BE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | N3 | sing | 1.35Å | 1.33Å | |
| C1 | O2 | doub | 1.22Å | 1.24Å | |
| C4 | C6 | sing | 1.53Å | 1.60Å | |
| C6 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| N3 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | S12 | sing | 1.81Å | 1.75Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N10 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| S12 | N10 | sing | 1.66Å | 1.66Å | |
| O14 | S12 | doub | 1.42Å | 1.44Å | |
| S12 | O13 | doub | 1.42Å | 1.46Å | |
| C17 | N16 | sing | 1.46Å | 1.46Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C22 | sing | 1.51Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C21 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| C22 | N24 | sing | 1.35Å | 1.34Å | |
| N24 | C25 | sing | 1.48Å | 1.47Å | |
| N24 | C26 | sing | 1.48Å | 1.46Å | |
| C25 | C28 | sing | 1.54Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C32 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.54Å | 1.50Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.55Å | 1.49Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.54Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| O33 | C32 | doub | 1.21Å | 1.23Å | |
| C32 | N34 | sing | 1.35Å | 1.33Å | |
| C35 | N34 | sing | 1.46Å | 1.46Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| C37 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | B36 | sing | 1.57Å | 1.62Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| O42 | B36 | sing | 1.42Å | 1.39Å | |
| B36 | O43 | sing | 1.42Å | 1.41Å | |
| C38 | C37 | sing | 1.53Å | 1.56Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C39 | C38 | sing | 1.54Å | 1.55Å | |
| C40 | C38 | sing | 1.54Å | 1.53Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | C39 | sing | 1.54Å | 1.54Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C41 | C40 | sing | 1.54Å | 1.55Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C1 | N3 | 114.8° | 120.0° |
| N16 | C1 | O2 | 122.1° | 120.0° |
| C1 | N16 | C17 | 121.0° | 120.0° |
| C1 | N16 | HN16 | 119.5° | 120.0° |
| N3 | C1 | O2 | 122.9° | 119.9° |
| C1 | N3 | C4 | 122.1° | 120.0° |
| C1 | N3 | HN3 | 118.9° | 120.0° |
| C4 | C6 | C8 | 114.5° | 109.5° |
| C4 | C6 | C7 | 109.1° | 109.5° |
| C4 | C6 | C9 | 109.5° | 109.4° |
| C6 | C4 | C5 | 112.3° | 109.5° |
| C6 | C4 | N3 | 113.7° | 109.4° |
| C6 | C4 | H4 | 105.0° | 109.4° |
| C8 | C6 | C7 | 106.2° | 109.5° |
| C8 | C6 | C9 | 108.9° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H8A | 109.4° | 109.5° |
| C6 | C8 | H8B | 109.5° | 109.5° |
| C7 | C6 | C9 | 108.6° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.5° | 109.5° |
| C6 | C9 | H9 | 109.5° | 109.5° |
| C6 | C9 | H9A | 109.5° | 109.5° |
| C6 | C9 | H9B | 109.4° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.4° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| N10 | C11 | H11 | 109.5° | 109.4° |
| N10 | C11 | H11A | 109.5° | 109.5° |
| N10 | C11 | H11B | 109.5° | 109.5° |
| C11 | N10 | C5 | 121.0° | 120.0° |
| C11 | N10 | S12 | 119.0° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C5 | C4 | N3 | 111.3° | 109.5° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C4 | C5 | N10 | 112.8° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.4° |
| C4 | C5 | H5A | 107.6° | 109.5° |
| N3 | C4 | H4 | 106.2° | 109.5° |
| C4 | N3 | HN3 | 118.9° | 120.0° |
| S12 | C15 | H15 | 109.5° | 109.5° |
| S12 | C15 | H15A | 109.5° | 109.5° |
| S12 | C15 | H15B | 109.5° | 109.5° |
| C15 | S12 | N10 | 106.8° | 104.5° |
| C15 | S12 | O14 | 112.7° | 110.5° |
| C15 | S12 | O13 | 108.6° | 110.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| N10 | C5 | H5 | 108.4° | 109.5° |
| N10 | C5 | H5A | 107.6° | 109.5° |
| C5 | N10 | S12 | 119.1° | 120.0° |
| H5 | C5 | H5A | 112.1° | 109.5° |
| N10 | S12 | O14 | 105.7° | 104.3° |
| N10 | S12 | O13 | 107.8° | 104.3° |
| O14 | S12 | O13 | 114.7° | 121.0° |
| C17 | N16 | HN16 | 119.5° | 120.0° |
| N16 | C17 | C18 | 112.4° | 109.5° |
| N16 | C17 | C22 | 107.5° | 109.5° |
| N16 | C17 | H17 | 110.5° | 109.5° |
| C18 | C17 | C22 | 113.9° | 109.5° |
| C18 | C17 | H17 | 103.5° | 109.4° |
| C17 | C18 | C20 | 106.1° | 109.5° |
| C17 | C18 | C21 | 112.3° | 109.5° |
| C17 | C18 | C19 | 108.7° | 109.4° |
| C22 | C17 | H17 | 108.9° | 109.5° |
| C17 | C22 | O23 | 120.4° | 120.0° |
| C17 | C22 | N24 | 117.5° | 120.0° |
| C20 | C18 | C21 | 109.6° | 109.5° |
| C20 | C18 | C19 | 110.7° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.4° |
| C18 | C20 | H20A | 109.5° | 109.5° |
| C18 | C20 | H20B | 109.5° | 109.5° |
| C21 | C18 | C19 | 109.4° | 109.4° |
| C18 | C21 | H21 | 109.5° | 109.5° |
| C18 | C21 | H21A | 109.5° | 109.5° |
| C18 | C21 | H21B | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.4° | 109.5° |
| C18 | C19 | H19B | 109.4° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| O23 | C22 | N24 | 121.9° | 120.0° |
| C22 | N24 | C25 | 126.9° | 127.8° |
| C22 | N24 | C26 | 121.4° | 127.9° |
| C25 | N24 | C26 | 111.5° | 104.3° |
| N24 | C25 | C28 | 101.4° | 104.6° |
| N24 | C25 | H25 | 112.3° | 110.4° |
| N24 | C25 | H25A | 114.0° | 110.4° |
| N24 | C26 | C32 | 112.9° | 110.4° |
| N24 | C26 | C27 | 107.6° | 104.6° |
| N24 | C26 | H26 | 112.5° | 110.4° |
| C28 | C25 | H25 | 112.3° | 110.4° |
| C28 | C25 | H25A | 113.9° | 110.4° |
| C25 | C28 | C27 | 112.2° | 104.8° |
| C25 | C28 | C29 | 113.1° | 118.1° |
| C25 | C28 | H28 | 98.5° | 117.6° |
| H25 | C25 | H25A | 103.4° | 110.5° |
| C32 | C26 | C27 | 119.1° | 110.4° |
| C32 | C26 | H26 | 99.0° | 110.4° |
| C26 | C32 | O33 | 120.3° | 120.0° |
| C26 | C32 | N34 | 116.4° | 120.0° |
| C27 | C26 | H26 | 105.3° | 110.5° |
| C26 | C27 | C28 | 101.1° | 104.9° |
| C26 | C27 | C29 | 129.5° | 118.1° |
| C26 | C27 | H27 | 96.5° | 117.6° |
| C28 | C27 | C29 | 61.1° | 59.9° |
| C28 | C27 | H27 | 148.1° | 123.1° |
| C27 | C28 | C29 | 60.6° | 59.5° |
| C27 | C28 | H28 | 135.5° | 121.8° |
| C29 | C27 | H27 | 123.8° | 119.5° |
| C27 | C29 | C28 | 58.3° | 60.6° |
| C27 | C29 | C31 | 117.9° | 117.4° |
| C27 | C29 | C30 | 117.9° | 117.5° |
| C29 | C28 | H28 | 134.6° | 120.4° |
| C28 | C29 | C31 | 120.1° | 117.4° |
| C28 | C29 | C30 | 117.7° | 117.5° |
| C31 | C29 | C30 | 114.0° | 115.5° |
| C29 | C31 | H31 | 109.5° | 109.5° |
| C29 | C31 | H31A | 109.5° | 109.4° |
| C29 | C31 | H31B | 109.4° | 109.4° |
| C29 | C30 | H30 | 109.5° | 109.5° |
| C29 | C30 | H30A | 109.5° | 109.5° |
| C29 | C30 | H30B | 109.4° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.4° |
| H30A | C30 | H30B | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| O33 | C32 | N34 | 123.3° | 120.0° |
| C32 | N34 | C35 | 122.1° | 120.0° |
| C32 | N34 | HN34 | 119.0° | 119.9° |
| C35 | N34 | HN34 | 118.9° | 120.0° |
| N34 | C35 | C37 | 110.9° | 109.5° |
| N34 | C35 | B36 | 120.8° | 109.4° |
| N34 | C35 | H35 | 101.8° | 109.5° |
| C37 | C35 | B36 | 115.1° | 109.5° |
| C37 | C35 | H35 | 109.9° | 109.5° |
| C35 | C37 | C38 | 116.5° | 109.5° |
| C35 | C37 | H37 | 107.2° | 109.4° |
| C35 | C37 | H37A | 105.6° | 109.5° |
| B36 | C35 | H35 | 95.8° | 109.5° |
| C35 | B36 | O42 | 110.5° | 120.0° |
| C35 | B36 | O43 | 106.5° | 120.0° |
| O42 | B36 | O43 | 110.5° | 120.0° |
| B36 | O42 | HO42 | 109.5° | 114.0° |
| B36 | O43 | HO43 | 109.5° | 114.0° |
| C38 | C37 | H37 | 107.2° | 109.5° |
| C38 | C37 | H37A | 105.5° | 109.5° |
| C37 | C38 | C39 | 118.6° | 113.6° |
| C37 | C38 | C40 | 119.5° | 113.7° |
| C37 | C38 | H38 | 91.6° | 112.8° |
| H37 | C37 | H37A | 115.2° | 109.5° |
| C39 | C38 | C40 | 89.9° | 87.2° |
| C39 | C38 | H38 | 120.5° | 113.6° |
| C38 | C39 | C41 | 89.8° | 87.1° |
| C38 | C39 | H39 | 116.6° | 113.6° |
| C38 | C39 | H39A | 120.3° | 113.7° |
| C40 | C38 | H38 | 119.7° | 113.6° |
| C38 | C40 | C41 | 90.4° | 87.0° |
| C38 | C40 | H40 | 116.4° | 113.7° |
| C38 | C40 | H40A | 119.9° | 113.6° |
| C41 | C39 | H39 | 116.6° | 113.6° |
| C41 | C39 | H39A | 120.2° | 113.7° |
| C39 | C41 | C40 | 89.6° | 87.1° |
| C39 | C41 | H41 | 116.7° | 113.6° |
| C39 | C41 | H41A | 120.3° | 113.6° |
| H39 | C39 | H39A | 95.4° | 112.8° |
| C41 | C40 | H40 | 116.4° | 113.7° |
| C41 | C40 | H40A | 119.9° | 113.6° |
| C40 | C41 | H41 | 116.7° | 113.7° |
| C40 | C41 | H41A | 120.3° | 113.5° |
| H40 | C40 | H40A | 95.8° | 112.8° |
| H41 | C41 | H41A | 95.3° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C1 | N3 | O2 | 174.8° | 179.6° |
| N16 | C1 | N3 | C4 | 179.1° | 179.7° |
| N16 | C1 | N3 | HN3 | 1.0° | 0.4° |
| C1 | N16 | C17 | HN16 | 180.0° | 179.9° |
| C1 | N16 | C17 | C18 | 133.2° | 84.9° |
| C1 | N16 | C17 | C22 | 100.7° | 155.0° |
| C1 | N16 | C17 | H17 | 18.1° | 35.0° |
| C1 | N3 | C4 | C6 | 105.3° | 101.2° |
| C1 | N3 | C4 | C5 | 126.6° | 138.8° |
| C1 | N3 | C4 | HN3 | 180.0° | 179.9° |
| C1 | N3 | C4 | H4 | 9.6° | 18.8° |
| N3 | C1 | N16 | C17 | 177.9° | 180.0° |
| N3 | C1 | N16 | HN16 | 2.2° | 0.1° |
| O2 | C1 | N3 | C4 | 6.1° | 0.1° |
| O2 | C1 | N3 | HN3 | 173.9° | 180.0° |
| O2 | C1 | N16 | C17 | 7.3° | 0.4° |
| O2 | C1 | N16 | HN16 | 172.7° | 179.7° |
| C4 | C6 | C8 | C7 | 120.4° | 120.0° |
| C4 | C6 | C8 | C9 | 122.9° | 119.9° |
| C4 | C6 | C7 | C9 | 119.3° | 120.0° |
| C4 | C6 | C7 | H7 | 14.8° | 60.1° |
| C4 | C6 | C7 | H7A | 105.3° | 60.0° |
| C4 | C6 | C7 | H7B | 134.7° | 180.0° |
| C4 | C6 | C8 | H8 | 169.0° | 180.0° |
| C4 | C6 | C8 | H8A | 49.0° | 60.0° |
| C4 | C6 | C8 | H8B | 71.0° | 60.0° |
| C4 | C6 | C9 | H9 | 10.9° | 180.0° |
| C4 | C6 | C9 | H9A | 130.9° | 60.0° |
| C4 | C6 | C9 | H9B | 109.1° | 60.0° |
| C6 | C4 | C5 | N3 | 128.8° | 120.0° |
| C6 | C4 | C5 | H4 | 115.2° | 120.0° |
| C6 | C4 | N3 | H4 | 114.9° | 119.9° |
| C6 | C4 | C5 | N10 | 172.9° | 176.1° |
| C6 | C4 | C5 | H5 | 52.9° | 64.0° |
| C6 | C4 | C5 | H5A | 68.5° | 56.0° |
| C6 | C4 | N3 | HN3 | 74.7° | 78.9° |
| C8 | C6 | C7 | C9 | 116.9° | 120.0° |
| C8 | C6 | C7 | H7 | 109.1° | 59.9° |
| C8 | C6 | C7 | H7A | 130.9° | 180.0° |
| C8 | C6 | C7 | H7B | 10.9° | 60.0° |
| C6 | C8 | H8 | H8A | 120.0° | 120.0° |
| C6 | C8 | H8 | H8B | 120.0° | 120.0° |
| C6 | C8 | H8A | H8B | 120.0° | 120.1° |
| C8 | C6 | C9 | H9 | 115.0° | 60.0° |
| C8 | C6 | C9 | H9A | 5.0° | 180.0° |
| C8 | C6 | C9 | H9B | 125.1° | 60.0° |
| C8 | C6 | C4 | C5 | 66.4° | 60.0° |
| C8 | C6 | C4 | N3 | 61.1° | 180.0° |
| C8 | C6 | C4 | H4 | 176.8° | 60.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.1° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C6 | C8 | H8 | 70.6° | 60.0° |
| C7 | C6 | C8 | H8A | 169.4° | 180.0° |
| C7 | C6 | C8 | H8B | 49.4° | 60.0° |
| C7 | C6 | C9 | H9 | 129.9° | 60.0° |
| C7 | C6 | C9 | H9A | 110.1° | 60.0° |
| C7 | C6 | C9 | H9B | 9.9° | 180.0° |
| C7 | C6 | C4 | C5 | 52.4° | 180.0° |
| C7 | C6 | C4 | N3 | 179.9° | 60.0° |
| C7 | C6 | C4 | H4 | 64.5° | 60.0° |
| C9 | C6 | C7 | H7 | 134.0° | 180.0° |
| C9 | C6 | C7 | H7A | 14.0° | 60.0° |
| C9 | C6 | C7 | H7B | 106.0° | 60.1° |
| C9 | C6 | C8 | H8 | 46.1° | 60.0° |
| C9 | C6 | C8 | H8A | 73.9° | 59.9° |
| C9 | C6 | C8 | H8B | 166.1° | 180.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.0° |
| C6 | C9 | H9 | H9B | 120.0° | 120.0° |
| C6 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C6 | C4 | C5 | 171.1° | 60.0° |
| C9 | C6 | C4 | N3 | 61.4° | 60.0° |
| C9 | C6 | C4 | H4 | 54.2° | 180.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| N10 | C11 | H11 | H11A | 120.0° | 120.0° |
| N10 | C11 | H11 | H11B | 120.0° | 120.0° |
| N10 | C11 | H11A | H11B | 120.0° | 120.1° |
| C11 | N10 | C5 | C4 | 72.2° | 84.6° |
| C11 | N10 | S12 | C15 | 89.7° | 84.2° |
| C11 | N10 | C5 | S12 | 169.3° | 180.0° |
| C11 | N10 | C5 | H5 | 47.8° | 155.5° |
| C11 | N10 | C5 | H5A | 169.3° | 35.4° |
| C11 | N10 | S12 | O14 | 30.5° | 159.8° |
| C11 | N10 | S12 | O13 | 153.7° | 31.9° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H11 | C11 | N10 | C5 | 168.9° | 90.0° |
| H11 | C11 | N10 | S12 | 21.8° | 90.0° |
| H11A | C11 | N10 | C5 | 71.1° | 150.0° |
| H11A | C11 | N10 | S12 | 98.2° | 29.9° |
| H11B | C11 | N10 | C5 | 48.9° | 29.9° |
| H11B | C11 | N10 | S12 | 141.8° | 150.0° |
| C5 | C4 | N3 | H4 | 117.0° | 120.0° |
| C4 | C5 | N10 | H5 | 120.0° | 119.9° |
| C4 | C5 | N10 | H5A | 118.6° | 120.0° |
| C4 | C5 | H5 | H5A | 118.6° | 120.0° |
| C5 | C4 | N3 | HN3 | 53.3° | 41.1° |
| C4 | C5 | N10 | S12 | 97.2° | 95.4° |
| N3 | C4 | C5 | N10 | 58.3° | 56.1° |
| N3 | C4 | C5 | H5 | 178.3° | 176.0° |
| N3 | C4 | C5 | H5A | 60.3° | 64.0° |
| H4 | C4 | C5 | N10 | 57.8° | 64.0° |
| H4 | C4 | C5 | H5 | 62.3° | 56.0° |
| H4 | C4 | C5 | H5A | 176.3° | 176.0° |
| H4 | C4 | N3 | HN3 | 170.3° | 161.1° |
| S12 | C15 | H15 | H15A | 120.0° | 120.1° |
| S12 | C15 | H15 | H15B | 120.0° | 120.1° |
| S12 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | S12 | N10 | C5 | 100.7° | 95.8° |
| C15 | S12 | N10 | O14 | 120.3° | 116.1° |
| C15 | S12 | N10 | O13 | 116.6° | 116.1° |
| C15 | S12 | O14 | O13 | 125.0° | 131.5° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| H15 | C15 | S12 | N10 | 47.4° | 60.0° |
| H15 | C15 | S12 | O14 | 163.1° | 51.7° |
| H15 | C15 | S12 | O13 | 68.6° | 171.6° |
| H15A | C15 | S12 | N10 | 167.4° | 179.9° |
| H15A | C15 | S12 | O14 | 76.9° | 68.4° |
| H15A | C15 | S12 | O13 | 51.3° | 68.3° |
| H15B | C15 | S12 | N10 | 72.6° | 60.0° |
| H15B | C15 | S12 | O14 | 43.1° | 171.7° |
| H15B | C15 | S12 | O13 | 171.3° | 51.6° |
| N10 | C5 | H5 | H5A | 118.6° | 120.1° |
| C5 | N10 | S12 | O14 | 139.0° | 20.2° |
| C5 | N10 | S12 | O13 | 15.8° | 148.1° |
| H5 | C5 | N10 | S12 | 142.8° | 24.5° |
| H5A | C5 | N10 | S12 | 21.4° | 144.6° |
| N10 | S12 | O14 | O13 | 118.7° | 116.8° |
| N16 | C17 | C18 | C22 | 122.6° | 120.0° |
| N16 | C17 | C18 | H17 | 119.3° | 120.0° |
| N16 | C17 | C22 | H17 | 119.7° | 120.0° |
| N16 | C17 | C18 | C20 | 67.4° | 179.7° |
| N16 | C17 | C18 | C21 | 52.3° | 59.7° |
| N16 | C17 | C18 | C19 | 173.5° | 60.3° |
| N16 | C17 | C22 | O23 | 54.3° | 29.5° |
| N16 | C17 | C22 | N24 | 121.4° | 150.5° |
| HN16 | N16 | C17 | C18 | 46.8° | 95.0° |
| HN16 | N16 | C17 | C22 | 79.4° | 25.1° |
| HN16 | N16 | C17 | H17 | 161.9° | 145.1° |
| C18 | C17 | C22 | H17 | 115.0° | 119.9° |
| C17 | C18 | C20 | C21 | 121.4° | 120.0° |
| C17 | C18 | C20 | C19 | 117.7° | 120.0° |
| C17 | C18 | C21 | C19 | 120.7° | 119.9° |
| C17 | C18 | C19 | H19 | 164.1° | 60.0° |
| C17 | C18 | C19 | H19A | 75.8° | 180.0° |
| C17 | C18 | C19 | H19B | 44.2° | 60.0° |
| C17 | C18 | C20 | H20 | 154.4° | 62.7° |
| C17 | C18 | C20 | H20A | 85.6° | 177.4° |
| C17 | C18 | C20 | H20B | 34.4° | 57.3° |
| C17 | C18 | C21 | H21 | 36.3° | 60.0° |
| C17 | C18 | C21 | H21A | 156.3° | 179.9° |
| C17 | C18 | C21 | H21B | 83.7° | 60.0° |
| C18 | C17 | C22 | O23 | 70.9° | 90.6° |
| C18 | C17 | C22 | N24 | 113.4° | 89.4° |
| C22 | C17 | C18 | C20 | 170.0° | 60.3° |
| C22 | C17 | C18 | C21 | 70.3° | 179.7° |
| C22 | C17 | C18 | C19 | 50.9° | 59.8° |
| C17 | C22 | O23 | N24 | 175.5° | 180.0° |
| C17 | C22 | N24 | C25 | 5.7° | 4.7° |
| C17 | C22 | N24 | C26 | 180.0° | 175.7° |
| H17 | C17 | C18 | C20 | 51.9° | 59.7° |
| H17 | C17 | C18 | C21 | 171.6° | 60.3° |
| H17 | C17 | C18 | C19 | 67.2° | 179.7° |
| H17 | C17 | C22 | O23 | 174.1° | 149.5° |
| H17 | C17 | C22 | N24 | 1.6° | 30.5° |
| C20 | C18 | C21 | C19 | 121.6° | 120.0° |
| C20 | C18 | C19 | H19 | 48.0° | 60.0° |
| C20 | C18 | C19 | H19A | 168.0° | 60.0° |
| C20 | C18 | C19 | H19B | 71.9° | 179.9° |
| C18 | C20 | H20 | H20A | 120.0° | 120.0° |
| C18 | C20 | H20 | H20B | 120.0° | 120.0° |
| C18 | C20 | H20A | H20B | 120.0° | 120.1° |
| C20 | C18 | C21 | H21 | 154.0° | 180.0° |
| C20 | C18 | C21 | H21A | 86.1° | 60.0° |
| C20 | C18 | C21 | H21B | 34.0° | 60.1° |
| C21 | C18 | C19 | H19 | 72.9° | 180.0° |
| C21 | C18 | C19 | H19A | 47.1° | 60.1° |
| C21 | C18 | C19 | H19B | 167.1° | 59.9° |
| C21 | C18 | C20 | H20 | 33.0° | 57.4° |
| C21 | C18 | C20 | H20A | 153.0° | 62.6° |
| C21 | C18 | C20 | H20B | 87.0° | 177.3° |
| C18 | C21 | H21 | H21A | 120.0° | 120.0° |
| C18 | C21 | H21 | H21B | 120.0° | 120.0° |
| C18 | C21 | H21A | H21B | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.1° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C18 | C20 | H20 | 87.9° | 177.4° |
| C19 | C18 | C20 | H20A | 32.1° | 57.4° |
| C19 | C18 | C20 | H20B | 152.1° | 62.7° |
| C19 | C18 | C21 | H21 | 84.4° | 60.0° |
| C19 | C18 | C21 | H21A | 35.6° | 60.0° |
| C19 | C18 | C21 | H21B | 155.6° | 179.9° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| O23 | C22 | N24 | C25 | 170.0° | 175.3° |
| O23 | C22 | N24 | C26 | 4.3° | 4.3° |
| C22 | N24 | C25 | C26 | 174.8° | 179.7° |
| C22 | N24 | C25 | C28 | 173.6° | 140.4° |
| C22 | N24 | C25 | H25 | 53.6° | 21.7° |
| C22 | N24 | C25 | H25A | 63.5° | 100.8° |
| C22 | N24 | C26 | C32 | 67.9° | 100.8° |
| C22 | N24 | C26 | C27 | 158.7° | 140.4° |
| C22 | N24 | C26 | H26 | 43.1° | 21.6° |
| N24 | C25 | C28 | H25 | 120.0° | 118.8° |
| N24 | C25 | C28 | H25A | 122.9° | 118.8° |
| N24 | C25 | H25 | H25A | 123.3° | 122.4° |
| C25 | N24 | C26 | C32 | 117.0° | 78.9° |
| C25 | N24 | C26 | C27 | 16.5° | 39.9° |
| C25 | N24 | C26 | H26 | 132.0° | 158.7° |
| N24 | C25 | C28 | C27 | 15.0° | 24.0° |
| N24 | C25 | C28 | C29 | 81.3° | 39.0° |
| N24 | C25 | C28 | H28 | 132.0° | 163.0° |
| C26 | N24 | C25 | C28 | 1.2° | 39.9° |
| C26 | N24 | C25 | H25 | 121.2° | 158.6° |
| C26 | N24 | C25 | H25A | 121.7° | 78.9° |
| N24 | C26 | C32 | C27 | 127.6° | 115.2° |
| N24 | C26 | C32 | H26 | 119.2° | 122.4° |
| N24 | C26 | C27 | H26 | 120.2° | 118.8° |
| N24 | C26 | C27 | C28 | 23.8° | 24.0° |
| N24 | C26 | C27 | C29 | 37.8° | 39.5° |
| N24 | C26 | C27 | H27 | 177.1° | 165.0° |
| N24 | C26 | C32 | O33 | 41.1° | 18.5° |
| N24 | C26 | C32 | N34 | 139.6° | 161.4° |
| C28 | C25 | H25 | H25A | 123.3° | 122.4° |
| C25 | C28 | C27 | C26 | 24.4° | 0.0° |
| C25 | C28 | C27 | C29 | 104.9° | 114.2° |
| C25 | C28 | C27 | H28 | 129.8° | 136.8° |
| C25 | C28 | C27 | H27 | 146.6° | 138.2° |
| C25 | C28 | C29 | H28 | 130.3° | 157.5° |
| C25 | C28 | C29 | C31 | 2.8° | 16.4° |
| C25 | C28 | C29 | C30 | 149.5° | 161.1° |
| H25 | C25 | C28 | C27 | 105.0° | 142.8° |
| H25 | C25 | C28 | C29 | 38.7° | 79.8° |
| H25 | C25 | C28 | H28 | 108.0° | 78.3° |
| H25A | C25 | C28 | C27 | 137.9° | 94.8° |
| H25A | C25 | C28 | C29 | 155.9° | 157.8° |
| H25A | C25 | C28 | H28 | 9.1° | 44.1° |
| C32 | C26 | C27 | H26 | 109.7° | 122.4° |
| C32 | C26 | C27 | C28 | 106.3° | 94.8° |
| C32 | C26 | C27 | C29 | 167.8° | 158.3° |
| C32 | C26 | C27 | H27 | 47.0° | 46.2° |
| C26 | C32 | O33 | N34 | 179.3° | 180.0° |
| C26 | C32 | N34 | C35 | 179.3° | 180.0° |
| C26 | C32 | N34 | HN34 | 0.7° | 0.0° |
| C26 | C27 | C28 | C29 | 129.3° | 114.2° |
| C26 | C27 | C28 | H27 | 122.2° | 138.3° |
| C26 | C27 | C29 | H27 | 136.9° | 155.0° |
| C26 | C27 | C28 | H28 | 105.5° | 136.8° |
| C26 | C27 | C29 | C31 | 29.7° | 16.0° |
| C26 | C27 | C29 | C30 | 172.9° | 160.8° |
| C27 | C26 | C32 | O33 | 86.5° | 96.7° |
| C27 | C26 | C32 | N34 | 92.8° | 83.4° |
| H26 | C26 | C27 | C28 | 144.0° | 142.8° |
| H26 | C26 | C27 | C29 | 82.5° | 79.3° |
| H26 | C26 | C27 | H27 | 62.7° | 76.2° |
| H26 | C26 | C32 | O33 | 160.3° | 140.9° |
| H26 | C26 | C32 | N34 | 20.3° | 39.0° |
| C28 | C27 | C29 | H27 | 142.9° | 113.4° |
| C27 | C28 | C29 | H28 | 126.4° | 111.3° |
| C28 | C27 | C29 | C31 | 109.9° | 107.6° |
| C27 | C28 | C29 | C30 | 107.2° | 107.7° |
| C27 | C29 | C31 | C30 | 144.6° | 145.4° |
| C27 | C29 | C30 | H30 | 134.0° | 60.0° |
| C27 | C29 | C30 | H30A | 14.0° | 179.9° |
| C27 | C29 | C30 | H30B | 106.0° | 60.0° |
| C27 | C29 | C31 | H31 | 110.2° | 59.9° |
| C27 | C29 | C31 | H31A | 9.8° | 180.0° |
| C27 | C29 | C31 | H31B | 129.8° | 60.1° |
| H27 | C27 | C28 | H28 | 16.7° | 1.5° |
| H27 | C27 | C29 | C31 | 107.2° | 139.0° |
| H27 | C27 | C29 | C30 | 36.0° | 5.7° |
| C28 | C29 | C31 | C30 | 147.8° | 145.3° |
| C28 | C29 | C30 | H30 | 67.3° | 129.3° |
| C28 | C29 | C30 | H30A | 52.8° | 110.6° |
| C28 | C29 | C30 | H30B | 172.8° | 9.4° |
| C28 | C29 | C31 | H31 | 177.9° | 9.3° |
| C28 | C29 | C31 | H31A | 57.9° | 110.7° |
| C28 | C29 | C31 | H31B | 62.1° | 129.4° |
| H28 | C28 | C29 | C31 | 127.5° | 141.0° |
| H28 | C28 | C29 | C30 | 19.1° | 3.6° |
| C31 | C29 | C30 | H30 | 81.3° | 85.4° |
| C31 | C29 | C30 | H30A | 158.6° | 34.7° |
| C31 | C29 | C30 | H30B | 38.6° | 154.6° |
| C29 | C31 | H31 | H31A | 120.0° | 120.0° |
| C29 | C31 | H31 | H31B | 120.0° | 120.0° |
| C29 | C31 | H31A | H31B | 120.0° | 119.9° |
| C29 | C30 | H30 | H30A | 120.0° | 120.0° |
| C29 | C30 | H30 | H30B | 120.0° | 120.0° |
| C29 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | C29 | C31 | H31 | 34.3° | 154.6° |
| C30 | C29 | C31 | H31A | 154.4° | 34.6° |
| C30 | C29 | C31 | H31B | 85.6° | 85.3° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.1° |
| O33 | C32 | N34 | C35 | 1.4° | 0.0° |
| O33 | C32 | N34 | HN34 | 178.6° | 179.9° |
| C32 | N34 | C35 | HN34 | 180.0° | 179.9° |
| C32 | N34 | C35 | C37 | 101.2° | 135.0° |
| C32 | N34 | C35 | B36 | 119.8° | 105.0° |
| C32 | N34 | C35 | H35 | 15.7° | 15.0° |
| N34 | C35 | C37 | B36 | 141.5° | 120.0° |
| N34 | C35 | C37 | H35 | 111.8° | 120.0° |
| N34 | C35 | B36 | H35 | 107.4° | 120.0° |
| N34 | C35 | B36 | O42 | 177.3° | 30.0° |
| N34 | C35 | B36 | O43 | 62.6° | 150.0° |
| N34 | C35 | C37 | C38 | 50.1° | 180.0° |
| N34 | C35 | C37 | H37 | 69.9° | 60.0° |
| N34 | C35 | C37 | H37A | 166.9° | 60.0° |
| HN34 | N34 | C35 | C37 | 78.8° | 44.9° |
| HN34 | N34 | C35 | B36 | 60.2° | 75.1° |
| HN34 | N34 | C35 | H35 | 164.3° | 165.0° |
| C37 | C35 | B36 | H35 | 115.2° | 120.0° |
| C37 | C35 | B36 | O42 | 39.9° | 90.0° |
| C37 | C35 | B36 | O43 | 159.9° | 90.0° |
| C35 | C37 | C38 | H37 | 120.0° | 119.9° |
| C35 | C37 | C38 | H37A | 116.7° | 120.0° |
| C35 | C37 | H37 | H37A | 117.1° | 120.0° |
| C35 | C37 | C38 | C39 | 93.1° | 176.5° |
| C35 | C37 | C38 | C40 | 159.1° | 85.8° |
| C35 | C37 | C38 | H38 | 33.3° | 45.4° |
| C35 | B36 | O42 | O43 | 117.6° | 180.0° |
| B36 | C35 | C37 | C38 | 168.3° | 60.1° |
| B36 | C35 | C37 | H37 | 71.7° | 180.0° |
| B36 | C35 | C37 | H37A | 51.6° | 60.0° |
| C35 | B36 | O42 | HO42 | 149.0° | 0.0° |
| C35 | B36 | O43 | HO43 | 33.9° | 0.0° |
| H35 | C35 | B36 | O42 | 75.3° | 150.0° |
| H35 | C35 | B36 | O43 | 44.8° | 30.0° |
| H35 | C35 | C37 | C38 | 61.6° | 60.0° |
| H35 | C35 | C37 | H37 | 178.4° | 60.0° |
| H35 | C35 | C37 | H37A | 55.1° | 180.0° |
| O42 | B36 | O43 | HO43 | 86.1° | 179.9° |
| O43 | B36 | O42 | HO42 | 93.4° | 180.0° |
| C38 | C37 | H37 | H37A | 117.1° | 120.0° |
| C37 | C38 | C39 | C40 | 124.0° | 114.7° |
| C37 | C38 | C39 | H38 | 111.0° | 130.8° |
| C37 | C38 | C40 | H38 | 111.0° | 130.8° |
| C37 | C38 | C39 | C41 | 127.4° | 140.0° |
| C37 | C38 | C39 | H39 | 7.4° | 25.5° |
| C37 | C38 | C39 | H39A | 107.1° | 105.3° |
| C37 | C38 | C40 | C41 | 126.7° | 139.9° |
| C37 | C38 | C40 | H40 | 113.3° | 105.4° |
| C37 | C38 | C40 | H40A | 1.3° | 25.4° |
| H37 | C37 | C38 | C39 | 146.8° | 63.5° |
| H37 | C37 | C38 | C40 | 39.0° | 34.1° |
| H37 | C37 | C38 | H38 | 86.7° | 165.4° |
| H37A | C37 | C38 | C39 | 23.6° | 56.5° |
| H37A | C37 | C38 | C40 | 84.2° | 154.1° |
| H37A | C37 | C38 | H38 | 150.0° | 74.6° |
| C39 | C38 | C40 | H38 | 125.7° | 114.5° |
| C38 | C39 | C41 | H39 | 120.0° | 114.6° |
| C38 | C39 | C41 | H39A | 125.6° | 114.6° |
| C38 | C39 | H39 | H39A | 127.9° | 131.2° |
| C38 | C39 | C41 | C40 | 3.4° | 25.3° |
| C39 | C38 | C40 | H40 | 123.4° | 140.0° |
| C39 | C38 | C40 | H40A | 122.0° | 89.2° |
| C38 | C39 | C41 | H41 | 123.4° | 140.0° |
| C38 | C39 | C41 | H41A | 122.2° | 89.1° |
| C40 | C38 | C39 | H39 | 116.6° | 89.2° |
| C40 | C38 | C39 | H39A | 128.9° | 140.0° |
| C38 | C40 | C41 | H40 | 120.0° | 114.6° |
| C38 | C40 | C41 | H40A | 125.4° | 114.5° |
| C38 | C40 | H40 | H40A | 127.6° | 131.2° |
| C38 | C40 | C41 | H41 | 123.4° | 139.9° |
| C38 | C40 | C41 | H41A | 122.2° | 89.3° |
| H38 | C38 | C39 | C41 | 121.6° | 89.2° |
| H38 | C38 | C39 | H39 | 118.4° | 156.2° |
| H38 | C38 | C39 | H39A | 3.9° | 25.4° |
| H38 | C38 | C40 | C41 | 122.3° | 89.2° |
| H38 | C38 | C40 | H40 | 2.3° | 25.4° |
| H38 | C38 | C40 | H40A | 112.3° | 156.2° |
| C41 | C39 | H39 | H39A | 127.8° | 131.3° |
| C39 | C41 | C40 | H41 | 120.0° | 114.6° |
| C39 | C41 | C40 | H41A | 125.6° | 114.6° |
| C39 | C41 | C40 | H40 | 123.4° | 139.9° |
| C39 | C41 | C40 | H40A | 122.0° | 89.2° |
| C39 | C41 | H41 | H41A | 127.9° | 131.3° |
| H39 | C39 | C41 | C40 | 116.6° | 89.2° |
| H39 | C39 | C41 | H41 | 3.4° | 25.4° |
| H39 | C39 | C41 | H41A | 117.8° | 156.3° |
| H39A | C39 | C41 | C40 | 128.9° | 139.9° |
| H39A | C39 | C41 | H41 | 111.1° | 105.4° |
| H39A | C39 | C41 | H41A | 3.4° | 25.5° |
| C41 | C40 | H40 | H40A | 127.6° | 131.3° |
| C40 | C41 | H41 | H41A | 127.9° | 131.1° |
| H40 | C40 | C41 | H41 | 116.6° | 105.5° |
| H40 | C40 | C41 | H41A | 2.2° | 25.3° |
| H40A | C40 | C41 | H41 | 2.0° | 25.4° |
| H40A | C40 | C41 | H41A | 112.4° | 156.3° |
