SPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1A | C2A | doub | 1.32Å | 1.39Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.40Å | Aromatic |
| C2A | N3A | sing | 1.32Å | 1.33Å | Aromatic |
| C2A | H3 | sing | 1.08Å | 1.10Å | |
| N3A | C4A | doub | 1.33Å | 1.41Å | Aromatic |
| C4A | C5A | sing | 1.41Å | 1.40Å | Aromatic |
| C4A | N9A | sing | 1.37Å | 1.42Å | Aromatic |
| C5A | C6A | doub | 1.41Å | 1.44Å | Aromatic |
| C5A | N7A | sing | 1.35Å | 1.40Å | Aromatic |
| C6A | N6A | sing | 1.38Å | 1.36Å | |
| N6A | HN61 | sing | 0.97Å | 1.02Å | |
| N6A | HN62 | sing | 0.97Å | 1.02Å | |
| N7A | C8A | doub | 1.30Å | 1.36Å | Aromatic |
| C8A | N9A | sing | 1.36Å | 1.39Å | Aromatic |
| C8A | H2 | sing | 1.08Å | 1.10Å | |
| N9A | C1B | sing | 1.47Å | 1.47Å | |
| C1B | C2B | sing | 1.55Å | 1.48Å | |
| C1B | O4B | sing | 1.44Å | 1.50Å | |
| C1B | H1' | sing | 1.09Å | 1.12Å | |
| C2B | O2B | sing | 1.43Å | 1.37Å | |
| C2B | C3B | sing | 1.55Å | 1.56Å | |
| C2B | H2' | sing | 1.09Å | 1.11Å | |
| O2B | H1 | sing | 0.97Å | 0.95Å | |
| C3B | O3B | sing | 1.43Å | 1.57Å | |
| C3B | C4B | sing | 1.54Å | 1.60Å | |
| C3B | H3' | sing | 1.09Å | 1.11Å | |
| O3B | P3B | sing | 1.61Å | 1.66Å | |
| P3B | O7A | sing | 1.61Å | 1.48Å | |
| P3B | O8A | doub | 1.61Å | 1.48Å | |
| P3B | O9A | sing | 1.48Å | 1.60Å | |
| O7A | HO7 | sing | 0.97Å | 0.95Å | |
| O9A | HO9 | sing | 10.81Å | 0.95Å | |
| C4B | O4B | sing | 1.44Å | 1.50Å | |
| C4B | C5B | sing | 1.53Å | 1.56Å | |
| C4B | H4' | sing | 1.09Å | 1.12Å | |
| C5B | O5B | sing | 1.43Å | 1.49Å | |
| C5B | H5'1 | sing | 1.09Å | 1.12Å | |
| C5B | H5'2 | sing | 1.09Å | 1.11Å | |
| O5B | P1A | sing | 1.61Å | 1.59Å | |
| P1A | O1A | sing | 1.61Å | 1.49Å | |
| P1A | O2A | doub | 1.48Å | 1.52Å | |
| P1A | O3A | sing | 1.61Å | 1.61Å | |
| O1A | HO1 | sing | 0.97Å | 0.95Å | |
| O3A | P2A | sing | 1.61Å | 1.61Å | |
| P2A | O4A | sing | 1.61Å | 1.46Å | |
| P2A | O5A | doub | 1.48Å | 1.50Å | |
| P2A | O6A | sing | 1.61Å | 1.50Å | |
| O4A | HO4 | sing | 0.97Å | 0.95Å | |
| O6A | CCP | sing | 1.43Å | 1.46Å | |
| CBP | CCP | sing | 1.53Å | 1.54Å | |
| CBP | CDP | sing | 1.53Å | 1.54Å | |
| CBP | CEP | sing | 1.53Å | 1.56Å | |
| CBP | CAP | sing | 1.53Å | 1.72Å | |
| CCP | CAP | sing | 1.53Å | 2.04Å | |
| CCP | H12 | sing | 1.09Å | 1.12Å | |
| CDP | H11 | sing | 1.09Å | 1.12Å | |
| CDP | H12X | sing | 1.09Å | 1.11Å | |
| CDP | H13 | sing | 1.09Å | 1.11Å | |
| CEP | H141 | sing | 1.09Å | 1.11Å | |
| CEP | H142 | sing | 1.09Å | 1.11Å | |
| CEP | H143 | sing | 1.09Å | 1.12Å | |
| CAP | OAP | sing | 1.43Å | 1.49Å | |
| CAP | C9P | sing | 1.51Å | 1.60Å | |
| OAP | H10 | sing | 0.97Å | 0.95Å | |
| C9P | O9P | doub | 1.21Å | 1.27Å | |
| C9P | N8P | sing | 1.35Å | 1.35Å | |
| N8P | C7P | sing | 1.47Å | 1.55Å | |
| N8P | HN8 | sing | 0.97Å | 1.02Å | |
| C7P | C6P | sing | 1.53Å | 1.52Å | |
| C7P | H71 | sing | 1.09Å | 1.11Å | |
| C7P | H72 | sing | 1.09Å | 1.11Å | |
| C6P | C5P | sing | 1.51Å | 1.51Å | |
| C6P | H61 | sing | 1.09Å | 1.12Å | |
| C6P | H62 | sing | 1.09Å | 1.12Å | |
| C5P | O5P | doub | 1.21Å | 1.23Å | |
| C5P | N4P | sing | 1.35Å | 1.35Å | |
| N4P | C3P | sing | 1.47Å | 1.54Å | |
| N4P | HN4 | sing | 0.97Å | 1.02Å | |
| C3P | C2P | sing | 1.53Å | 1.56Å | |
| C3P | H31 | sing | 1.09Å | 1.12Å | |
| C3P | H32 | sing | 1.09Å | 1.11Å | |
| C2P | S1P | sing | 1.81Å | 1.79Å | |
| C2P | H21 | sing | 1.09Å | 1.11Å | |
| C2P | H22 | sing | 1.09Å | 1.11Å | |
| S1P | C9 | sing | 1.76Å | 1.78Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | O12 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | O11 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O13 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | doub | 1.35Å | 1.36Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.46Å | 1.49Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| O11 | C11 | sing | 1.43Å | 1.38Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| O12 | H6 | sing | 0.97Å | 0.95Å | |
| O13 | C13 | sing | 1.43Å | 1.40Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | N1A | C6A | 121.0° | 121.2° |
| N1A | C2A | N3A | 127.8° | 122.4° |
| N1A | C2A | H3 | 118.7° | 118.8° |
| N1A | C6A | C5A | 115.7° | 118.5° |
| N1A | C6A | N6A | 121.0° | 120.8° |
| N3A | C2A | H3 | 113.5° | 118.8° |
| C2A | N3A | C4A | 110.3° | 120.6° |
| N3A | C4A | C5A | 128.4° | 119.1° |
| N3A | C4A | N9A | 125.3° | 134.9° |
| C5A | C4A | N9A | 106.3° | 106.0° |
| C4A | C5A | C6A | 116.8° | 118.2° |
| C4A | C5A | N7A | 112.2° | 107.1° |
| C4A | N9A | C8A | 104.0° | 107.5° |
| C4A | N9A | C1B | 126.0° | 126.3° |
| C6A | C5A | N7A | 131.0° | 134.7° |
| C5A | C6A | N6A | 123.3° | 120.7° |
| C5A | N7A | C8A | 102.2° | 109.5° |
| C6A | N6A | HN61 | 108.1° | 120.1° |
| C6A | N6A | HN62 | 121.0° | 119.9° |
| HN61 | N6A | HN62 | 108.1° | 120.0° |
| N7A | C8A | N9A | 115.2° | 109.9° |
| N7A | C8A | H2 | 121.3° | 125.0° |
| N9A | C8A | H2 | 123.5° | 125.1° |
| C8A | N9A | C1B | 130.0° | 126.3° |
| N9A | C1B | C2B | 133.0° | 110.7° |
| N9A | C1B | O4B | 104.7° | 110.6° |
| N9A | C1B | H1' | 95.2° | 110.6° |
| C2B | C1B | O4B | 108.1° | 103.5° |
| C2B | C1B | H1' | 90.5° | 110.6° |
| C1B | C2B | O2B | 101.3° | 110.9° |
| C1B | C2B | C3B | 99.6° | 102.1° |
| C1B | C2B | H2' | 128.8° | 110.9° |
| O4B | C1B | H1' | 127.7° | 110.6° |
| C1B | O4B | C4B | 109.7° | 107.0° |
| O2B | C2B | C3B | 128.4° | 111.0° |
| O2B | C2B | H2' | 100.4° | 110.8° |
| C2B | O2B | H1 | 101.3° | 106.8° |
| C3B | C2B | H2' | 102.1° | 110.8° |
| C2B | C3B | O3B | 113.1° | 110.5° |
| C2B | C3B | C4B | 109.7° | 104.0° |
| C2B | C3B | H3' | 106.2° | 110.5° |
| O3B | C3B | C4B | 107.8° | 110.8° |
| O3B | C3B | H3' | 108.3° | 110.4° |
| C3B | O3B | P3B | 120.9° | 106.8° |
| C4B | C3B | H3' | 111.8° | 110.4° |
| C3B | C4B | O4B | 90.6° | 107.4° |
| C3B | C4B | C5B | 114.5° | 109.9° |
| C3B | C4B | H4' | 117.0° | 109.8° |
| O3B | P3B | O7A | 126.1° | 109.5° |
| O3B | P3B | O8A | 117.9° | 109.5° |
| O3B | P3B | O9A | 75.5° | 109.5° |
| O7A | P3B | O8A | 113.4° | 109.4° |
| O7A | P3B | O9A | 90.6° | 109.5° |
| P3B | O7A | HO7 | 126.1° | 106.8° |
| O8A | P3B | O9A | 88.5° | 109.5° |
| P3B | O9A | HO9 | 75.5° | 115.2° |
| O4B | C4B | C5B | 105.9° | 109.9° |
| O4B | C4B | H4' | 124.4° | 109.9° |
| C5B | C4B | H4' | 104.2° | 109.9° |
| C4B | C5B | O5B | 115.2° | 109.5° |
| C4B | C5B | H5'1 | 110.1° | 109.5° |
| C4B | C5B | H5'2 | 110.1° | 109.5° |
| O5B | C5B | H5'1 | 110.1° | 109.5° |
| O5B | C5B | H5'2 | 110.1° | 109.5° |
| C5B | O5B | P1A | 125.5° | 106.8° |
| H5'1 | C5B | H5'2 | 100.1° | 109.5° |
| O5B | P1A | O1A | 126.3° | 109.4° |
| O5B | P1A | O2A | 115.5° | 109.5° |
| O5B | P1A | O3A | 76.8° | 109.5° |
| O1A | P1A | O2A | 114.1° | 109.5° |
| O1A | P1A | O3A | 85.6° | 109.5° |
| P1A | O1A | HO1 | 126.3° | 106.8° |
| O2A | P1A | O3A | 88.0° | 109.5° |
| P1A | O3A | P2A | 145.8° | 106.8° |
| O3A | P2A | O4A | 114.7° | 109.5° |
| O3A | P2A | O5A | 107.4° | 109.5° |
| O3A | P2A | O6A | 109.8° | 109.5° |
| O4A | P2A | O5A | 107.5° | 109.5° |
| O4A | P2A | O6A | 111.4° | 109.5° |
| P2A | O4A | HO4 | 114.7° | 106.8° |
| O5A | P2A | O6A | 105.6° | 109.4° |
| P2A | O6A | CCP | 116.1° | 106.8° |
| O6A | CCP | CBP | 111.0° | 117.6° |
| O6A | CCP | CAP | 102.4° | 117.5° |
| O6A | CCP | H12 | 104.3° | 115.5° |
| CCP | CBP | CDP | 146.9° | 117.5° |
| CCP | CBP | CEP | 106.3° | 117.5° |
| CCP | CBP | CAP | 77.3° | 60.0° |
| CBP | CCP | CAP | 55.2° | 60.0° |
| CBP | CCP | H12 | 134.5° | 117.5° |
| CDP | CBP | CEP | 102.9° | 115.5° |
| CDP | CBP | CAP | 85.5° | 117.5° |
| CBP | CDP | H11 | 99.8° | 109.4° |
| CBP | CDP | H12X | 146.8° | 109.5° |
| CBP | CDP | H13 | 99.8° | 109.5° |
| CEP | CBP | CAP | 94.1° | 117.5° |
| CBP | CEP | H141 | 113.4° | 109.5° |
| CBP | CEP | H142 | 106.4° | 109.5° |
| CBP | CEP | H143 | 113.4° | 109.5° |
| CBP | CAP | CCP | 47.5° | 60.0° |
| CBP | CAP | OAP | 122.8° | 117.5° |
| CBP | CAP | C9P | 130.7° | 117.5° |
| CAP | CCP | H12 | 141.5° | 117.5° |
| CCP | CAP | OAP | 76.1° | 117.5° |
| CCP | CAP | C9P | 167.1° | 117.5° |
| H11 | CDP | H12X | 99.7° | 109.5° |
| H11 | CDP | H13 | 107.2° | 109.5° |
| H12X | CDP | H13 | 99.8° | 109.5° |
| H141 | CEP | H142 | 113.4° | 109.5° |
| H141 | CEP | H143 | 97.0° | 109.5° |
| H142 | CEP | H143 | 113.4° | 109.5° |
| OAP | CAP | C9P | 106.4° | 115.6° |
| CAP | OAP | H10 | 122.7° | 106.8° |
| CAP | C9P | O9P | 120.8° | 120.0° |
| CAP | C9P | N8P | 112.3° | 120.0° |
| O9P | C9P | N8P | 126.9° | 120.0° |
| C9P | N8P | C7P | 113.6° | 120.0° |
| C9P | N8P | HN8 | 117.3° | 120.0° |
| C7P | N8P | HN8 | 129.1° | 120.1° |
| N8P | C7P | C6P | 109.8° | 109.5° |
| N8P | C7P | H71 | 112.1° | 109.5° |
| N8P | C7P | H72 | 112.1° | 109.5° |
| C6P | C7P | H71 | 112.1° | 109.4° |
| C6P | C7P | H72 | 112.1° | 109.5° |
| C7P | C6P | C5P | 112.1° | 109.5° |
| C7P | C6P | H61 | 111.2° | 109.4° |
| C7P | C6P | H62 | 111.2° | 109.5° |
| H71 | C7P | H72 | 98.3° | 109.5° |
| C5P | C6P | H61 | 111.2° | 109.4° |
| C5P | C6P | H62 | 111.2° | 109.5° |
| C6P | C5P | O5P | 110.9° | 120.0° |
| C6P | C5P | N4P | 127.1° | 120.0° |
| H61 | C6P | H62 | 99.1° | 109.5° |
| O5P | C5P | N4P | 122.0° | 120.0° |
| C5P | N4P | C3P | 113.0° | 120.0° |
| C5P | N4P | HN4 | 117.8° | 120.0° |
| C3P | N4P | HN4 | 129.2° | 120.0° |
| N4P | C3P | C2P | 114.6° | 109.5° |
| N4P | C3P | H31 | 110.3° | 109.5° |
| N4P | C3P | H32 | 110.3° | 109.5° |
| C2P | C3P | H31 | 110.3° | 109.4° |
| C2P | C3P | H32 | 110.3° | 109.4° |
| C3P | C2P | S1P | 107.9° | 109.5° |
| C3P | C2P | H21 | 112.8° | 109.4° |
| C3P | C2P | H22 | 112.8° | 109.4° |
| H31 | C3P | H32 | 99.9° | 109.5° |
| S1P | C2P | H21 | 112.8° | 109.5° |
| S1P | C2P | H22 | 112.8° | 109.5° |
| C2P | S1P | C9 | 106.1° | 100.0° |
| H21 | C2P | H22 | 97.7° | 109.4° |
| S1P | C9 | C8 | 125.1° | 120.0° |
| S1P | C9 | O10 | 118.6° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.2° |
| C2 | C1 | O12 | 119.9° | 119.9° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C1 | C2 | O11 | 114.9° | 120.0° |
| C6 | C1 | O12 | 120.5° | 119.9° |
| C1 | C6 | C5 | 117.1° | 120.1° |
| C1 | C6 | O13 | 118.8° | 120.0° |
| C1 | O12 | H6 | 120.0° | 106.8° |
| C3 | C2 | O11 | 123.5° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C2 | C3 | H4 | 119.1° | 120.0° |
| C2 | O11 | C11 | 136.4° | 106.7° |
| C4 | C3 | H4 | 119.2° | 120.1° |
| C3 | C4 | C5 | 115.8° | 119.9° |
| C3 | C4 | C7 | 117.2° | 120.1° |
| C5 | C4 | C7 | 126.9° | 120.0° |
| C4 | C5 | C6 | 124.2° | 119.9° |
| C4 | C5 | H5 | 117.3° | 120.1° |
| C4 | C7 | C8 | 124.3° | 120.0° |
| C4 | C7 | H7 | 122.0° | 120.0° |
| C6 | C5 | H5 | 118.5° | 120.0° |
| C5 | C6 | O13 | 124.0° | 120.0° |
| C6 | O13 | C13 | 126.2° | 106.8° |
| C8 | C7 | H7 | 113.7° | 120.0° |
| C7 | C8 | C9 | 126.1° | 120.0° |
| C7 | C8 | H8 | 112.0° | 120.0° |
| C9 | C8 | H8 | 121.9° | 120.0° |
| C8 | C9 | O10 | 116.3° | 120.0° |
| O11 | C11 | H111 | 103.0° | 109.4° |
| O11 | C11 | H112 | 136.4° | 109.5° |
| O11 | C11 | H113 | 103.0° | 109.5° |
| H111 | C11 | H112 | 103.0° | 109.4° |
| H111 | C11 | H113 | 105.4° | 109.5° |
| H112 | C11 | H113 | 103.0° | 109.5° |
| O13 | C13 | H131 | 106.3° | 109.5° |
| O13 | C13 | H132 | 126.2° | 109.4° |
| O13 | C13 | H133 | 106.3° | 109.4° |
| H131 | C13 | H132 | 106.3° | 109.5° |
| H131 | C13 | H133 | 103.2° | 109.5° |
| H132 | C13 | H133 | 106.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1A | C2A | N3A | H3 | 180.0° | 180.0° |
| N1A | C2A | N3A | C4A | 1.0° | 0.3° |
| C2A | N1A | C6A | C5A | 0.9° | 0.0° |
| C2A | N1A | C6A | N6A | 179.3° | 179.9° |
| C6A | N1A | C2A | N3A | 0.9° | 0.0° |
| C6A | N1A | C2A | H3 | 179.1° | 180.0° |
| N1A | C6A | C5A | C4A | 1.3° | 0.3° |
| N1A | C6A | C5A | N6A | 179.8° | 179.9° |
| N1A | C6A | C5A | N7A | 179.8° | 179.9° |
| N1A | C6A | N6A | HN61 | 54.7° | 180.0° |
| N1A | C6A | N6A | HN62 | 180.0° | 0.1° |
| C2A | N3A | C4A | C5A | 1.5° | 0.6° |
| C2A | N3A | C4A | N9A | 180.0° | 179.5° |
| H3 | C2A | N3A | C4A | 179.0° | 179.7° |
| N3A | C4A | C5A | N9A | 178.7° | 179.3° |
| N3A | C4A | C5A | C6A | 1.7° | 0.6° |
| N3A | C4A | C5A | N7A | 179.5° | 179.7° |
| N3A | C4A | N9A | C8A | 179.4° | 179.5° |
| N3A | C4A | N9A | C1B | 0.9° | 0.8° |
| C4A | C5A | C6A | N7A | 178.5° | 179.7° |
| C4A | C5A | C6A | N6A | 179.0° | 179.7° |
| C4A | C5A | N7A | C8A | 0.6° | 0.3° |
| C5A | C4A | N9A | C8A | 0.6° | 0.4° |
| C5A | C4A | N9A | C1B | 179.7° | 179.8° |
| N9A | C4A | C5A | C6A | 179.6° | 179.8° |
| N9A | C4A | C5A | N7A | 0.8° | 0.4° |
| C4A | N9A | C8A | N7A | 0.2° | 0.2° |
| C4A | N9A | C8A | C1B | 179.7° | 179.8° |
| C4A | N9A | C8A | H2 | 179.8° | 179.7° |
| C4A | N9A | C1B | C2B | 46.9° | 89.1° |
| C4A | N9A | C1B | O4B | 179.9° | 156.7° |
| C4A | N9A | C1B | H1' | 48.7° | 33.8° |
| C5A | C6A | N6A | HN61 | 125.0° | 0.1° |
| C5A | C6A | N6A | HN62 | 0.2° | 180.0° |
| C6A | C5A | N7A | C8A | 179.2° | 180.0° |
| N7A | C5A | C6A | N6A | 0.5° | 0.0° |
| C5A | N7A | C8A | N9A | 0.2° | 0.1° |
| C5A | N7A | C8A | H2 | 179.8° | 180.0° |
| C6A | N6A | HN61 | HN62 | 132.6° | 179.9° |
| N7A | C8A | N9A | H2 | 180.0° | 179.9° |
| N7A | C8A | N9A | C1B | 180.0° | 180.0° |
| C8A | N9A | C1B | C2B | 132.8° | 90.6° |
| C8A | N9A | C1B | O4B | 0.4° | 23.5° |
| C8A | N9A | C1B | H1' | 131.6° | 146.5° |
| H2 | C8A | N9A | C1B | 0.0° | 0.0° |
| N9A | C1B | C2B | O4B | 132.1° | 118.5° |
| N9A | C1B | C2B | H1' | 97.6° | 122.9° |
| N9A | C1B | O4B | H1' | 108.7° | 122.9° |
| N9A | C1B | C2B | O2B | 0.8° | 37.4° |
| N9A | C1B | C2B | C3B | 133.3° | 155.7° |
| N9A | C1B | C2B | H2' | 112.6° | 86.2° |
| N9A | C1B | O4B | C4B | 178.1° | 158.7° |
| C2B | C1B | O4B | H1' | 105.4° | 118.5° |
| C1B | C2B | O2B | C3B | 112.1° | 112.8° |
| C1B | C2B | O2B | H2' | 133.4° | 123.6° |
| C1B | C2B | C3B | H2' | 133.4° | 118.1° |
| C1B | C2B | O2B | H1 | 180.0° | 61.5° |
| C1B | C2B | C3B | O3B | 148.2° | 98.0° |
| C1B | C2B | C3B | C4B | 27.8° | 21.0° |
| C1B | C2B | C3B | H3' | 93.2° | 139.6° |
| C2B | C1B | O4B | C4B | 32.2° | 40.1° |
| O4B | C1B | C2B | O2B | 131.3° | 81.2° |
| O4B | C1B | C2B | C3B | 1.3° | 37.1° |
| O4B | C1B | C2B | H2' | 115.4° | 155.2° |
| C1B | O4B | C4B | C3B | 43.7° | 26.4° |
| C1B | O4B | C4B | C5B | 159.4° | 145.9° |
| C1B | O4B | C4B | H4' | 80.2° | 93.0° |
| H1' | C1B | C2B | O2B | 98.4° | 160.3° |
| H1' | C1B | C2B | C3B | 129.0° | 81.4° |
| H1' | C1B | C2B | H2' | 14.9° | 36.7° |
| H1' | C1B | O4B | C4B | 73.2° | 78.4° |
| O2B | C2B | C3B | H2' | 113.8° | 123.6° |
| O2B | C2B | C3B | O3B | 99.0° | 143.8° |
| O2B | C2B | C3B | C4B | 140.6° | 97.2° |
| O2B | C2B | C3B | H3' | 19.7° | 21.3° |
| C3B | C2B | O2B | H1 | 67.9° | 174.3° |
| C2B | C3B | O3B | C4B | 121.5° | 114.8° |
| C2B | C3B | O3B | H3' | 117.5° | 122.5° |
| C2B | C3B | C4B | H3' | 117.6° | 118.5° |
| C2B | C3B | O3B | P3B | 75.5° | 121.5° |
| C2B | C3B | C4B | O4B | 43.4° | 1.9° |
| C2B | C3B | C4B | C5B | 151.2° | 121.4° |
| C2B | C3B | C4B | H4' | 86.4° | 117.6° |
| H2' | C2B | O2B | H1 | 46.6° | 62.2° |
| H2' | C2B | C3B | O3B | 14.8° | 20.2° |
| H2' | C2B | C3B | C4B | 105.5° | 139.2° |
| H2' | C2B | C3B | H3' | 133.5° | 102.3° |
| O3B | C3B | C4B | H3' | 118.8° | 122.7° |
| C3B | O3B | P3B | O7A | 2.5° | 175.0° |
| C3B | O3B | P3B | O8A | 162.9° | 65.0° |
| C3B | O3B | P3B | O9A | 82.4° | 55.0° |
| O3B | C3B | C4B | O4B | 167.0° | 120.6° |
| O3B | C3B | C4B | C5B | 85.2° | 119.8° |
| O3B | C3B | C4B | H4' | 37.2° | 1.1° |
| C4B | C3B | O3B | P3B | 45.9° | 123.8° |
| C3B | C4B | O4B | C5B | 115.7° | 119.5° |
| C3B | C4B | O4B | H4' | 123.9° | 119.5° |
| C3B | C4B | C5B | H4' | 129.1° | 120.9° |
| C3B | C4B | C5B | O5B | 0.4° | 175.2° |
| C3B | C4B | C5B | H5'1 | 124.8° | 64.7° |
| C3B | C4B | C5B | H5'2 | 125.7° | 55.2° |
| H3' | C3B | O3B | P3B | 167.0° | 1.1° |
| H3' | C3B | C4B | O4B | 74.2° | 116.7° |
| H3' | C3B | C4B | C5B | 33.7° | 2.9° |
| H3' | C3B | C4B | H4' | 156.1° | 123.8° |
| O3B | P3B | O7A | O8A | 161.1° | 120.0° |
| O3B | P3B | O7A | O9A | 72.4° | 120.0° |
| O3B | P3B | O8A | O9A | 72.8° | 120.0° |
| O3B | P3B | O7A | HO7 | 180.0° | 180.0° |
| O3B | P3B | O9A | HO9 | 180.0° | 1.1° |
| O7A | P3B | O8A | O9A | 90.0° | 120.0° |
| O7A | P3B | O9A | HO9 | 52.7° | 119.0° |
| O8A | P3B | O7A | HO7 | 18.9° | 60.0° |
| O8A | P3B | O9A | HO9 | 60.7° | 121.1° |
| O9A | P3B | O7A | HO7 | 107.5° | 59.9° |
| O4B | C4B | C5B | H4' | 132.8° | 121.0° |
| O4B | C4B | C5B | O5B | 97.7° | 66.7° |
| O4B | C4B | C5B | H5'1 | 137.0° | 53.3° |
| O4B | C4B | C5B | H5'2 | 27.6° | 173.3° |
| C4B | C5B | O5B | H5'1 | 125.2° | 120.0° |
| C4B | C5B | O5B | H5'2 | 125.3° | 120.0° |
| C4B | C5B | H5'1 | H5'2 | 115.9° | 120.0° |
| C4B | C5B | O5B | P1A | 118.7° | 180.0° |
| H4' | C4B | C5B | O5B | 129.5° | 54.3° |
| H4' | C4B | C5B | H5'1 | 4.3° | 174.3° |
| H4' | C4B | C5B | H5'2 | 105.2° | 65.7° |
| O5B | C5B | H5'1 | H5'2 | 116.0° | 120.0° |
| C5B | O5B | P1A | O1A | 175.9° | 65.0° |
| C5B | O5B | P1A | O2A | 28.3° | 54.9° |
| C5B | O5B | P1A | O3A | 109.6° | 175.0° |
| H5'1 | C5B | O5B | P1A | 116.0° | 60.0° |
| H5'2 | C5B | O5B | P1A | 6.5° | 60.0° |
| O5B | P1A | O1A | O2A | 156.0° | 119.9° |
| O5B | P1A | O1A | O3A | 70.2° | 120.0° |
| O5B | P1A | O2A | O3A | 74.4° | 120.0° |
| O5B | P1A | O1A | HO1 | 180.0° | 60.0° |
| O5B | P1A | O3A | P2A | 116.0° | 160.0° |
| O1A | P1A | O2A | O3A | 84.3° | 120.0° |
| O1A | P1A | O3A | P2A | 12.8° | 80.0° |
| O2A | P1A | O1A | HO1 | 23.9° | 180.0° |
| O2A | P1A | O3A | P2A | 127.2° | 40.0° |
| O3A | P1A | O1A | HO1 | 109.8° | 59.9° |
| P1A | O3A | P2A | O4A | 0.0° | 80.0° |
| P1A | O3A | P2A | O5A | 119.4° | 40.1° |
| P1A | O3A | P2A | O6A | 126.3° | 160.0° |
| O3A | P2A | O4A | O5A | 119.3° | 120.0° |
| O3A | P2A | O4A | O6A | 125.4° | 120.0° |
| O3A | P2A | O5A | O6A | 117.1° | 120.0° |
| O3A | P2A | O4A | HO4 | 180.0° | 60.0° |
| O3A | P2A | O6A | CCP | 63.1° | 174.9° |
| O4A | P2A | O5A | O6A | 119.0° | 120.0° |
| O4A | P2A | O6A | CCP | 65.1° | 65.0° |
| O5A | P2A | O4A | HO4 | 60.7° | 179.9° |
| O5A | P2A | O6A | CCP | 178.6° | 55.0° |
| O6A | P2A | O4A | HO4 | 54.6° | 60.0° |
| P2A | O6A | CCP | CBP | 127.5° | 120.0° |
| P2A | O6A | CCP | CAP | 175.3° | 171.4° |
| P2A | O6A | CCP | H12 | 23.2° | 25.8° |
| O6A | CCP | CBP | CAP | 90.8° | 107.4° |
| O6A | CCP | CBP | H12 | 138.3° | 145.1° |
| O6A | CCP | CBP | CDP | 30.3° | 145.1° |
| O6A | CCP | CBP | CEP | 178.6° | 0.1° |
| O6A | CCP | CAP | H12 | 133.2° | 144.9° |
| O6A | CCP | CAP | OAP | 83.9° | 145.0° |
| O6A | CCP | CAP | C9P | 19.2° | 0.1° |
| CCP | CBP | CDP | CEP | 151.6° | 145.7° |
| CCP | CBP | CDP | CAP | 58.4° | 68.6° |
| CCP | CBP | CEP | CAP | 77.9° | 68.6° |
| CBP | CCP | CAP | H12 | 119.8° | 107.5° |
| CCP | CBP | CDP | H11 | 54.8° | 8.6° |
| CCP | CBP | CDP | H12X | 180.0° | 128.6° |
| CCP | CBP | CDP | H13 | 54.8° | 111.4° |
| CCP | CBP | CEP | H141 | 54.7° | 111.4° |
| CCP | CBP | CEP | H142 | 180.0° | 128.7° |
| CCP | CBP | CEP | H143 | 54.7° | 8.7° |
| CCP | CBP | CAP | OAP | 12.7° | 107.5° |
| CCP | CBP | CAP | C9P | 162.8° | 107.5° |
| CDP | CBP | CEP | CAP | 86.4° | 145.7° |
| CDP | CBP | CCP | H12 | 168.6° | 0.0° |
| CBP | CDP | H11 | H12X | 153.0° | 120.0° |
| CBP | CDP | H11 | H13 | 103.5° | 120.0° |
| CBP | CDP | H12X | H13 | 125.3° | 120.0° |
| CDP | CBP | CEP | H141 | 109.6° | 34.3° |
| CDP | CBP | CEP | H142 | 15.8° | 85.7° |
| CDP | CBP | CEP | H143 | 141.0° | 154.3° |
| CDP | CBP | CAP | OAP | 164.2° | 0.0° |
| CDP | CBP | CAP | C9P | 11.4° | 145.0° |
| CEP | CBP | CCP | H12 | 40.3° | 145.0° |
| CEP | CBP | CDP | H11 | 153.7° | 154.3° |
| CEP | CBP | CDP | H12X | 28.4° | 85.7° |
| CEP | CBP | CDP | H13 | 96.8° | 34.3° |
| CBP | CEP | H141 | H142 | 121.4° | 120.0° |
| CBP | CEP | H141 | H143 | 119.3° | 120.0° |
| CBP | CEP | H142 | H143 | 125.3° | 120.0° |
| CEP | CBP | CAP | OAP | 93.1° | 145.0° |
| CEP | CBP | CAP | C9P | 91.3° | 0.0° |
| CAP | CBP | CDP | H11 | 113.2° | 60.0° |
| CAP | CBP | CDP | H12X | 121.6° | 60.0° |
| CAP | CBP | CDP | H13 | 3.7° | 180.0° |
| CAP | CBP | CEP | H141 | 23.2° | 180.0° |
| CAP | CBP | CEP | H142 | 102.1° | 60.0° |
| CAP | CBP | CEP | H143 | 132.6° | 60.0° |
| CBP | CAP | OAP | C9P | 176.5° | 145.6° |
| CBP | CAP | OAP | H10 | 180.0° | 179.9° |
| CBP | CAP | C9P | O9P | 80.7° | 24.9° |
| CBP | CAP | C9P | N8P | 100.4° | 155.1° |
| CCP | CAP | OAP | C9P | 166.9° | 145.7° |
| CCP | CAP | OAP | H10 | 170.4° | 111.3° |
| CCP | CAP | C9P | O9P | 4.3° | 43.7° |
| CCP | CAP | C9P | N8P | 176.8° | 136.3° |
| H12 | CCP | CAP | OAP | 49.2° | 0.0° |
| H12 | CCP | CAP | C9P | 152.4° | 145.0° |
| H11 | CDP | H12X | H13 | 109.5° | 120.0° |
| H141 | CEP | H142 | H143 | 109.4° | 120.0° |
| OAP | CAP | C9P | O9P | 95.4° | 170.6° |
| OAP | CAP | C9P | N8P | 83.5° | 9.5° |
| C9P | CAP | OAP | H10 | 3.5° | 34.4° |
| CAP | C9P | O9P | N8P | 178.7° | 179.9° |
| CAP | C9P | N8P | C7P | 179.7° | 180.0° |
| CAP | C9P | N8P | HN8 | 0.3° | 0.0° |
| O9P | C9P | N8P | C7P | 0.9° | 0.0° |
| O9P | C9P | N8P | HN8 | 179.1° | 180.0° |
| C9P | N8P | C7P | HN8 | 180.0° | 180.0° |
| C9P | N8P | C7P | C6P | 109.8° | 180.0° |
| C9P | N8P | C7P | H71 | 124.9° | 60.0° |
| C9P | N8P | C7P | H72 | 15.4° | 60.0° |
| N8P | C7P | C6P | H71 | 125.3° | 120.0° |
| N8P | C7P | C6P | H72 | 125.2° | 120.0° |
| N8P | C7P | H71 | H72 | 118.0° | 120.0° |
| N8P | C7P | C6P | C5P | 83.2° | 180.0° |
| N8P | C7P | C6P | H61 | 42.1° | 60.0° |
| N8P | C7P | C6P | H62 | 151.5° | 60.0° |
| HN8 | N8P | C7P | C6P | 70.2° | 0.0° |
| HN8 | N8P | C7P | H71 | 55.1° | 119.9° |
| HN8 | N8P | C7P | H72 | 164.6° | 120.0° |
| C6P | C7P | H71 | H72 | 118.0° | 120.0° |
| C7P | C6P | C5P | H61 | 125.2° | 120.0° |
| C7P | C6P | C5P | H62 | 125.3° | 120.1° |
| C7P | C6P | H61 | H62 | 117.1° | 120.0° |
| C7P | C6P | C5P | O5P | 165.6° | 0.1° |
| C7P | C6P | C5P | N4P | 14.6° | 180.0° |
| H71 | C7P | C6P | C5P | 151.6° | 60.1° |
| H71 | C7P | C6P | H61 | 83.2° | 180.0° |
| H71 | C7P | C6P | H62 | 26.3° | 60.0° |
| H72 | C7P | C6P | C5P | 42.1° | 60.0° |
| H72 | C7P | C6P | H61 | 167.3° | 60.0° |
| H72 | C7P | C6P | H62 | 83.2° | 180.0° |
| C5P | C6P | H61 | H62 | 117.1° | 120.0° |
| C6P | C5P | O5P | N4P | 179.9° | 179.9° |
| C6P | C5P | N4P | C3P | 180.0° | 180.0° |
| C6P | C5P | N4P | HN4 | 0.0° | 0.1° |
| H61 | C6P | C5P | O5P | 69.1° | 120.1° |
| H61 | C6P | C5P | N4P | 110.7° | 60.1° |
| H62 | C6P | C5P | O5P | 40.3° | 120.0° |
| H62 | C6P | C5P | N4P | 139.8° | 59.9° |
| O5P | C5P | N4P | C3P | 0.2° | 0.1° |
| O5P | C5P | N4P | HN4 | 179.8° | 180.0° |
| C5P | N4P | C3P | HN4 | 180.0° | 179.9° |
| C5P | N4P | C3P | C2P | 129.4° | 180.0° |
| C5P | N4P | C3P | H31 | 4.1° | 60.1° |
| C5P | N4P | C3P | H32 | 105.4° | 60.0° |
| N4P | C3P | C2P | H31 | 125.2° | 120.0° |
| N4P | C3P | C2P | H32 | 125.3° | 120.0° |
| N4P | C3P | H31 | H32 | 116.2° | 120.1° |
| N4P | C3P | C2P | S1P | 179.0° | 180.0° |
| N4P | C3P | C2P | H21 | 55.7° | 59.9° |
| N4P | C3P | C2P | H22 | 53.7° | 60.0° |
| HN4 | N4P | C3P | C2P | 50.7° | 0.0° |
| HN4 | N4P | C3P | H31 | 175.9° | 120.0° |
| HN4 | N4P | C3P | H32 | 74.6° | 119.9° |
| C2P | C3P | H31 | H32 | 116.2° | 119.9° |
| C3P | C2P | S1P | H21 | 125.3° | 120.0° |
| C3P | C2P | S1P | H22 | 125.2° | 120.0° |
| C3P | C2P | H21 | H22 | 118.7° | 119.9° |
| C3P | C2P | S1P | C9 | 47.5° | 180.0° |
| H31 | C3P | C2P | S1P | 53.7° | 60.0° |
| H31 | C3P | C2P | H21 | 179.0° | 180.0° |
| H31 | C3P | C2P | H22 | 71.5° | 60.1° |
| H32 | C3P | C2P | S1P | 55.8° | 60.0° |
| H32 | C3P | C2P | H21 | 69.5° | 60.1° |
| H32 | C3P | C2P | H22 | 179.0° | 180.0° |
| S1P | C2P | H21 | H22 | 118.7° | 120.1° |
| C2P | S1P | C9 | C8 | 147.8° | 180.0° |
| C2P | S1P | C9 | O10 | 31.9° | 0.0° |
| H21 | C2P | S1P | C9 | 172.7° | 60.0° |
| H22 | C2P | S1P | C9 | 77.8° | 60.0° |
| S1P | C9 | C8 | C7 | 1.1° | 180.0° |
| S1P | C9 | C8 | O10 | 179.7° | 180.0° |
| S1P | C9 | C8 | H8 | 178.9° | 0.0° |
| C2 | C1 | C6 | O12 | 179.5° | 179.6° |
| C1 | C2 | C3 | O11 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.2° |
| C1 | C2 | C3 | H4 | 179.7° | 179.8° |
| C2 | C1 | C6 | C5 | 0.6° | 0.4° |
| C2 | C1 | C6 | O13 | 179.7° | 179.8° |
| C1 | C2 | O11 | C11 | 0.1° | 179.8° |
| C2 | C1 | O12 | H6 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 0.6° | 0.4° |
| C6 | C1 | C2 | O11 | 179.4° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.2° |
| C1 | C6 | C5 | O13 | 179.7° | 179.8° |
| C1 | C6 | C5 | H5 | 179.7° | 179.8° |
| C6 | C1 | O12 | H6 | 0.5° | 89.9° |
| C1 | C6 | O13 | C13 | 15.3° | 179.7° |
| O12 | C1 | C2 | C3 | 179.9° | 180.0° |
| O12 | C1 | C2 | O11 | 0.1° | 0.2° |
| O12 | C1 | C6 | C5 | 179.9° | 180.0° |
| O12 | C1 | C6 | O13 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| C3 | C2 | O11 | C11 | 179.9° | 0.1° |
| O11 | C2 | C3 | C4 | 179.7° | 180.0° |
| O11 | C2 | C3 | H4 | 0.3° | 0.0° |
| C2 | O11 | C11 | H111 | 54.7° | 179.9° |
| C2 | O11 | C11 | H112 | 180.0° | 60.0° |
| C2 | O11 | C11 | H113 | 54.7° | 60.1° |
| C3 | C4 | C5 | C7 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 178.6° | 180.0° |
| C3 | C4 | C7 | H7 | 1.4° | 0.0° |
| H4 | C3 | C4 | C5 | 180.0° | 180.0° |
| H4 | C3 | C4 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O13 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 0.5° | 0.0° |
| C5 | C4 | C7 | H7 | 179.5° | 180.0° |
| C7 | C4 | C5 | C6 | 179.2° | 180.0° |
| C7 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C7 | C8 | H7 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 178.4° | 180.0° |
| C4 | C7 | C8 | H8 | 1.7° | 0.0° |
| C5 | C6 | O13 | C13 | 165.0° | 0.0° |
| H5 | C5 | C6 | O13 | 0.0° | 0.0° |
| C6 | O13 | C13 | H131 | 54.7° | 180.0° |
| C6 | O13 | C13 | H132 | 180.0° | 60.0° |
| C6 | O13 | C13 | H133 | 54.7° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | O10 | 179.2° | 0.0° |
| H7 | C7 | C8 | C9 | 1.6° | 0.0° |
| H7 | C7 | C8 | H8 | 178.3° | 180.0° |
| H8 | C8 | C9 | O10 | 0.8° | 180.0° |
| O11 | C11 | H111 | H112 | 144.7° | 120.0° |
| O11 | C11 | H111 | H113 | 107.6° | 120.0° |
| O11 | C11 | H112 | H113 | 125.3° | 120.1° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| O13 | C13 | H131 | H132 | 136.6° | 119.9° |
| O13 | C13 | H131 | H133 | 111.7° | 120.0° |
| O13 | C13 | H132 | H133 | 125.2° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 120.1° |
