.0° | 179.7° |
| C36 | C37 | C38 | C39 | 0.4° | 0.3° |
| C37 | C36 | C41 | H45 | 179.0° | 179.8° |
| C36 | C37 | C38 | H25 | 179.6° | 179.7° |
| C37 | C36 | N35 | H32 | 117.0° | 42.0° |
| C41 | C40 | C39 | H26 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 0.9° | 0.5° |
| C41 | C40 | C39 | S42 | 179.6° | 179.4° |
| C02 | C01 | C06 | C05 | 0.1° | 0.3° |
| C02 | C01 | C06 | S30 | 179.7° | 179.6° |
| C02 | C01 | S30 | O32 | 19.0° | 178.2° |
| C02 | C01 | S30 | O31 | 139.7° | 48.9° |
| C02 | C01 | S30 | N27 | 105.0° | 64.6° |
| C02 | C01 | C06 | H9 | 179.9° | 179.7° |
| C05 | C06 | C01 | H9 | 180.0° | 180.0° |
| C05 | C06 | C01 | S30 | 179.8° | 179.9° |
| C37 | C38 | C39 | C40 | 1.2° | 0.0° |
| C37 | C38 | C39 | H25 | 180.0° | 180.0° |
| C37 | C38 | C39 | S42 | 179.9° | 179.9° |
| C06 | C01 | S30 | O32 | 160.7° | 1.4° |
| C06 | C01 | S30 | O31 | 40.0° | 131.5° |
| C06 | C01 | S30 | N27 | 75.3° | 115.0° |
| C01 | C06 | C05 | H8 | 179.8° | 179.9° |
| C01 | S30 | O32 | O31 | 118.5° | 123.0° |
| C01 | S30 | O32 | N27 | 124.0° | 114.1° |
| C01 | S30 | O31 | N27 | 118.6° | 114.1° |
| C01 | S30 | N27 | C26 | 47.6° | 90.0° |
| C01 | S30 | N27 | C28 | 170.3° | 90.1° |
| S30 | C01 | C06 | H9 | 0.2° | 0.0° |
| O2 | C2 | C1 | C3 | 121.8° | 119.9° |
| O2 | C2 | C1 | H2 | 118.8° | 120.2° |
| O2 | C2 | C3 | H2 | 118.6° | 120.2° |
| O2 | C2 | C1 | O5 | 102.7° | 177.5° |
| O2 | C2 | C1 | S42 | 135.2° | 62.5° |
| O2 | C2 | C3 | O3 | 83.0° | 63.3° |
| O2 | C2 | C3 | C4 | 156.9° | 176.9° |
| O2 | C2 | C1 | H1 | 19.9° | 57.5° |
| O2 | C2 | C3 | H3 | 37.4° | 57.0° |
| C40 | C39 | C38 | S42 | 178.8° | 179.9° |
| C40 | C39 | S42 | C1 | 49.1° | 0.1° |
| C39 | C40 | C41 | H45 | 179.8° | 180.0° |
| C40 | C39 | C38 | H25 | 178.8° | 179.9° |
| O32 | S30 | O31 | N27 | 120.5° | 122.9° |
| O32 | S30 | N27 | C26 | 171.6° | 156.4° |
| O32 | S30 | N27 | C28 | 46.3° | 23.5° |
| O31 | S30 | N27 | C26 | 68.2° | 23.5° |
| O31 | S30 | N27 | C28 | 73.9° | 156.4° |
| S30 | N27 | C26 | C28 | 146.3° | 179.9° |
| S30 | N27 | C26 | C25 | 168.8° | 124.7° |
| S30 | N27 | C28 | C29 | 173.4° | 124.7° |
| S30 | N27 | C26 | H16 | 47.8° | 4.9° |
| S30 | N27 | C26 | H17 | 70.3° | 115.4° |
| S30 | N27 | C28 | H18 | 65.6° | 115.5° |
| S30 | N27 | C28 | H19 | 52.5° | 4.9° |
| C38 | C39 | S42 | C1 | 132.2° | 180.0° |
| C39 | C38 | C37 | H44 | 179.6° | 180.0° |
| C38 | C39 | C40 | H26 | 179.1° | 179.5° |
| C39 | S42 | C1 | C2 | 92.9° | 175.1° |
| C39 | S42 | C1 | O5 | 143.1° | 65.0° |
| S42 | C39 | C38 | H25 | 0.0° | 0.0° |
| S42 | C39 | C40 | H26 | 0.4° | 0.6° |
| C39 | S42 | C1 | H1 | 24.4° | 55.0° |
| C1 | C2 | C3 | H2 | 119.4° | 119.9° |
| C2 | C1 | O5 | S42 | 122.1° | 120.0° |
| C2 | C1 | O5 | H1 | 121.9° | 120.0° |
| C2 | C1 | S42 | H1 | 117.3° | 120.1° |
| C2 | C1 | O5 | C5 | 51.8° | 61.1° |
| C1 | C2 | C3 | O3 | 155.1° | 176.8° |
| C1 | C2 | C3 | C4 | 35.0° | 57.0° |
| C1 | C2 | C3 | H3 | 84.5° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C3 | C2 | C1 | O5 | 19.0° | 57.6° |
| C3 | C2 | C1 | S42 | 103.0° | 177.6° |
| C2 | C3 | O3 | C4 | 121.2° | 119.5° |
| C2 | C3 | O3 | H3 | 119.4° | 120.2° |
| C2 | C3 | C4 | H3 | 119.5° | 119.9° |
| C2 | C3 | C4 | C5 | 61.3° | 57.0° |
| C2 | C3 | C4 | O4 | 59.6° | 62.9° |
| C2 | C3 | C4 | H4 | 179.8° | 177.0° |
| C3 | C2 | C1 | H1 | 141.6° | 62.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C2 | O2 | HO2 | 55.3° | 179.7° |
| O5 | C1 | S42 | H1 | 118.7° | 120.0° |
| C1 | O5 | C5 | C4 | 24.5° | 61.1° |
| C1 | O5 | C5 | C6 | 100.0° | 178.9° |
| O5 | C1 | C2 | H2 | 138.5° | 62.3° |
| C1 | O5 | C5 | H5 | 143.2° | 58.9° |
| S42 | C1 | O5 | C5 | 70.3° | 178.9° |
| S42 | C1 | C2 | H2 | 16.4° | 57.7° |
| O5 | C5 | C4 | C3 | 32.1° | 57.6° |
| O5 | C5 | C4 | C6 | 125.1° | 120.0° |
| O5 | C5 | C4 | H5 | 119.3° | 119.9° |
| O5 | C5 | C6 | H5 | 117.4° | 120.0° |
| O5 | C5 | C4 | O4 | 88.8° | 62.4° |
| O5 | C5 | C6 | O6 | 176.9° | 65.0° |
| O5 | C5 | C4 | H4 | 150.6° | 177.5° |
| C5 | O5 | C1 | H1 | 173.6° | 58.9° |
| O5 | C5 | C6 | H61 | 63.1° | 175.0° |
| O5 | C5 | C6 | H62 | 56.9° | 54.9° |
| O3 | C3 | C4 | H3 | 120.5° | 120.2° |
| O3 | C3 | C4 | C5 | 178.7° | 176.8° |
| O3 | C3 | C4 | O4 | 60.4° | 56.9° |
| O3 | C3 | C4 | H4 | 60.2° | 63.2° |
| O3 | C3 | C2 | H2 | 35.7° | 56.9° |
| C3 | C4 | C5 | O4 | 120.8° | 119.9° |
| C3 | C4 | C5 | H4 | 118.5° | 120.0° |
| C3 | C4 | C5 | C6 | 157.2° | 177.6° |
| C3 | C4 | O4 | H4 | 119.6° | 120.1° |
| C4 | C3 | C2 | H2 | 84.4° | 62.9° |
| C3 | C4 | C5 | H5 | 87.2° | 62.3° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C3 | O3 | HO3 | 58.9° | 179.5° |
| N27 | C26 | C25 | H16 | 121.0° | 119.8° |
| N27 | C26 | C25 | H17 | 120.9° | 119.9° |
| C26 | N27 | C28 | C29 | 41.3° | 55.2° |
| N27 | C26 | C25 | N23 | 58.1° | 49.4° |
| N27 | C26 | C25 | H14 | 62.0° | 169.1° |
| N27 | C26 | C25 | H15 | 178.2° | 70.5° |
| N27 | C26 | H16 | H17 | 117.0° | 120.4° |
| C26 | N27 | C28 | H18 | 79.7° | 64.6° |
| C26 | N27 | C28 | H19 | 162.2° | 175.0° |
| C28 | N27 | C26 | C25 | 44.9° | 55.2° |
| N27 | C28 | C29 | H18 | 121.0° | 119.7° |
| N27 | C28 | C29 | H19 | 121.0° | 119.9° |
| N27 | C28 | C29 | N23 | 51.3° | 49.4° |
| C28 | N27 | C26 | H16 | 165.9° | 175.0° |
| C28 | N27 | C26 | H17 | 76.0° | 64.7° |
| N27 | C28 | H18 | H19 | 117.0° | 120.5° |
| N27 | C28 | C29 | H20 | 171.8° | 70.3° |
| N27 | C28 | C29 | H21 | 69.1° | 169.1° |
| C4 | C5 | C6 | H5 | 115.7° | 120.1° |
| C5 | C4 | O4 | H4 | 119.6° | 120.2° |
| C4 | C5 | C6 | O6 | 56.2° | 175.0° |
| C5 | C4 | C3 | H3 | 58.2° | 62.9° |
| C4 | C5 | C6 | H61 | 63.8° | 55.0° |
| C4 | C5 | C6 | H62 | 176.2° | 65.0° |
| C5 | C4 | O4 | HO4 | 59.2° | 179.7° |
| C6 | C5 | C4 | O4 | 36.3° | 57.7° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 119.9° |
| C6 | C5 | C4 | H4 | 84.3° | 62.4° |
| C5 | C6 | H61 | H62 | 119.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C26 | C25 | N23 | H14 | 120.1° | 119.7° |
| C26 | C25 | N23 | H15 | 120.1° | 119.9° |
| C26 | C25 | N23 | C29 | 61.9° | 55.2° |
| C26 | C25 | N23 | C21 | 117.3° | 124.8° |
| C26 | C25 | H14 | H15 | 119.6° | 120.4° |
| C25 | C26 | H16 | H17 | 117.0° | 120.4° |
| C28 | C29 | N23 | C25 | 59.5° | 55.2° |
| C28 | C29 | N23 | H20 | 120.5° | 119.7° |
| C28 | C29 | N23 | H21 | 120.5° | 119.8° |
| C28 | C29 | N23 | C21 | 119.7° | 124.8° |
| C29 | C28 | H18 | H19 | 117.0° | 120.3° |
| C28 | C29 | H20 | H21 | 118.6° | 120.5° |
| O4 | C4 | C5 | H5 | 152.0° | 177.7° |
| O4 | C4 | C3 | H3 | 179.1° | 177.1° |
| O6 | C6 | C5 | H5 | 59.5° | 54.9° |
| O6 | C6 | H61 | H62 | 119.9° | 120.0° |
| C25 | N23 | C29 | C21 | 179.2° | 180.0° |
| C25 | N23 | C21 | O24 | 0.7° | 174.9° |
| C25 | N23 | C21 | C18 | 179.6° | 5.2° |
| N23 | C25 | H14 | H15 | 119.7° | 120.4° |
| N23 | C25 | C26 | H16 | 179.1° | 169.2° |
| N23 | C25 | C26 | H17 | 62.8° | 70.5° |
| C25 | N23 | C29 | H20 | 179.9° | 64.5° |
| C25 | N23 | C29 | H21 | 61.0° | 175.0° |
| C29 | N23 | C21 | O24 | 179.7° | 5.1° |
| C29 | N23 | C21 | C18 | 0.6° | 174.9° |
| C29 | N23 | C25 | H14 | 58.2° | 174.9° |
| C29 | N23 | C25 | H15 | 178.0° | 64.7° |
| N23 | C29 | C28 | H18 | 69.6° | 70.4° |
| N23 | C29 | C28 | H19 | 172.3° | 169.3° |
| N23 | C29 | H20 | H21 | 118.6° | 120.4° |
| N23 | C21 | O24 | C18 | 179.7° | 180.0° |
| N23 | C21 | C18 | C19 | 65.6° | 78.7° |
| N23 | C21 | C18 | C17 | 143.0° | 101.4° |
| C21 | N23 | C25 | H14 | 122.6° | 5.1° |
| C21 | N23 | C25 | H15 | 2.8° | 115.3° |
| C21 | N23 | C29 | H20 | 0.7° | 115.5° |
| C21 | N23 | C29 | H21 | 119.8° | 5.0° |
| O24 | C21 | C18 | C19 | 114.7° | 101.3° |
| O24 | C21 | C18 | C17 | 36.7° | 78.7° |
| C21 | C18 | C19 | C17 | 149.8° | 179.9° |
| C21 | C18 | C19 | C14 | 161.1° | 178.5° |
| C21 | C18 | C17 | O22 | 24.3° | 26.0° |
| C21 | C18 | C17 | O16 | 155.2° | 154.1° |
| C21 | C18 | C19 | H13 | 18.9° | 1.5° |
| C18 | C19 | C14 | H13 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 170.5° | 169.8° |
| C18 | C19 | C14 | C13 | 9.3° | 9.2° |
| C19 | C18 | C17 | O22 | 174.9° | 154.0° |
| C19 | C18 | C17 | O16 | 4.7° | 26.0° |
| C19 | C14 | C15 | C13 | 179.9° | 179.0° |
| C19 | C14 | C15 | C10 | 180.0° | 176.4° |
| C14 | C19 | C18 | C17 | 11.4° | 1.5° |
| C19 | C14 | C13 | O16 | 0.1° | 3.9° |
| C19 | C14 | C13 | C12 | 180.0° | 176.4° |
| C19 | C14 | C15 | H12 | 0.0° | 2.8° |
| C14 | C15 | C10 | H12 | 180.0° | 179.2° |
| C14 | C15 | C10 | C11 | 0.2° | 0.9° |
| C15 | C14 | C13 | O16 | 179.9° | 177.1° |
| C15 | C14 | C13 | C12 | 0.1° | 2.6° |
| C14 | C15 | C10 | H10 | 179.8° | 179.0° |
| C15 | C14 | C19 | H13 | 9.4° | 10.2° |
| C10 | C15 | C14 | C13 | 0.1° | 2.5° |
| C15 | C10 | C11 | H10 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.6° |
| C15 | C10 | C11 | N20 | 179.7° | 179.6° |
| C18 | C17 | O22 | O16 | 179.5° | 179.9° |
| C18 | C17 | O16 | C13 | 4.6° | 39.2° |
| C17 | C18 | C19 | H13 | 168.6° | 178.5° |
| C14 | C13 | O16 | C17 | 6.8° | 28.4° |
| C14 | C13 | O16 | C12 | 179.9° | 179.7° |
| C14 | C13 | C12 | C11 | 0.2° | 1.1° |
| C14 | C13 | C12 | H11 | 179.8° | 178.9° |
| C13 | C14 | C15 | H12 | 179.9° | 178.3° |
| C13 | C14 | C19 | H13 | 170.7° | 170.8° |
| C10 | C11 | C12 | C13 | 0.2° | 0.5° |
| C10 | C11 | C12 | N20 | 179.5° | 179.8° |
| C10 | C11 | N20 | C33 | 0.6° | 179.7° |
| C10 | C11 | N20 | C34 | 179.9° | 0.3° |
| C10 | C11 | C12 | H11 | 179.8° | 179.5° |
| C11 | C10 | C15 | H12 | 179.8° | 179.9° |
| O22 | C17 | O16 | C13 | 175.9° | 140.8° |
| C17 | O16 | C13 | C12 | 173.3° | 151.9° |
| O16 | C13 | C12 | C11 | 179.9° | 178.7° |
| O16 | C13 | C12 | H11 | 0.1° | 1.4° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | N20 | 179.7° | 179.7° |
| C12 | C11 | N20 | C33 | 178.9° | 0.0° |
| C12 | C11 | N20 | C34 | 0.5° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.4° |
| C11 | N20 | C33 | C34 | 179.4° | 180.0° |
| C11 | N20 | C33 | H41 | 180.0° | 90.0° |
| C11 | N20 | C33 | H42 | 60.0° | 150.0° |
| C11 | N20 | C33 | H43 | 60.0° | 30.1° |
| N20 | C11 | C10 | H10 | 0.3° | 0.3° |
| N20 | C11 | C12 | H11 | 0.3° | 0.3° |
| C11 | N20 | C34 | H22 | 180.0° | 90.0° |
| C11 | N20 | C34 | H23 | 60.0° | 150.0° |
| C11 | N20 | C34 | H24 | 60.0° | 30.0° |
| N20 | C33 | H41 | H42 | 120.0° | 120.0° |
| N20 | C33 | H41 | H43 | 120.0° | 120.0° |
| N20 | C33 | H42 | H43 | 120.0° | 120.0° |
| C33 | N20 | C34 | H22 | 0.6° | 90.0° |
| C33 | N20 | C34 | H23 | 120.6° | 30.0° |
| C33 | N20 | C34 | H24 | 119.4° | 149.9° |
| C34 | N20 | C33 | H41 | 0.6° | 90.0° |
| C34 | N20 | C33 | H42 | 119.4° | 30.0° |
| C34 | N20 | C33 | H43 | 120.6° | 150.0° |
| N20 | C34 | H22 | H23 | 120.0° | 120.0° |
| N20 | C34 | H22 | H24 | 120.0° | 120.1° |
| N20 | C34 | H23 | H24 | 120.0° | 120.0° |
| H41 | C33 | H42 | H43 | 119.9° | 120.0° |
| H44 | C37 | C38 | H25 | 0.4° | 0.0° |
| H45 | C41 | C40 | H26 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 31.3° | 57.6° |
| H4 | C4 | C3 | H3 | 60.3° | 57.0° |
| H4 | C4 | O4 | HO4 | 60.4° | 60.1° |
| H2 | C2 | C1 | H1 | 99.0° | 177.7° |
| H2 | C2 | C3 | H3 | 156.1° | 177.1° |
| H2 | C2 | O2 | HO2 | 62.3° | 60.2° |
| H8 | C05 | C06 | H9 | 0.2° | 0.1° |
| H10 | C10 | C15 | H12 | 0.2° | 0.2° |
| H14 | C25 | C26 | H16 | 59.0° | 71.0° |
| H14 | C25 | C26 | H17 | 177.0° | 49.3° |
| H15 | C25 | C26 | H16 | 60.8° | 49.3° |
| H15 | C25 | C26 | H17 | 57.3° | 169.6° |
| H18 | C28 | C29 | H20 | 50.9° | 170.0° |
| H18 | C28 | C29 | H21 | 169.9° | 49.4° |
| H19 | C28 | C29 | H20 | 67.2° | 49.6° |
| H19 | C28 | C29 | H21 | 51.9° | 70.9° |
| H22 | C34 | H23 | H24 | 120.0° | 120.0° |
| H5 | C5 | C6 | H61 | 179.5° | 65.1° |
| H5 | C5 | C6 | H62 | 60.5° | 174.9° |
| H3 | C3 | O3 | HO3 | 60.6° | 60.2° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
