A1AGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.32Å | 1.31Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C27 | sing | 1.57Å | 1.53Å | |
| C23 | C22 | sing | 1.56Å | 1.54Å | |
| C26 | C27 | sing | 1.58Å | 1.53Å | |
| C26 | C21 | sing | 1.56Å | 1.56Å | |
| C22 | C21 | sing | 1.55Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N4 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.55Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | O2 | sing | 1.45Å | 1.45Å | |
| O2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| N1 | C7 | sing | 1.47Å | 1.45Å | |
| O5 | C12 | doub | 1.21Å | 1.24Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C18 | C15 | sing | 1.55Å | 1.53Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| N3 | C16 | sing | 1.34Å | 1.33Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| C16 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.08Å | 1.08Å | |
| C25 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H43 | sing | 1.09Å | 1.10Å | |
| N1 | H44 | sing | 0.97Å | 1.00Å | |
| S1 | O7 | doub | 1.42Å | 34.30Å | |
| S1 | O9 | doub | 1.42Å | 34.30Å | |
| S1 | O8 | sing | 1.52Å | 34.30Å | |
| O8 | H28 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 108.4° | 108.6° |
| C25 | C24 | C23 | 107.9° | 108.4° |
| C25 | C24 | H35 | 126.0° | 125.8° |
| C24 | C25 | H37 | 125.8° | 125.8° |
| C25 | C26 | C27 | 98.3° | 99.6° |
| C25 | C26 | C21 | 106.4° | 104.1° |
| C26 | C25 | H37 | 125.8° | 125.7° |
| C25 | C26 | H39 | 117.1° | 116.3° |
| C24 | C23 | C27 | 99.4° | 99.8° |
| C24 | C23 | C22 | 104.0° | 104.1° |
| C24 | C23 | H34 | 116.9° | 116.9° |
| C23 | C24 | H35 | 126.0° | 125.8° |
| C27 | C23 | C22 | 101.5° | 100.4° |
| C23 | C27 | C26 | 94.6° | 93.3° |
| C27 | C23 | H34 | 116.4° | 116.7° |
| C23 | C27 | H40 | 113.0° | 112.5° |
| C23 | C27 | H41 | 113.0° | 112.6° |
| C23 | C22 | C21 | 103.4° | 103.7° |
| C23 | C22 | H32 | 111.0° | 110.6° |
| C23 | C22 | H33 | 110.9° | 110.7° |
| C22 | C23 | H34 | 116.2° | 116.3° |
| C27 | C26 | C21 | 99.9° | 100.2° |
| C27 | C26 | H39 | 116.4° | 116.8° |
| C26 | C27 | H40 | 113.0° | 112.4° |
| C26 | C27 | H41 | 113.1° | 112.5° |
| C26 | C21 | C22 | 102.8° | 103.8° |
| C26 | C21 | C20 | 113.9° | 110.5° |
| C26 | C21 | H31 | 109.0° | 110.6° |
| C21 | C26 | H39 | 115.9° | 117.1° |
| C22 | C21 | C20 | 112.0° | 110.6° |
| C22 | C21 | H31 | 109.3° | 110.6° |
| C21 | C22 | H32 | 110.9° | 110.6° |
| C21 | C22 | H33 | 111.0° | 110.6° |
| C21 | C20 | N4 | 113.1° | 109.4° |
| C21 | C20 | H29 | 108.6° | 109.5° |
| C21 | C20 | H30 | 108.6° | 109.5° |
| C20 | C21 | H31 | 109.5° | 110.5° |
| O1 | C1 | N4 | 125.1° | 124.9° |
| O1 | C1 | C2 | 126.8° | 124.9° |
| N4 | C1 | C2 | 108.1° | 110.2° |
| C1 | N4 | C20 | 126.4° | 124.4° |
| C1 | N4 | C4 | 112.3° | 111.2° |
| C1 | C2 | C3 | 103.0° | 104.2° |
| C1 | C2 | H13 | 111.1° | 110.5° |
| C1 | C2 | H14 | 111.1° | 110.6° |
| C2 | C3 | C4 | 103.5° | 101.8° |
| C2 | C3 | H11 | 110.9° | 111.0° |
| C2 | C3 | H12 | 110.9° | 111.0° |
| C3 | C2 | H13 | 111.1° | 110.5° |
| C3 | C2 | H14 | 111.0° | 110.5° |
| C3 | C4 | N4 | 101.8° | 105.5° |
| C3 | C4 | C5 | 112.5° | 110.3° |
| C3 | C4 | H10 | 110.7° | 110.2° |
| C4 | C3 | H11 | 110.9° | 110.9° |
| C4 | C3 | H12 | 111.0° | 111.0° |
| C20 | N4 | C4 | 121.3° | 124.4° |
| N4 | C20 | H29 | 108.5° | 109.4° |
| N4 | C20 | H30 | 108.5° | 109.5° |
| N4 | C4 | C5 | 109.1° | 110.2° |
| N4 | C4 | H10 | 111.5° | 110.2° |
| C4 | C5 | O2 | 108.1° | 109.5° |
| C5 | C4 | H10 | 110.9° | 110.2° |
| C4 | C5 | H42 | 109.8° | 109.5° |
| C4 | C5 | H43 | 109.8° | 109.5° |
| C5 | O2 | C6 | 114.2° | 117.0° |
| O2 | C5 | H42 | 109.8° | 109.5° |
| O2 | C5 | H43 | 109.8° | 109.4° |
| O2 | C6 | N1 | 111.4° | 120.0° |
| O2 | C6 | O6 | 123.5° | 120.0° |
| N1 | C6 | O6 | 125.1° | 120.0° |
| C6 | N1 | C7 | 119.5° | 120.0° |
| C6 | N1 | H44 | 120.3° | 120.0° |
| N1 | C7 | C8 | 112.1° | 109.5° |
| N1 | C7 | C12 | 107.7° | 109.4° |
| N1 | C7 | H15 | 109.5° | 109.5° |
| C7 | N1 | H44 | 120.3° | 120.0° |
| O5 | C12 | C7 | 120.2° | 120.0° |
| O5 | C12 | N2 | 123.1° | 120.0° |
| C18 | C17 | N3 | 103.0° | 105.5° |
| C17 | C18 | C15 | 103.8° | 101.8° |
| C17 | C18 | H6 | 110.9° | 111.0° |
| C17 | C18 | H7 | 110.9° | 111.0° |
| C18 | C17 | H8 | 111.1° | 110.3° |
| C18 | C17 | H9 | 111.1° | 110.3° |
| C17 | N3 | C16 | 113.8° | 111.3° |
| N3 | C17 | H8 | 111.1° | 110.4° |
| N3 | C17 | H9 | 111.1° | 110.0° |
| C17 | N3 | H17 | 123.1° | 124.4° |
| C10 | C9 | C8 | 110.9° | 109.5° |
| C10 | C9 | C11 | 110.4° | 109.5° |
| C10 | C9 | H16 | 108.7° | 109.5° |
| C9 | C10 | H21 | 109.5° | 109.5° |
| C9 | C10 | H22 | 109.5° | 109.5° |
| C9 | C10 | H23 | 109.5° | 109.5° |
| C8 | C9 | C11 | 109.5° | 109.5° |
| C9 | C8 | C7 | 115.0° | 109.5° |
| C8 | C9 | H16 | 108.6° | 109.5° |
| C9 | C8 | H19 | 108.1° | 109.5° |
| C9 | C8 | H20 | 108.1° | 109.4° |
| C11 | C9 | H16 | 108.7° | 109.4° |
| C9 | C11 | H24 | 109.5° | 109.5° |
| C9 | C11 | H25 | 109.5° | 109.5° |
| C9 | C11 | H26 | 109.5° | 109.5° |
| C8 | C7 | C12 | 110.5° | 109.5° |
| C8 | C7 | H15 | 108.5° | 109.5° |
| C7 | C8 | H19 | 108.0° | 109.5° |
| C7 | C8 | H20 | 108.1° | 109.4° |
| C7 | C12 | N2 | 116.7° | 120.0° |
| C12 | C7 | H15 | 108.5° | 109.5° |
| C18 | C15 | C16 | 103.6° | 104.2° |
| C18 | C15 | C14 | 112.5° | 110.5° |
| C18 | C15 | H2 | 109.2° | 110.6° |
| C15 | C18 | H6 | 110.9° | 111.0° |
| C15 | C18 | H7 | 110.9° | 110.9° |
| C12 | N2 | C13 | 122.3° | 120.0° |
| C12 | N2 | H18 | 118.8° | 120.0° |
| N3 | C16 | C15 | 108.2° | 110.1° |
| N3 | C16 | O3 | 126.1° | 124.9° |
| C16 | N3 | H17 | 123.1° | 124.3° |
| C16 | C15 | C14 | 112.8° | 110.5° |
| C15 | C16 | O3 | 125.6° | 125.0° |
| C16 | C15 | H2 | 109.3° | 110.5° |
| C15 | C14 | C13 | 111.8° | 109.5° |
| C14 | C15 | H2 | 109.2° | 110.4° |
| C15 | C14 | H3 | 108.9° | 109.5° |
| C15 | C14 | H4 | 108.9° | 109.5° |
| N2 | C13 | C14 | 109.1° | 109.4° |
| N2 | C13 | C19 | 109.6° | 109.4° |
| N2 | C13 | H5 | 109.3° | 109.5° |
| C13 | N2 | H18 | 118.8° | 120.0° |
| C14 | C13 | C19 | 111.8° | 109.5° |
| C13 | C14 | H3 | 108.9° | 109.4° |
| C13 | C14 | H4 | 108.9° | 109.5° |
| C14 | C13 | H5 | 108.4° | 109.5° |
| C13 | C19 | O4 | 112.4° | 109.4° |
| C19 | C13 | H5 | 108.6° | 109.5° |
| C13 | C19 | H27 | 107.0° | 109.5° |
| C13 | C19 | S1 | 107.4° | 109.5° |
| C19 | O4 | H1 | 109.5° | 114.1° |
| O4 | C19 | H27 | 108.2° | 109.5° |
| O4 | C19 | S1 | 107.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 110.8° |
| H8 | C17 | H9 | 109.5° | 110.3° |
| H11 | C3 | H12 | 109.5° | 110.9° |
| H13 | C2 | H14 | 109.5° | 110.4° |
| H19 | C8 | H20 | 109.5° | 109.5° |
| H21 | C10 | H22 | 109.5° | 109.5° |
| H21 | C10 | H23 | 109.5° | 109.4° |
| H22 | C10 | H23 | 109.4° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.5° |
| H24 | C11 | H26 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.4° | 109.5° |
| H27 | C19 | S1 | 114.6° | 109.5° |
| C19 | S1 | O7 | 117.3° | 110.6° |
| C19 | S1 | O9 | 117.3° | 110.5° |
| C19 | S1 | O8 | 117.3° | 104.4° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H32 | C22 | H33 | 109.5° | 110.5° |
| H40 | C27 | H41 | 109.5° | 112.2° |
| H42 | C5 | H43 | 109.4° | 109.5° |
| O7 | S1 | O9 | NaN° | 121.0° |
| O7 | S1 | O8 | NaN° | 104.3° |
| O9 | S1 | O8 | NaN° | 104.3° |
| S1 | O8 | H28 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H37 | 180.0° | 179.9° |
| C25 | C24 | C23 | H35 | 180.0° | 179.9° |
| C25 | C24 | C23 | C27 | 31.4° | 33.4° |
| C25 | C24 | C23 | C22 | 73.0° | 70.1° |
| C24 | C25 | C26 | C27 | 35.5° | 33.3° |
| C24 | C25 | C26 | C21 | 67.5° | 69.9° |
| C25 | C24 | C23 | H34 | 157.5° | 160.1° |
| C24 | C25 | C26 | H39 | 161.0° | 159.8° |
| C26 | C25 | C24 | C23 | 2.7° | 0.0° |
| C25 | C26 | C27 | C23 | 51.1° | 49.4° |
| C25 | C26 | C27 | C21 | 108.4° | 106.3° |
| C25 | C26 | C27 | H39 | 125.9° | 126.1° |
| C25 | C26 | C21 | H39 | 132.2° | 129.9° |
| C25 | C26 | C21 | C22 | 64.4° | 66.4° |
| C25 | C26 | C21 | C20 | 174.1° | 174.9° |
| C25 | C26 | C21 | H31 | 51.5° | 52.2° |
| C26 | C25 | C24 | H35 | 177.3° | 179.9° |
| C25 | C26 | C27 | H40 | 66.3° | 66.7° |
| C25 | C26 | C27 | H41 | 168.6° | 165.5° |
| C24 | C23 | C27 | C22 | 106.5° | 106.4° |
| C24 | C23 | C27 | H34 | 126.4° | 127.0° |
| C24 | C23 | C22 | H34 | 129.9° | 130.2° |
| C24 | C23 | C27 | C26 | 50.0° | 49.4° |
| C24 | C23 | C22 | C21 | 68.9° | 66.7° |
| C24 | C23 | C22 | H32 | 172.1° | 51.9° |
| C24 | C23 | C22 | H33 | 50.1° | 174.7° |
| C23 | C24 | C25 | H37 | 177.3° | 180.0° |
| C24 | C23 | C27 | H40 | 67.4° | 66.5° |
| C24 | C23 | C27 | H41 | 167.5° | 165.5° |
| C27 | C23 | C22 | H34 | 127.2° | 126.8° |
| C23 | C27 | C26 | H40 | 117.5° | 116.1° |
| C23 | C27 | C26 | H41 | 117.5° | 116.1° |
| C23 | C27 | C26 | C21 | 57.2° | 57.0° |
| C27 | C23 | C22 | C21 | 33.9° | 36.3° |
| C27 | C23 | C22 | H32 | 85.1° | 154.9° |
| C27 | C23 | C22 | H33 | 153.0° | 82.3° |
| C27 | C23 | C24 | H35 | 148.6° | 146.7° |
| C23 | C27 | C26 | H39 | 177.1° | 175.5° |
| C23 | C27 | H40 | H41 | 127.0° | 128.1° |
| C22 | C23 | C27 | C26 | 56.5° | 57.0° |
| C23 | C22 | C21 | C26 | 2.2° | 0.1° |
| C23 | C22 | C21 | H32 | 119.0° | 118.6° |
| C23 | C22 | C21 | H33 | 119.0° | 118.7° |
| C23 | C22 | C21 | C20 | 120.5° | 118.5° |
| C23 | C22 | C21 | H31 | 118.0° | 118.7° |
| C23 | C22 | H32 | H33 | 122.8° | 122.9° |
| C22 | C23 | C24 | H35 | 107.0° | 109.8° |
| C22 | C23 | C27 | H40 | 173.9° | 173.0° |
| C22 | C23 | C27 | H41 | 61.0° | 59.1° |
| C27 | C26 | C21 | H39 | 126.0° | 127.3° |
| C27 | C26 | C21 | C22 | 37.4° | 36.3° |
| C27 | C26 | C21 | C20 | 84.1° | 82.3° |
| C27 | C26 | C21 | H31 | 153.3° | 155.0° |
| C26 | C27 | C23 | H34 | 176.4° | 176.4° |
| C27 | C26 | C25 | H37 | 144.5° | 146.8° |
| C26 | C27 | H40 | H41 | 127.0° | 128.0° |
| C26 | C21 | C22 | C20 | 122.7° | 118.6° |
| C26 | C21 | C22 | H31 | 115.7° | 118.6° |
| C26 | C21 | C20 | H31 | 122.4° | 122.7° |
| C26 | C21 | C20 | N4 | 63.0° | 177.1° |
| C26 | C21 | C20 | H29 | 57.5° | 57.1° |
| C26 | C21 | C20 | H30 | 176.5° | 62.9° |
| C26 | C21 | C22 | H32 | 121.2° | 118.5° |
| C26 | C21 | C22 | H33 | 116.8° | 118.8° |
| C21 | C26 | C25 | H37 | 112.5° | 110.1° |
| C21 | C26 | C27 | H40 | 174.7° | 173.0° |
| C21 | C26 | C27 | H41 | 60.2° | 59.2° |
| C22 | C21 | C20 | H31 | 121.4° | 122.9° |
| C22 | C21 | C20 | N4 | 179.2° | 68.5° |
| C22 | C21 | C20 | H29 | 58.6° | 171.5° |
| C22 | C21 | C20 | H30 | 60.3° | 51.5° |
| C21 | C22 | H32 | H33 | 122.8° | 122.8° |
| C21 | C22 | C23 | H34 | 161.2° | 163.2° |
| C22 | C21 | C26 | H39 | 163.4° | 163.7° |
| C21 | C20 | N4 | C1 | 99.3° | 89.9° |
| C21 | C20 | N4 | H29 | 120.6° | 120.0° |
| C21 | C20 | N4 | H30 | 120.5° | 120.0° |
| C21 | C20 | N4 | C4 | 81.8° | 90.2° |
| C21 | C20 | H29 | H30 | 118.3° | 120.0° |
| C20 | C21 | C22 | H32 | 1.4° | 122.9° |
| C20 | C21 | C22 | H33 | 120.5° | 0.2° |
| C20 | C21 | C26 | H39 | 41.9° | 45.0° |
| O1 | C1 | N4 | C2 | 178.3° | 179.9° |
| O1 | C1 | C2 | C3 | 159.3° | 163.8° |
| O1 | C1 | N4 | C20 | 1.9° | 0.5° |
| O1 | C1 | N4 | C4 | 179.2° | 179.6° |
| O1 | C1 | C2 | H13 | 40.3° | 45.1° |
| O1 | C1 | C2 | H14 | 81.8° | 77.5° |
| N4 | C1 | C2 | C3 | 22.4° | 16.3° |
| C1 | N4 | C4 | C3 | 18.1° | 16.9° |
| C1 | N4 | C20 | C4 | 178.9° | 179.9° |
| C1 | N4 | C4 | C5 | 101.0° | 136.0° |
| C1 | N4 | C4 | H10 | 136.2° | 102.1° |
| N4 | C1 | C2 | H13 | 141.4° | 135.0° |
| N4 | C1 | C2 | H14 | 96.5° | 102.5° |
| C1 | N4 | C20 | H29 | 21.2° | 30.0° |
| C1 | N4 | C20 | H30 | 140.1° | 150.0° |
| C1 | C2 | C3 | H13 | 119.0° | 118.7° |
| C1 | C2 | C3 | H14 | 119.0° | 118.8° |
| C1 | C2 | C3 | C4 | 32.6° | 24.8° |
| C2 | C1 | N4 | C20 | 176.5° | 179.6° |
| C2 | C1 | N4 | C4 | 2.5° | 0.3° |
| C1 | C2 | C3 | H11 | 86.4° | 93.3° |
| C1 | C2 | C3 | H12 | 151.6° | 142.9° |
| C1 | C2 | H13 | H14 | 123.0° | 122.7° |
| C2 | C3 | C4 | H11 | 119.0° | 118.2° |
| C2 | C3 | C4 | H12 | 119.0° | 118.2° |
| C2 | C3 | C4 | N4 | 30.8° | 25.4° |
| C2 | C3 | C4 | C5 | 85.9° | 144.4° |
| C2 | C3 | C4 | H10 | 149.4° | 93.6° |
| C2 | C3 | H11 | H12 | 122.8° | 123.8° |
| C3 | C2 | H13 | H14 | 123.0° | 122.6° |
| C3 | C4 | N4 | C20 | 162.9° | 163.0° |
| C3 | C4 | N4 | C5 | 119.1° | 119.1° |
| C3 | C4 | N4 | H10 | 118.1° | 119.0° |
| C3 | C4 | C5 | H10 | 124.6° | 121.9° |
| C3 | C4 | C5 | O2 | 137.9° | 52.4° |
| C4 | C3 | H11 | H12 | 122.8° | 123.7° |
| C4 | C3 | C2 | H13 | 151.6° | 143.4° |
| C4 | C3 | C2 | H14 | 86.4° | 94.0° |
| C3 | C4 | C5 | H42 | 18.1° | 172.3° |
| C3 | C4 | C5 | H43 | 102.3° | 67.6° |
| C20 | N4 | C4 | C5 | 78.0° | 43.9° |
| C20 | N4 | C4 | H10 | 44.8° | 78.0° |
| N4 | C20 | H29 | H30 | 118.3° | 120.0° |
| N4 | C20 | C21 | H31 | 59.4° | 54.3° |
| N4 | C4 | C5 | H10 | 123.2° | 121.9° |
| N4 | C4 | C5 | O2 | 109.9° | 63.8° |
| N4 | C4 | C3 | H11 | 88.2° | 92.8° |
| N4 | C4 | C3 | H12 | 149.8° | 143.5° |
| C4 | N4 | C20 | H29 | 157.7° | 149.9° |
| C4 | N4 | C20 | H30 | 38.8° | 29.8° |
| N4 | C4 | C5 | H42 | 130.3° | 56.2° |
| N4 | C4 | C5 | H43 | 9.9° | 176.3° |
| C4 | C5 | O2 | H42 | 119.8° | 120.0° |
| C4 | C5 | O2 | H43 | 119.8° | 120.0° |
| C4 | C5 | O2 | C6 | 167.6° | 180.0° |
| C5 | C4 | C3 | H11 | 155.1° | 26.2° |
| C5 | C4 | C3 | H12 | 33.1° | 97.4° |
| C4 | C5 | H42 | H43 | 120.6° | 120.0° |
| C5 | O2 | C6 | N1 | 175.5° | 180.0° |
| C5 | O2 | C6 | O6 | 5.8° | 0.0° |
| O2 | C5 | C4 | H10 | 13.3° | 174.3° |
| O2 | C5 | H42 | H43 | 120.7° | 120.0° |
| O2 | C6 | N1 | O6 | 178.7° | 180.0° |
| O2 | C6 | N1 | C7 | 171.8° | 180.0° |
| C6 | O2 | C5 | H42 | 47.8° | 60.0° |
| C6 | O2 | C5 | H43 | 72.6° | 60.0° |
| O2 | C6 | N1 | H44 | 8.2° | 0.0° |
| C6 | N1 | C7 | H44 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 177.5° | 85.0° |
| C6 | N1 | C7 | C12 | 55.7° | 155.0° |
| C6 | N1 | C7 | H15 | 62.0° | 35.0° |
| O6 | C6 | N1 | C7 | 9.5° | 0.0° |
| O6 | C6 | N1 | H44 | 170.5° | 180.0° |
| N1 | C7 | C12 | O5 | 41.6° | 0.0° |
| N1 | C7 | C8 | C9 | 65.6° | 65.1° |
| N1 | C7 | C8 | C12 | 120.2° | 119.9° |
| N1 | C7 | C8 | H15 | 121.0° | 120.0° |
| N1 | C7 | C12 | H15 | 118.4° | 120.0° |
| N1 | C7 | C12 | N2 | 136.7° | 180.0° |
| N1 | C7 | C8 | H19 | 173.6° | 55.0° |
| N1 | C7 | C8 | H20 | 55.2° | 175.0° |
| O5 | C12 | C7 | C8 | 81.2° | 119.9° |
| O5 | C12 | C7 | N2 | 178.2° | 180.0° |
| O5 | C12 | N2 | C13 | 0.1° | 0.0° |
| O5 | C12 | C7 | H15 | 160.0° | 120.0° |
| O5 | C12 | N2 | H18 | 179.9° | 180.0° |
| C18 | C17 | N3 | H8 | 119.0° | 119.1° |
| C18 | C17 | N3 | H9 | 119.0° | 118.9° |
| C17 | C18 | C15 | H6 | 119.1° | 118.2° |
| C17 | C18 | C15 | H7 | 119.1° | 118.1° |
| C18 | C17 | N3 | C16 | 21.5° | 16.7° |
| C17 | C18 | C15 | C16 | 24.0° | 24.8° |
| C17 | C18 | C15 | C14 | 146.2° | 143.5° |
| C17 | C18 | C15 | H2 | 92.3° | 93.9° |
| C17 | C18 | H6 | H7 | 122.7° | 123.8° |
| C18 | C17 | H8 | H9 | 123.0° | 122.0° |
| C18 | C17 | N3 | H17 | 158.6° | 163.0° |
| N3 | C17 | C18 | C15 | 27.1° | 25.2° |
| C17 | N3 | C16 | H17 | 180.0° | 179.7° |
| C17 | N3 | C16 | C15 | 6.0° | 0.0° |
| C17 | N3 | C16 | O3 | 174.4° | 179.7° |
| N3 | C17 | C18 | H6 | 146.2° | 92.9° |
| N3 | C17 | C18 | H7 | 92.0° | 143.3° |
| N3 | C17 | H8 | H9 | 123.0° | 121.8° |
| C10 | C9 | C8 | C11 | 122.1° | 120.1° |
| C10 | C9 | C8 | H16 | 119.4° | 120.0° |
| C10 | C9 | C11 | H16 | 119.1° | 120.0° |
| C10 | C9 | C8 | C7 | 177.6° | 175.0° |
| C10 | C9 | C8 | H19 | 61.6° | 55.0° |
| C10 | C9 | C8 | H20 | 56.8° | 65.1° |
| C9 | C10 | H21 | H22 | 120.0° | 120.0° |
| C9 | C10 | H21 | H23 | 120.0° | 120.0° |
| C9 | C10 | H22 | H23 | 120.0° | 120.1° |
| C10 | C9 | C11 | H24 | 180.0° | 60.0° |
| C10 | C9 | C11 | H25 | 60.0° | 180.0° |
| C10 | C9 | C11 | H26 | 60.0° | 60.0° |
| C8 | C9 | C11 | H16 | 118.5° | 120.0° |
| C9 | C8 | C7 | H19 | 120.8° | 120.0° |
| C9 | C8 | C7 | H20 | 120.8° | 119.9° |
| C9 | C8 | C7 | C12 | 174.2° | 175.0° |
| C9 | C8 | C7 | H15 | 55.4° | 54.9° |
| C9 | C8 | H19 | H20 | 117.5° | 120.0° |
| C8 | C9 | C10 | H21 | 180.0° | 60.0° |
| C8 | C9 | C10 | H22 | 60.0° | 180.0° |
| C8 | C9 | C10 | H23 | 60.0° | 59.9° |
| C8 | C9 | C11 | H24 | 57.6° | 60.0° |
| C8 | C9 | C11 | H25 | 177.6° | 60.0° |
| C8 | C9 | C11 | H26 | 62.4° | 180.0° |
| C11 | C9 | C8 | C7 | 60.4° | 64.9° |
| C11 | C9 | C8 | H19 | 60.4° | 175.0° |
| C11 | C9 | C8 | H20 | 178.8° | 55.0° |
| C11 | C9 | C10 | H21 | 58.5° | 60.0° |
| C11 | C9 | C10 | H22 | 178.5° | 60.0° |
| C11 | C9 | C10 | H23 | 61.6° | 180.0° |
| C9 | C11 | H24 | H25 | 120.0° | 120.0° |
| C9 | C11 | H24 | H26 | 120.0° | 120.0° |
| C9 | C11 | H25 | H26 | 120.0° | 120.0° |
| C8 | C7 | C12 | H15 | 118.8° | 120.1° |
| C8 | C7 | C12 | N2 | 100.6° | 60.0° |
| C7 | C8 | C9 | H16 | 58.2° | 55.0° |
| C7 | C8 | H19 | H20 | 117.4° | 120.0° |
| C8 | C7 | N1 | H44 | 2.5° | 94.9° |
| C7 | C12 | N2 | C13 | 178.3° | 180.0° |
| C7 | C12 | N2 | H18 | 1.7° | 0.0° |
| C12 | C7 | C8 | H19 | 53.4° | 65.0° |
| C12 | C7 | C8 | H20 | 65.0° | 55.1° |
| C12 | C7 | N1 | H44 | 124.3° | 25.0° |
| C18 | C15 | C16 | N3 | 12.0° | 16.5° |
| C18 | C15 | C16 | C14 | 122.0° | 118.7° |
| C18 | C15 | C16 | H2 | 116.3° | 118.8° |
| C18 | C15 | C14 | H2 | 121.4° | 122.7° |
| C18 | C15 | C16 | O3 | 167.6° | 163.8° |
| C18 | C15 | C14 | C13 | 66.7° | 69.9° |
| C18 | C15 | C14 | H3 | 53.7° | 50.0° |
| C18 | C15 | C14 | H4 | 173.0° | 170.1° |
| C15 | C18 | H6 | H7 | 122.6° | 123.7° |
| C15 | C18 | C17 | H8 | 146.0° | 144.4° |
| C15 | C18 | C17 | H9 | 91.9° | 93.5° |
| C12 | N2 | C13 | H18 | 180.0° | 179.9° |
| C12 | N2 | C13 | C14 | 114.8° | 153.7° |
| C12 | N2 | C13 | C19 | 122.5° | 86.3° |
| C12 | N2 | C13 | H5 | 3.6° | 33.7° |
| N2 | C12 | C7 | H15 | 18.2° | 60.0° |
| N3 | C16 | C15 | O3 | 179.7° | 179.7° |
| N3 | C16 | C15 | C14 | 134.0° | 135.2° |
| N3 | C16 | C15 | H2 | 104.3° | 102.3° |
| C16 | N3 | C17 | H8 | 140.4° | 135.7° |
| C16 | N3 | C17 | H9 | 97.5° | 102.3° |
| C16 | C15 | C14 | H2 | 121.7° | 122.5° |
| C16 | C15 | C14 | C13 | 176.5° | 175.4° |
| C16 | C15 | C14 | H3 | 63.2° | 64.7° |
| C16 | C15 | C14 | H4 | 56.1° | 55.3° |
| C16 | C15 | C18 | H6 | 143.2° | 93.3° |
| C16 | C15 | C18 | H7 | 95.1° | 143.0° |
| C15 | C16 | N3 | H17 | 174.0° | 179.7° |
| C15 | C14 | C13 | N2 | 70.2° | 65.3° |
| C14 | C15 | C16 | O3 | 45.6° | 45.1° |
| C15 | C14 | C13 | H3 | 120.4° | 120.0° |
| C15 | C14 | C13 | H4 | 120.3° | 120.0° |
| C15 | C14 | C13 | C19 | 168.4° | 174.7° |
| C15 | C14 | H3 | H4 | 118.9° | 120.0° |
| C15 | C14 | C13 | H5 | 48.7° | 54.7° |
| C14 | C15 | C18 | H6 | 94.7° | 25.3° |
| C14 | C15 | C18 | H7 | 27.1° | 98.4° |
| N2 | C13 | C14 | C19 | 121.4° | 120.0° |
| N2 | C13 | C14 | H5 | 118.9° | 120.0° |
| N2 | C13 | C19 | H5 | 119.3° | 120.0° |
| N2 | C13 | C19 | O4 | 174.4° | 175.0° |
| N2 | C13 | C14 | H3 | 169.5° | 174.7° |
| N2 | C13 | C14 | H4 | 50.1° | 54.8° |
| N2 | C13 | C19 | H27 | 55.7° | 65.0° |
| N2 | C13 | C19 | S1 | 67.8° | 55.0° |
| O3 | C16 | C15 | H2 | 76.1° | 77.4° |
| O3 | C16 | N3 | H17 | 5.6° | 0.6° |
| C14 | C13 | C19 | H5 | 119.6° | 120.1° |
| C14 | C13 | C19 | O4 | 64.6° | 55.0° |
| C13 | C14 | C15 | H2 | 54.7° | 52.9° |
| C13 | C14 | H3 | H4 | 118.9° | 120.0° |
| C14 | C13 | N2 | H18 | 65.2° | 26.2° |
| C14 | C13 | C19 | H27 | 176.8° | 175.0° |
| C14 | C13 | C19 | S1 | 53.3° | 64.9° |
| C13 | C19 | O4 | H27 | 117.9° | 120.0° |
| C13 | C19 | O4 | S1 | 117.9° | 120.0° |
| C13 | C19 | O4 | H1 | 180.0° | 60.0° |
| C19 | C13 | C14 | H3 | 48.1° | 54.8° |
| C19 | C13 | C14 | H4 | 71.3° | 65.2° |
| C19 | C13 | N2 | H18 | 57.5° | 93.7° |
| C13 | C19 | H27 | S1 | 118.9° | 120.0° |
| C13 | C19 | S1 | O7 | 5.0° | 63.3° |
| C13 | C19 | S1 | O9 | 5.0° | 73.4° |
| C13 | C19 | S1 | O8 | 5.0° | 175.0° |
| O4 | C19 | C13 | H5 | 55.0° | 65.0° |
| O4 | C19 | H27 | S1 | 119.8° | 120.0° |
| O4 | C19 | S1 | O7 | 126.1° | 56.6° |
| O4 | C19 | S1 | O9 | 126.1° | 166.7° |
| O4 | C19 | S1 | O8 | 126.1° | 55.1° |
| H1 | O4 | C19 | H27 | 62.0° | 180.0° |
| H1 | O4 | C19 | S1 | 62.1° | 59.9° |
| H2 | C15 | C14 | H3 | 175.1° | 172.8° |
| H2 | C15 | C14 | H4 | 65.6° | 67.2° |
| H2 | C15 | C18 | H6 | 26.8° | 147.9° |
| H2 | C15 | C18 | H7 | 148.5° | 24.3° |
| H3 | C14 | C13 | H5 | 71.6° | 65.3° |
| H4 | C14 | C13 | H5 | 169.1° | 174.8° |
| H5 | C13 | N2 | H18 | 176.4° | 146.2° |
| H5 | C13 | C19 | H27 | 63.7° | 55.0° |
| H5 | C13 | C19 | S1 | 172.9° | 175.0° |
| H6 | C18 | C17 | H8 | 94.9° | 26.2° |
| H6 | C18 | C17 | H9 | 27.2° | 148.3° |
| H7 | C18 | C17 | H8 | 26.9° | 97.5° |
| H7 | C18 | C17 | H9 | 149.0° | 24.5° |
| H8 | C17 | N3 | H17 | 39.6° | 43.9° |
| H9 | C17 | N3 | H17 | 82.5° | 78.0° |
| H10 | C4 | C3 | H11 | 30.4° | 148.2° |
| H10 | C4 | C3 | H12 | 91.5° | 24.5° |
| H10 | C4 | C5 | H42 | 106.5° | 65.7° |
| H10 | C4 | C5 | H43 | 133.1° | 54.3° |
| H11 | C3 | C2 | H13 | 32.6° | 25.3° |
| H11 | C3 | C2 | H14 | 154.6° | 147.9° |
| H12 | C3 | C2 | H13 | 89.4° | 98.4° |
| H12 | C3 | C2 | H14 | 32.6° | 24.1° |
| H15 | C7 | C8 | H19 | 65.4° | 175.0° |
| H15 | C7 | C8 | H20 | 176.2° | 65.0° |
| H15 | C7 | N1 | H44 | 118.0° | 145.0° |
| H16 | C9 | C8 | H19 | 179.0° | 65.0° |
| H16 | C9 | C8 | H20 | 62.6° | 174.9° |
| H16 | C9 | C10 | H21 | 60.6° | 180.0° |
| H16 | C9 | C10 | H22 | 59.4° | 60.0° |
| H16 | C9 | C10 | H23 | 179.3° | 60.1° |
| H16 | C9 | C11 | H24 | 60.9° | 180.0° |
| H16 | C9 | C11 | H25 | 59.1° | 60.0° |
| H16 | C9 | C11 | H26 | 179.0° | 60.0° |
| H21 | C10 | H22 | H23 | 120.0° | 119.9° |
| H24 | C11 | H25 | H26 | 120.0° | 120.0° |
| H27 | C19 | S1 | O7 | 113.7° | 176.6° |
| H27 | C19 | S1 | O9 | 113.7° | 46.7° |
| H27 | C19 | S1 | O8 | 113.7° | 65.0° |
| C19 | S1 | O7 | O9 | 90.0° | 131.5° |
| C19 | S1 | O7 | O8 | 90.0° | 111.8° |
| C19 | S1 | O9 | O8 | 90.0° | 111.7° |
| C19 | S1 | O8 | H28 | 90.0° | 180.0° |
| H29 | C20 | C21 | H31 | 179.9° | 65.6° |
| H30 | C20 | C21 | H31 | 61.1° | 174.3° |
| H31 | C21 | C22 | H32 | 123.0° | 0.1° |
| H31 | C21 | C22 | H33 | 1.0° | 122.6° |
| H31 | C21 | C26 | H39 | 80.7° | 77.7° |
| H32 | C22 | C23 | H34 | 42.2° | 78.3° |
| H33 | C22 | C23 | H34 | 79.8° | 44.6° |
| H34 | C23 | C24 | H35 | 22.5° | 19.9° |
| H34 | C23 | C27 | H40 | 59.0° | 60.4° |
| H34 | C23 | C27 | H41 | 66.1° | 67.5° |
| H35 | C24 | C25 | H37 | 2.7° | 0.0° |
| H37 | C25 | C26 | H39 | 19.0° | 20.3° |
| H39 | C26 | C27 | H40 | 59.6° | 59.5° |
| H39 | C26 | C27 | H41 | 65.5° | 68.3° |
| O7 | S1 | O9 | O8 | 90.0° | 116.8° |
| O7 | S1 | O8 | H28 | 90.0° | 63.9° |
| O9 | S1 | O8 | H28 | 90.0° | 63.9° |
