YOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | S22 | sing | 1.81Å | 1.81Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| O52 | S16 | doub | 1.42Å | 1.43Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | S23 | sing | 1.81Å | 1.77Å | |
| O54 | C53 | sing | 1.43Å | 1.43Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| S16 | C17 | sing | 1.81Å | 1.68Å | |
| S16 | N15 | sing | 1.66Å | 1.61Å | |
| S16 | O51 | doub | 1.42Å | 1.44Å | |
| S23 | C24 | sing | 1.81Å | 1.76Å | |
| C53 | C13 | sing | 1.54Å | 1.52Å | |
| C53 | C55 | sing | 1.55Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C13 | O12 | sing | 1.44Å | 1.43Å | |
| C55 | O56 | sing | 1.43Å | 1.43Å | |
| C55 | C11 | sing | 1.55Å | 1.52Å | |
| N26 | C25 | sing | 1.46Å | 1.45Å | |
| N26 | C27 | sing | 1.35Å | 1.33Å | |
| O12 | C11 | sing | 1.44Å | 1.43Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | O50 | doub | 1.21Å | 1.22Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | N30 | sing | 1.47Å | 1.45Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C09 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.35Å | Aromatic |
| N10 | C06 | sing | 1.37Å | 1.34Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.35Å | Aromatic |
| N30 | C31 | sing | 1.35Å | 1.33Å | |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.35Å | Aromatic |
| C07 | C02 | sing | 1.41Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| N05 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| O49 | C31 | doub | 1.21Å | 1.22Å | |
| C31 | C32 | sing | 1.51Å | 1.50Å | |
| C02 | N01 | sing | 1.38Å | 1.36Å | |
| C02 | N03 | doub | 1.33Å | 1.35Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
| O48 | P39 | sing | 1.61Å | 1.52Å | |
| O33 | C32 | sing | 1.43Å | 1.43Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | C37 | sing | 1.53Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C37 | O38 | sing | 1.43Å | 1.42Å | |
| O40 | P39 | doub | 1.48Å | 1.52Å | |
| P39 | O38 | sing | 1.61Å | 1.62Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C53 | H30 | sing | 1.09Å | 1.10Å | |
| C55 | H31 | sing | 1.09Å | 1.10Å | |
| N01 | H32 | sing | 0.97Å | 1.00Å | |
| N01 | H33 | sing | 0.97Å | 1.00Å | |
| N15 | H34 | sing | 0.97Å | 1.00Å | |
| N20 | H35 | sing | 1.01Å | 1.00Å | |
| N20 | H36 | sing | 1.01Å | 1.00Å | |
| N26 | H38 | sing | 0.97Å | 1.00Å | |
| N30 | H39 | sing | 0.97Å | 1.00Å | |
| O33 | H40 | sing | 0.97Å | 0.95Å | |
| O48 | H42 | sing | 0.97Å | 0.95Å | |
| O54 | H43 | sing | 0.97Å | 0.95Å | |
| O56 | H44 | sing | 0.97Å | 0.95Å | |
| S22 | H45 | sing | 1.35Å | 1.30Å | |
| P39 | O1 | sing | 1.61Å | 49.31Å | |
| O1 | H41 | sing | 0.97Å | 47.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S22 | C21 | C19 | 111.6° | 109.5° |
| S22 | C21 | H11 | 108.9° | 109.4° |
| S22 | C21 | H12 | 108.9° | 109.5° |
| C21 | S22 | H45 | 102.0° | 103.0° |
| C21 | C19 | C18 | 112.9° | 109.5° |
| C21 | C19 | N20 | 108.8° | 109.5° |
| C21 | C19 | H8 | 108.2° | 109.4° |
| C19 | C21 | H11 | 108.9° | 109.5° |
| C19 | C21 | H12 | 108.9° | 109.5° |
| O52 | S16 | C17 | 113.3° | 110.5° |
| O52 | S16 | N15 | 106.8° | 104.3° |
| O52 | S16 | O51 | 106.9° | 121.0° |
| C19 | C18 | C17 | 114.2° | 109.5° |
| C19 | C18 | S23 | 107.2° | 109.4° |
| C18 | C19 | N20 | 109.9° | 109.4° |
| C19 | C18 | H7 | 110.0° | 109.5° |
| C18 | C19 | H8 | 108.1° | 109.5° |
| C17 | C18 | S23 | 108.1° | 109.5° |
| C18 | C17 | S16 | 116.1° | 109.5° |
| C18 | C17 | H5 | 107.8° | 109.5° |
| C18 | C17 | H6 | 107.8° | 109.5° |
| C17 | C18 | H7 | 109.9° | 109.5° |
| C18 | S23 | C24 | 109.2° | 103.0° |
| S23 | C18 | H7 | 107.2° | 109.5° |
| O54 | C53 | C13 | 111.5° | 110.5° |
| O54 | C53 | C55 | 111.2° | 110.5° |
| O54 | C53 | H30 | 111.6° | 110.5° |
| C53 | O54 | H43 | 109.5° | 114.0° |
| N20 | C19 | H8 | 108.8° | 109.5° |
| C19 | N20 | H35 | 109.5° | 111.0° |
| C19 | N20 | H36 | 109.5° | 111.0° |
| N15 | C14 | C13 | 111.0° | 109.4° |
| C14 | N15 | S16 | 104.8° | 120.0° |
| N15 | C14 | H3 | 109.1° | 109.5° |
| N15 | C14 | H4 | 109.1° | 109.5° |
| C14 | N15 | H34 | 110.7° | 120.0° |
| C14 | C13 | C53 | 113.0° | 110.1° |
| C14 | C13 | O12 | 113.1° | 109.8° |
| C14 | C13 | H2 | 108.3° | 109.9° |
| C13 | C14 | H3 | 109.1° | 109.4° |
| C13 | C14 | H4 | 109.1° | 109.5° |
| C17 | S16 | N15 | 110.9° | 104.5° |
| C17 | S16 | O51 | 110.4° | 110.5° |
| S16 | C17 | H5 | 107.8° | 109.4° |
| S16 | C17 | H6 | 107.8° | 109.5° |
| N15 | S16 | O51 | 108.2° | 104.3° |
| S16 | N15 | H34 | 110.6° | 120.0° |
| S23 | C24 | C25 | 109.7° | 109.5° |
| S23 | C24 | H13 | 109.4° | 109.5° |
| S23 | C24 | H14 | 109.4° | 109.4° |
| C13 | C53 | C55 | 101.6° | 104.2° |
| C53 | C13 | O12 | 104.3° | 107.3° |
| C53 | C13 | H2 | 108.4° | 109.8° |
| C13 | C53 | H30 | 110.3° | 110.5° |
| C53 | C55 | O56 | 109.7° | 110.9° |
| C53 | C55 | C11 | 104.1° | 102.1° |
| C55 | C53 | H30 | 110.4° | 110.5° |
| C53 | C55 | H31 | 110.7° | 110.9° |
| C24 | C25 | N26 | 112.2° | 109.5° |
| C25 | C24 | H13 | 109.4° | 109.5° |
| C25 | C24 | H14 | 109.4° | 109.5° |
| C24 | C25 | H15 | 108.8° | 109.5° |
| C24 | C25 | H16 | 108.8° | 109.5° |
| C13 | O12 | C11 | 109.0° | 106.9° |
| O12 | C13 | H2 | 109.5° | 109.9° |
| O56 | C55 | C11 | 109.5° | 110.9° |
| O56 | C55 | H31 | 112.0° | 110.8° |
| C55 | O56 | H44 | 109.5° | 114.0° |
| C55 | C11 | O12 | 106.5° | 103.7° |
| C55 | C11 | N10 | 107.8° | 110.6° |
| C55 | C11 | H1 | 110.2° | 110.7° |
| C11 | C55 | H31 | 110.6° | 110.9° |
| C25 | N26 | C27 | 121.8° | 120.0° |
| N26 | C25 | H15 | 108.8° | 109.5° |
| N26 | C25 | H16 | 108.8° | 109.5° |
| C25 | N26 | H38 | 119.1° | 119.9° |
| N26 | C27 | C28 | 116.0° | 120.0° |
| N26 | C27 | O50 | 123.1° | 120.0° |
| C27 | N26 | H38 | 119.1° | 120.0° |
| O12 | C11 | N10 | 110.0° | 110.6° |
| O12 | C11 | H1 | 111.4° | 110.6° |
| C28 | C27 | O50 | 120.9° | 120.0° |
| C27 | C28 | C29 | 108.6° | 109.5° |
| C27 | C28 | H17 | 109.7° | 109.5° |
| C27 | C28 | H18 | 109.7° | 109.5° |
| C28 | C29 | N30 | 112.1° | 109.5° |
| C29 | C28 | H17 | 109.7° | 109.4° |
| C29 | C28 | H18 | 109.7° | 109.4° |
| C28 | C29 | H19 | 108.8° | 109.4° |
| C28 | C29 | H20 | 108.8° | 109.4° |
| C29 | N30 | C31 | 121.4° | 120.0° |
| N30 | C29 | H19 | 108.8° | 109.5° |
| N30 | C29 | H20 | 108.8° | 109.5° |
| C29 | N30 | H39 | 119.3° | 120.0° |
| C11 | N10 | C09 | 125.7° | 126.3° |
| C11 | N10 | C06 | 126.1° | 126.3° |
| N10 | C11 | H1 | 110.7° | 110.5° |
| N10 | C09 | N08 | 109.2° | 110.0° |
| C09 | N10 | C06 | 108.2° | 107.4° |
| N10 | C09 | H10 | 125.4° | 125.0° |
| C09 | N08 | C07 | 107.5° | 109.5° |
| N08 | C09 | H10 | 125.4° | 125.1° |
| N10 | C06 | C07 | 107.7° | 106.0° |
| N10 | C06 | N05 | 133.0° | 134.9° |
| N08 | C07 | C06 | 107.4° | 107.1° |
| N08 | C07 | C02 | 133.3° | 134.7° |
| N30 | C31 | O49 | 123.2° | 120.0° |
| N30 | C31 | C32 | 115.8° | 120.0° |
| C31 | N30 | H39 | 119.3° | 120.0° |
| C07 | C06 | N05 | 119.3° | 119.1° |
| C06 | C07 | C02 | 119.3° | 118.2° |
| C06 | N05 | C04 | 120.1° | 120.7° |
| C07 | C02 | N01 | 120.6° | 120.8° |
| C07 | C02 | N03 | 119.1° | 118.4° |
| C35 | C34 | C32 | 112.6° | 109.4° |
| C35 | C34 | C37 | 107.5° | 109.5° |
| C35 | C34 | C36 | 109.8° | 109.4° |
| C34 | C35 | H22 | 109.5° | 109.5° |
| C34 | C35 | H23 | 109.5° | 109.5° |
| C34 | C35 | H24 | 109.5° | 109.4° |
| N05 | C04 | N03 | 121.7° | 122.5° |
| N05 | C04 | H9 | 119.2° | 118.8° |
| O49 | C31 | C32 | 121.0° | 120.0° |
| C31 | C32 | O33 | 109.1° | 109.5° |
| C31 | C32 | C34 | 111.6° | 109.4° |
| C31 | C32 | H21 | 108.7° | 109.5° |
| N01 | C02 | N03 | 120.3° | 120.8° |
| C02 | N01 | H32 | 109.5° | 120.0° |
| C02 | N01 | H33 | 109.5° | 120.0° |
| C02 | N03 | C04 | 120.4° | 121.2° |
| N03 | C04 | H9 | 119.1° | 118.8° |
| O48 | P39 | O40 | 108.6° | 109.5° |
| O48 | P39 | O38 | 110.8° | 109.5° |
| P39 | O48 | H42 | 109.5° | 114.0° |
| O48 | P39 | O1 | 141.0° | 109.5° |
| O33 | C32 | C34 | 109.6° | 109.5° |
| O33 | C32 | H21 | 109.6° | 109.5° |
| C32 | O33 | H40 | 109.5° | 114.0° |
| C32 | C34 | C37 | 107.9° | 109.5° |
| C32 | C34 | C36 | 108.8° | 109.5° |
| C34 | C32 | H21 | 108.4° | 109.5° |
| C37 | C34 | C36 | 110.1° | 109.5° |
| C34 | C37 | O38 | 108.3° | 109.5° |
| C34 | C37 | H28 | 109.8° | 109.4° |
| C34 | C37 | H29 | 109.8° | 109.5° |
| C34 | C36 | H25 | 109.5° | 109.5° |
| C34 | C36 | H26 | 109.5° | 109.4° |
| C34 | C36 | H27 | 109.5° | 109.5° |
| C37 | O38 | P39 | 122.3° | 123.0° |
| O38 | C37 | H28 | 109.7° | 109.5° |
| O38 | C37 | H29 | 109.7° | 109.4° |
| O40 | P39 | O38 | 110.7° | 109.5° |
| O40 | P39 | O1 | 38.5° | 109.5° |
| O38 | P39 | O1 | 77.3° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H22 | C35 | H23 | 109.4° | 109.5° |
| H22 | C35 | H24 | 109.5° | 109.4° |
| H23 | C35 | H24 | 109.5° | 109.5° |
| H25 | C36 | H26 | 109.4° | 109.4° |
| H25 | C36 | H27 | 109.5° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.5° |
| H28 | C37 | H29 | 109.5° | 109.5° |
| H32 | N01 | H33 | 109.5° | 120.0° |
| H35 | N20 | H36 | 109.5° | 111.0° |
| P39 | O1 | H41 | 0.8° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S22 | C21 | C19 | H11 | 120.3° | 120.0° |
| S22 | C21 | C19 | H12 | 120.3° | 120.0° |
| S22 | C21 | C19 | C18 | 113.1° | 180.0° |
| S22 | C21 | C19 | N20 | 124.5° | 60.0° |
| S22 | C21 | C19 | H8 | 6.4° | 60.0° |
| S22 | C21 | H11 | H12 | 119.0° | 120.0° |
| C21 | C19 | C18 | N20 | 121.7° | 120.0° |
| C21 | C19 | C18 | H8 | 119.6° | 120.0° |
| C21 | C19 | C18 | C17 | 100.4° | 62.2° |
| C21 | C19 | C18 | S23 | 139.9° | 57.8° |
| C21 | C19 | N20 | H8 | 117.7° | 120.0° |
| C21 | C19 | C18 | H7 | 23.7° | 177.8° |
| C19 | C21 | H11 | H12 | 119.0° | 120.0° |
| C21 | C19 | N20 | H35 | 180.0° | 174.8° |
| C21 | C19 | N20 | H36 | 60.0° | 50.9° |
| C19 | C21 | S22 | H45 | 32.4° | 180.0° |
| O52 | S16 | C17 | C18 | 43.4° | 68.4° |
| O52 | S16 | N15 | C14 | 47.2° | 178.9° |
| O52 | S16 | C17 | N15 | 120.1° | 111.6° |
| O52 | S16 | C17 | O51 | 119.9° | 136.7° |
| O52 | S16 | N15 | O51 | 114.8° | 127.9° |
| O52 | S16 | C17 | H5 | 77.5° | 51.6° |
| O52 | S16 | C17 | H6 | 164.4° | 171.6° |
| O52 | S16 | N15 | H34 | 166.5° | 1.1° |
| C19 | C18 | C17 | S23 | 119.2° | 119.9° |
| C19 | C18 | C17 | H7 | 124.1° | 120.0° |
| C19 | C18 | S23 | H7 | 118.1° | 120.0° |
| C18 | C19 | N20 | H8 | 118.2° | 120.0° |
| C19 | C18 | C17 | S16 | 48.9° | 180.0° |
| C19 | C18 | S23 | C24 | 168.4° | 68.1° |
| C19 | C18 | C17 | H5 | 169.8° | 60.0° |
| C19 | C18 | C17 | H6 | 72.1° | 60.0° |
| C18 | C19 | C21 | H11 | 7.2° | 60.0° |
| C18 | C19 | C21 | H12 | 126.6° | 60.0° |
| C18 | C19 | N20 | H35 | 55.9° | 54.8° |
| C18 | C19 | N20 | H36 | 64.1° | 69.1° |
| C17 | C18 | S23 | H7 | 118.4° | 120.0° |
| C17 | C18 | C19 | N20 | 137.9° | 57.8° |
| C18 | C17 | S16 | H5 | 120.9° | 120.0° |
| C18 | C17 | S16 | H6 | 121.0° | 120.0° |
| C18 | C17 | S16 | N15 | 163.5° | 180.0° |
| C18 | C17 | S16 | O51 | 76.5° | 68.4° |
| C17 | C18 | S23 | C24 | 44.9° | 172.0° |
| C18 | C17 | H5 | H6 | 117.0° | 120.0° |
| C17 | C18 | C19 | H8 | 19.2° | 177.8° |
| S23 | C18 | C19 | N20 | 18.2° | 177.8° |
| S23 | C18 | C17 | S16 | 168.1° | 60.0° |
| C18 | S23 | C24 | C25 | 136.8° | 175.2° |
| S23 | C18 | C17 | H5 | 71.0° | 59.9° |
| S23 | C18 | C17 | H6 | 47.1° | 180.0° |
| S23 | C18 | C19 | H8 | 100.5° | 62.2° |
| C18 | S23 | C24 | H13 | 16.7° | 55.2° |
| C18 | S23 | C24 | H14 | 103.2° | 64.8° |
| O54 | C53 | C13 | C14 | 80.2° | 119.8° |
| O54 | C53 | C13 | C55 | 118.5° | 118.7° |
| O54 | C53 | C13 | H30 | 124.5° | 122.6° |
| O54 | C53 | C55 | H30 | 124.4° | 122.7° |
| O54 | C53 | C13 | O12 | 156.5° | 120.8° |
| O54 | C53 | C55 | O56 | 33.8° | 20.3° |
| O54 | C53 | C55 | C11 | 150.9° | 97.9° |
| O54 | C53 | C13 | H2 | 39.8° | 1.3° |
| O54 | C53 | C55 | H31 | 90.3° | 143.9° |
| N20 | C19 | C18 | H7 | 98.0° | 62.2° |
| N20 | C19 | C21 | H11 | 115.2° | 60.0° |
| N20 | C19 | C21 | H12 | 4.2° | 180.0° |
| C19 | N20 | H35 | H36 | 120.0° | 123.9° |
| N15 | C14 | C13 | H3 | 120.2° | 120.0° |
| N15 | C14 | C13 | H4 | 120.2° | 120.0° |
| C14 | N15 | S16 | C17 | 171.1° | 65.0° |
| C14 | N15 | S16 | H34 | 119.3° | 180.0° |
| C14 | N15 | S16 | O51 | 67.6° | 51.1° |
| N15 | C14 | C13 | C53 | 139.0° | 175.7° |
| N15 | C14 | C13 | O12 | 20.7° | 66.5° |
| N15 | C14 | C13 | H2 | 100.9° | 54.6° |
| N15 | C14 | H3 | H4 | 119.3° | 120.0° |
| C13 | C14 | N15 | S16 | 124.6° | 165.0° |
| C14 | C13 | C53 | O12 | 123.3° | 119.5° |
| C14 | C13 | C53 | H2 | 120.0° | 121.1° |
| C14 | C13 | C53 | C55 | 161.3° | 121.5° |
| C14 | C13 | O12 | H2 | 120.9° | 121.0° |
| C14 | C13 | O12 | C11 | 152.8° | 146.1° |
| C13 | C14 | H3 | H4 | 119.3° | 120.0° |
| C14 | C13 | C53 | H30 | 44.3° | 2.8° |
| C13 | C14 | N15 | H34 | 5.4° | 15.0° |
| C17 | S16 | N15 | O51 | 121.3° | 116.1° |
| S16 | C17 | H5 | H6 | 117.0° | 120.0° |
| S16 | C17 | C18 | H7 | 75.3° | 60.0° |
| C17 | S16 | N15 | H34 | 69.7° | 115.0° |
| S16 | N15 | C14 | H3 | 4.4° | 45.0° |
| S16 | N15 | C14 | H4 | 115.1° | 75.0° |
| N15 | S16 | C17 | H5 | 42.6° | 60.0° |
| N15 | S16 | C17 | H6 | 75.5° | 60.0° |
| O51 | S16 | C17 | H5 | 162.6° | 171.7° |
| O51 | S16 | C17 | H6 | 44.5° | 51.7° |
| O51 | S16 | N15 | H34 | 51.6° | 128.9° |
| S23 | C24 | C25 | H13 | 120.0° | 120.0° |
| S23 | C24 | C25 | H14 | 120.0° | 120.0° |
| S23 | C24 | C25 | N26 | 103.1° | 180.0° |
| C24 | S23 | C18 | H7 | 73.5° | 51.9° |
| S23 | C24 | H13 | H14 | 119.9° | 120.0° |
| S23 | C24 | C25 | H15 | 17.3° | 60.0° |
| S23 | C24 | C25 | H16 | 136.5° | 59.9° |
| C13 | C53 | C55 | H30 | 116.9° | 118.7° |
| C53 | C13 | O12 | H2 | 115.9° | 119.4° |
| C13 | C53 | C55 | O56 | 84.9° | 139.0° |
| C13 | C53 | C55 | C11 | 32.2° | 20.8° |
| C53 | C13 | O12 | C11 | 29.6° | 26.4° |
| C53 | C13 | C14 | H3 | 18.8° | 55.7° |
| C53 | C13 | C14 | H4 | 100.8° | 64.4° |
| C13 | C53 | C55 | H31 | 151.0° | 97.4° |
| C13 | C53 | O54 | H43 | 180.0° | 180.0° |
| C55 | C53 | C13 | O12 | 38.0° | 2.1° |
| C53 | C55 | O56 | C11 | 113.7° | 112.7° |
| C53 | C55 | O56 | H31 | 123.3° | 123.7° |
| C53 | C55 | C11 | H31 | 118.9° | 118.2° |
| C53 | C55 | C11 | O12 | 15.7° | 37.0° |
| C53 | C55 | C11 | N10 | 102.4° | 155.6° |
| C53 | C55 | C11 | H1 | 136.7° | 81.7° |
| C55 | C53 | C13 | H2 | 78.6° | 117.4° |
| C55 | C53 | O54 | H43 | 67.5° | 65.2° |
| C53 | C55 | O56 | H44 | 180.0° | 61.5° |
| C24 | C25 | N26 | H15 | 120.4° | 120.0° |
| C24 | C25 | N26 | H16 | 120.4° | 120.1° |
| C24 | C25 | N26 | C27 | 114.9° | 180.0° |
| C25 | C24 | H13 | H14 | 119.9° | 120.0° |
| C24 | C25 | H15 | H16 | 118.8° | 120.0° |
| C24 | C25 | N26 | H38 | 65.1° | 0.0° |
| C13 | O12 | C11 | C55 | 8.7° | 40.0° |
| C13 | O12 | C11 | N10 | 125.3° | 158.6° |
| C13 | O12 | C11 | H1 | 111.5° | 78.6° |
| O12 | C13 | C14 | H3 | 99.5° | 173.6° |
| O12 | C13 | C14 | H4 | 140.9° | 53.5° |
| O12 | C13 | C53 | H30 | 79.0° | 116.6° |
| O56 | C55 | C11 | H31 | 123.8° | 123.6° |
| O56 | C55 | C11 | O12 | 101.6° | 155.1° |
| O56 | C55 | C11 | N10 | 140.3° | 86.3° |
| O56 | C55 | C11 | H1 | 19.4° | 36.5° |
| O56 | C55 | C53 | H30 | 158.1° | 102.4° |
| C55 | C11 | O12 | N10 | 116.5° | 118.6° |
| C55 | C11 | O12 | H1 | 120.2° | 118.6° |
| C55 | C11 | N10 | H1 | 120.6° | 122.9° |
| C55 | C11 | N10 | C09 | 111.1° | 92.8° |
| C55 | C11 | N10 | C06 | 67.8° | 87.2° |
| C11 | C55 | C53 | H30 | 84.7° | 139.4° |
| C11 | C55 | O56 | H44 | 66.3° | 174.2° |
| C25 | N26 | C27 | H38 | 180.0° | 179.9° |
| C25 | N26 | C27 | C28 | 174.0° | 180.0° |
| C25 | N26 | C27 | O50 | 6.5° | 0.0° |
| N26 | C25 | C24 | H13 | 136.9° | 60.0° |
| N26 | C25 | C24 | H14 | 16.9° | 60.0° |
| N26 | C25 | H15 | H16 | 118.8° | 120.0° |
| N26 | C27 | C28 | O50 | 179.5° | 180.0° |
| N26 | C27 | C28 | C29 | 33.0° | 180.0° |
| C27 | N26 | C25 | H15 | 5.4° | 59.9° |
| C27 | N26 | C25 | H16 | 124.6° | 60.0° |
| N26 | C27 | C28 | H17 | 86.8° | 60.0° |
| N26 | C27 | C28 | H18 | 152.9° | 60.0° |
| O12 | C11 | N10 | H1 | 123.6° | 122.8° |
| O12 | C11 | N10 | C09 | 4.7° | 21.4° |
| O12 | C11 | N10 | C06 | 176.5° | 158.6° |
| C11 | O12 | C13 | H2 | 86.3° | 92.9° |
| O12 | C11 | C55 | H31 | 134.5° | 81.3° |
| C27 | C28 | C29 | H17 | 119.9° | 120.0° |
| C27 | C28 | C29 | H18 | 119.8° | 120.0° |
| C27 | C28 | C29 | N30 | 115.7° | 180.0° |
| C27 | C28 | H17 | H18 | 120.4° | 120.0° |
| C27 | C28 | C29 | H19 | 4.7° | 60.0° |
| C27 | C28 | C29 | H20 | 123.9° | 60.0° |
| C28 | C27 | N26 | H38 | 6.0° | 0.1° |
| O50 | C27 | C28 | C29 | 147.5° | 0.0° |
| O50 | C27 | C28 | H17 | 92.7° | 120.0° |
| O50 | C27 | C28 | H18 | 27.6° | 120.0° |
| O50 | C27 | N26 | H38 | 173.5° | 180.0° |
| C28 | C29 | N30 | H19 | 120.4° | 120.0° |
| C28 | C29 | N30 | H20 | 120.4° | 120.0° |
| C28 | C29 | N30 | C31 | 106.2° | 180.0° |
| C29 | C28 | H17 | H18 | 120.4° | 119.9° |
| C28 | C29 | H19 | H20 | 118.8° | 119.9° |
| C28 | C29 | N30 | H39 | 73.8° | 0.0° |
| C29 | N30 | C31 | H39 | 180.0° | 180.0° |
| C29 | N30 | C31 | O49 | 5.6° | 5.0° |
| C29 | N30 | C31 | C32 | 175.1° | 175.1° |
| N30 | C29 | C28 | H17 | 124.5° | 60.0° |
| N30 | C29 | C28 | H18 | 4.2° | 60.0° |
| N30 | C29 | H19 | H20 | 118.8° | 120.1° |
| C11 | N10 | C09 | C06 | 179.0° | 180.0° |
| C11 | N10 | C09 | N08 | 179.7° | 180.0° |
| C11 | N10 | C06 | C07 | 179.6° | 180.0° |
| C11 | N10 | C06 | N05 | 0.7° | 0.1° |
| C11 | N10 | C09 | H10 | 0.3° | 0.0° |
| N10 | C11 | C55 | H31 | 16.5° | 37.3° |
| N10 | C09 | N08 | H10 | 180.0° | 179.9° |
| N10 | C09 | N08 | C07 | 0.5° | 0.0° |
| C09 | N10 | C06 | C07 | 0.6° | 0.0° |
| C09 | N10 | C06 | N05 | 179.7° | 179.9° |
| C09 | N10 | C11 | H1 | 128.3° | 144.3° |
| N08 | C09 | N10 | C06 | 0.7° | 0.0° |
| C09 | N08 | C07 | C06 | 0.1° | 0.0° |
| C09 | N08 | C07 | C02 | 179.9° | 179.9° |
| N10 | C06 | C07 | N08 | 0.3° | 0.0° |
| N10 | C06 | C07 | N05 | 179.8° | 179.9° |
| N10 | C06 | C07 | C02 | 179.7° | 179.9° |
| N10 | C06 | N05 | C04 | 179.8° | 179.7° |
| C06 | N10 | C11 | H1 | 52.8° | 35.7° |
| C06 | N10 | C09 | H10 | 179.3° | 180.0° |
| N08 | C07 | C06 | C02 | 180.0° | 180.0° |
| N08 | C07 | C06 | N05 | 180.0° | 180.0° |
| N08 | C07 | C02 | N01 | 0.1° | 0.1° |
| N08 | C07 | C02 | N03 | 179.9° | 179.7° |
| C07 | N08 | C09 | H10 | 179.5° | 180.0° |
| N30 | C31 | O49 | C32 | 179.3° | 180.0° |
| N30 | C31 | C32 | O33 | 17.3° | 168.5° |
| N30 | C31 | C32 | C34 | 103.9° | 71.5° |
| C31 | N30 | C29 | H19 | 14.2° | 60.0° |
| C31 | N30 | C29 | H20 | 133.4° | 60.0° |
| N30 | C31 | C32 | H21 | 136.7° | 48.5° |
| C07 | C06 | N05 | C04 | 0.1° | 0.2° |
| C06 | C07 | C02 | N01 | 179.9° | 180.0° |
| C06 | C07 | C02 | N03 | 0.1° | 0.2° |
| N05 | C06 | C07 | C02 | 0.0° | 0.0° |
| C06 | N05 | C04 | N03 | 0.1° | 0.3° |
| C06 | N05 | C04 | H9 | 179.9° | 179.7° |
| C07 | C02 | N01 | N03 | 179.8° | 179.8° |
| C07 | C02 | N03 | C04 | 0.1° | 0.2° |
| C07 | C02 | N01 | H32 | 179.7° | 179.8° |
| C07 | C02 | N01 | H33 | 60.2° | 0.3° |
| C35 | C34 | C32 | C31 | 17.1° | 176.7° |
| C35 | C34 | C32 | O33 | 103.7° | 63.3° |
| C35 | C34 | C32 | C37 | 118.6° | 120.0° |
| C35 | C34 | C32 | C36 | 122.0° | 119.9° |
| C35 | C34 | C37 | C36 | 119.6° | 120.0° |
| C35 | C34 | C37 | O38 | 101.3° | 60.0° |
| C35 | C34 | C32 | H21 | 136.7° | 56.7° |
| C34 | C35 | H22 | H23 | 120.0° | 120.1° |
| C34 | C35 | H22 | H24 | 120.0° | 119.9° |
| C34 | C35 | H23 | H24 | 120.0° | 120.0° |
| C35 | C34 | C36 | H25 | 180.0° | 173.6° |
| C35 | C34 | C36 | H26 | 60.0° | 53.7° |
| C35 | C34 | C36 | H27 | 60.0° | 66.3° |
| C35 | C34 | C37 | H28 | 18.5° | 180.0° |
| C35 | C34 | C37 | H29 | 138.9° | 60.0° |
| N05 | C04 | N03 | C02 | 0.0° | 0.0° |
| N05 | C04 | N03 | H9 | 180.0° | 180.0° |
| O49 | C31 | C32 | O33 | 162.1° | 11.4° |
| O49 | C31 | C32 | C34 | 76.8° | 108.6° |
| O49 | C31 | C32 | H21 | 42.7° | 131.4° |
| O49 | C31 | N30 | H39 | 174.4° | 175.0° |
| C31 | C32 | O33 | C34 | 122.4° | 119.9° |
| C31 | C32 | O33 | H21 | 118.8° | 120.0° |
| C31 | C32 | C34 | H21 | 119.6° | 120.0° |
| C31 | C32 | C34 | C37 | 135.7° | 63.3° |
| C31 | C32 | C34 | C36 | 104.8° | 56.8° |
| C32 | C31 | N30 | H39 | 4.9° | 5.0° |
| C31 | C32 | O33 | H40 | 180.0° | 60.0° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| C02 | N01 | H32 | H33 | 120.1° | 180.0° |
| C02 | N03 | C04 | H9 | 180.0° | 179.9° |
| N03 | C02 | N01 | H32 | 0.0° | 0.0° |
| N03 | C02 | N01 | H33 | 120.0° | 179.9° |
| O48 | P39 | O38 | C37 | 57.5° | 65.0° |
| O48 | P39 | O40 | O38 | 121.8° | 120.0° |
| O48 | P39 | O40 | O1 | 153.4° | 120.0° |
| O48 | P39 | O38 | O1 | 140.0° | 120.0° |
| O48 | P39 | O1 | H41 | 80.2° | 60.0° |
| O33 | C32 | C34 | H21 | 119.5° | 120.1° |
| O33 | C32 | C34 | C37 | 14.8° | 56.7° |
| O33 | C32 | C34 | C36 | 134.3° | 176.7° |
| C32 | C34 | C37 | C36 | 118.6° | 120.0° |
| C32 | C34 | C37 | O38 | 136.9° | 179.9° |
| C32 | C34 | C35 | H22 | 180.0° | 64.8° |
| C32 | C34 | C35 | H23 | 60.0° | 175.2° |
| C32 | C34 | C35 | H24 | 60.0° | 55.1° |
| C32 | C34 | C36 | H25 | 56.3° | 66.4° |
| C32 | C34 | C36 | H26 | 63.7° | 173.6° |
| C32 | C34 | C36 | H27 | 176.3° | 53.6° |
| C32 | C34 | C37 | H28 | 103.2° | 60.0° |
| C32 | C34 | C37 | H29 | 17.1° | 60.0° |
| C34 | C32 | O33 | H40 | 57.6° | 60.0° |
| C34 | C37 | O38 | H28 | 119.8° | 120.0° |
| C34 | C37 | O38 | H29 | 119.8° | 120.0° |
| C34 | C37 | O38 | P39 | 102.5° | 180.0° |
| C37 | C34 | C32 | H21 | 104.7° | 176.7° |
| C37 | C34 | C35 | H22 | 61.2° | 175.2° |
| C37 | C34 | C35 | H23 | 178.8° | 55.2° |
| C37 | C34 | C35 | H24 | 58.8° | 64.9° |
| C37 | C34 | C36 | H25 | 61.8° | 53.6° |
| C37 | C34 | C36 | H26 | 178.2° | 66.3° |
| C37 | C34 | C36 | H27 | 58.2° | 173.7° |
| C34 | C37 | H28 | H29 | 120.5° | 120.0° |
| C36 | C34 | C37 | O38 | 18.3° | 60.0° |
| C36 | C34 | C32 | H21 | 14.8° | 63.2° |
| C36 | C34 | C35 | H22 | 58.6° | 55.2° |
| C36 | C34 | C35 | H23 | 61.4° | 64.9° |
| C36 | C34 | C35 | H24 | 178.6° | 175.1° |
| C34 | C36 | H25 | H26 | 120.0° | 119.9° |
| C34 | C36 | H25 | H27 | 120.0° | 120.0° |
| C34 | C36 | H26 | H27 | 120.0° | 120.0° |
| C36 | C34 | C37 | H28 | 138.1° | 60.0° |
| C36 | C34 | C37 | H29 | 101.5° | 180.0° |
| C37 | O38 | P39 | O40 | 63.1° | 54.9° |
| O38 | C37 | H28 | H29 | 120.5° | 120.0° |
| C37 | O38 | P39 | O1 | 82.6° | 175.0° |
| O40 | P39 | O38 | O1 | 19.5° | 120.0° |
| O40 | P39 | O48 | H42 | 0.0° | 179.9° |
| O40 | P39 | O1 | H41 | 37.7° | 60.0° |
| P39 | O38 | C37 | H28 | 17.3° | 60.0° |
| P39 | O38 | C37 | H29 | 137.6° | 60.1° |
| O38 | P39 | O48 | H42 | 121.7° | 59.9° |
| O38 | P39 | O1 | H41 | 172.4° | 180.0° |
| H1 | C11 | C55 | H31 | 104.4° | 160.1° |
| H2 | C13 | C14 | H3 | 138.9° | 65.4° |
| H2 | C13 | C14 | H4 | 19.3° | 174.5° |
| H2 | C13 | C53 | H30 | 164.3° | 124.0° |
| H3 | C14 | N15 | H34 | 114.9° | 135.0° |
| H4 | C14 | N15 | H34 | 125.6° | 105.0° |
| H5 | C17 | C18 | H7 | 45.7° | 180.0° |
| H6 | C17 | C18 | H7 | 163.8° | 60.0° |
| H7 | C18 | C19 | H8 | 143.3° | 57.8° |
| H8 | C19 | C21 | H11 | 126.8° | 180.0° |
| H8 | C19 | C21 | H12 | 113.9° | 60.0° |
| H8 | C19 | N20 | H35 | 62.3° | 65.2° |
| H8 | C19 | N20 | H36 | 177.6° | 170.9° |
| H11 | C21 | S22 | H45 | 88.0° | 60.0° |
| H12 | C21 | S22 | H45 | 152.6° | 60.0° |
| H13 | C24 | C25 | H15 | 102.7° | 60.0° |
| H13 | C24 | C25 | H16 | 16.5° | 179.9° |
| H14 | C24 | C25 | H15 | 137.4° | 180.0° |
| H14 | C24 | C25 | H16 | 103.5° | 60.0° |
| H15 | C25 | N26 | H38 | 174.5° | 120.0° |
| H16 | C25 | N26 | H38 | 55.4° | 120.1° |
| H17 | C28 | C29 | H19 | 115.1° | 180.0° |
| H17 | C28 | C29 | H20 | 4.1° | 60.0° |
| H18 | C28 | C29 | H19 | 124.6° | 60.0° |
| H18 | C28 | C29 | H20 | 116.2° | 180.0° |
| H19 | C29 | N30 | H39 | 165.8° | 120.0° |
| H20 | C29 | N30 | H39 | 46.6° | 119.9° |
| H21 | C32 | O33 | H40 | 61.2° | 180.0° |
| H22 | C35 | H23 | H24 | 120.0° | 120.0° |
| H25 | C36 | H26 | H27 | 120.0° | 120.0° |
| H30 | C53 | C55 | H31 | 34.1° | 21.2° |
| H30 | C53 | O54 | H43 | 56.2° | 57.4° |
| H31 | C55 | O56 | H44 | 56.7° | 62.2° |
| H42 | O48 | P39 | O1 | 26.3° | 60.0° |
