3OY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.33Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O12 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| BR11 | C7 | sing | 1.89Å | 1.88Å | |
| C7 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | O12 | sing | 1.43Å | 1.42Å | |
| C17 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N16 | C15 | sing | 1.47Å | 1.50Å | |
| C18 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C35 | N16 | sing | 1.35Å | 1.41Å | |
| C17 | N16 | sing | 1.47Å | 1.48Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O19 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | N20 | sing | 1.35Å | 1.39Å | |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C26 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C25 | C24 | doub | 1.31Å | 1.33Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H25A | sing | 1.08Å | 1.08Å | |
| O27 | C26 | doub | 1.21Å | 1.21Å | |
| C26 | N28 | sing | 1.35Å | 1.38Å | |
| N28 | S29 | sing | 1.66Å | 1.64Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| O30 | S29 | doub | 1.42Å | 1.44Å | |
| S29 | O31 | doub | 1.42Å | 1.44Å | |
| S29 | C32 | sing | 1.81Å | 1.80Å | |
| C32 | C34 | sing | 1.53Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | C33 | sing | 1.53Å | 1.50Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C37 | C35 | sing | 1.51Å | 1.54Å | |
| C35 | O36 | doub | 1.21Å | 1.21Å | |
| N38 | C37 | sing | 1.47Å | 1.47Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | N38 | sing | 1.35Å | 1.38Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C42 | C40 | sing | 1.51Å | 1.51Å | |
| C40 | O41 | doub | 1.21Å | 1.21Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 119.8° | 121.9° |
| N2 | C1 | H1 | 120.1° | 119.0° |
| C1 | N2 | C4 | 120.6° | 122.7° |
| C3 | C1 | H1 | 120.1° | 119.1° |
| C1 | C3 | C5 | 119.8° | 118.9° |
| C1 | C3 | H3 | 120.1° | 120.5° |
| N2 | C4 | O12 | 120.4° | 120.1° |
| N2 | C4 | C6 | 119.8° | 119.7° |
| C5 | C3 | H3 | 120.1° | 120.6° |
| C3 | C5 | C6 | 120.5° | 118.2° |
| C3 | C5 | C10 | 119.2° | 122.2° |
| O12 | C4 | C6 | 119.8° | 120.1° |
| C4 | O12 | C13 | 127.8° | 117.0° |
| C4 | C6 | C5 | 119.5° | 118.6° |
| C4 | C6 | C8 | 121.1° | 122.0° |
| C6 | C5 | C10 | 120.3° | 119.5° |
| C5 | C6 | C8 | 119.4° | 119.4° |
| C5 | C10 | C9 | 120.2° | 119.6° |
| C5 | C10 | H10 | 119.9° | 120.2° |
| C6 | C8 | C7 | 120.0° | 119.5° |
| C6 | C8 | H8 | 120.0° | 120.2° |
| C8 | C7 | BR11 | 120.0° | 119.5° |
| C8 | C7 | C9 | 120.7° | 121.1° |
| C7 | C8 | H8 | 120.0° | 120.3° |
| BR11 | C7 | C9 | 119.4° | 119.5° |
| C7 | C9 | C10 | 119.5° | 120.9° |
| C7 | C9 | H9 | 120.3° | 119.5° |
| C10 | C9 | H9 | 120.3° | 119.5° |
| C9 | C10 | H10 | 119.9° | 120.2° |
| O12 | C13 | C17 | 104.9° | 111.0° |
| O12 | C13 | C14 | 112.3° | 111.0° |
| O12 | C13 | H13 | 108.9° | 110.9° |
| C17 | C13 | C14 | 103.6° | 101.6° |
| C17 | C13 | H13 | 116.9° | 111.0° |
| C13 | C17 | N16 | 103.7° | 104.8° |
| C13 | C17 | H17 | 111.5° | 110.4° |
| C13 | C17 | H17A | 111.4° | 110.4° |
| C14 | C13 | H13 | 110.1° | 111.0° |
| C13 | C14 | C15 | 99.7° | 102.9° |
| C13 | C14 | H14 | 112.9° | 110.7° |
| C13 | C14 | H14A | 112.9° | 110.7° |
| C15 | C14 | H14 | 112.8° | 110.7° |
| C15 | C14 | H14A | 112.8° | 110.9° |
| C14 | C15 | N16 | 107.8° | 107.3° |
| C14 | C15 | C18 | 117.1° | 109.9° |
| C14 | C15 | H15 | 104.7° | 109.9° |
| H14 | C14 | H14A | 105.9° | 110.7° |
| N16 | C15 | C18 | 107.3° | 110.0° |
| N16 | C15 | H15 | 115.0° | 109.9° |
| C15 | N16 | C35 | 125.8° | 125.7° |
| C15 | N16 | C17 | 106.4° | 108.7° |
| C18 | C15 | H15 | 105.2° | 109.9° |
| C15 | C18 | O19 | 119.6° | 120.0° |
| C15 | C18 | N20 | 120.1° | 120.0° |
| C35 | N16 | C17 | 127.8° | 125.6° |
| N16 | C35 | C37 | 124.4° | 120.0° |
| N16 | C35 | O36 | 118.7° | 120.0° |
| N16 | C17 | H17 | 111.5° | 110.4° |
| N16 | C17 | H17A | 111.5° | 110.3° |
| H17 | C17 | H17A | 107.4° | 110.4° |
| O19 | C18 | N20 | 120.2° | 120.0° |
| C18 | N20 | C21 | 123.8° | 120.1° |
| C18 | N20 | HN20 | 118.1° | 119.9° |
| C21 | N20 | HN20 | 118.1° | 120.0° |
| N20 | C21 | C22 | 117.2° | 117.5° |
| N20 | C21 | C26 | 106.9° | 115.5° |
| N20 | C21 | C23 | 122.3° | 117.5° |
| C22 | C21 | C26 | 123.4° | 117.5° |
| C22 | C21 | C23 | 59.8° | 60.1° |
| C21 | C22 | C24 | 122.3° | 117.5° |
| C21 | C22 | C23 | 59.8° | 60.0° |
| C21 | C22 | H22 | 135.2° | 117.6° |
| C26 | C21 | C23 | 121.4° | 117.6° |
| C21 | C26 | O27 | 117.5° | 120.0° |
| C21 | C26 | N28 | 125.3° | 120.0° |
| C21 | C23 | C22 | 60.4° | 60.0° |
| C21 | C23 | H23 | 130.7° | 117.5° |
| C21 | C23 | H23A | 130.7° | 117.5° |
| C24 | C22 | C23 | 122.4° | 117.5° |
| C24 | C22 | H22 | 87.0° | 115.6° |
| C22 | C24 | C25 | 116.9° | 120.0° |
| C22 | C24 | H24 | 121.5° | 120.0° |
| C23 | C22 | H22 | 135.1° | 117.5° |
| C22 | C23 | H23 | 130.7° | 117.5° |
| C22 | C23 | H23A | 130.7° | 117.5° |
| H23 | C23 | H23A | 82.1° | 115.6° |
| C25 | C24 | H24 | 121.5° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C24 | C25 | H25A | 120.0° | 120.0° |
| H25 | C25 | H25A | 120.0° | 120.0° |
| O27 | C26 | N28 | 117.3° | 120.0° |
| C26 | N28 | S29 | 124.0° | 120.0° |
| C26 | N28 | HN28 | 118.0° | 120.0° |
| S29 | N28 | HN28 | 118.0° | 120.0° |
| N28 | S29 | O30 | 110.5° | 104.2° |
| N28 | S29 | O31 | 109.1° | 104.3° |
| N28 | S29 | C32 | 109.1° | 104.5° |
| O30 | S29 | O31 | 108.4° | 121.0° |
| O30 | S29 | C32 | 111.4° | 110.5° |
| O31 | S29 | C32 | 108.3° | 110.6° |
| S29 | C32 | C34 | 123.2° | 117.5° |
| S29 | C32 | C33 | 119.5° | 117.5° |
| S29 | C32 | H32 | 88.4° | 115.6° |
| C34 | C32 | C33 | 58.8° | 60.0° |
| C34 | C32 | H32 | 134.0° | 117.5° |
| C32 | C34 | C33 | 62.0° | 60.0° |
| C32 | C34 | H34 | 129.7° | 117.5° |
| C32 | C34 | H34A | 129.8° | 117.5° |
| C33 | C32 | H32 | 137.1° | 117.5° |
| C32 | C33 | C34 | 59.2° | 60.0° |
| C32 | C33 | H33 | 131.3° | 117.5° |
| C32 | C33 | H33A | 131.3° | 117.5° |
| C34 | C33 | H33 | 131.3° | 117.5° |
| C34 | C33 | H33A | 131.3° | 117.5° |
| C33 | C34 | H34 | 129.8° | 117.5° |
| C33 | C34 | H34A | 129.8° | 117.6° |
| H33 | C33 | H33A | 81.2° | 115.5° |
| H34 | C34 | H34A | 83.5° | 115.5° |
| C37 | C35 | O36 | 116.9° | 120.0° |
| C35 | C37 | N38 | 112.5° | 109.5° |
| C35 | C37 | C39 | 110.2° | 109.5° |
| C35 | C37 | H37 | 106.9° | 109.5° |
| N38 | C37 | C39 | 109.4° | 109.5° |
| N38 | C37 | H37 | 107.7° | 109.4° |
| C37 | N38 | C40 | 122.4° | 120.0° |
| C37 | N38 | HN38 | 118.8° | 119.9° |
| C39 | C37 | H37 | 110.1° | 109.5° |
| C37 | C39 | H39 | 109.5° | 109.5° |
| C37 | C39 | H39A | 109.5° | 109.4° |
| C37 | C39 | H39B | 109.5° | 109.4° |
| C40 | N38 | HN38 | 118.8° | 120.0° |
| N38 | C40 | C42 | 122.4° | 120.0° |
| N38 | C40 | O41 | 119.6° | 120.0° |
| H39 | C39 | H39A | 109.4° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| C42 | C40 | O41 | 118.0° | 120.0° |
| C40 | C42 | C43 | 113.8° | 109.5° |
| C40 | C42 | H42 | 108.0° | 109.5° |
| C40 | C42 | H42A | 108.0° | 109.5° |
| C43 | C42 | H42 | 108.1° | 109.5° |
| C43 | C42 | H42A | 108.0° | 109.4° |
| C42 | C43 | H43 | 109.5° | 109.5° |
| C42 | C43 | H43A | 109.4° | 109.5° |
| C42 | C43 | H43B | 109.5° | 109.4° |
| H42 | C42 | H42A | 110.8° | 109.5° |
| H43 | C43 | H43A | 109.5° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | H1 | 180.0° | 179.6° |
| N2 | C1 | C3 | C5 | 0.2° | 0.4° |
| N2 | C1 | C3 | H3 | 179.8° | 179.7° |
| C1 | N2 | C4 | O12 | 179.9° | 180.0° |
| C1 | N2 | C4 | C6 | 0.0° | 0.1° |
| C3 | C1 | N2 | C4 | 0.2° | 0.1° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C6 | 0.1° | 0.6° |
| C1 | C3 | C5 | C10 | 179.7° | 180.0° |
| H1 | C1 | N2 | C4 | 179.9° | 179.7° |
| H1 | C1 | C3 | C5 | 179.8° | 180.0° |
| H1 | C1 | C3 | H3 | 0.2° | 0.1° |
| N2 | C4 | O12 | C6 | 179.9° | 180.0° |
| N2 | C4 | C6 | C5 | 0.1° | 0.3° |
| N2 | C4 | C6 | C8 | 179.9° | 180.0° |
| N2 | C4 | O12 | C13 | 10.0° | 0.1° |
| C3 | C5 | C6 | C4 | 0.0° | 0.6° |
| C3 | C5 | C6 | C10 | 179.8° | 179.4° |
| C3 | C5 | C6 | C8 | 180.0° | 179.8° |
| C3 | C5 | C10 | C9 | 179.9° | 179.9° |
| C3 | C5 | C10 | H10 | 0.1° | 0.1° |
| H3 | C3 | C5 | C6 | 179.9° | 179.5° |
| H3 | C3 | C5 | C10 | 0.3° | 0.1° |
| O12 | C4 | C6 | C5 | 179.9° | 179.7° |
| O12 | C4 | C6 | C8 | 0.0° | 0.1° |
| C4 | O12 | C13 | C17 | 159.5° | 97.8° |
| C4 | O12 | C13 | C14 | 88.6° | 150.0° |
| C4 | O12 | C13 | H13 | 33.7° | 26.1° |
| C4 | C6 | C5 | C8 | 180.0° | 179.7° |
| C4 | C6 | C5 | C10 | 179.8° | 180.0° |
| C4 | C6 | C8 | C7 | 180.0° | 180.0° |
| C4 | C6 | C8 | H8 | 0.0° | 0.1° |
| C6 | C4 | O12 | C13 | 170.1° | 180.0° |
| C5 | C6 | C8 | C7 | 0.0° | 0.4° |
| C5 | C6 | C8 | H8 | 179.9° | 179.7° |
| C6 | C5 | C10 | C9 | 0.3° | 0.6° |
| C6 | C5 | C10 | H10 | 179.7° | 179.5° |
| C10 | C5 | C6 | C8 | 0.1° | 0.4° |
| C5 | C10 | C9 | C7 | 0.2° | 0.8° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 179.9° |
| C6 | C8 | C7 | H8 | 180.0° | 179.9° |
| C6 | C8 | C7 | BR11 | 179.9° | 179.7° |
| C6 | C8 | C7 | C9 | 0.1° | 0.6° |
| C8 | C7 | BR11 | C9 | 179.8° | 179.2° |
| C8 | C7 | C9 | C10 | 0.0° | 0.8° |
| C8 | C7 | C9 | H9 | 180.0° | 179.9° |
| BR11 | C7 | C8 | H8 | 0.0° | 0.3° |
| BR11 | C7 | C9 | C10 | 179.8° | 180.0° |
| BR11 | C7 | C9 | H9 | 0.2° | 0.7° |
| C9 | C7 | C8 | H8 | 179.9° | 179.5° |
| C7 | C9 | C10 | H9 | 180.0° | 179.3° |
| C7 | C9 | C10 | H10 | 179.8° | 179.3° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| O12 | C13 | C17 | C14 | 117.9° | 118.1° |
| O12 | C13 | C17 | H13 | 120.8° | 123.8° |
| O12 | C13 | C14 | H13 | 121.5° | 123.8° |
| O12 | C13 | C14 | C15 | 70.5° | 153.6° |
| O12 | C13 | C14 | H14 | 49.5° | 35.2° |
| O12 | C13 | C14 | H14A | 169.5° | 87.9° |
| O12 | C13 | C17 | N16 | 77.8° | 155.1° |
| O12 | C13 | C17 | H17 | 162.2° | 86.0° |
| O12 | C13 | C17 | H17A | 42.2° | 36.3° |
| C17 | C13 | C14 | H13 | 125.8° | 118.1° |
| C17 | C13 | C14 | C15 | 42.2° | 35.5° |
| C17 | C13 | C14 | H14 | 162.2° | 82.9° |
| C17 | C13 | C14 | H14A | 77.8° | 154.0° |
| C13 | C17 | N16 | C15 | 20.6° | 24.1° |
| C13 | C17 | N16 | C35 | 159.9° | 155.9° |
| C13 | C17 | N16 | H17 | 120.0° | 118.9° |
| C13 | C17 | N16 | H17A | 120.0° | 118.8° |
| C13 | C17 | H17 | H17A | 122.3° | 122.3° |
| C13 | C14 | C15 | H14 | 120.0° | 118.3° |
| C13 | C14 | C15 | H14A | 120.0° | 118.4° |
| C13 | C14 | H14 | H14A | 124.0° | 123.1° |
| C13 | C14 | C15 | N16 | 29.8° | 22.2° |
| C13 | C14 | C15 | C18 | 150.8° | 97.4° |
| C13 | C14 | C15 | H15 | 93.1° | 141.6° |
| C14 | C13 | C17 | N16 | 40.2° | 37.0° |
| C14 | C13 | C17 | H17 | 79.9° | 155.9° |
| C14 | C13 | C17 | H17A | 160.2° | 81.8° |
| H13 | C13 | C14 | C15 | 168.0° | 82.6° |
| H13 | C13 | C14 | H14 | 72.0° | 159.0° |
| H13 | C13 | C14 | H14A | 48.0° | 35.9° |
| H13 | C13 | C17 | N16 | 161.5° | 81.1° |
| H13 | C13 | C17 | H17 | 41.5° | 37.8° |
| H13 | C13 | C17 | H17A | 78.5° | 160.1° |
| C15 | C14 | H14 | H14A | 123.9° | 123.4° |
| C14 | C15 | N16 | C18 | 127.0° | 119.5° |
| C14 | C15 | N16 | H15 | 116.4° | 119.4° |
| C14 | C15 | C18 | H15 | 115.8° | 121.0° |
| C14 | C15 | N16 | C35 | 173.5° | 179.0° |
| C14 | C15 | N16 | C17 | 5.9° | 1.0° |
| C14 | C15 | C18 | O19 | 74.9° | 100.0° |
| C14 | C15 | C18 | N20 | 107.3° | 80.0° |
| H14 | C14 | C15 | N16 | 149.8° | 96.2° |
| H14 | C14 | C15 | C18 | 89.2° | 144.3° |
| H14 | C14 | C15 | H15 | 26.9° | 23.3° |
| H14A | C14 | C15 | N16 | 90.2° | 140.6° |
| H14A | C14 | C15 | C18 | 30.8° | 21.0° |
| H14A | C14 | C15 | H15 | 146.9° | 100.0° |
| N16 | C15 | C18 | H15 | 123.0° | 121.1° |
| C15 | N16 | C35 | C17 | 179.3° | 180.0° |
| C15 | N16 | C17 | H17 | 99.4° | 143.0° |
| C15 | N16 | C17 | H17A | 140.6° | 94.7° |
| N16 | C15 | C18 | O19 | 46.3° | 17.9° |
| N16 | C15 | C18 | N20 | 131.4° | 162.1° |
| C15 | N16 | C35 | C37 | 179.5° | 180.0° |
| C15 | N16 | C35 | O36 | 0.1° | 0.0° |
| C18 | C15 | N16 | C35 | 46.5° | 59.5° |
| C18 | C15 | N16 | C17 | 132.9° | 120.5° |
| C15 | C18 | O19 | N20 | 177.8° | 180.0° |
| C15 | C18 | N20 | C21 | 172.7° | 175.2° |
| C15 | C18 | N20 | HN20 | 7.3° | 4.8° |
| H15 | C15 | N16 | C35 | 70.1° | 61.6° |
| H15 | C15 | N16 | C17 | 110.4° | 118.4° |
| H15 | C15 | C18 | O19 | 169.3° | 139.0° |
| H15 | C15 | C18 | N20 | 8.5° | 41.0° |
| C35 | N16 | C17 | H17 | 80.1° | 37.0° |
| C35 | N16 | C17 | H17A | 39.9° | 85.3° |
| N16 | C35 | C37 | O36 | 179.6° | 179.9° |
| N16 | C35 | C37 | N38 | 137.1° | 180.0° |
| N16 | C35 | C37 | C39 | 100.6° | 60.0° |
| N16 | C35 | C37 | H37 | 19.0° | 60.1° |
| N16 | C17 | H17 | H17A | 122.4° | 122.3° |
| C17 | N16 | C35 | C37 | 0.2° | 0.0° |
| C17 | N16 | C35 | O36 | 179.4° | 179.9° |
| O19 | C18 | N20 | C21 | 5.1° | 4.7° |
| O19 | C18 | N20 | HN20 | 174.9° | 175.3° |
| C18 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C18 | N20 | C21 | C22 | 56.3° | 80.0° |
| C18 | N20 | C21 | C26 | 87.2° | 65.6° |
| C18 | N20 | C21 | C23 | 126.1° | 148.7° |
| N20 | C21 | C22 | C26 | 137.0° | 144.9° |
| N20 | C21 | C22 | C23 | 113.3° | 107.5° |
| N20 | C21 | C26 | C23 | 147.0° | 145.7° |
| N20 | C21 | C22 | C24 | 135.3° | 145.0° |
| N20 | C21 | C22 | H22 | 12.0° | 0.1° |
| N20 | C21 | C23 | H23 | 15.0° | 0.0° |
| N20 | C21 | C23 | H23A | 135.0° | 145.1° |
| N20 | C21 | C26 | O27 | 174.3° | 173.5° |
| N20 | C21 | C26 | N28 | 4.6° | 6.6° |
| HN20 | N20 | C21 | C22 | 123.7° | 100.0° |
| HN20 | N20 | C21 | C26 | 92.8° | 114.4° |
| HN20 | N20 | C21 | C23 | 53.8° | 31.3° |
| C22 | C21 | C26 | C23 | 72.3° | 68.7° |
| C21 | C22 | C24 | C23 | 72.3° | 68.6° |
| C21 | C22 | C24 | H22 | 143.9° | 145.8° |
| C21 | C22 | C23 | H22 | 125.4° | 107.5° |
| C21 | C22 | C23 | H23 | 120.0° | 107.5° |
| C21 | C22 | C23 | H23A | 120.0° | 107.4° |
| C21 | C22 | C24 | C25 | 127.1° | 120.1° |
| C21 | C22 | C24 | H24 | 52.9° | 60.0° |
| C22 | C21 | C26 | O27 | 45.0° | 27.9° |
| C22 | C21 | C26 | N28 | 136.0° | 152.1° |
| C26 | C21 | C22 | C24 | 1.7° | 0.1° |
| C26 | C21 | C22 | H22 | 125.0° | 145.0° |
| C26 | C21 | C23 | H23 | 126.9° | 145.0° |
| C26 | C21 | C23 | H23A | 7.0° | 0.0° |
| C21 | C26 | O27 | N28 | 179.0° | 180.0° |
| C21 | C26 | N28 | S29 | 179.4° | 175.0° |
| C21 | C26 | N28 | HN28 | 0.6° | 4.9° |
| C21 | C23 | H23 | H23A | 138.4° | 145.7° |
| C23 | C21 | C26 | O27 | 27.3° | 40.8° |
| C23 | C21 | C26 | N28 | 151.6° | 139.1° |
| C24 | C22 | C23 | H22 | 123.4° | 145.0° |
| C24 | C22 | C23 | H23 | 128.8° | 145.1° |
| C24 | C22 | C23 | H23A | 8.8° | 0.0° |
| C22 | C24 | C25 | H24 | 180.0° | 180.0° |
| C22 | C24 | C25 | H25 | 180.0° | 180.0° |
| C22 | C24 | C25 | H25A | 0.0° | 0.0° |
| C22 | C23 | H23 | H23A | 138.5° | 145.7° |
| C23 | C22 | C24 | C25 | 160.5° | 171.4° |
| C23 | C22 | C24 | H24 | 19.5° | 8.6° |
| H22 | C22 | C23 | H23 | 5.4° | 0.1° |
| H22 | C22 | C23 | H23A | 114.6° | 145.0° |
| H22 | C22 | C24 | C25 | 16.7° | 25.7° |
| H22 | C22 | C24 | H24 | 163.3° | 154.2° |
| C24 | C25 | H25 | H25A | 180.0° | 179.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25A | 180.0° | 179.9° |
| O27 | C26 | N28 | S29 | 0.4° | 5.0° |
| O27 | C26 | N28 | HN28 | 179.5° | 175.0° |
| C26 | N28 | S29 | HN28 | 180.0° | 180.0° |
| C26 | N28 | S29 | O30 | 72.2° | 178.9° |
| C26 | N28 | S29 | O31 | 46.8° | 51.1° |
| C26 | N28 | S29 | C32 | 164.9° | 65.0° |
| N28 | S29 | O30 | O31 | 119.5° | 116.7° |
| N28 | S29 | O30 | C32 | 121.5° | 111.7° |
| N28 | S29 | O31 | C32 | 118.6° | 111.8° |
| N28 | S29 | C32 | C34 | 162.7° | 175.0° |
| N28 | S29 | C32 | C33 | 92.7° | 106.4° |
| N28 | S29 | C32 | H32 | 53.0° | 39.3° |
| HN28 | N28 | S29 | O30 | 107.8° | 1.1° |
| HN28 | N28 | S29 | O31 | 133.2° | 128.9° |
| HN28 | N28 | S29 | C32 | 15.0° | 115.0° |
| O30 | S29 | O31 | C32 | 121.0° | 131.5° |
| O30 | S29 | C32 | C34 | 75.0° | 73.4° |
| O30 | S29 | C32 | C33 | 145.0° | 142.0° |
| O30 | S29 | C32 | H32 | 69.3° | 72.3° |
| O31 | S29 | C32 | C34 | 44.1° | 63.3° |
| O31 | S29 | C32 | C33 | 25.9° | 5.2° |
| O31 | S29 | C32 | H32 | 171.6° | 151.0° |
| S29 | C32 | C34 | C33 | 107.0° | 107.5° |
| S29 | C32 | C34 | H32 | 125.7° | 145.0° |
| S29 | C32 | C33 | H32 | 124.2° | 145.0° |
| S29 | C32 | C33 | H33 | 6.9° | 0.0° |
| S29 | C32 | C33 | H33A | 127.0° | 145.0° |
| S29 | C32 | C34 | H34 | 133.0° | 145.0° |
| S29 | C32 | C34 | H34A | 13.0° | 0.1° |
| C34 | C32 | C33 | H32 | 122.7° | 107.5° |
| C32 | C34 | C33 | H34 | 120.0° | 107.5° |
| C32 | C34 | C33 | H34A | 120.0° | 107.5° |
| C34 | C32 | C33 | H33 | 120.0° | 107.5° |
| C34 | C32 | C33 | H33A | 120.0° | 107.5° |
| C32 | C34 | H34 | H34A | 137.9° | 145.6° |
| C32 | C33 | H33 | H33A | 138.9° | 145.7° |
| H32 | C32 | C33 | H33 | 117.3° | 145.0° |
| H32 | C32 | C33 | H33A | 2.7° | 0.1° |
| H32 | C32 | C34 | H34 | 7.3° | 0.0° |
| H32 | C32 | C34 | H34A | 112.7° | 144.9° |
| C34 | C33 | H33 | H33A | 138.8° | 145.7° |
| C33 | C34 | H34 | H34A | 137.9° | 145.8° |
| H33 | C33 | C34 | H34 | 120.0° | 145.0° |
| H33 | C33 | C34 | H34A | 0.0° | 0.0° |
| H33A | C33 | C34 | H34 | 0.0° | 0.0° |
| H33A | C33 | C34 | H34A | 120.0° | 145.1° |
| C35 | C37 | N38 | C39 | 122.8° | 120.1° |
| C35 | C37 | N38 | H37 | 117.5° | 120.0° |
| C35 | C37 | C39 | H37 | 117.7° | 120.1° |
| C35 | C37 | N38 | C40 | 75.9° | 155.0° |
| C35 | C37 | N38 | HN38 | 104.0° | 25.1° |
| C35 | C37 | C39 | H39 | 180.0° | 180.0° |
| C35 | C37 | C39 | H39A | 60.0° | 60.0° |
| C35 | C37 | C39 | H39B | 60.0° | 59.9° |
| O36 | C35 | C37 | N38 | 42.5° | 0.1° |
| O36 | C35 | C37 | C39 | 79.8° | 119.9° |
| O36 | C35 | C37 | H37 | 160.5° | 120.0° |
| N38 | C37 | C39 | H37 | 118.2° | 119.9° |
| C37 | N38 | C40 | HN38 | 180.0° | 180.0° |
| N38 | C37 | C39 | H39 | 55.9° | 59.9° |
| N38 | C37 | C39 | H39A | 175.9° | 180.0° |
| N38 | C37 | C39 | H39B | 64.1° | 60.1° |
| C37 | N38 | C40 | C42 | 179.1° | 180.0° |
| C37 | N38 | C40 | O41 | 0.8° | 0.0° |
| C39 | C37 | N38 | C40 | 161.3° | 84.9° |
| C39 | C37 | N38 | HN38 | 18.7° | 95.0° |
| C37 | C39 | H39 | H39A | 120.0° | 120.0° |
| C37 | C39 | H39 | H39B | 120.0° | 120.0° |
| C37 | C39 | H39A | H39B | 120.0° | 119.9° |
| H37 | C37 | N38 | C40 | 41.6° | 35.0° |
| H37 | C37 | N38 | HN38 | 138.4° | 145.0° |
| H37 | C37 | C39 | H39 | 62.3° | 60.0° |
| H37 | C37 | C39 | H39A | 57.7° | 60.1° |
| H37 | C37 | C39 | H39B | 177.7° | 180.0° |
| N38 | C40 | C42 | O41 | 179.8° | 180.0° |
| N38 | C40 | C42 | C43 | 18.7° | 180.0° |
| N38 | C40 | C42 | H42 | 138.7° | 60.0° |
| N38 | C40 | C42 | H42A | 101.3° | 60.0° |
| HN38 | N38 | C40 | C42 | 0.9° | 0.0° |
| HN38 | N38 | C40 | O41 | 179.2° | 180.0° |
| H39 | C39 | H39A | H39B | 120.0° | 120.1° |
| C40 | C42 | C43 | H42 | 120.0° | 120.1° |
| C40 | C42 | C43 | H42A | 120.0° | 120.0° |
| C40 | C42 | H42 | H42A | 118.2° | 120.0° |
| C40 | C42 | C43 | H43 | 180.0° | 180.0° |
| C40 | C42 | C43 | H43A | 60.0° | 59.9° |
| C40 | C42 | C43 | H43B | 60.0° | 60.0° |
| O41 | C40 | C42 | C43 | 161.5° | 0.0° |
| O41 | C40 | C42 | H42 | 41.4° | 120.0° |
| O41 | C40 | C42 | H42A | 78.5° | 120.0° |
| C43 | C42 | H42 | H42A | 118.2° | 119.9° |
| C42 | C43 | H43 | H43A | 120.0° | 120.0° |
| C42 | C43 | H43 | H43B | 120.0° | 120.0° |
| C42 | C43 | H43A | H43B | 120.0° | 119.9° |
| H42 | C42 | C43 | H43 | 60.0° | 60.0° |
| H42 | C42 | C43 | H43A | 180.0° | 180.0° |
| H42 | C42 | C43 | H43B | 60.0° | 60.1° |
| H42A | C42 | C43 | H43 | 60.0° | 60.0° |
| H42A | C42 | C43 | H43A | 60.0° | 60.1° |
| H42A | C42 | C43 | H43B | 180.0° | 180.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.1° |
