JB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | N24 | sing | 1.32Å | 1.34Å | Aromatic |
| N25 | C20 | sing | 1.33Å | 1.36Å | Aromatic |
| N24 | C23 | doub | 1.33Å | 1.35Å | Aromatic |
| O15 | C7 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C20 | N18 | sing | 1.37Å | 1.34Å | Aromatic |
| C23 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | N27 | sing | 1.38Å | 1.35Å | |
| O17 | C8 | sing | 1.43Å | 1.43Å | |
| C9 | N18 | sing | 1.46Å | 1.49Å | |
| C9 | O11 | sing | 1.44Å | 1.44Å | |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C21 | N22 | sing | 1.35Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.34Å | Aromatic |
| O11 | C6 | sing | 1.44Å | 1.45Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| N22 | C19 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | O14 | sing | 1.43Å | 1.42Å | |
| O14 | P7 | sing | 1.61Å | 1.60Å | |
| S13 | P7 | sing | 2.12Å | 2.08Å | |
| O5 | P7 | sing | 1.61Å | 1.61Å | |
| O5 | C3 | sing | 1.43Å | 1.42Å | |
| P7 | O12 | doub | 1.48Å | 1.48Å | |
| N46 | C43 | sing | 1.38Å | 1.35Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C43 | C39 | doub | 1.40Å | 1.38Å | Aromatic |
| C43 | N44 | sing | 1.33Å | 1.35Å | Aromatic |
| N40 | C39 | sing | 1.35Å | 1.35Å | Aromatic |
| N40 | C37 | doub | 1.30Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C39 | C38 | sing | 1.40Å | 1.37Å | Aromatic |
| N44 | C47 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | O4 | sing | 1.43Å | 1.42Å | |
| C37 | N36 | sing | 1.36Å | 1.34Å | Aromatic |
| C38 | N36 | sing | 1.37Å | 1.34Å | Aromatic |
| C38 | N41 | doub | 1.33Å | 1.36Å | Aromatic |
| C47 | N41 | sing | 1.32Å | 1.34Å | Aromatic |
| N36 | C32 | sing | 1.47Å | 1.48Å | |
| O4 | P6 | sing | 1.61Å | 1.61Å | |
| O9 | P6 | doub | 1.48Å | 1.47Å | |
| P6 | O10 | sing | 1.61Å | 1.60Å | |
| P6 | S8 | sing | 2.12Å | 2.08Å | |
| O35 | C31 | sing | 1.43Å | 1.44Å | |
| O10 | C4 | sing | 1.43Å | 1.43Å | |
| C31 | C32 | sing | 1.54Å | 1.52Å | |
| C31 | C30 | sing | 1.55Å | 1.53Å | |
| C32 | O33 | sing | 1.44Å | 1.43Å | |
| O33 | C29 | sing | 1.44Å | 1.44Å | |
| C4 | C28 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.54Å | 1.53Å | |
| C30 | O34 | sing | 1.43Å | 1.44Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| N46 | H1 | sing | 0.97Å | 1.00Å | |
| N46 | H2 | sing | 0.97Å | 1.00Å | |
| C47 | H3 | sing | 1.08Å | 1.08Å | |
| C37 | H4 | sing | 1.08Å | 1.08Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C31 | H6 | sing | 1.09Å | 1.10Å | |
| O35 | H7 | sing | 0.97Å | 0.95Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| O34 | H9 | sing | 0.97Å | 0.95Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| S8 | H15 | sing | 1.34Å | 1.30Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| S13 | H22 | sing | 1.35Å | 1.30Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| O15 | H27 | sing | 0.97Å | 0.95Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| O17 | H29 | sing | 0.97Å | 0.95Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| N27 | H33 | sing | 0.97Å | 1.00Å | |
| N27 | H34 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C26 | N24 | 121.0° | 122.4° |
| C26 | N25 | C20 | 121.1° | 120.7° |
| N25 | C26 | H32 | 119.5° | 118.8° |
| C26 | N24 | C23 | 119.9° | 121.2° |
| N24 | C26 | H32 | 119.5° | 118.8° |
| N25 | C20 | C21 | 118.9° | 119.1° |
| N25 | C20 | N18 | 133.6° | 134.9° |
| N24 | C23 | C21 | 120.0° | 118.5° |
| N24 | C23 | N27 | 120.3° | 120.8° |
| O15 | C7 | C8 | 112.3° | 110.6° |
| O15 | C7 | C6 | 109.8° | 110.5° |
| O15 | C7 | H26 | 111.0° | 110.5° |
| C7 | O15 | H27 | 109.5° | 114.0° |
| C21 | C20 | N18 | 107.5° | 106.0° |
| C20 | C21 | C23 | 119.2° | 118.1° |
| C20 | C21 | N22 | 107.4° | 107.1° |
| C20 | N18 | C9 | 125.2° | 126.3° |
| C20 | N18 | C19 | 108.7° | 107.4° |
| C21 | C23 | N27 | 119.7° | 120.7° |
| C23 | C21 | N22 | 133.4° | 134.8° |
| C23 | N27 | H33 | 109.5° | 120.0° |
| C23 | N27 | H34 | 109.5° | 120.0° |
| O17 | C8 | C9 | 113.6° | 111.0° |
| O17 | C8 | C7 | 112.0° | 110.9° |
| O17 | C8 | H28 | 110.0° | 110.9° |
| C8 | O17 | H29 | 109.5° | 114.0° |
| N18 | C9 | O11 | 114.3° | 110.6° |
| N18 | C9 | C8 | 110.7° | 110.7° |
| C9 | N18 | C19 | 126.0° | 126.3° |
| N18 | C9 | H30 | 108.9° | 110.5° |
| O11 | C9 | C8 | 104.8° | 103.5° |
| C9 | O11 | C6 | 110.1° | 107.0° |
| O11 | C9 | H30 | 109.6° | 110.6° |
| C9 | C8 | C7 | 103.7° | 102.0° |
| C9 | C8 | H28 | 108.6° | 110.9° |
| C8 | C9 | H30 | 108.4° | 110.6° |
| C21 | N22 | C19 | 107.9° | 109.5° |
| N18 | C19 | N22 | 108.5° | 110.0° |
| N18 | C19 | H31 | 125.7° | 125.0° |
| O11 | C6 | C7 | 107.2° | 107.4° |
| O11 | C6 | C5 | 113.0° | 109.8° |
| O11 | C6 | H25 | 109.4° | 109.9° |
| C8 | C7 | C6 | 104.0° | 104.2° |
| C8 | C7 | H26 | 109.8° | 110.5° |
| C7 | C8 | H28 | 108.8° | 110.9° |
| C7 | C6 | C5 | 110.7° | 109.9° |
| C7 | C6 | H25 | 108.3° | 109.9° |
| C6 | C7 | H26 | 109.7° | 110.5° |
| C6 | C5 | O14 | 110.6° | 109.5° |
| C6 | C5 | H23 | 109.2° | 109.5° |
| C6 | C5 | H24 | 109.2° | 109.4° |
| C5 | C6 | H25 | 108.2° | 109.9° |
| N22 | C19 | H31 | 125.8° | 125.0° |
| C5 | O14 | P7 | 121.6° | 123.0° |
| O14 | C5 | H23 | 109.2° | 109.5° |
| O14 | C5 | H24 | 109.2° | 109.4° |
| O14 | P7 | S13 | 109.9° | 109.5° |
| O14 | P7 | O5 | 106.0° | 109.5° |
| O14 | P7 | O12 | 109.0° | 109.5° |
| S13 | P7 | O5 | 112.9° | 109.5° |
| S13 | P7 | O12 | 112.0° | 109.5° |
| P7 | S13 | H22 | 102.0° | 103.0° |
| P7 | O5 | C3 | 118.2° | 123.0° |
| O5 | P7 | O12 | 106.8° | 109.4° |
| O5 | C3 | C1 | 111.3° | 109.5° |
| O5 | C3 | H20 | 109.0° | 109.5° |
| O5 | C3 | H21 | 109.0° | 109.5° |
| N46 | C43 | C39 | 119.2° | 120.8° |
| N46 | C43 | N44 | 120.8° | 120.7° |
| C43 | N46 | H1 | 109.5° | 120.0° |
| C43 | N46 | H2 | 109.5° | 120.0° |
| O1 | C1 | C3 | 110.3° | 109.4° |
| O1 | C1 | C2 | 108.8° | 109.4° |
| O1 | C1 | H18 | 109.7° | 109.4° |
| C1 | O1 | H19 | 109.5° | 114.0° |
| C3 | C1 | C2 | 111.1° | 109.5° |
| C3 | C1 | H18 | 108.4° | 109.5° |
| C1 | C3 | H20 | 109.0° | 109.5° |
| C1 | C3 | H21 | 109.0° | 109.5° |
| C39 | C43 | N44 | 120.0° | 118.5° |
| C43 | C39 | N40 | 133.9° | 134.7° |
| C43 | C39 | C38 | 118.8° | 118.2° |
| C43 | N44 | C47 | 120.2° | 121.2° |
| C39 | N40 | C37 | 108.0° | 109.5° |
| N40 | C39 | C38 | 107.3° | 107.1° |
| N40 | C37 | N36 | 108.0° | 109.9° |
| N40 | C37 | H4 | 126.0° | 125.1° |
| C1 | C2 | O4 | 108.2° | 109.5° |
| C1 | C2 | H16 | 109.8° | 109.5° |
| C1 | C2 | H17 | 109.8° | 109.5° |
| C2 | C1 | H18 | 108.5° | 109.5° |
| C39 | C38 | N36 | 107.5° | 106.0° |
| C39 | C38 | N41 | 119.4° | 119.0° |
| N44 | C47 | N41 | 120.8° | 122.5° |
| N44 | C47 | H3 | 119.6° | 118.7° |
| C2 | O4 | P6 | 118.1° | 123.0° |
| O4 | C2 | H16 | 109.8° | 109.5° |
| O4 | C2 | H17 | 109.8° | 109.5° |
| C37 | N36 | C38 | 109.1° | 107.5° |
| C37 | N36 | C32 | 128.2° | 126.2° |
| N36 | C37 | H4 | 126.0° | 125.0° |
| N36 | C38 | N41 | 133.1° | 134.9° |
| C38 | N36 | C32 | 122.7° | 126.3° |
| C38 | N41 | C47 | 120.8° | 120.6° |
| N41 | C47 | H3 | 119.6° | 118.8° |
| N36 | C32 | C31 | 113.4° | 110.4° |
| N36 | C32 | O33 | 114.9° | 110.4° |
| N36 | C32 | H5 | 107.7° | 110.3° |
| O4 | P6 | O9 | 108.7° | 109.5° |
| O4 | P6 | O10 | 106.8° | 109.5° |
| O4 | P6 | S8 | 111.1° | 109.5° |
| O9 | P6 | O10 | 106.3° | 109.5° |
| O9 | P6 | S8 | 114.1° | 109.5° |
| O10 | P6 | S8 | 109.5° | 109.5° |
| P6 | O10 | C4 | 117.6° | 123.0° |
| P6 | S8 | H15 | 102.0° | 103.0° |
| O35 | C31 | C32 | 111.2° | 110.5° |
| O35 | C31 | C30 | 113.7° | 110.5° |
| O35 | C31 | H6 | 110.2° | 110.6° |
| C31 | O35 | H7 | 109.5° | 114.0° |
| O10 | C4 | C28 | 109.4° | 109.5° |
| O10 | C4 | H13 | 109.5° | 109.5° |
| O10 | C4 | H14 | 109.5° | 109.4° |
| C32 | C31 | C30 | 103.6° | 104.0° |
| C31 | C32 | O33 | 105.0° | 104.9° |
| C31 | C32 | H5 | 107.2° | 110.5° |
| C32 | C31 | H6 | 109.0° | 110.5° |
| C31 | C30 | C29 | 104.6° | 104.1° |
| C31 | C30 | O34 | 112.8° | 110.5° |
| C30 | C31 | H6 | 108.9° | 110.5° |
| C31 | C30 | H8 | 108.9° | 110.6° |
| C32 | O33 | C29 | 107.6° | 105.2° |
| O33 | C32 | H5 | 108.4° | 110.4° |
| O33 | C29 | C30 | 107.0° | 104.8° |
| O33 | C29 | C28 | 110.6° | 110.3° |
| O33 | C29 | H10 | 109.5° | 110.4° |
| C4 | C28 | C29 | 110.1° | 109.5° |
| C4 | C28 | H11 | 109.3° | 109.5° |
| C4 | C28 | H12 | 109.3° | 109.5° |
| C28 | C4 | H13 | 109.5° | 109.5° |
| C28 | C4 | H14 | 109.5° | 109.5° |
| C29 | C30 | O34 | 111.4° | 110.5° |
| C30 | C29 | C28 | 113.1° | 110.4° |
| C29 | C30 | H8 | 108.9° | 110.5° |
| C30 | C29 | H10 | 108.3° | 110.4° |
| O34 | C30 | H8 | 110.1° | 110.5° |
| C30 | O34 | H9 | 109.5° | 114.0° |
| C28 | C29 | H10 | 108.3° | 110.4° |
| C29 | C28 | H11 | 109.3° | 109.4° |
| C29 | C28 | H12 | 109.3° | 109.5° |
| H1 | N46 | H2 | 109.5° | 120.0° |
| H11 | C28 | H12 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.4° | 109.4° |
| H23 | C5 | H24 | 109.5° | 109.5° |
| H33 | N27 | H34 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C26 | N24 | H32 | 180.0° | 180.0° |
| N25 | C26 | N24 | C23 | 0.2° | 0.2° |
| C26 | N25 | C20 | C21 | 0.7° | 0.0° |
| C26 | N25 | C20 | N18 | 179.5° | 179.6° |
| N24 | C26 | N25 | C20 | 0.3° | 0.0° |
| C26 | N24 | C23 | C21 | 0.3° | 0.4° |
| C26 | N24 | C23 | N27 | 179.8° | 180.0° |
| N25 | C20 | C21 | N18 | 179.9° | 179.7° |
| N25 | C20 | C21 | C23 | 0.6° | 0.2° |
| N25 | C20 | N18 | C9 | 1.2° | 0.3° |
| N25 | C20 | C21 | N22 | 179.7° | 180.0° |
| N25 | C20 | N18 | C19 | 179.3° | 180.0° |
| C20 | N25 | C26 | H32 | 179.7° | 180.0° |
| N24 | C23 | C21 | C20 | 0.1° | 0.4° |
| N24 | C23 | C21 | N27 | 179.9° | 179.6° |
| N24 | C23 | C21 | N22 | 179.8° | 179.9° |
| C23 | N24 | C26 | H32 | 179.8° | 179.8° |
| N24 | C23 | N27 | H33 | 0.0° | 0.0° |
| N24 | C23 | N27 | H34 | 120.0° | 180.0° |
| O15 | C7 | C8 | O17 | 32.7° | 20.4° |
| O15 | C7 | C8 | C9 | 90.1° | 97.8° |
| O15 | C7 | C6 | O11 | 104.8° | 120.7° |
| O15 | C7 | C8 | C6 | 118.7° | 118.7° |
| O15 | C7 | C8 | H26 | 124.0° | 122.6° |
| O15 | C7 | C6 | H26 | 122.2° | 122.5° |
| O15 | C7 | C6 | C5 | 131.5° | 119.8° |
| O15 | C7 | C6 | H25 | 13.1° | 1.3° |
| O15 | C7 | C8 | H28 | 154.4° | 144.0° |
| C20 | C21 | C23 | N22 | 179.7° | 179.7° |
| C20 | C21 | C23 | N27 | 179.8° | 179.9° |
| C21 | C20 | N18 | C9 | 178.7° | 179.9° |
| C21 | C20 | N18 | C19 | 0.5° | 0.4° |
| C20 | C21 | N22 | C19 | 0.2° | 0.2° |
| N18 | C20 | C21 | C23 | 179.6° | 179.8° |
| C20 | N18 | C9 | C19 | 177.8° | 179.7° |
| C20 | N18 | C9 | O11 | 120.4° | 156.7° |
| C20 | N18 | C9 | C8 | 121.5° | 89.1° |
| N18 | C20 | C21 | N22 | 0.2° | 0.3° |
| C20 | N18 | C19 | N22 | 0.6° | 0.2° |
| C20 | N18 | C9 | H30 | 2.5° | 33.8° |
| C20 | N18 | C19 | H31 | 179.4° | 179.8° |
| C23 | C21 | N22 | C19 | 179.9° | 180.0° |
| C21 | C23 | N27 | H33 | 179.9° | 179.6° |
| C21 | C23 | N27 | H34 | 59.9° | 0.4° |
| N27 | C23 | C21 | N22 | 0.1° | 0.3° |
| C23 | N27 | H33 | H34 | 120.0° | 180.0° |
| O17 | C8 | C9 | N18 | 82.7° | 86.3° |
| O17 | C8 | C9 | O11 | 153.6° | 155.1° |
| O17 | C8 | C9 | C7 | 121.8° | 118.1° |
| O17 | C8 | C9 | H28 | 122.7° | 123.7° |
| O17 | C8 | C7 | H28 | 121.7° | 123.6° |
| O17 | C8 | C7 | C6 | 151.4° | 139.1° |
| O17 | C8 | C7 | H26 | 91.3° | 102.3° |
| O17 | C8 | C9 | H30 | 36.7° | 36.6° |
| N18 | C9 | O11 | C8 | 121.3° | 118.6° |
| N18 | C9 | O11 | H30 | 122.6° | 122.8° |
| N18 | C9 | C8 | H30 | 119.4° | 122.9° |
| N18 | C9 | O11 | C6 | 144.3° | 158.6° |
| N18 | C9 | C8 | C7 | 155.6° | 155.5° |
| C9 | N18 | C19 | N22 | 178.8° | 180.0° |
| N18 | C9 | C8 | H28 | 40.0° | 37.4° |
| C9 | N18 | C19 | H31 | 1.2° | 0.0° |
| O11 | C9 | C8 | H30 | 116.9° | 118.5° |
| O11 | C9 | N18 | C19 | 61.7° | 23.6° |
| O11 | C9 | C8 | C7 | 31.9° | 36.9° |
| C9 | O11 | C6 | C7 | 4.7° | 26.4° |
| C9 | O11 | C6 | C5 | 126.9° | 145.9° |
| C9 | O11 | C6 | H25 | 112.5° | 93.1° |
| O11 | C9 | C8 | H28 | 83.7° | 81.2° |
| C8 | C9 | N18 | C19 | 56.3° | 90.6° |
| C8 | C9 | O11 | C6 | 22.9° | 39.9° |
| C9 | C8 | C7 | H28 | 115.4° | 118.2° |
| C9 | C8 | C7 | C6 | 28.6° | 20.9° |
| C9 | C8 | C7 | H26 | 145.9° | 139.5° |
| C9 | C8 | O17 | H29 | 180.0° | 174.2° |
| C21 | N22 | C19 | N18 | 0.5° | 0.0° |
| C21 | N22 | C19 | H31 | 179.5° | 180.0° |
| N18 | C19 | N22 | H31 | 180.0° | 180.0° |
| C19 | N18 | C9 | H30 | 175.4° | 146.5° |
| O11 | C6 | C7 | C8 | 15.6° | 2.0° |
| O11 | C6 | C7 | C5 | 123.6° | 119.4° |
| O11 | C6 | C7 | H25 | 117.9° | 119.5° |
| O11 | C6 | C5 | H25 | 121.3° | 121.0° |
| O11 | C6 | C5 | O14 | 41.0° | 66.8° |
| O11 | C6 | C5 | H23 | 79.2° | 53.3° |
| O11 | C6 | C5 | H24 | 161.1° | 173.3° |
| O11 | C6 | C7 | H26 | 133.0° | 116.7° |
| C6 | O11 | C9 | H30 | 93.2° | 78.6° |
| C8 | C7 | C6 | H26 | 117.4° | 118.7° |
| C8 | C7 | C6 | C5 | 108.1° | 121.4° |
| C8 | C7 | C6 | H25 | 133.5° | 117.5° |
| C8 | C7 | O15 | H27 | 180.0° | 65.2° |
| C7 | C8 | O17 | H29 | 63.0° | 61.5° |
| C7 | C8 | C9 | H30 | 85.1° | 81.6° |
| C7 | C6 | C5 | H25 | 118.5° | 121.1° |
| C7 | C6 | C5 | O14 | 79.2° | 175.3° |
| C7 | C6 | C5 | H23 | 160.6° | 64.7° |
| C7 | C6 | C5 | H24 | 40.9° | 55.4° |
| C6 | C7 | O15 | H27 | 64.8° | 180.0° |
| C6 | C7 | C8 | H28 | 86.9° | 97.3° |
| C6 | C5 | O14 | H23 | 120.1° | 120.1° |
| C6 | C5 | O14 | H24 | 120.1° | 119.9° |
| C6 | C5 | O14 | P7 | 111.6° | 180.0° |
| C6 | C5 | H23 | H24 | 119.5° | 120.0° |
| C5 | C6 | C7 | H26 | 9.3° | 2.7° |
| C5 | O14 | P7 | S13 | 8.2° | 65.0° |
| C5 | O14 | P7 | O5 | 130.5° | 175.0° |
| C5 | O14 | P7 | O12 | 114.9° | 55.1° |
| O14 | C5 | H23 | H24 | 119.5° | 120.0° |
| O14 | C5 | C6 | H25 | 162.2° | 54.2° |
| O14 | P7 | S13 | O5 | 118.1° | 120.0° |
| O14 | P7 | S13 | O12 | 121.3° | 120.0° |
| O14 | P7 | O5 | O12 | 116.1° | 120.0° |
| O14 | P7 | O5 | C3 | 147.7° | 175.0° |
| O14 | P7 | S13 | H22 | 121.3° | 59.9° |
| P7 | O14 | C5 | H23 | 128.3° | 60.0° |
| P7 | O14 | C5 | H24 | 8.6° | 60.0° |
| S13 | P7 | O5 | O12 | 123.5° | 120.0° |
| S13 | P7 | O5 | C3 | 92.0° | 65.0° |
| P7 | O5 | C3 | C1 | 84.4° | 180.0° |
| P7 | O5 | C3 | H20 | 35.9° | 60.0° |
| P7 | O5 | C3 | H21 | 155.3° | 60.0° |
| O5 | P7 | S13 | H22 | 120.6° | 60.0° |
| C3 | O5 | P7 | O12 | 31.5° | 55.0° |
| O5 | C3 | C1 | O1 | 45.2° | 65.0° |
| O5 | C3 | C1 | H20 | 120.3° | 120.0° |
| O5 | C3 | C1 | H21 | 120.3° | 120.0° |
| O5 | C3 | C1 | C2 | 75.5° | 175.0° |
| O5 | C3 | C1 | H18 | 165.3° | 55.0° |
| O5 | C3 | H20 | H21 | 119.2° | 120.0° |
| O12 | P7 | S13 | H22 | 0.0° | 180.0° |
| N46 | C43 | C39 | N44 | 179.9° | 179.7° |
| N46 | C43 | C39 | N40 | 0.3° | 0.0° |
| N46 | C43 | C39 | C38 | 179.7° | 179.7° |
| N46 | C43 | N44 | C47 | 179.8° | 180.0° |
| C43 | N46 | H1 | H2 | 120.0° | 179.7° |
| O1 | C1 | C3 | C2 | 120.7° | 120.0° |
| O1 | C1 | C3 | H18 | 120.1° | 120.0° |
| O1 | C1 | C2 | H18 | 119.3° | 120.0° |
| O1 | C1 | C2 | O4 | 120.3° | 65.0° |
| O1 | C1 | C2 | H16 | 0.5° | 175.0° |
| O1 | C1 | C2 | H17 | 119.9° | 55.0° |
| O1 | C1 | C3 | H20 | 165.5° | 175.0° |
| O1 | C1 | C3 | H21 | 75.1° | 55.0° |
| C3 | C1 | C2 | H18 | 119.1° | 120.1° |
| C3 | C1 | C2 | O4 | 118.1° | 175.0° |
| C3 | C1 | C2 | H16 | 122.2° | 55.1° |
| C3 | C1 | C2 | H17 | 1.8° | 65.0° |
| C3 | C1 | O1 | H19 | 180.0° | 60.0° |
| C1 | C3 | H20 | H21 | 119.1° | 120.0° |
| C43 | C39 | N40 | C38 | 180.0° | 179.7° |
| C43 | C39 | N40 | C37 | 180.0° | 180.0° |
| C39 | C43 | N44 | C47 | 0.3° | 0.3° |
| C43 | C39 | C38 | N36 | 179.9° | 179.7° |
| C43 | C39 | C38 | N41 | 0.7° | 0.6° |
| C39 | C43 | N46 | H1 | 179.9° | 0.0° |
| C39 | C43 | N46 | H2 | 60.1° | 179.7° |
| N44 | C43 | C39 | N40 | 179.6° | 179.7° |
| N44 | C43 | C39 | C38 | 0.4° | 0.6° |
| C43 | N44 | C47 | N41 | 0.5° | 0.1° |
| N44 | C43 | N46 | H1 | 0.0° | 179.7° |
| N44 | C43 | N46 | H2 | 120.0° | 0.0° |
| C43 | N44 | C47 | H3 | 179.5° | 180.0° |
| C39 | N40 | C37 | N36 | 0.0° | 0.5° |
| N40 | C39 | C38 | N36 | 0.1° | 0.1° |
| N40 | C39 | C38 | N41 | 179.3° | 179.6° |
| C39 | N40 | C37 | H4 | 179.9° | 180.0° |
| C37 | N40 | C39 | C38 | 0.1° | 0.3° |
| N40 | C37 | N36 | H4 | 180.0° | 179.5° |
| N40 | C37 | N36 | C38 | 0.1° | 0.6° |
| N40 | C37 | N36 | C32 | 178.7° | 179.9° |
| C1 | C2 | O4 | H16 | 119.8° | 120.0° |
| C1 | C2 | O4 | H17 | 119.8° | 120.0° |
| C1 | C2 | O4 | P6 | 66.6° | 180.0° |
| C1 | C2 | H16 | H17 | 120.6° | 120.0° |
| C2 | C1 | O1 | H19 | 57.9° | 59.9° |
| C2 | C1 | C3 | H20 | 44.8° | 55.0° |
| C2 | C1 | C3 | H21 | 164.2° | 64.9° |
| C39 | C38 | N36 | C37 | 0.1° | 0.4° |
| C39 | C38 | N36 | N41 | 179.3° | 179.6° |
| C39 | C38 | N41 | C47 | 0.8° | 0.4° |
| C39 | C38 | N36 | C32 | 178.9° | 179.8° |
| N44 | C47 | N41 | C38 | 0.7° | 0.1° |
| N44 | C47 | N41 | H3 | 180.0° | 180.0° |
| C2 | O4 | P6 | O9 | 17.7° | 55.0° |
| C2 | O4 | P6 | O10 | 96.7° | 175.0° |
| C2 | O4 | P6 | S8 | 144.0° | 65.0° |
| O4 | C2 | H16 | H17 | 120.6° | 120.0° |
| O4 | C2 | C1 | H18 | 1.0° | 54.9° |
| C37 | N36 | C38 | C32 | 178.7° | 179.3° |
| C37 | N36 | C38 | N41 | 179.2° | 179.2° |
| C37 | N36 | C32 | C31 | 46.6° | 91.1° |
| C37 | N36 | C32 | O33 | 74.1° | 24.4° |
| C37 | N36 | C32 | H5 | 165.1° | 146.6° |
| N36 | C38 | N41 | C47 | 179.9° | 180.0° |
| C38 | N36 | C32 | C31 | 131.8° | 88.2° |
| C38 | N36 | C32 | O33 | 107.4° | 156.4° |
| C38 | N36 | C37 | H4 | 179.9° | 180.0° |
| C38 | N36 | C32 | H5 | 13.4° | 34.2° |
| N41 | C38 | N36 | C32 | 0.5° | 0.1° |
| C38 | N41 | C47 | H3 | 179.3° | 179.9° |
| N36 | C32 | C31 | O35 | 79.5° | 98.5° |
| N36 | C32 | C31 | O33 | 126.2° | 118.9° |
| N36 | C32 | C31 | H5 | 118.7° | 122.2° |
| N36 | C32 | C31 | C30 | 158.0° | 142.8° |
| N36 | C32 | O33 | H5 | 120.4° | 122.2° |
| N36 | C32 | O33 | C29 | 160.9° | 159.3° |
| C32 | N36 | C37 | H4 | 1.2° | 0.6° |
| N36 | C32 | C31 | H6 | 42.1° | 24.3° |
| O4 | P6 | O9 | O10 | 114.7° | 120.0° |
| O4 | P6 | O9 | S8 | 124.5° | 120.0° |
| O4 | P6 | O10 | S8 | 120.4° | 120.0° |
| O4 | P6 | O10 | C4 | 157.6° | 175.0° |
| O4 | P6 | S8 | H15 | 123.2° | 60.0° |
| P6 | O4 | C2 | H16 | 173.6° | 60.0° |
| P6 | O4 | C2 | H17 | 53.2° | 60.0° |
| O9 | P6 | O10 | S8 | 123.7° | 120.0° |
| O9 | P6 | O10 | C4 | 86.5° | 55.0° |
| O9 | P6 | S8 | H15 | 0.0° | 180.0° |
| P6 | O10 | C4 | C28 | 91.7° | 180.0° |
| P6 | O10 | C4 | H13 | 28.3° | 60.0° |
| P6 | O10 | C4 | H14 | 148.4° | 60.0° |
| O10 | P6 | S8 | H15 | 119.0° | 60.0° |
| S8 | P6 | O10 | C4 | 37.2° | 65.0° |
| O35 | C31 | C32 | C30 | 122.5° | 118.7° |
| O35 | C31 | C32 | H6 | 121.7° | 122.8° |
| O35 | C31 | C30 | H6 | 123.3° | 122.8° |
| O35 | C31 | C32 | O33 | 154.3° | 142.6° |
| O35 | C31 | C30 | C29 | 137.3° | 118.6° |
| O35 | C31 | C30 | O34 | 16.0° | 0.0° |
| O35 | C31 | C32 | H5 | 39.2° | 23.7° |
| O35 | C31 | C30 | H8 | 106.4° | 122.7° |
| O10 | C4 | C28 | H13 | 120.0° | 120.0° |
| O10 | C4 | C28 | H14 | 120.0° | 120.0° |
| O10 | C4 | C28 | C29 | 58.0° | 180.0° |
| O10 | C4 | C28 | H11 | 62.1° | 60.0° |
| O10 | C4 | C28 | H12 | 178.1° | 59.9° |
| O10 | C4 | H13 | H14 | 120.1° | 120.0° |
| C32 | C31 | C30 | H6 | 115.9° | 118.6° |
| C31 | C32 | O33 | H5 | 114.3° | 119.0° |
| C31 | C32 | O33 | C29 | 35.6° | 40.5° |
| C32 | C31 | C30 | C29 | 16.5° | 0.0° |
| C32 | C31 | C30 | O34 | 104.7° | 118.7° |
| C32 | C31 | O35 | H7 | 180.0° | 180.0° |
| C32 | C31 | C30 | H8 | 132.8° | 118.6° |
| C30 | C31 | C32 | O33 | 31.8° | 24.0° |
| C31 | C30 | C29 | O33 | 3.9° | 24.0° |
| C31 | C30 | C29 | O34 | 122.2° | 118.6° |
| C31 | C30 | C29 | H8 | 116.2° | 118.7° |
| C31 | C30 | O34 | H8 | 121.8° | 122.7° |
| C31 | C30 | C29 | C28 | 125.9° | 142.8° |
| C30 | C31 | C32 | H5 | 83.3° | 95.0° |
| C30 | C31 | O35 | H7 | 63.6° | 65.4° |
| C31 | C30 | O34 | H9 | 180.0° | 61.5° |
| C31 | C30 | C29 | H10 | 114.0° | 94.8° |
| C32 | O33 | C29 | C30 | 24.8° | 40.5° |
| C32 | O33 | C29 | C28 | 148.4° | 159.3° |
| O33 | C32 | C31 | H6 | 84.1° | 94.6° |
| C32 | O33 | C29 | H10 | 92.3° | 78.4° |
| O33 | C29 | C28 | C4 | 29.1° | 66.4° |
| O33 | C29 | C30 | C28 | 122.0° | 118.8° |
| O33 | C29 | C30 | H10 | 117.9° | 118.8° |
| O33 | C29 | C30 | O34 | 126.2° | 142.6° |
| O33 | C29 | C28 | H10 | 120.0° | 122.2° |
| C29 | O33 | C32 | H5 | 78.7° | 78.5° |
| O33 | C29 | C30 | H8 | 112.3° | 94.7° |
| O33 | C29 | C28 | H11 | 149.2° | 173.6° |
| O33 | C29 | C28 | H12 | 90.9° | 53.6° |
| C4 | C28 | C29 | C30 | 90.9° | 178.2° |
| C4 | C28 | C29 | H11 | 120.1° | 120.0° |
| C4 | C28 | C29 | H12 | 120.1° | 120.1° |
| C4 | C28 | C29 | H10 | 149.1° | 55.8° |
| C4 | C28 | H11 | H12 | 119.7° | 120.0° |
| C28 | C4 | H13 | H14 | 120.1° | 120.0° |
| C29 | C30 | O34 | H8 | 120.8° | 122.6° |
| C30 | C29 | C28 | H10 | 120.0° | 122.4° |
| C29 | C30 | C31 | H6 | 99.3° | 118.6° |
| C29 | C30 | O34 | H9 | 62.6° | 176.1° |
| C30 | C29 | C28 | H11 | 29.2° | 58.2° |
| C30 | C29 | C28 | H12 | 149.1° | 61.8° |
| O34 | C30 | C29 | C28 | 111.8° | 98.6° |
| O34 | C30 | C31 | H6 | 139.4° | 122.8° |
| O34 | C30 | C29 | H10 | 8.2° | 23.8° |
| C28 | C29 | C30 | H8 | 9.7° | 24.1° |
| C29 | C28 | H11 | H12 | 119.7° | 120.0° |
| C29 | C28 | C4 | H13 | 178.0° | 60.0° |
| C29 | C28 | C4 | H14 | 61.9° | 60.0° |
| H5 | C32 | C31 | H6 | 160.8° | 146.5° |
| H6 | C31 | O35 | H7 | 59.0° | 57.3° |
| H6 | C31 | C30 | H8 | 16.9° | 0.1° |
| H8 | C30 | O34 | H9 | 58.2° | 61.2° |
| H8 | C30 | C29 | H10 | 129.8° | 146.4° |
| H10 | C29 | C28 | H11 | 90.8° | 64.2° |
| H10 | C29 | C28 | H12 | 29.0° | 175.9° |
| H11 | C28 | C4 | H13 | 57.9° | 180.0° |
| H11 | C28 | C4 | H14 | 178.0° | 60.0° |
| H12 | C28 | C4 | H13 | 62.0° | 60.1° |
| H12 | C28 | C4 | H14 | 58.1° | 179.9° |
| H16 | C2 | C1 | H18 | 118.7° | 65.0° |
| H17 | C2 | C1 | H18 | 120.9° | 174.9° |
| H18 | C1 | O1 | H19 | 60.6° | 180.0° |
| H18 | C1 | C3 | H20 | 74.4° | 65.1° |
| H18 | C1 | C3 | H21 | 45.0° | 175.0° |
| H23 | C5 | C6 | H25 | 42.1° | 174.3° |
| H24 | C5 | C6 | H25 | 77.6° | 65.7° |
| H25 | C6 | C7 | H26 | 109.2° | 123.8° |
| H26 | C7 | O15 | H27 | 56.7° | 57.4° |
| H26 | C7 | C8 | H28 | 30.4° | 21.4° |
| H28 | C8 | O17 | H29 | 58.0° | 62.1° |
| H28 | C8 | C9 | H30 | 159.4° | 160.3° |
