MS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OE1 | CD | sing | 1.34Å | 1.24Å | |
| OE1 | HE1 | sing | 0.97Å | 0.95Å | |
| CD | OE2 | doub | 1.21Å | 1.37Å | |
| CD | CG | sing | 1.51Å | 1.54Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CB | CA | sing | 1.53Å | 1.58Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CA | N | sing | 1.46Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| N | C17 | sing | 1.35Å | 1.35Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C17 | O17 | doub | 1.22Å | 1.26Å | |
| C17 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.57Å | |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| N10 | C42 | sing | 1.35Å | 1.33Å | |
| N10 | C9 | sing | 1.47Å | 1.52Å | |
| C42 | O42 | doub | 1.22Å | 1.25Å | |
| C42 | C2P | sing | 1.46Å | 1.53Å | |
| C2P | C3P | doub | 1.35Å | 1.39Å | |
| C2P | H2P | sing | 1.08Å | 1.10Å | |
| C3P | C4P | sing | 1.46Å | 1.45Å | |
| C3P | H3P | sing | 1.08Å | 1.10Å | |
| C4P | C5P | doub | 1.39Å | 1.42Å | Aromatic |
| C4P | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C5P | N7 | sing | 1.34Å | 1.42Å | Aromatic |
| C5P | C6 | sing | 1.47Å | 1.53Å | |
| N7 | C8 | doub | 1.30Å | 1.37Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C1 | sing | 1.46Å | 1.47Å | |
| C1 | O1 | sing | 1.44Å | 1.42Å | |
| C1 | C2 | sing | 1.55Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | C4 | sing | 1.44Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | O6 | sing | 1.43Å | 1.47Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| O6 | P | sing | 1.61Å | 1.61Å | |
| P | O9 | doub | 1.48Å | 1.61Å | |
| P | O8 | sing | 1.61Å | 1.61Å | |
| P | O7 | sing | 1.61Å | 1.61Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.55Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C6 | O62 | doub | 1.22Å | 1.21Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C9 | C6F | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C6F | N5F | doub | 1.31Å | 1.34Å | Aromatic |
| C6F | C7F | sing | 1.39Å | 1.44Å | Aromatic |
| N5F | C4A | sing | 1.33Å | 1.32Å | Aromatic |
| C4A | C8A | doub | 1.41Å | 1.47Å | Aromatic |
| C4A | C4F | sing | 1.47Å | 1.55Å | Aromatic |
| C8A | N1F | sing | 1.35Å | 1.46Å | Aromatic |
| C8A | C8F | sing | 1.40Å | 1.42Å | Aromatic |
| N1F | C2F | doub | 1.31Å | 1.31Å | Aromatic |
| C2F | N2F | sing | 1.37Å | 1.38Å | |
| C2F | N3F | sing | 1.36Å | 1.46Å | Aromatic |
| N2F | H2F1 | sing | 0.97Å | 1.02Å | |
| N2F | H2F2 | sing | 0.97Å | 1.02Å | |
| N3F | C4F | sing | 1.35Å | 1.38Å | Aromatic |
| N3F | H3F | sing | 0.97Å | 1.02Å | |
| C4F | O4F | doub | 1.22Å | 1.23Å | |
| C8F | C7F | doub | 1.37Å | 1.43Å | Aromatic |
| C8F | H8F | sing | 1.08Å | 1.10Å | |
| C7F | H7F | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OT | sing | 1.34Å | 1.38Å | |
| OT | HOT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD | OE1 | HE1 | 124.2° | 120.0° |
| OE1 | CD | OE2 | 124.2° | 120.0° |
| OE1 | CD | CG | 123.3° | 120.0° |
| OE2 | CD | CG | 112.5° | 120.0° |
| CD | CG | CB | 108.0° | 109.5° |
| CD | CG | HG1 | 112.7° | 109.5° |
| CD | CG | HG2 | 112.7° | 109.5° |
| CB | CG | HG1 | 112.8° | 109.5° |
| CB | CG | HG2 | 112.8° | 109.5° |
| CG | CB | CA | 123.2° | 109.5° |
| CG | CB | HB1 | 107.3° | 109.5° |
| CG | CB | HB2 | 107.3° | 109.5° |
| HG1 | CG | HG2 | 97.7° | 109.4° |
| CA | CB | HB1 | 107.3° | 109.5° |
| CA | CB | HB2 | 107.3° | 109.5° |
| CB | CA | N | 117.9° | 109.5° |
| CB | CA | C | 110.3° | 109.4° |
| CB | CA | HA | 103.5° | 109.5° |
| HB1 | CB | HB2 | 102.5° | 109.5° |
| N | CA | C | 111.7° | 109.5° |
| N | CA | HA | 101.7° | 109.5° |
| CA | N | C17 | 109.5° | 120.0° |
| CA | N | HN | 129.5° | 120.0° |
| C | CA | HA | 110.9° | 109.5° |
| CA | C | O | 124.4° | 120.0° |
| CA | C | OT | 111.8° | 120.0° |
| C17 | N | HN | 121.0° | 120.0° |
| N | C17 | O17 | 118.4° | 120.0° |
| N | C17 | C14 | 121.3° | 120.0° |
| O17 | C17 | C14 | 120.2° | 120.0° |
| C17 | C14 | C13 | 124.6° | 120.1° |
| C17 | C14 | C15 | 118.6° | 120.1° |
| C13 | C14 | C15 | 116.8° | 119.9° |
| C14 | C13 | C12 | 121.8° | 119.9° |
| C14 | C13 | H13 | 118.9° | 120.0° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C12 | C13 | H13 | 119.3° | 120.1° |
| C13 | C12 | C11 | 123.5° | 120.1° |
| C13 | C12 | H12 | 117.7° | 120.0° |
| C11 | C12 | H12 | 118.8° | 119.9° |
| C12 | C11 | C16 | 113.4° | 120.1° |
| C12 | C11 | N10 | 121.1° | 119.9° |
| C16 | C11 | N10 | 125.5° | 119.9° |
| C11 | C16 | C15 | 123.8° | 120.1° |
| C11 | C16 | H16 | 119.4° | 120.0° |
| C11 | N10 | C42 | 126.5° | 120.0° |
| C11 | N10 | C9 | 117.6° | 120.0° |
| C15 | C16 | H16 | 116.8° | 119.9° |
| C16 | C15 | H15 | 118.8° | 120.1° |
| C42 | N10 | C9 | 115.8° | 120.0° |
| N10 | C42 | O42 | 126.8° | 120.0° |
| N10 | C42 | C2P | 120.8° | 120.0° |
| N10 | C9 | C6F | 118.3° | 109.5° |
| N10 | C9 | H91 | 109.1° | 109.5° |
| N10 | C9 | H92 | 109.0° | 109.4° |
| O42 | C42 | C2P | 112.2° | 120.0° |
| C42 | C2P | C3P | 151.6° | 120.0° |
| C42 | C2P | H2P | 114.4° | 120.0° |
| C3P | C2P | H2P | 94.1° | 120.0° |
| C2P | C3P | C4P | 147.4° | 120.0° |
| C2P | C3P | H3P | 102.5° | 120.0° |
| C4P | C3P | H3P | 110.1° | 120.0° |
| C3P | C4P | C5P | 124.6° | 126.9° |
| C3P | C4P | N9 | 111.6° | 127.0° |
| C5P | C4P | N9 | 113.3° | 106.0° |
| C4P | C5P | N7 | 107.6° | 107.1° |
| C4P | C5P | C6 | 128.3° | 126.4° |
| C4P | N9 | C8 | 100.3° | 107.5° |
| C4P | N9 | C1 | 125.0° | 126.2° |
| N7 | C5P | C6 | 124.1° | 126.4° |
| C5P | N7 | C8 | 100.1° | 109.5° |
| C5P | C6 | O62 | 121.9° | 120.0° |
| C5P | C6 | N1 | 121.5° | 120.0° |
| N7 | C8 | N9 | 118.7° | 109.8° |
| N7 | C8 | H8 | 119.8° | 125.1° |
| N9 | C8 | H8 | 121.5° | 125.1° |
| C8 | N9 | C1 | 134.7° | 126.3° |
| N9 | C1 | O1 | 104.7° | 110.4° |
| N9 | C1 | C2 | 104.5° | 110.3° |
| N9 | C1 | H1 | 120.3° | 110.4° |
| O1 | C1 | C2 | 120.8° | 104.9° |
| O1 | C1 | H1 | 103.7° | 110.4° |
| C1 | O1 | C4 | 100.4° | 105.3° |
| C2 | C1 | H1 | 104.0° | 110.3° |
| C1 | C2 | C3 | 95.2° | 104.0° |
| C1 | C2 | O2 | 110.0° | 110.8° |
| C1 | C2 | H2 | 122.5° | 110.4° |
| O1 | C4 | C5 | 112.1° | 110.4° |
| O1 | C4 | C3 | 110.0° | 104.8° |
| O1 | C4 | H4 | 105.6° | 110.4° |
| C5 | C4 | C3 | 103.6° | 110.5° |
| C5 | C4 | H4 | 111.9° | 110.3° |
| C4 | C5 | O6 | 106.2° | 109.5° |
| C4 | C5 | H51 | 113.4° | 109.4° |
| C4 | C5 | H52 | 113.4° | 109.5° |
| C3 | C4 | H4 | 113.8° | 110.3° |
| C4 | C3 | O3 | 110.3° | 110.5° |
| C4 | C3 | C2 | 107.2° | 104.1° |
| C4 | C3 | H3 | 110.2° | 110.5° |
| O6 | C5 | H51 | 113.5° | 109.5° |
| O6 | C5 | H52 | 113.5° | 109.5° |
| C5 | O6 | P | 123.2° | 106.8° |
| H51 | C5 | H52 | 97.1° | 109.5° |
| O6 | P | O9 | 108.4° | 109.5° |
| O6 | P | O8 | 109.8° | 109.5° |
| O6 | P | O7 | 108.8° | 109.4° |
| O9 | P | O8 | 109.9° | 109.5° |
| O9 | P | O7 | 109.4° | 109.4° |
| O8 | P | O7 | 110.5° | 109.5° |
| P | O8 | HO8 | 109.8° | 106.8° |
| P | O7 | HO7 | 108.8° | 106.8° |
| O3 | C3 | C2 | 108.9° | 110.5° |
| O3 | C3 | H3 | 108.5° | 110.4° |
| C3 | O3 | HO3 | 110.4° | 106.8° |
| C2 | C3 | H3 | 111.7° | 110.6° |
| C3 | C2 | O2 | 120.6° | 110.5° |
| C3 | C2 | H2 | 112.4° | 110.5° |
| O2 | C2 | H2 | 98.0° | 110.4° |
| C2 | O2 | HO2 | 110.1° | 106.8° |
| O62 | C6 | N1 | 116.6° | 120.0° |
| C6 | N1 | HN11 | 116.6° | 120.0° |
| C6 | N1 | HN12 | 121.4° | 120.0° |
| HN11 | N1 | HN12 | 122.0° | 120.0° |
| C6F | C9 | H91 | 109.0° | 109.5° |
| C6F | C9 | H92 | 109.0° | 109.4° |
| C9 | C6F | N5F | 117.7° | 119.3° |
| C9 | C6F | C7F | 120.7° | 119.3° |
| H91 | C9 | H92 | 101.0° | 109.5° |
| N5F | C6F | C7F | 121.6° | 121.5° |
| C6F | N5F | C4A | 122.0° | 121.2° |
| C6F | C7F | C8F | 118.2° | 119.9° |
| C6F | C7F | H7F | 121.3° | 120.0° |
| N5F | C4A | C8A | 121.3° | 120.4° |
| N5F | C4A | C4F | 122.6° | 121.7° |
| C8A | C4A | C4F | 116.1° | 117.9° |
| C4A | C8A | N1F | 120.3° | 119.4° |
| C4A | C8A | C8F | 117.8° | 118.8° |
| C4A | C4F | N3F | 117.4° | 117.6° |
| C4A | C4F | O4F | 125.0° | 121.2° |
| N1F | C8A | C8F | 121.9° | 121.8° |
| C8A | N1F | C2F | 121.6° | 121.6° |
| C8A | C8F | C7F | 119.0° | 118.1° |
| C8A | C8F | H8F | 120.1° | 121.0° |
| N1F | C2F | N2F | 119.5° | 118.5° |
| N1F | C2F | N3F | 121.6° | 122.9° |
| N2F | C2F | N3F | 118.9° | 118.6° |
| C2F | N2F | H2F1 | 119.5° | 120.0° |
| C2F | N2F | H2F2 | 108.6° | 119.9° |
| C2F | N3F | C4F | 122.9° | 120.6° |
| C2F | N3F | H3F | 121.7° | 119.6° |
| H2F1 | N2F | H2F2 | 108.6° | 120.1° |
| C4F | N3F | H3F | 115.4° | 119.7° |
| N3F | C4F | O4F | 117.6° | 121.2° |
| C7F | C8F | H8F | 120.9° | 120.9° |
| C8F | C7F | H7F | 120.5° | 120.0° |
| O | C | OT | 123.8° | 120.0° |
| C | OT | HOT | 111.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | CD | OE2 | CG | 178.9° | 179.9° |
| OE1 | CD | CG | CB | 165.5° | 180.0° |
| OE1 | CD | CG | HG1 | 69.2° | 59.9° |
| OE1 | CD | CG | HG2 | 40.3° | 60.0° |
| HE1 | OE1 | CD | OE2 | 180.0° | 0.0° |
| HE1 | OE1 | CD | CG | 1.2° | 180.0° |
| OE2 | CD | CG | CB | 13.3° | 0.0° |
| OE2 | CD | CG | HG1 | 111.9° | 120.0° |
| OE2 | CD | CG | HG2 | 138.6° | 120.1° |
| CD | CG | CB | HG1 | 125.3° | 120.0° |
| CD | CG | CB | HG2 | 125.3° | 120.0° |
| CD | CG | HG1 | HG2 | 118.7° | 119.9° |
| CD | CG | CB | CA | 178.5° | 180.0° |
| CD | CG | CB | HB1 | 53.3° | 60.0° |
| CD | CG | CB | HB2 | 56.2° | 60.0° |
| CB | CG | HG1 | HG2 | 118.7° | 120.0° |
| CG | CB | CA | HB1 | 125.2° | 120.0° |
| CG | CB | CA | HB2 | 125.2° | 120.0° |
| CG | CB | HB1 | HB2 | 112.8° | 120.0° |
| CG | CB | CA | N | 4.2° | 60.0° |
| CG | CB | CA | C | 134.2° | 180.0° |
| CG | CB | CA | HA | 107.1° | 60.0° |
| HG1 | CG | CB | CA | 56.2° | 60.0° |
| HG1 | CG | CB | HB1 | 178.6° | 180.0° |
| HG1 | CG | CB | HB2 | 69.0° | 60.0° |
| HG2 | CG | CB | CA | 53.3° | 60.0° |
| HG2 | CG | CB | HB1 | 72.0° | 60.0° |
| HG2 | CG | CB | HB2 | 178.5° | 180.0° |
| CA | CB | HB1 | HB2 | 112.9° | 120.0° |
| CB | CA | N | C | 129.4° | 120.0° |
| CB | CA | N | HA | 112.3° | 120.0° |
| CB | CA | C | HA | 114.0° | 120.0° |
| CB | CA | N | C17 | 109.6° | 150.0° |
| CB | CA | N | HN | 70.4° | 30.0° |
| CB | CA | C | O | 118.5° | 90.0° |
| CB | CA | C | OT | 61.7° | 90.0° |
| HB1 | CB | CA | N | 129.4° | 60.0° |
| HB1 | CB | CA | C | 100.5° | 60.0° |
| HB1 | CB | CA | HA | 18.1° | 180.0° |
| HB2 | CB | CA | N | 121.0° | 180.0° |
| HB2 | CB | CA | C | 9.0° | 60.0° |
| HB2 | CB | CA | HA | 127.7° | 60.0° |
| N | CA | C | HA | 112.7° | 120.0° |
| CA | N | C17 | HN | 180.0° | 180.0° |
| CA | N | C17 | O17 | 4.7° | 0.0° |
| CA | N | C17 | C14 | 172.7° | 180.0° |
| N | CA | C | O | 14.7° | 150.0° |
| N | CA | C | OT | 165.1° | 30.0° |
| C | CA | N | C17 | 121.1° | 90.0° |
| C | CA | N | HN | 59.0° | 90.0° |
| CA | C | O | OT | 179.8° | 180.0° |
| CA | C | OT | HOT | 180.0° | 180.0° |
| HA | CA | N | C17 | 2.7° | 30.0° |
| HA | CA | N | HN | 177.3° | 150.0° |
| HA | CA | C | O | 127.5° | 30.0° |
| HA | CA | C | OT | 52.4° | 150.0° |
| N | C17 | O17 | C14 | 177.4° | 180.0° |
| N | C17 | C14 | C13 | 177.7° | 180.0° |
| N | C17 | C14 | C15 | 0.2° | 0.0° |
| HN | N | C17 | O17 | 175.3° | 180.0° |
| HN | N | C17 | C14 | 7.3° | 0.0° |
| O17 | C17 | C14 | C13 | 0.4° | 0.0° |
| O17 | C17 | C14 | C15 | 177.5° | 180.0° |
| C17 | C14 | C13 | C15 | 177.9° | 179.9° |
| C17 | C14 | C13 | C12 | 176.9° | 179.9° |
| C17 | C14 | C13 | H13 | 3.1° | 0.0° |
| C17 | C14 | C15 | C16 | 178.0° | 179.8° |
| C17 | C14 | C15 | H15 | 2.1° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.0° | 0.0° |
| C14 | C13 | C12 | H12 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.0° |
| C15 | C14 | C13 | H13 | 179.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.9° | 0.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.0° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.3° |
| C13 | C12 | C11 | N10 | 179.7° | 180.0° |
| H13 | C13 | C12 | C11 | 179.0° | 179.9° |
| H13 | C13 | C12 | H12 | 1.0° | 0.1° |
| C12 | C11 | C16 | N10 | 179.7° | 179.7° |
| C12 | C11 | C16 | C15 | 0.9° | 0.6° |
| C12 | C11 | C16 | H16 | 179.0° | 179.9° |
| C12 | C11 | N10 | C42 | 54.9° | 8.2° |
| C12 | C11 | N10 | C9 | 127.8° | 171.8° |
| H12 | C12 | C11 | C16 | 180.0° | 179.7° |
| H12 | C12 | C11 | N10 | 0.3° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 179.1° | 179.7° |
| C16 | C11 | N10 | C42 | 124.8° | 172.1° |
| C16 | C11 | N10 | C9 | 52.5° | 7.9° |
| N10 | C11 | C16 | C15 | 178.8° | 179.8° |
| N10 | C11 | C16 | H16 | 1.3° | 0.3° |
| C11 | N10 | C42 | C9 | 177.3° | 180.0° |
| C11 | N10 | C42 | O42 | 170.1° | 6.7° |
| C11 | N10 | C42 | C2P | 6.2° | 173.3° |
| C11 | N10 | C9 | C6F | 43.8° | 94.4° |
| C11 | N10 | C9 | H91 | 81.4° | 25.7° |
| C11 | N10 | C9 | H92 | 169.1° | 145.7° |
| H16 | C16 | C15 | H15 | 0.9° | 0.2° |
| N10 | C42 | O42 | C2P | 176.5° | 180.0° |
| N10 | C42 | C2P | C3P | 125.0° | 175.0° |
| N10 | C42 | C2P | H2P | 55.0° | 5.0° |
| C42 | N10 | C9 | C6F | 133.7° | 85.6° |
| C42 | N10 | C9 | H91 | 101.0° | 154.3° |
| C42 | N10 | C9 | H92 | 8.5° | 34.3° |
| C9 | N10 | C42 | O42 | 7.2° | 173.3° |
| C9 | N10 | C42 | C2P | 176.5° | 6.7° |
| N10 | C9 | C6F | H91 | 125.3° | 120.0° |
| N10 | C9 | C6F | H92 | 125.3° | 119.9° |
| N10 | C9 | H91 | H92 | 114.8° | 120.0° |
| N10 | C9 | C6F | N5F | 73.3° | 4.6° |
| N10 | C9 | C6F | C7F | 106.8° | 175.1° |
| O42 | C42 | C2P | C3P | 58.2° | 5.0° |
| O42 | C42 | C2P | H2P | 121.7° | 175.0° |
| C42 | C2P | C3P | H2P | 180.0° | 180.0° |
| C42 | C2P | C3P | C4P | 176.1° | 175.0° |
| C42 | C2P | C3P | H3P | 3.9° | 4.9° |
| C2P | C3P | C4P | H3P | 180.0° | 180.0° |
| C2P | C3P | C4P | C5P | 9.4° | 56.3° |
| C2P | C3P | C4P | N9 | 151.7° | 124.2° |
| H2P | C2P | C3P | C4P | 3.9° | 5.0° |
| H2P | C2P | C3P | H3P | 176.1° | 175.1° |
| C3P | C4P | C5P | N9 | 141.7° | 179.6° |
| C3P | C4P | C5P | N7 | 143.9° | 180.0° |
| C3P | C4P | C5P | C6 | 36.3° | 0.2° |
| C3P | C4P | N9 | C8 | 149.0° | 179.9° |
| C3P | C4P | N9 | C1 | 33.5° | 0.3° |
| H3P | C3P | C4P | C5P | 170.6° | 123.7° |
| H3P | C3P | C4P | N9 | 28.3° | 55.8° |
| C4P | C5P | N7 | C6 | 179.8° | 179.7° |
| C4P | C5P | N7 | C8 | 0.8° | 0.3° |
| C5P | C4P | N9 | C8 | 2.3° | 0.5° |
| C5P | C4P | N9 | C1 | 179.7° | 179.9° |
| C4P | C5P | C6 | O62 | 22.1° | 5.4° |
| C4P | C5P | C6 | N1 | 157.3° | 174.7° |
| N9 | C4P | C5P | N7 | 2.1° | 0.4° |
| N9 | C4P | C5P | C6 | 178.1° | 179.8° |
| C4P | N9 | C8 | N7 | 1.9° | 0.3° |
| C4P | N9 | C8 | C1 | 177.1° | 179.6° |
| C4P | N9 | C8 | H8 | 178.1° | 179.8° |
| C4P | N9 | C1 | O1 | 108.5° | 152.6° |
| C4P | N9 | C1 | C2 | 123.5° | 91.9° |
| C4P | N9 | C1 | H1 | 7.4° | 30.3° |
| C5P | N7 | C8 | N9 | 0.7° | 0.0° |
| C5P | N7 | C8 | H8 | 179.3° | 179.9° |
| N7 | C5P | C6 | O62 | 157.7° | 175.0° |
| N7 | C5P | C6 | N1 | 22.9° | 5.0° |
| C6 | C5P | N7 | C8 | 179.4° | 180.0° |
| C5P | C6 | O62 | N1 | 179.4° | 180.0° |
| C5P | C6 | N1 | HN11 | 0.6° | 180.0° |
| C5P | C6 | N1 | HN12 | 180.0° | 0.3° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C1 | 178.9° | 179.9° |
| C8 | N9 | C1 | O1 | 67.9° | 26.9° |
| C8 | N9 | C1 | C2 | 60.1° | 88.6° |
| C8 | N9 | C1 | H1 | 176.2° | 149.3° |
| H8 | C8 | N9 | C1 | 1.0° | 0.2° |
| N9 | C1 | O1 | C2 | 117.3° | 118.8° |
| N9 | C1 | O1 | H1 | 126.9° | 122.3° |
| N9 | C1 | C2 | H1 | 126.9° | 122.2° |
| N9 | C1 | O1 | C4 | 109.6° | 159.3° |
| N9 | C1 | C2 | C3 | 96.6° | 142.7° |
| N9 | C1 | C2 | O2 | 138.2° | 98.5° |
| N9 | C1 | C2 | H2 | 24.1° | 24.1° |
| O1 | C1 | C2 | H1 | 115.6° | 118.9° |
| C1 | O1 | C4 | C5 | 124.4° | 159.5° |
| C1 | O1 | C4 | C3 | 9.7° | 40.5° |
| C1 | O1 | C4 | H4 | 113.5° | 78.3° |
| O1 | C1 | C2 | C3 | 20.8° | 23.9° |
| O1 | C1 | C2 | O2 | 104.4° | 142.6° |
| O1 | C1 | C2 | H2 | 141.5° | 94.7° |
| C2 | C1 | O1 | C4 | 7.7° | 40.4° |
| C1 | C2 | C3 | C4 | 23.6° | 0.1° |
| C1 | C2 | C3 | O3 | 142.9° | 118.8° |
| C1 | C2 | C3 | O2 | 116.9° | 118.9° |
| C1 | C2 | C3 | H2 | 128.3° | 118.5° |
| C1 | C2 | C3 | H3 | 97.2° | 118.6° |
| C1 | C2 | O2 | H2 | 129.0° | 122.6° |
| C1 | C2 | O2 | HO2 | 180.0° | 176.2° |
| H1 | C1 | O1 | C4 | 123.5° | 78.4° |
| H1 | C1 | C2 | C3 | 136.4° | 95.1° |
| H1 | C1 | C2 | O2 | 11.2° | 23.7° |
| H1 | C1 | C2 | H2 | 102.9° | 146.4° |
| O1 | C4 | C5 | C3 | 118.6° | 115.5° |
| O1 | C4 | C5 | H4 | 118.4° | 122.2° |
| O1 | C4 | C3 | H4 | 118.3° | 118.8° |
| O1 | C4 | C5 | O6 | 113.9° | 61.4° |
| O1 | C4 | C5 | H51 | 11.4° | 178.6° |
| O1 | C4 | C5 | H52 | 120.8° | 58.6° |
| O1 | C4 | C3 | O3 | 141.8° | 142.7° |
| O1 | C4 | C3 | C2 | 23.4° | 24.0° |
| O1 | C4 | C3 | H3 | 98.3° | 94.7° |
| C5 | C4 | C3 | H4 | 121.7° | 122.3° |
| C4 | C5 | O6 | H51 | 125.2° | 120.0° |
| C4 | C5 | O6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 119.3° | 120.0° |
| C4 | C5 | O6 | P | 167.0° | 180.0° |
| C5 | C4 | C3 | O3 | 98.2° | 98.3° |
| C5 | C4 | C3 | C2 | 143.4° | 143.0° |
| C5 | C4 | C3 | H3 | 21.6° | 24.2° |
| C3 | C4 | C5 | O6 | 4.7° | 176.9° |
| C3 | C4 | C5 | H51 | 130.0° | 63.1° |
| C3 | C4 | C5 | H52 | 120.6° | 56.9° |
| C4 | C3 | O3 | C2 | 117.3° | 114.7° |
| C4 | C3 | O3 | H3 | 120.9° | 122.6° |
| C4 | C3 | C2 | H3 | 120.8° | 118.7° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O2 | 93.3° | 118.8° |
| C4 | C3 | C2 | H2 | 151.9° | 118.6° |
| H4 | C4 | C5 | O6 | 127.7° | 60.8° |
| H4 | C4 | C5 | H51 | 107.0° | 59.2° |
| H4 | C4 | C5 | H52 | 2.4° | 179.2° |
| H4 | C4 | C3 | O3 | 23.5° | 23.9° |
| H4 | C4 | C3 | C2 | 94.9° | 94.8° |
| H4 | C4 | C3 | H3 | 143.4° | 146.5° |
| O6 | C5 | H51 | H52 | 119.4° | 120.0° |
| C5 | O6 | P | O9 | 22.9° | 60.0° |
| C5 | O6 | P | O8 | 97.2° | 180.0° |
| C5 | O6 | P | O7 | 141.8° | 60.0° |
| H51 | C5 | O6 | P | 67.7° | 60.1° |
| H52 | C5 | O6 | P | 41.8° | 60.0° |
| O6 | P | O9 | O8 | 120.0° | 120.1° |
| O6 | P | O9 | O7 | 118.5° | 120.0° |
| O6 | P | O8 | O7 | 120.0° | 120.0° |
| O6 | P | O8 | HO8 | 180.0° | 180.0° |
| O6 | P | O7 | HO7 | 180.0° | 60.1° |
| O9 | P | O8 | O7 | 120.9° | 119.9° |
| O9 | P | O8 | HO8 | 60.9° | 59.9° |
| O9 | P | O7 | HO7 | 61.8° | 179.9° |
| O8 | P | O7 | HO7 | 59.4° | 60.0° |
| O7 | P | O8 | HO8 | 60.0° | 60.0° |
| O3 | C3 | C2 | H3 | 119.8° | 122.6° |
| O3 | C3 | C2 | O2 | 26.0° | 0.1° |
| O3 | C3 | C2 | H2 | 88.7° | 122.7° |
| C2 | C3 | O3 | HO3 | 62.6° | 65.4° |
| C3 | C2 | O2 | H2 | 122.0° | 122.7° |
| C3 | C2 | O2 | HO2 | 70.9° | 61.5° |
| H3 | C3 | O3 | HO3 | 59.1° | 57.4° |
| H3 | C3 | C2 | O2 | 145.9° | 122.5° |
| H3 | C3 | C2 | H2 | 31.1° | 0.1° |
| H2 | C2 | O2 | HO2 | 51.0° | 61.2° |
| O62 | C6 | N1 | HN11 | 180.0° | 0.0° |
| O62 | C6 | N1 | HN12 | 0.6° | 179.7° |
| C6 | N1 | HN11 | HN12 | 179.5° | 179.6° |
| C6F | C9 | H91 | H92 | 114.7° | 120.0° |
| C9 | C6F | N5F | C7F | 179.8° | 179.7° |
| C9 | C6F | N5F | C4A | 178.6° | 179.8° |
| C9 | C6F | C7F | C8F | 179.7° | 180.0° |
| C9 | C6F | C7F | H7F | 0.3° | 0.1° |
| H91 | C9 | C6F | N5F | 161.4° | 124.7° |
| H91 | C9 | C6F | C7F | 18.5° | 55.0° |
| H92 | C9 | C6F | N5F | 52.0° | 115.3° |
| H92 | C9 | C6F | C7F | 127.9° | 65.0° |
| C6F | N5F | C4A | C8A | 1.1° | 0.5° |
| C6F | N5F | C4A | C4F | 179.2° | 179.7° |
| N5F | C6F | C7F | C8F | 0.1° | 0.2° |
| N5F | C6F | C7F | H7F | 179.9° | 179.8° |
| C7F | C6F | N5F | C4A | 1.2° | 0.5° |
| C6F | C7F | C8F | C8A | 1.0° | 0.0° |
| C6F | C7F | C8F | H7F | 180.0° | 180.0° |
| C6F | C7F | C8F | H8F | 179.0° | 180.0° |
| N5F | C4A | C8A | C4F | 179.8° | 179.8° |
| N5F | C4A | C8A | N1F | 180.0° | 179.8° |
| N5F | C4A | C8A | C8F | 0.1° | 0.3° |
| N5F | C4A | C4F | N3F | 179.9° | 179.8° |
| N5F | C4A | C4F | O4F | 0.2° | 0.2° |
| C4A | C8A | N1F | C8F | 179.8° | 180.0° |
| C4A | C8A | N1F | C2F | 0.0° | 0.0° |
| C8A | C4A | C4F | N3F | 0.1° | 0.0° |
| C8A | C4A | C4F | O4F | 179.6° | 180.0° |
| C4A | C8A | C8F | C7F | 1.1° | 0.0° |
| C4A | C8A | C8F | H8F | 178.9° | 180.0° |
| C4F | C4A | C8A | N1F | 0.2° | 0.0° |
| C4F | C4A | C8A | C8F | 179.7° | 180.0° |
| C4A | C4F | N3F | C2F | 0.1° | 0.0° |
| C4A | C4F | N3F | O4F | 179.7° | 180.0° |
| C4A | C4F | N3F | H3F | 180.0° | 180.0° |
| C8A | N1F | C2F | N2F | 179.9° | 180.0° |
| C8A | N1F | C2F | N3F | 0.2° | 0.1° |
| N1F | C8A | C8F | C7F | 179.1° | 180.0° |
| N1F | C8A | C8F | H8F | 0.9° | 0.0° |
| C8F | C8A | N1F | C2F | 179.8° | 179.9° |
| C8A | C8F | C7F | H8F | 180.0° | 180.0° |
| C8A | C8F | C7F | H7F | 179.0° | 180.0° |
| N1F | C2F | N2F | N3F | 179.7° | 180.0° |
| N1F | C2F | N2F | H2F1 | 179.9° | 0.0° |
| N1F | C2F | N2F | H2F2 | 54.8° | 180.0° |
| N1F | C2F | N3F | C4F | 0.3° | 0.1° |
| N1F | C2F | N3F | H3F | 179.8° | 180.0° |
| C2F | N2F | H2F1 | H2F2 | 125.2° | 179.9° |
| N2F | C2F | N3F | C4F | 180.0° | 179.9° |
| N2F | C2F | N3F | H3F | 0.1° | 0.0° |
| N3F | C2F | N2F | H2F1 | 0.3° | 179.9° |
| N3F | C2F | N2F | H2F2 | 125.5° | 0.0° |
| C2F | N3F | C4F | H3F | 179.9° | 179.9° |
| C2F | N3F | C4F | O4F | 179.9° | 180.0° |
| H3F | N3F | C4F | O4F | 0.2° | 0.0° |
| H8F | C8F | C7F | H7F | 1.0° | 0.0° |
| O | C | OT | HOT | 0.2° | 0.0° |
