JUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O48 | S02 | doub | 1.42Å | 1.42Å | |
| C04 | C05 | sing | 1.53Å | 1.60Å | |
| C04 | N03 | sing | 1.46Å | 1.49Å | |
| O01 | S02 | doub | 1.42Å | 1.43Å | |
| S02 | N03 | sing | 1.66Å | 1.83Å | |
| S02 | C38 | sing | 1.76Å | 1.78Å | |
| C05 | N06 | sing | 1.47Å | 1.57Å | |
| N03 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C38 | C39 | doub | 1.39Å | 1.42Å | Aromatic |
| C38 | C47 | sing | 1.36Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.36Å | 1.37Å | Aromatic |
| N06 | C23 | sing | 1.47Å | 1.56Å | |
| N06 | C07 | sing | 1.47Å | 1.58Å | |
| C47 | C46 | doub | 1.41Å | 1.45Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | C37 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| C26 | N27 | sing | 1.47Å | 1.56Å | |
| C22 | N09 | sing | 1.47Å | 1.50Å | |
| C40 | C41 | doub | 1.40Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.60Å | |
| C28 | N27 | sing | 1.47Å | 1.57Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C46 | C41 | sing | 1.42Å | 1.41Å | Aromatic |
| C46 | C45 | sing | 1.41Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.40Å | 1.43Å | Aromatic |
| N27 | C35 | sing | 1.47Å | 1.56Å | |
| C37 | C36 | sing | 1.53Å | 1.51Å | |
| C45 | C44 | doub | 1.36Å | 1.37Å | Aromatic |
| N09 | C08 | sing | 1.47Å | 1.52Å | |
| N09 | C10 | sing | 1.37Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C43 | doub | 1.36Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C44 | C43 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | H1 | sing | 1.08Å | 1.08Å | |
| C33 | H2 | sing | 1.08Å | 1.08Å | |
| C37 | H3 | sing | 1.09Å | 1.10Å | |
| C37 | H4 | sing | 1.09Å | 1.10Å | |
| C35 | H5 | sing | 1.09Å | 1.10Å | |
| C39 | H6 | sing | 1.08Å | 1.08Å | |
| C34 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| C42 | H34 | sing | 1.08Å | 1.08Å | |
| C43 | H35 | sing | 1.08Å | 1.08Å | |
| C44 | H36 | sing | 1.08Å | 1.08Å | |
| C45 | H37 | sing | 1.08Å | 1.08Å | |
| C47 | H38 | sing | 1.08Å | 1.08Å | |
| C10 | C1 | doub | 1.39Å | 178.08Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 0.00Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 0.00Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 0.00Å | Aromatic |
| C5 | C10 | sing | 1.46Å | 178.08Å | Aromatic |
| C5 | N2 | doub | 1.30Å | 0.00Å | Aromatic |
| N2 | O1 | sing | 1.22Å | 0.00Å | Aromatic |
| O1 | N1 | sing | 1.22Å | 0.00Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 0.00Å | Aromatic |
| C3 | N3 | sing | 1.33Å | 0.00Å | |
| N3 | O2 | sing | 1.42Å | 0.00Å | |
| N3 | O3 | doub | 1.22Å | 0.00Å | |
| C1 | H10 | sing | 1.08Å | 0.00Å | |
| C2 | H11 | sing | 1.08Å | 0.00Å | |
| O2 | H12 | sing | 0.97Å | 0.00Å | |
| N06 | H39 | sing | 1.01Å | 1.00Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C36 | H41 | sing | 1.09Å | 1.10Å | |
| N27 | H42 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O48 | S02 | O01 | 115.3° | 123.2° |
| O48 | S02 | N03 | 99.9° | 106.4° |
| O48 | S02 | C38 | 111.1° | 106.4° |
| C05 | C04 | N03 | 123.1° | 109.5° |
| C04 | C05 | N06 | 116.5° | 109.5° |
| C05 | C04 | H17 | 106.0° | 109.5° |
| C05 | C04 | H18 | 105.9° | 109.4° |
| C04 | C05 | H19 | 107.7° | 109.4° |
| C04 | C05 | H20 | 107.7° | 109.5° |
| C04 | N03 | S02 | 120.6° | 120.0° |
| C04 | N03 | C24 | 110.3° | 120.0° |
| N03 | C04 | H17 | 105.9° | 109.5° |
| N03 | C04 | H18 | 106.0° | 109.5° |
| O01 | S02 | N03 | 101.6° | 106.4° |
| O01 | S02 | C38 | 113.3° | 106.4° |
| N03 | S02 | C38 | 114.8° | 107.2° |
| S02 | N03 | C24 | 117.2° | 120.0° |
| S02 | C38 | C39 | 119.6° | 119.6° |
| S02 | C38 | C47 | 129.7° | 119.5° |
| C05 | N06 | C23 | 113.2° | 109.4° |
| C05 | N06 | C07 | 115.3° | 109.4° |
| N06 | C05 | H19 | 107.7° | 109.5° |
| N06 | C05 | H20 | 107.7° | 109.5° |
| C05 | N06 | H39 | 107.2° | 109.5° |
| N03 | C24 | C25 | 116.2° | 109.5° |
| N03 | C24 | H8 | 107.8° | 109.4° |
| N03 | C24 | H9 | 107.8° | 109.5° |
| C24 | C25 | C26 | 113.1° | 109.5° |
| C24 | C25 | C37 | 112.8° | 109.5° |
| C25 | C24 | H8 | 107.8° | 109.5° |
| C25 | C24 | H9 | 107.8° | 109.5° |
| C24 | C25 | H29 | 107.3° | 109.5° |
| C39 | C38 | C47 | 110.8° | 120.9° |
| C38 | C39 | C40 | 125.5° | 121.0° |
| C38 | C39 | H6 | 117.2° | 119.5° |
| C38 | C47 | C46 | 125.7° | 119.7° |
| C38 | C47 | H38 | 117.2° | 120.2° |
| C39 | C40 | C41 | 123.6° | 119.7° |
| C40 | C39 | H6 | 117.2° | 119.5° |
| C39 | C40 | H33 | 118.3° | 120.2° |
| C23 | N06 | C07 | 106.1° | 109.5° |
| N06 | C23 | C22 | 114.3° | 109.5° |
| N06 | C23 | H27 | 108.3° | 109.4° |
| N06 | C23 | H28 | 108.3° | 109.5° |
| C23 | N06 | H39 | 107.4° | 109.5° |
| N06 | C07 | C08 | 117.5° | 109.5° |
| N06 | C07 | H21 | 107.4° | 109.5° |
| N06 | C07 | H22 | 107.4° | 109.5° |
| C07 | N06 | H39 | 107.2° | 109.5° |
| C47 | C46 | C41 | 119.9° | 119.4° |
| C47 | C46 | C45 | 124.8° | 121.3° |
| C46 | C47 | H38 | 117.2° | 120.2° |
| C26 | C25 | C37 | 108.2° | 109.3° |
| C25 | C26 | N27 | 116.7° | 109.6° |
| C25 | C26 | H15 | 107.6° | 109.5° |
| C25 | C26 | H16 | 107.6° | 109.4° |
| C26 | C25 | H29 | 107.6° | 109.6° |
| C25 | C37 | C36 | 110.7° | 109.1° |
| C25 | C37 | H3 | 109.1° | 109.6° |
| C25 | C37 | H4 | 109.2° | 109.6° |
| C37 | C25 | H29 | 107.5° | 109.5° |
| C23 | C22 | N09 | 111.3° | 109.3° |
| C23 | C22 | H25 | 109.0° | 109.5° |
| C23 | C22 | H26 | 109.0° | 109.5° |
| C22 | C23 | H27 | 108.3° | 109.4° |
| C22 | C23 | H28 | 108.3° | 109.5° |
| C26 | N27 | C28 | 112.2° | 109.4° |
| C26 | N27 | C35 | 115.6° | 109.9° |
| N27 | C26 | H15 | 107.6° | 109.4° |
| N27 | C26 | H16 | 107.6° | 109.4° |
| C26 | N27 | H42 | 106.0° | 109.4° |
| C22 | N09 | C08 | 110.7° | 110.8° |
| C22 | N09 | C10 | 126.7° | 111.0° |
| N09 | C22 | H25 | 109.0° | 109.4° |
| N09 | C22 | H26 | 109.0° | 109.5° |
| C40 | C41 | C46 | 114.6° | 119.3° |
| C40 | C41 | C42 | 123.7° | 121.3° |
| C41 | C40 | H33 | 118.2° | 120.2° |
| C07 | C08 | N09 | 115.3° | 109.3° |
| C08 | C07 | H21 | 107.4° | 109.5° |
| C08 | C07 | H22 | 107.4° | 109.4° |
| C07 | C08 | H23 | 108.0° | 109.5° |
| C07 | C08 | H24 | 108.0° | 109.5° |
| N27 | C28 | C29 | 110.3° | 109.5° |
| C28 | N27 | C35 | 110.4° | 109.4° |
| N27 | C28 | H30 | 109.3° | 109.4° |
| N27 | C28 | H31 | 109.3° | 109.5° |
| C28 | N27 | H42 | 105.9° | 109.4° |
| C28 | C29 | C30 | 121.2° | 120.0° |
| C28 | C29 | C34 | 121.3° | 120.0° |
| C29 | C28 | H30 | 109.3° | 109.5° |
| C29 | C28 | H31 | 109.3° | 109.5° |
| C41 | C46 | C45 | 115.3° | 119.3° |
| C46 | C41 | C42 | 121.7° | 119.4° |
| C46 | C45 | C44 | 123.2° | 119.6° |
| C46 | C45 | H37 | 118.4° | 120.2° |
| C41 | C42 | C43 | 120.0° | 119.7° |
| C41 | C42 | H34 | 120.0° | 120.2° |
| N27 | C35 | C36 | 116.3° | 109.6° |
| N27 | C35 | H5 | 107.7° | 109.5° |
| N27 | C35 | H40 | 107.7° | 109.4° |
| C35 | N27 | H42 | 106.0° | 109.4° |
| C37 | C36 | C35 | 115.4° | 109.3° |
| C36 | C37 | H3 | 109.2° | 109.5° |
| C36 | C37 | H4 | 109.2° | 109.5° |
| C37 | C36 | H32 | 108.0° | 109.5° |
| C37 | C36 | H41 | 108.0° | 109.5° |
| C45 | C44 | C43 | 120.5° | 121.0° |
| C45 | C44 | H36 | 119.7° | 119.5° |
| C44 | C45 | H37 | 118.4° | 120.2° |
| C08 | N09 | C10 | 122.5° | 111.0° |
| N09 | C08 | H23 | 108.0° | 109.4° |
| N09 | C08 | H24 | 108.0° | 109.5° |
| N09 | C10 | C1 | 84.3° | 120.2° |
| N09 | C10 | C5 | 84.3° | 120.2° |
| C36 | C35 | H5 | 107.7° | 109.4° |
| C35 | C36 | H32 | 108.0° | 109.5° |
| C36 | C35 | H40 | 107.7° | 109.4° |
| C35 | C36 | H41 | 108.0° | 109.5° |
| C30 | C29 | C34 | 117.4° | 119.9° |
| C29 | C30 | C31 | 120.7° | 120.0° |
| C29 | C30 | H13 | 119.7° | 119.9° |
| C29 | C34 | C33 | 121.3° | 120.0° |
| C29 | C34 | H7 | 119.3° | 120.0° |
| C42 | C43 | C44 | 119.2° | 121.0° |
| C43 | C42 | H34 | 120.0° | 120.1° |
| C42 | C43 | H35 | 120.4° | 119.5° |
| C30 | C31 | C32 | 120.8° | 120.0° |
| C31 | C30 | H13 | 119.6° | 120.0° |
| C30 | C31 | H14 | 119.6° | 120.0° |
| C44 | C43 | H35 | 120.4° | 119.5° |
| C43 | C44 | H36 | 119.7° | 119.5° |
| C34 | C33 | C32 | 121.5° | 120.0° |
| C34 | C33 | H2 | 119.3° | 120.0° |
| C33 | C34 | H7 | 119.4° | 120.0° |
| C31 | C32 | C33 | 118.2° | 120.0° |
| C31 | C32 | H1 | 120.9° | 120.0° |
| C32 | C31 | H14 | 119.6° | 120.0° |
| C33 | C32 | H1 | 120.9° | 120.0° |
| C32 | C33 | H2 | 119.3° | 120.0° |
| H3 | C37 | H4 | 109.5° | 109.5° |
| H5 | C35 | H40 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H17 | C04 | H18 | 109.5° | 109.5° |
| H19 | C05 | H20 | 109.5° | 109.5° |
| H21 | C07 | H22 | 109.5° | 109.4° |
| H23 | C08 | H24 | 109.5° | 109.5° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.4° | 109.5° |
| H30 | C28 | H31 | 109.5° | 109.5° |
| H32 | C36 | H41 | 109.4° | 109.5° |
| C10 | C1 | C2 | 90.0° | 122.6° |
| C1 | C10 | C5 | 0.0° | 119.6° |
| C10 | C1 | H10 | 90.0° | 118.7° |
| C1 | C2 | C3 | 90.0° | 122.2° |
| C2 | C1 | H10 | 90.0° | 118.7° |
| C1 | C2 | H11 | 90.0° | 118.9° |
| C2 | C3 | C4 | 90.0° | 119.1° |
| C2 | C3 | N3 | 90.0° | 120.5° |
| C3 | C2 | H11 | 90.0° | 118.9° |
| C3 | C4 | C5 | 90.0° | 118.2° |
| C3 | C4 | N1 | 90.0° | 138.9° |
| C4 | C3 | N3 | 90.0° | 120.4° |
| C4 | C5 | C10 | 90.0° | 118.4° |
| C4 | C5 | N2 | 90.0° | 102.8° |
| C5 | C4 | N1 | 90.0° | 102.9° |
| C10 | C5 | N2 | 90.0° | 138.8° |
| C5 | N2 | O1 | 90.0° | 109.0° |
| N2 | O1 | N1 | 90.0° | 116.1° |
| O1 | N1 | C4 | 90.0° | 109.1° |
| C3 | N3 | O2 | 90.0° | 120.0° |
| C3 | N3 | O3 | 90.0° | 120.1° |
| O2 | N3 | O3 | 90.0° | 119.9° |
| N3 | O2 | H12 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O48 | S02 | N03 | C04 | 72.6° | 19.1° |
| O48 | S02 | O01 | N03 | 106.9° | 123.0° |
| O48 | S02 | O01 | C38 | 129.5° | 122.9° |
| O48 | S02 | N03 | C38 | 118.9° | 113.5° |
| O48 | S02 | N03 | C24 | 66.5° | 160.9° |
| O48 | S02 | C38 | C39 | 50.4° | 29.8° |
| O48 | S02 | C38 | C47 | 127.9° | 150.0° |
| C05 | C04 | N03 | H17 | 121.9° | 120.0° |
| C05 | C04 | N03 | H18 | 121.9° | 119.9° |
| C05 | C04 | N03 | S02 | 102.5° | 95.0° |
| C04 | C05 | N06 | H19 | 121.0° | 120.0° |
| C04 | C05 | N06 | H20 | 121.0° | 120.0° |
| C05 | C04 | N03 | C24 | 115.9° | 85.0° |
| C04 | C05 | N06 | C23 | 127.1° | 175.0° |
| C04 | C05 | N06 | C07 | 110.5° | 65.0° |
| C05 | C04 | H17 | H18 | 113.8° | 119.9° |
| C04 | C05 | H19 | H20 | 116.8° | 120.0° |
| C04 | C05 | N06 | H39 | 8.7° | 55.0° |
| C04 | N03 | S02 | O01 | 46.0° | 152.1° |
| C04 | N03 | S02 | C24 | 139.1° | 180.0° |
| C04 | N03 | S02 | C38 | 168.6° | 94.4° |
| N03 | C04 | C05 | N06 | 20.3° | 179.9° |
| C04 | N03 | C24 | C25 | 73.4° | 63.9° |
| C04 | N03 | C24 | H8 | 165.7° | 56.1° |
| C04 | N03 | C24 | H9 | 47.6° | 176.0° |
| N03 | C04 | H17 | H18 | 113.9° | 120.0° |
| N03 | C04 | C05 | H19 | 141.3° | 60.0° |
| N03 | C04 | C05 | H20 | 100.8° | 60.0° |
| O01 | S02 | N03 | C38 | 122.6° | 113.5° |
| O01 | S02 | N03 | C24 | 174.9° | 28.0° |
| O01 | S02 | C38 | C39 | 178.0° | 162.7° |
| O01 | S02 | C38 | C47 | 3.7° | 17.0° |
| S02 | N03 | C24 | C25 | 143.6° | 116.1° |
| N03 | S02 | C38 | C39 | 62.0° | 83.7° |
| N03 | S02 | C38 | C47 | 119.7° | 96.5° |
| S02 | N03 | C24 | H8 | 22.6° | 123.9° |
| S02 | N03 | C24 | H9 | 95.5° | 4.0° |
| S02 | N03 | C04 | H17 | 19.4° | 145.0° |
| S02 | N03 | C04 | H18 | 135.7° | 25.0° |
| C38 | S02 | N03 | C24 | 52.3° | 85.6° |
| S02 | C38 | C39 | C47 | 178.6° | 179.7° |
| S02 | C38 | C39 | C40 | 179.4° | 179.7° |
| S02 | C38 | C47 | C46 | 178.8° | 179.8° |
| S02 | C38 | C39 | H6 | 0.6° | 0.2° |
| S02 | C38 | C47 | H38 | 1.2° | 0.3° |
| C05 | N06 | C23 | C07 | 127.4° | 119.9° |
| C05 | N06 | C23 | H39 | 118.2° | 120.0° |
| C05 | N06 | C07 | H39 | 119.3° | 120.0° |
| C05 | N06 | C23 | C22 | 98.1° | 179.3° |
| C05 | N06 | C07 | C08 | 152.3° | 179.3° |
| N06 | C05 | C04 | H17 | 142.1° | 60.0° |
| N06 | C05 | C04 | H18 | 101.6° | 60.0° |
| N06 | C05 | H19 | H20 | 116.8° | 120.0° |
| C05 | N06 | C07 | H21 | 86.5° | 60.7° |
| C05 | N06 | C07 | H22 | 31.2° | 59.3° |
| C05 | N06 | C23 | H27 | 22.6° | 59.3° |
| C05 | N06 | C23 | H28 | 141.2° | 60.7° |
| N03 | C24 | C25 | H8 | 121.0° | 119.9° |
| N03 | C24 | C25 | H9 | 121.0° | 120.0° |
| N03 | C24 | C25 | C26 | 175.9° | 177.0° |
| N03 | C24 | C25 | C37 | 60.8° | 63.2° |
| N03 | C24 | H8 | H9 | 117.0° | 120.0° |
| C24 | N03 | C04 | H17 | 122.2° | 35.0° |
| C24 | N03 | C04 | H18 | 6.0° | 155.0° |
| N03 | C24 | C25 | H29 | 57.4° | 56.8° |
| C24 | C25 | C26 | C37 | 125.8° | 119.9° |
| C24 | C25 | C26 | H29 | 118.3° | 120.1° |
| C24 | C25 | C37 | H29 | 118.1° | 120.1° |
| C24 | C25 | C26 | N27 | 83.8° | 179.9° |
| C24 | C25 | C37 | C36 | 57.8° | 176.9° |
| C24 | C25 | C37 | H3 | 177.9° | 63.3° |
| C24 | C25 | C37 | H4 | 62.5° | 57.0° |
| C25 | C24 | H8 | H9 | 116.9° | 120.1° |
| C24 | C25 | C26 | H15 | 37.2° | 59.9° |
| C24 | C25 | C26 | H16 | 155.1° | 60.1° |
| C38 | C39 | C40 | H6 | 180.0° | 179.9° |
| C39 | C38 | C47 | C46 | 0.4° | 0.0° |
| C38 | C39 | C40 | C41 | 0.7° | 0.1° |
| C38 | C39 | C40 | H33 | 179.3° | 180.0° |
| C39 | C38 | C47 | H38 | 179.6° | 180.0° |
| C47 | C38 | C39 | C40 | 0.8° | 0.0° |
| C38 | C47 | C46 | H38 | 180.0° | 179.9° |
| C38 | C47 | C46 | C41 | 0.1° | 0.1° |
| C38 | C47 | C46 | C45 | 179.3° | 180.0° |
| C47 | C38 | C39 | H6 | 179.2° | 180.0° |
| C39 | C40 | C41 | H33 | 180.0° | 179.9° |
| C39 | C40 | C41 | C46 | 0.2° | 0.0° |
| C39 | C40 | C41 | C42 | 179.8° | 180.0° |
| C23 | N06 | C07 | H39 | 114.5° | 120.1° |
| N06 | C23 | C22 | H27 | 120.7° | 119.9° |
| N06 | C23 | C22 | H28 | 120.7° | 120.0° |
| N06 | C23 | C22 | N09 | 71.0° | 59.3° |
| C23 | N06 | C07 | C08 | 26.2° | 60.8° |
| C23 | N06 | C05 | H19 | 111.9° | 65.0° |
| C23 | N06 | C05 | H20 | 6.0° | 55.1° |
| C23 | N06 | C07 | H21 | 147.3° | 59.2° |
| C23 | N06 | C07 | H22 | 95.0° | 179.3° |
| N06 | C23 | C22 | H25 | 49.3° | 179.2° |
| N06 | C23 | C22 | H26 | 168.8° | 60.7° |
| N06 | C23 | H27 | H28 | 117.8° | 120.0° |
| C07 | N06 | C23 | C22 | 29.3° | 60.8° |
| N06 | C07 | C08 | H21 | 121.1° | 120.1° |
| N06 | C07 | C08 | H22 | 121.1° | 120.0° |
| N06 | C07 | C08 | N09 | 49.9° | 59.2° |
| C07 | N06 | C05 | H19 | 10.5° | 55.0° |
| C07 | N06 | C05 | H20 | 128.4° | 175.1° |
| N06 | C07 | H21 | H22 | 116.4° | 120.1° |
| N06 | C07 | C08 | H23 | 71.0° | 60.7° |
| N06 | C07 | C08 | H24 | 170.7° | 179.2° |
| C07 | N06 | C23 | H27 | 150.0° | 179.2° |
| C07 | N06 | C23 | H28 | 91.4° | 59.2° |
| C47 | C46 | C41 | C40 | 0.2° | 0.0° |
| C47 | C46 | C41 | C45 | 179.2° | 179.9° |
| C47 | C46 | C41 | C42 | 179.4° | 179.9° |
| C47 | C46 | C45 | C44 | 179.1° | 179.9° |
| C47 | C46 | C45 | H37 | 0.9° | 0.1° |
| C26 | C25 | C37 | H29 | 115.9° | 120.0° |
| C25 | C26 | N27 | H15 | 121.0° | 120.0° |
| C25 | C26 | N27 | H16 | 121.0° | 120.0° |
| C25 | C26 | N27 | C28 | 133.4° | 176.8° |
| C25 | C26 | N27 | C35 | 5.6° | 63.1° |
| C26 | C25 | C37 | C36 | 68.2° | 56.9° |
| C26 | C25 | C37 | H3 | 52.0° | 176.8° |
| C26 | C25 | C37 | H4 | 171.6° | 62.9° |
| C26 | C25 | C24 | H8 | 63.1° | 57.0° |
| C26 | C25 | C24 | H9 | 54.9° | 63.0° |
| C25 | C26 | H15 | H16 | 116.7° | 120.0° |
| C25 | C26 | N27 | H42 | 111.4° | 56.9° |
| C37 | C25 | C26 | N27 | 41.9° | 60.0° |
| C25 | C37 | C36 | H3 | 120.2° | 119.9° |
| C25 | C37 | C36 | H4 | 120.2° | 120.0° |
| C25 | C37 | C36 | C35 | 44.5° | 56.9° |
| C25 | C37 | H3 | H4 | 119.4° | 120.3° |
| C37 | C25 | C24 | H8 | 60.2° | 176.8° |
| C37 | C25 | C24 | H9 | 178.2° | 56.8° |
| C37 | C25 | C26 | H15 | 163.0° | 60.0° |
| C37 | C25 | C26 | H16 | 79.1° | 180.0° |
| C25 | C37 | C36 | H32 | 165.4° | 63.0° |
| C25 | C37 | C36 | H41 | 76.4° | 176.9° |
| C23 | C22 | N09 | H25 | 120.3° | 119.9° |
| C23 | C22 | N09 | H26 | 120.3° | 120.0° |
| C23 | C22 | N09 | C08 | 45.1° | 58.6° |
| C23 | C22 | N09 | C10 | 133.4° | 177.6° |
| C23 | C22 | H25 | H26 | 119.2° | 120.1° |
| C22 | C23 | H27 | H28 | 117.8° | 120.0° |
| C22 | C23 | N06 | H39 | 143.7° | 59.2° |
| C26 | N27 | C28 | C35 | 130.5° | 120.4° |
| C26 | N27 | C28 | H42 | 115.2° | 119.8° |
| C26 | N27 | C28 | C29 | 130.8° | 175.0° |
| C26 | N27 | C35 | H42 | 117.1° | 120.1° |
| C26 | N27 | C35 | C36 | 30.0° | 63.2° |
| C26 | N27 | C35 | H5 | 91.0° | 176.9° |
| N27 | C26 | H15 | H16 | 116.7° | 119.9° |
| N27 | C26 | C25 | H29 | 157.8° | 60.0° |
| C26 | N27 | C28 | H30 | 109.1° | 55.0° |
| C26 | N27 | C28 | H31 | 10.7° | 65.0° |
| C26 | N27 | C35 | H40 | 150.9° | 56.9° |
| C22 | N09 | C08 | C07 | 9.9° | 58.6° |
| C22 | N09 | C08 | C10 | 178.6° | 123.8° |
| C22 | N09 | C08 | H23 | 111.0° | 61.4° |
| C22 | N09 | C08 | H24 | 130.7° | 178.6° |
| N09 | C22 | H25 | H26 | 119.1° | 120.1° |
| N09 | C22 | C23 | H27 | 168.3° | 179.2° |
| N09 | C22 | C23 | H28 | 49.7° | 60.8° |
| C22 | N09 | C10 | C1 | 111.6° | 60.0° |
| C22 | N09 | C10 | C5 | 111.6° | 120.3° |
| C40 | C41 | C46 | C42 | 179.6° | 180.0° |
| C40 | C41 | C46 | C45 | 179.5° | 180.0° |
| C40 | C41 | C42 | C43 | 179.3° | 180.0° |
| C41 | C40 | C39 | H6 | 179.3° | 180.0° |
| C40 | C41 | C42 | H34 | 0.7° | 0.1° |
| C07 | C08 | N09 | H23 | 120.8° | 120.0° |
| C07 | C08 | N09 | H24 | 120.8° | 120.0° |
| C07 | C08 | N09 | C10 | 171.5° | 177.6° |
| C08 | C07 | H21 | H22 | 116.4° | 119.9° |
| C07 | C08 | H23 | H24 | 117.4° | 120.1° |
| C08 | C07 | N06 | H39 | 88.4° | 59.3° |
| N27 | C28 | C29 | H30 | 120.1° | 120.0° |
| N27 | C28 | C29 | H31 | 120.1° | 120.0° |
| C28 | N27 | C35 | H42 | 114.2° | 119.8° |
| C28 | N27 | C35 | C36 | 158.7° | 176.7° |
| N27 | C28 | C29 | C30 | 130.5° | 90.0° |
| N27 | C28 | C29 | C34 | 47.7° | 89.7° |
| C28 | N27 | C35 | H5 | 37.7° | 56.7° |
| C28 | N27 | C26 | H15 | 12.4° | 63.2° |
| C28 | N27 | C26 | H16 | 105.5° | 56.7° |
| N27 | C28 | H30 | H31 | 119.6° | 120.0° |
| C28 | N27 | C35 | H40 | 80.3° | 63.3° |
| C29 | C28 | N27 | C35 | 98.7° | 64.6° |
| C28 | C29 | C30 | C34 | 178.3° | 179.8° |
| C28 | C29 | C30 | C31 | 178.9° | 180.0° |
| C28 | C29 | C34 | C33 | 178.9° | 179.7° |
| C28 | C29 | C34 | H7 | 1.1° | 0.2° |
| C28 | C29 | C30 | H13 | 1.1° | 0.5° |
| C29 | C28 | H30 | H31 | 119.7° | 120.0° |
| C29 | C28 | N27 | H42 | 15.6° | 55.1° |
| C41 | C46 | C45 | C44 | 0.1° | 0.0° |
| C46 | C41 | C42 | C43 | 0.3° | 0.0° |
| C46 | C41 | C40 | H33 | 179.8° | 179.9° |
| C46 | C41 | C42 | H34 | 179.7° | 179.9° |
| C41 | C46 | C45 | H37 | 179.9° | 180.0° |
| C41 | C46 | C47 | H38 | 179.9° | 180.0° |
| C45 | C46 | C41 | C42 | 0.2° | 0.0° |
| C46 | C45 | C44 | H37 | 180.0° | 180.0° |
| C46 | C45 | C44 | C43 | 0.2° | 0.0° |
| C46 | C45 | C44 | H36 | 179.8° | 180.0° |
| C45 | C46 | C47 | H38 | 0.8° | 0.1° |
| C41 | C42 | C43 | H34 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.2° | 0.0° |
| C42 | C41 | C40 | H33 | 0.2° | 0.1° |
| C41 | C42 | C43 | H35 | 179.8° | 180.0° |
| N27 | C35 | C36 | C37 | 4.7° | 60.0° |
| N27 | C35 | C36 | H5 | 121.0° | 120.0° |
| N27 | C35 | C36 | H40 | 121.0° | 120.0° |
| N27 | C35 | H5 | H40 | 116.9° | 120.0° |
| C35 | N27 | C26 | H15 | 115.4° | 56.9° |
| C35 | N27 | C26 | H16 | 126.7° | 176.8° |
| C35 | N27 | C28 | H30 | 21.4° | 175.4° |
| C35 | N27 | C28 | H31 | 141.2° | 55.4° |
| N27 | C35 | C36 | H32 | 116.1° | 60.0° |
| N27 | C35 | C36 | H41 | 125.6° | 179.9° |
| C37 | C36 | C35 | H32 | 120.9° | 120.0° |
| C37 | C36 | C35 | H41 | 120.9° | 119.9° |
| C36 | C37 | H3 | H4 | 119.5° | 120.1° |
| C37 | C36 | C35 | H5 | 116.2° | 180.0° |
| C36 | C37 | C25 | H29 | 175.9° | 63.1° |
| C37 | C36 | H32 | H41 | 117.3° | 120.1° |
| C37 | C36 | C35 | H40 | 125.7° | 60.0° |
| C45 | C44 | C43 | C42 | 0.1° | 0.0° |
| C45 | C44 | C43 | H36 | 180.0° | 180.0° |
| C45 | C44 | C43 | H35 | 179.9° | 180.0° |
| N09 | C08 | C07 | H21 | 171.0° | 60.9° |
| N09 | C08 | C07 | H22 | 71.3° | 179.2° |
| N09 | C08 | H23 | H24 | 117.3° | 120.0° |
| C08 | N09 | C22 | H25 | 75.2° | 178.5° |
| C08 | N09 | C22 | H26 | 165.4° | 61.4° |
| C08 | N09 | C10 | C1 | 70.0° | 63.7° |
| C08 | N09 | C10 | C5 | 70.0° | 116.0° |
| C10 | N09 | C08 | H23 | 67.6° | 62.4° |
| C10 | N09 | C08 | H24 | 50.7° | 57.6° |
| C10 | N09 | C22 | H25 | 106.3° | 57.7° |
| C10 | N09 | C22 | H26 | 13.1° | 62.4° |
| N09 | C10 | C1 | C5 | 90.0° | 179.7° |
| N09 | C10 | C1 | C2 | 90.0° | 180.0° |
| N09 | C10 | C5 | C4 | 90.0° | 179.7° |
| N09 | C10 | C5 | N2 | 90.0° | 0.4° |
| N09 | C10 | C1 | H10 | 90.0° | 0.1° |
| C35 | C36 | C37 | H3 | 75.6° | 176.9° |
| C35 | C36 | C37 | H4 | 164.7° | 63.0° |
| C36 | C35 | H5 | H40 | 116.9° | 119.9° |
| C35 | C36 | H32 | H41 | 117.3° | 120.1° |
| C36 | C35 | N27 | H42 | 87.1° | 57.0° |
| C29 | C30 | C31 | H13 | 180.0° | 179.5° |
| C30 | C29 | C34 | C33 | 0.6° | 0.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.5° |
| C30 | C29 | C34 | H7 | 179.4° | 180.0° |
| C29 | C30 | C31 | H14 | 180.0° | 180.0° |
| C30 | C29 | C28 | H30 | 10.4° | 150.0° |
| C30 | C29 | C28 | H31 | 109.4° | 30.0° |
| C34 | C29 | C30 | C31 | 0.6° | 0.2° |
| C29 | C34 | C33 | H7 | 180.0° | 180.0° |
| C29 | C34 | C33 | C32 | 0.0° | 0.0° |
| C29 | C34 | C33 | H2 | 180.0° | 180.0° |
| C34 | C29 | C30 | H13 | 179.4° | 179.7° |
| C34 | C29 | C28 | H30 | 167.8° | 30.2° |
| C34 | C29 | C28 | H31 | 72.4° | 150.2° |
| C42 | C43 | C44 | H35 | 180.0° | 180.0° |
| C42 | C43 | C44 | H36 | 179.9° | 180.0° |
| C30 | C31 | C32 | H14 | 180.0° | 179.5° |
| C30 | C31 | C32 | C33 | 0.6° | 0.5° |
| C30 | C31 | C32 | H1 | 179.4° | 179.7° |
| C44 | C43 | C42 | H34 | 179.8° | 179.9° |
| C43 | C44 | C45 | H37 | 179.8° | 180.0° |
| C34 | C33 | C32 | C31 | 0.6° | 0.3° |
| C34 | C33 | C32 | H2 | 180.0° | 180.0° |
| C34 | C33 | C32 | H1 | 179.4° | 180.0° |
| C31 | C32 | C33 | H1 | 180.0° | 179.7° |
| C31 | C32 | C33 | H2 | 179.4° | 179.7° |
| C32 | C31 | C30 | H13 | 180.0° | 180.0° |
| C32 | C33 | C34 | H7 | 180.0° | 180.0° |
| C33 | C32 | C31 | H14 | 179.4° | 180.0° |
| H1 | C32 | C33 | H2 | 0.6° | 0.0° |
| H1 | C32 | C31 | H14 | 0.6° | 0.2° |
| H2 | C33 | C34 | H7 | 0.0° | 0.0° |
| H3 | C37 | C25 | H29 | 63.9° | 56.8° |
| H3 | C37 | C36 | H32 | 45.2° | 56.9° |
| H3 | C37 | C36 | H41 | 163.5° | 63.2° |
| H4 | C37 | C25 | H29 | 55.7° | 177.0° |
| H4 | C37 | C36 | H32 | 74.4° | 177.0° |
| H4 | C37 | C36 | H41 | 43.8° | 56.9° |
| H5 | C35 | C36 | H32 | 122.9° | 60.0° |
| H5 | C35 | C36 | H41 | 4.6° | 60.1° |
| H5 | C35 | N27 | H42 | 151.9° | 63.0° |
| H6 | C39 | C40 | H33 | 0.7° | 0.1° |
| H8 | C24 | C25 | H29 | 178.4° | 63.1° |
| H9 | C24 | C25 | H29 | 63.5° | 176.9° |
| H13 | C30 | C31 | H14 | 0.0° | 0.5° |
| H15 | C26 | C25 | H29 | 81.1° | 180.0° |
| H15 | C26 | N27 | H42 | 127.5° | 177.0° |
| H16 | C26 | C25 | H29 | 36.8° | 60.0° |
| H16 | C26 | N27 | H42 | 9.6° | 63.1° |
| H17 | C04 | C05 | H19 | 96.9° | 60.0° |
| H17 | C04 | C05 | H20 | 21.1° | NaN° |
| H18 | C04 | C05 | H19 | 19.4° | 180.0° |
| H18 | C04 | C05 | H20 | 137.3° | 60.0° |
| H19 | C05 | N06 | H39 | 129.7° | 175.0° |
| H20 | C05 | N06 | H39 | 112.3° | 65.0° |
| H21 | C07 | C08 | H23 | 50.2° | 179.2° |
| H21 | C07 | C08 | H24 | 68.1° | 59.1° |
| H21 | C07 | N06 | H39 | 32.8° | 179.3° |
| H22 | C07 | C08 | H23 | 167.9° | 59.3° |
| H22 | C07 | C08 | H24 | 49.6° | 60.8° |
| H22 | C07 | N06 | H39 | 150.5° | 60.7° |
| H25 | C22 | C23 | H27 | 71.5° | 60.9° |
| H25 | C22 | C23 | H28 | 170.0° | 59.1° |
| H26 | C22 | C23 | H27 | 48.0° | 59.2° |
| H26 | C22 | C23 | H28 | 70.5° | 179.2° |
| H27 | C23 | N06 | H39 | 95.6° | 60.7° |
| H28 | C23 | N06 | H39 | 22.9° | 179.3° |
| H30 | C28 | N27 | H42 | 135.7° | 64.9° |
| H31 | C28 | N27 | H42 | 104.5° | 175.2° |
| H32 | C36 | C35 | H40 | 4.8° | 180.0° |
| H34 | C42 | C43 | H35 | 0.2° | 0.1° |
| H35 | C43 | C44 | H36 | 0.1° | 0.1° |
| H36 | C44 | C45 | H37 | 0.3° | 0.0° |
| C10 | C1 | C2 | H10 | 90.0° | 179.9° |
| C10 | C1 | C2 | C3 | 90.0° | 0.0° |
| C1 | C10 | C5 | C4 | 90.0° | 0.6° |
| C1 | C10 | C5 | N2 | 90.0° | 179.9° |
| C10 | C1 | C2 | H11 | 90.0° | 179.9° |
| C1 | C2 | C3 | H11 | 90.0° | 179.9° |
| C1 | C2 | C3 | C4 | 90.0° | 0.1° |
| C2 | C1 | C10 | C5 | 90.0° | 0.3° |
| C1 | C2 | C3 | N3 | 90.0° | 180.0° |
| C2 | C3 | C4 | N3 | 90.0° | 179.9° |
| C2 | C3 | C4 | C5 | 90.0° | 0.2° |
| C2 | C3 | C4 | N1 | 90.0° | 179.9° |
| C2 | C3 | N3 | O2 | 90.0° | 0.1° |
| C2 | C3 | N3 | O3 | 90.0° | 180.0° |
| C3 | C2 | C1 | H10 | 90.0° | 179.9° |
| C3 | C4 | C5 | N1 | 90.0° | 179.8° |
| C3 | C4 | C5 | C10 | 90.0° | 0.5° |
| C3 | C4 | C5 | N2 | 90.0° | 180.0° |
| C3 | C4 | N1 | O1 | 90.0° | 180.0° |
| C4 | C3 | N3 | O2 | 90.0° | 180.0° |
| C4 | C3 | N3 | O3 | 90.0° | 0.0° |
| C4 | C3 | C2 | H11 | 90.0° | 179.9° |
| C4 | C5 | C10 | N2 | 90.0° | 179.3° |
| C4 | C5 | N2 | O1 | 90.0° | 0.0° |
| C5 | C4 | N1 | O1 | 90.0° | 0.3° |
| C5 | C4 | C3 | N3 | 90.0° | 179.8° |
| C10 | C5 | N2 | O1 | 90.0° | 179.4° |
| C10 | C5 | C4 | N1 | 90.0° | 179.7° |
| C5 | C10 | C1 | H10 | 90.0° | 179.8° |
| C5 | N2 | O1 | N1 | 90.0° | 0.2° |
| N2 | C5 | C4 | N1 | 90.0° | 0.1° |
| N2 | O1 | N1 | C4 | 90.0° | 0.3° |
| N1 | C4 | C3 | N3 | 90.0° | 0.0° |
| C3 | N3 | O2 | O3 | 90.0° | 179.9° |
| N3 | C3 | C2 | H11 | 90.0° | 0.1° |
| C3 | N3 | O2 | H12 | 90.0° | 180.0° |
| O3 | N3 | O2 | H12 | 90.0° | 0.1° |
| H10 | C1 | C2 | H11 | 90.0° | 0.0° |
| H40 | C35 | C36 | H41 | 113.4° | 59.9° |
| H40 | C35 | N27 | H42 | 33.9° | 177.0° |
