DOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| C1 | C17 | sing | 1.54Å | 1.60Å | |
| C1 | N1 | sing | 1.48Å | 1.50Å | |
| C1 | HC1 | sing | 1.10Å | 1.11Å | |
| C2 | N2 | sing | 1.48Å | 1.52Å | |
| C2 | HC21 | sing | 1.10Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C3 | N2 | sing | 1.48Å | 1.46Å | |
| C3 | HC31 | sing | 1.10Å | 1.12Å | |
| C3 | HC32 | sing | 1.10Å | 1.11Å | |
| C4 | N3 | sing | 1.47Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.10Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C5 | N3 | sing | 1.47Å | 1.51Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.10Å | 1.12Å | |
| C6 | N4 | sing | 1.47Å | 1.51Å | |
| C6 | HC61 | sing | 1.10Å | 1.11Å | |
| C6 | HC62 | sing | 1.10Å | 1.11Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C7 | N4 | sing | 1.47Å | 1.48Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.10Å | 1.12Å | |
| C8 | N1 | sing | 1.47Å | 1.51Å | |
| C8 | HC81 | sing | 1.10Å | 1.11Å | |
| C8 | HC82 | sing | 1.10Å | 1.11Å | |
| C9 | C10 | sing | 1.50Å | 1.56Å | |
| C9 | N1 | sing | 1.46Å | 1.52Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | O1 | doub | 1.22Å | 1.29Å | |
| C10 | O2 | sing | 1.36Å | 1.25Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | O3 | doub | 1.22Å | 1.29Å | |
| C12 | O4 | sing | 1.36Å | 1.27Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| C13 | N3 | sing | 1.46Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | O5 | doub | 1.22Å | 1.25Å | |
| C14 | O6 | sing | 1.36Å | 1.29Å | |
| C15 | C16 | sing | 1.50Å | 1.53Å | |
| C15 | N4 | sing | 1.47Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | O7 | doub | 1.22Å | 1.24Å | |
| C16 | O8 | sing | 1.36Å | 1.26Å | |
| C17 | C18 | sing | 1.50Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | N5 | sing | 1.40Å | 1.37Å | |
| C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | N5 | sing | 1.40Å | 1.37Å | |
| C24 | O9 | doub | 1.23Å | 1.24Å | |
| C25 | S1 | sing | 1.81Å | 1.83Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | sing | 1.52Å | 1.54Å | |
| C26 | S1 | sing | 1.81Å | 1.82Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C27 | O10 | sing | 1.42Å | 1.42Å | |
| C27 | H271 | sing | 1.10Å | 1.11Å | |
| C27 | H272 | sing | 1.10Å | 1.12Å | |
| N5 | HN5 | sing | 1.03Å | 1.02Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| HO1 | O4 | sing | 0.98Å | 0.95Å | |
| HO2 | O2 | sing | 0.98Å | 0.95Å | |
| HO3 | O8 | sing | 0.98Å | 0.95Å | |
| HO4 | O6 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 109.3° | 110.0° |
| C2 | C1 | N1 | 111.7° | 116.4° |
| C2 | C1 | HC1 | 110.4° | 109.4° |
| C1 | C2 | N2 | 117.9° | 111.3° |
| C1 | C2 | HC21 | 109.2° | 107.7° |
| C1 | C2 | HC22 | 109.2° | 112.5° |
| C17 | C1 | N1 | 115.4° | 108.4° |
| C17 | C1 | HC1 | 106.2° | 103.7° |
| C1 | C17 | C18 | 113.1° | 111.3° |
| C1 | C17 | H171 | 110.9° | 109.0° |
| C1 | C17 | H172 | 110.9° | 108.9° |
| N1 | C1 | HC1 | 103.6° | 108.2° |
| C1 | N1 | C8 | 112.1° | 113.7° |
| C1 | N1 | C9 | 107.5° | 116.2° |
| N2 | C2 | HC21 | 109.2° | 110.3° |
| N2 | C2 | HC22 | 109.2° | 110.5° |
| C2 | N2 | C3 | 110.9° | 111.2° |
| C2 | N2 | C11 | 108.7° | 109.9° |
| HC21 | C2 | HC22 | 100.9° | 104.2° |
| C4 | C3 | N2 | 114.5° | 113.4° |
| C4 | C3 | HC31 | 110.4° | 111.8° |
| C4 | C3 | HC32 | 110.4° | 107.0° |
| C3 | C4 | N3 | 118.3° | 116.8° |
| C3 | C4 | HC41 | 109.0° | 111.3° |
| C3 | C4 | HC42 | 109.0° | 107.8° |
| N2 | C3 | HC31 | 110.4° | 109.8° |
| N2 | C3 | HC32 | 110.4° | 108.6° |
| C3 | N2 | C11 | 108.3° | 109.2° |
| HC31 | C3 | HC32 | 99.9° | 105.9° |
| N3 | C4 | HC41 | 109.0° | 108.1° |
| N3 | C4 | HC42 | 109.0° | 108.0° |
| C4 | N3 | C5 | 108.9° | 113.5° |
| C4 | N3 | C13 | 110.8° | 111.7° |
| HC41 | C4 | HC42 | 101.0° | 104.1° |
| C6 | C5 | N3 | 115.1° | 114.0° |
| C6 | C5 | HC51 | 110.2° | 111.3° |
| C6 | C5 | HC52 | 110.1° | 105.1° |
| C5 | C6 | N4 | 114.5° | 117.3° |
| C5 | C6 | HC61 | 110.4° | 106.7° |
| C5 | C6 | HC62 | 110.4° | 108.3° |
| N3 | C5 | HC51 | 110.1° | 112.3° |
| N3 | C5 | HC52 | 110.2° | 108.6° |
| C5 | N3 | C13 | 108.3° | 111.4° |
| HC51 | C5 | HC52 | 100.1° | 104.8° |
| N4 | C6 | HC61 | 110.4° | 108.1° |
| N4 | C6 | HC62 | 110.4° | 109.7° |
| C6 | N4 | C7 | 105.2° | 112.8° |
| C6 | N4 | C15 | 110.5° | 110.0° |
| HC61 | C6 | HC62 | 99.9° | 106.2° |
| C8 | C7 | N4 | 113.6° | 111.3° |
| C8 | C7 | HC71 | 110.7° | 109.3° |
| C8 | C7 | HC72 | 110.7° | 110.2° |
| C7 | C8 | N1 | 116.4° | 117.2° |
| C7 | C8 | HC81 | 109.7° | 110.5° |
| C7 | C8 | HC82 | 109.7° | 107.9° |
| N4 | C7 | HC71 | 110.7° | 109.2° |
| N4 | C7 | HC72 | 110.7° | 111.1° |
| C7 | N4 | C15 | 109.2° | 110.9° |
| HC71 | C7 | HC72 | 99.6° | 105.6° |
| N1 | C8 | HC81 | 109.7° | 108.3° |
| N1 | C8 | HC82 | 109.7° | 108.1° |
| C8 | N1 | C9 | 110.8° | 113.8° |
| HC81 | C8 | HC82 | 100.5° | 104.1° |
| C10 | C9 | N1 | 112.7° | 108.6° |
| C10 | C9 | HC91 | 111.0° | 109.7° |
| C10 | C9 | HC92 | 111.0° | 109.9° |
| C9 | C10 | O1 | 117.4° | 126.4° |
| C9 | C10 | O2 | 118.4° | 109.9° |
| N1 | C9 | HC91 | 111.0° | 108.9° |
| N1 | C9 | HC92 | 111.0° | 109.1° |
| HC91 | C9 | HC92 | 99.3° | 110.6° |
| O1 | C10 | O2 | 124.2° | 123.7° |
| C10 | O2 | HO2 | 109.5° | 111.8° |
| C12 | C11 | N2 | 112.9° | 108.6° |
| C12 | C11 | H111 | 110.9° | 109.6° |
| C12 | C11 | H112 | 111.0° | 109.9° |
| C11 | C12 | O3 | 114.0° | 126.5° |
| C11 | C12 | O4 | 120.0° | 109.9° |
| N2 | C11 | H111 | 111.0° | 109.0° |
| N2 | C11 | H112 | 110.9° | 109.0° |
| H111 | C11 | H112 | 99.4° | 110.6° |
| O3 | C12 | O4 | 126.0° | 123.6° |
| C12 | O4 | HO1 | 109.5° | 111.8° |
| C14 | C13 | N3 | 115.5° | 108.6° |
| C14 | C13 | H131 | 110.0° | 109.7° |
| C14 | C13 | H132 | 110.0° | 109.9° |
| C13 | C14 | O5 | 117.8° | 126.5° |
| C13 | C14 | O6 | 117.9° | 109.9° |
| N3 | C13 | H131 | 110.1° | 108.9° |
| N3 | C13 | H132 | 110.0° | 109.0° |
| H131 | C13 | H132 | 100.2° | 110.6° |
| O5 | C14 | O6 | 124.3° | 123.6° |
| C14 | O6 | HO4 | 109.5° | 111.9° |
| C16 | C15 | N4 | 113.1° | 108.6° |
| C16 | C15 | H151 | 110.9° | 109.6° |
| C16 | C15 | H152 | 110.9° | 109.9° |
| C15 | C16 | O7 | 119.9° | 126.5° |
| C15 | C16 | O8 | 118.6° | 109.9° |
| N4 | C15 | H151 | 110.9° | 109.0° |
| N4 | C15 | H152 | 110.9° | 109.1° |
| H151 | C15 | H152 | 99.4° | 110.6° |
| O7 | C16 | O8 | 121.5° | 123.6° |
| C16 | O8 | HO3 | 109.5° | 111.8° |
| C18 | C17 | H171 | 110.9° | 110.4° |
| C18 | C17 | H172 | 110.9° | 110.4° |
| C17 | C18 | C19 | 122.6° | 119.7° |
| C17 | C18 | C23 | 119.1° | 119.7° |
| H171 | C17 | H172 | 99.4° | 106.7° |
| C19 | C18 | C23 | 118.3° | 120.7° |
| C18 | C19 | C20 | 120.0° | 119.7° |
| C18 | C19 | H19 | 119.9° | 120.8° |
| C18 | C23 | C22 | 121.5° | 119.7° |
| C18 | C23 | H23 | 120.1° | 120.9° |
| C20 | C19 | H19 | 120.2° | 119.5° |
| C19 | C20 | C21 | 122.1° | 120.0° |
| C19 | C20 | H20 | 118.5° | 119.4° |
| C21 | C20 | H20 | 119.4° | 120.6° |
| C20 | C21 | C22 | 117.7° | 120.0° |
| C20 | C21 | N5 | 116.9° | 120.0° |
| C22 | C21 | N5 | 125.4° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 120.2° | 120.6° |
| C21 | N5 | C24 | 136.7° | 128.1° |
| C21 | N5 | HN5 | 111.5° | 116.0° |
| C23 | C22 | H22 | 119.4° | 119.4° |
| C22 | C23 | H23 | 118.4° | 119.5° |
| C25 | C24 | N5 | 114.3° | 112.7° |
| C25 | C24 | O9 | 120.0° | 120.5° |
| C24 | C25 | S1 | 111.1° | 108.8° |
| C24 | C25 | H251 | 111.6° | 108.9° |
| C24 | C25 | H252 | 111.6° | 111.8° |
| N5 | C24 | O9 | 125.7° | 126.8° |
| C24 | N5 | HN5 | 111.9° | 115.9° |
| S1 | C25 | H251 | 111.6° | 109.9° |
| S1 | C25 | H252 | 111.6° | 109.5° |
| C25 | S1 | C26 | 102.8° | 98.6° |
| H251 | C25 | H252 | 98.8° | 108.0° |
| C27 | C26 | S1 | 109.4° | 111.4° |
| C27 | C26 | H261 | 112.2° | 110.6° |
| C27 | C26 | H262 | 112.2° | 110.2° |
| C26 | C27 | O10 | 111.9° | 110.1° |
| C26 | C27 | H271 | 111.3° | 112.1° |
| C26 | C27 | H272 | 111.3° | 109.4° |
| S1 | C26 | H261 | 112.2° | 107.7° |
| S1 | C26 | H262 | 112.2° | 108.1° |
| H261 | C26 | H262 | 98.2° | 108.8° |
| O10 | C27 | H271 | 111.3° | 109.2° |
| O10 | C27 | H272 | 111.3° | 107.7° |
| C27 | O10 | H10 | 111.8° | 106.8° |
| H271 | C27 | H272 | 99.1° | 108.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | N1 | 126.8° | 128.2° |
| C2 | C1 | C17 | HC1 | 119.1° | 116.9° |
| C2 | C1 | N1 | HC1 | 118.8° | 123.6° |
| C1 | C2 | N2 | HC21 | 125.3° | 119.5° |
| C1 | C2 | N2 | HC22 | 125.2° | 125.8° |
| C1 | C2 | HC21 | HC22 | 114.9° | 119.7° |
| C1 | C2 | N2 | C3 | 157.4° | 107.0° |
| C2 | C1 | N1 | C8 | 80.8° | 95.6° |
| C2 | C1 | N1 | C9 | 157.3° | 39.4° |
| C1 | C2 | N2 | C11 | 83.7° | 131.9° |
| C2 | C1 | C17 | C18 | 56.6° | 157.0° |
| C2 | C1 | C17 | H171 | 68.7° | 34.9° |
| C2 | C1 | C17 | H172 | 178.1° | 81.1° |
| C17 | C1 | N1 | HC1 | 115.6° | 111.8° |
| C17 | C1 | C2 | N2 | 176.6° | 81.9° |
| C17 | C1 | C2 | HC21 | 58.1° | 39.1° |
| C17 | C1 | C2 | HC22 | 51.4° | 153.4° |
| C17 | C1 | N1 | C8 | 44.8° | 139.9° |
| C17 | C1 | N1 | C9 | 77.2° | 85.1° |
| C1 | C17 | C18 | H171 | 125.3° | 121.2° |
| C1 | C17 | C18 | H172 | 125.3° | 121.1° |
| C1 | C17 | H171 | H172 | 116.8° | 117.5° |
| C1 | C17 | C18 | C19 | 121.4° | 90.0° |
| C1 | C17 | C18 | C23 | 58.4° | 89.9° |
| N1 | C1 | C2 | N2 | 54.5° | 154.4° |
| N1 | C1 | C2 | HC21 | 70.7° | 84.6° |
| N1 | C1 | C2 | HC22 | 179.8° | 29.7° |
| C1 | N1 | C8 | C7 | 162.6° | 78.4° |
| C1 | N1 | C8 | C9 | 120.1° | 136.1° |
| C1 | N1 | C8 | HC81 | 37.3° | 47.3° |
| C1 | N1 | C8 | HC82 | 72.1° | 159.5° |
| C1 | N1 | C9 | C10 | 149.9° | 165.0° |
| C1 | N1 | C9 | HC91 | 84.9° | 45.6° |
| C1 | N1 | C9 | HC92 | 24.6° | 75.2° |
| N1 | C1 | C17 | C18 | 176.7° | 74.8° |
| N1 | C1 | C17 | H171 | 58.1° | 163.2° |
| N1 | C1 | C17 | H172 | 51.4° | 47.1° |
| HC1 | C1 | C2 | N2 | 60.1° | 31.4° |
| HC1 | C1 | C2 | HC21 | 174.6° | 152.4° |
| HC1 | C1 | C2 | HC22 | 65.1° | 93.3° |
| HC1 | C1 | N1 | C8 | 160.4° | 28.1° |
| HC1 | C1 | N1 | C9 | 38.5° | 163.1° |
| HC1 | C1 | C17 | C18 | 62.6° | 40.0° |
| HC1 | C1 | C17 | H171 | 172.2° | 82.0° |
| HC1 | C1 | C17 | H172 | 62.7° | 161.9° |
| N2 | C2 | HC21 | HC22 | 114.9° | 118.6° |
| C2 | N2 | C3 | C4 | 87.8° | 74.6° |
| C2 | N2 | C3 | C11 | 119.2° | 121.5° |
| C2 | N2 | C3 | HC31 | 147.0° | 51.3° |
| C2 | N2 | C3 | HC32 | 37.5° | 166.7° |
| C2 | N2 | C11 | C12 | 83.9° | 177.7° |
| C2 | N2 | C11 | H111 | 41.3° | 62.9° |
| C2 | N2 | C11 | H112 | 150.8° | 58.0° |
| HC21 | C2 | N2 | C3 | 32.1° | 133.5° |
| HC21 | C2 | N2 | C11 | 151.0° | 12.4° |
| HC22 | C2 | N2 | C3 | 77.4° | 18.8° |
| HC22 | C2 | N2 | C11 | 41.5° | 102.3° |
| C4 | C3 | N2 | HC31 | 125.3° | 125.9° |
| C4 | C3 | N2 | HC32 | 125.3° | 118.8° |
| C4 | C3 | HC31 | HC32 | 116.2° | 116.1° |
| C3 | C4 | N3 | HC41 | 125.2° | 126.3° |
| C3 | C4 | N3 | HC42 | 125.3° | 121.6° |
| C3 | C4 | HC41 | HC42 | 114.7° | 115.9° |
| C3 | C4 | N3 | C5 | 156.8° | 72.3° |
| C4 | C3 | N2 | C11 | 153.0° | 163.9° |
| C3 | C4 | N3 | C13 | 84.2° | 54.6° |
| N2 | C3 | HC31 | HC32 | 116.2° | 117.1° |
| N2 | C3 | C4 | N3 | 49.5° | 162.0° |
| N2 | C3 | C4 | HC41 | 75.7° | 37.3° |
| N2 | C3 | C4 | HC42 | 174.8° | 76.3° |
| C3 | N2 | C11 | C12 | 155.5° | 60.0° |
| C3 | N2 | C11 | H111 | 79.3° | 59.4° |
| C3 | N2 | C11 | H112 | 30.2° | 179.8° |
| HC31 | C3 | C4 | N3 | 75.7° | 37.3° |
| HC31 | C3 | C4 | HC41 | 159.0° | 87.5° |
| HC31 | C3 | C4 | HC42 | 49.5° | 158.9° |
| HC31 | C3 | N2 | C11 | 27.7° | 70.2° |
| HC32 | C3 | C4 | N3 | 174.8° | 78.2° |
| HC32 | C3 | C4 | HC41 | 49.5° | 157.0° |
| HC32 | C3 | C4 | HC42 | 59.9° | 43.4° |
| HC32 | C3 | N2 | C11 | 81.7° | 45.2° |
| N3 | C4 | HC41 | HC42 | 114.8° | 114.6° |
| C4 | N3 | C5 | C6 | 81.7° | 92.6° |
| C4 | N3 | C5 | C13 | 120.6° | 127.1° |
| C4 | N3 | C5 | HC51 | 153.0° | 35.2° |
| C4 | N3 | C5 | HC52 | 43.5° | 150.6° |
| C4 | N3 | C13 | C14 | 86.2° | 171.9° |
| C4 | N3 | C13 | H131 | 39.1° | 68.6° |
| C4 | N3 | C13 | H132 | 148.6° | 52.1° |
| HC41 | C4 | N3 | C5 | 31.5° | 54.0° |
| HC41 | C4 | N3 | C13 | 150.5° | 179.0° |
| HC42 | C4 | N3 | C5 | 77.9° | 166.1° |
| HC42 | C4 | N3 | C13 | 41.1° | 66.9° |
| C6 | C5 | N3 | HC51 | 125.3° | 127.8° |
| C6 | C5 | N3 | HC52 | 125.2° | 116.8° |
| C6 | C5 | HC51 | HC52 | 116.0° | 113.0° |
| C5 | C6 | N4 | HC61 | 125.2° | 120.6° |
| C5 | C6 | N4 | HC62 | 125.3° | 124.1° |
| C5 | C6 | HC61 | HC62 | 116.3° | 115.4° |
| C5 | C6 | N4 | C7 | 159.9° | 65.1° |
| C6 | C5 | N3 | C13 | 157.7° | 140.3° |
| C5 | C6 | N4 | C15 | 82.3° | 170.6° |
| N3 | C5 | HC51 | HC52 | 116.0° | 117.8° |
| N3 | C5 | C6 | N4 | 53.6° | 59.9° |
| N3 | C5 | C6 | HC61 | 71.7° | 61.4° |
| N3 | C5 | C6 | HC62 | 178.8° | 175.3° |
| C5 | N3 | C13 | C14 | 154.5° | 60.0° |
| C5 | N3 | C13 | H131 | 80.3° | 59.5° |
| C5 | N3 | C13 | H132 | 29.2° | 179.8° |
| HC51 | C5 | C6 | N4 | 71.7° | 68.4° |
| HC51 | C5 | C6 | HC61 | 163.1° | 170.3° |
| HC51 | C5 | C6 | HC62 | 53.5° | 56.4° |
| HC51 | C5 | N3 | C13 | 32.4° | 91.9° |
| HC52 | C5 | C6 | N4 | 178.8° | 178.8° |
| HC52 | C5 | C6 | HC61 | 53.5° | 57.4° |
| HC52 | C5 | C6 | HC62 | 56.0° | 56.5° |
| HC52 | C5 | N3 | C13 | 77.1° | 23.5° |
| N4 | C6 | HC61 | HC62 | 116.2° | 117.6° |
| C6 | N4 | C7 | C8 | 86.0° | 162.8° |
| C6 | N4 | C7 | C15 | 118.7° | 123.9° |
| C6 | N4 | C7 | HC71 | 148.8° | 42.1° |
| C6 | N4 | C7 | HC72 | 39.3° | 73.9° |
| C6 | N4 | C15 | C16 | 88.8° | 60.0° |
| C6 | N4 | C15 | H151 | 36.4° | 179.4° |
| C6 | N4 | C15 | H152 | 145.9° | 59.7° |
| HC61 | C6 | N4 | C7 | 34.7° | 174.3° |
| HC61 | C6 | N4 | C15 | 152.4° | 49.9° |
| HC62 | C6 | N4 | C7 | 74.8° | 58.9° |
| HC62 | C6 | N4 | C15 | 43.0° | 65.4° |
| C8 | C7 | N4 | HC71 | 125.3° | 120.8° |
| C8 | C7 | N4 | HC72 | 125.2° | 123.2° |
| C8 | C7 | HC71 | HC72 | 116.5° | 118.4° |
| C7 | C8 | N1 | HC81 | 125.2° | 125.7° |
| C7 | C8 | N1 | HC82 | 125.3° | 122.1° |
| C7 | C8 | HC81 | HC82 | 115.5° | 115.6° |
| C7 | C8 | N1 | C9 | 77.3° | 57.7° |
| C8 | C7 | N4 | C15 | 155.4° | 73.3° |
| N4 | C7 | HC71 | HC72 | 116.6° | 119.5° |
| N4 | C7 | C8 | N1 | 50.8° | 144.1° |
| N4 | C7 | C8 | HC81 | 74.4° | 19.5° |
| N4 | C7 | C8 | HC82 | 176.1° | 93.7° |
| C7 | N4 | C15 | C16 | 155.9° | 174.5° |
| C7 | N4 | C15 | H151 | 78.8° | 55.2° |
| C7 | N4 | C15 | H152 | 30.6° | 65.7° |
| HC71 | C7 | C8 | N1 | 74.4° | 23.4° |
| HC71 | C7 | C8 | HC81 | 160.3° | 101.2° |
| HC71 | C7 | C8 | HC82 | 50.9° | 145.6° |
| HC71 | C7 | N4 | C15 | 30.1° | 166.0° |
| HC72 | C7 | C8 | N1 | 176.1° | 92.1° |
| HC72 | C7 | C8 | HC81 | 50.9° | 143.2° |
| HC72 | C7 | C8 | HC82 | 58.6° | 30.0° |
| HC72 | C7 | N4 | C15 | 79.4° | 49.9° |
| N1 | C8 | HC81 | HC82 | 115.5° | 114.8° |
| C8 | N1 | C9 | C10 | 87.4° | 60.0° |
| C8 | N1 | C9 | HC91 | 37.9° | 179.4° |
| C8 | N1 | C9 | HC92 | 147.4° | 59.8° |
| HC81 | C8 | N1 | C9 | 157.4° | 176.6° |
| HC82 | C8 | N1 | C9 | 48.0° | 64.4° |
| C10 | C9 | N1 | HC91 | 125.2° | 119.4° |
| C10 | C9 | N1 | HC92 | 125.3° | 119.8° |
| C10 | C9 | HC91 | HC92 | 116.9° | 121.3° |
| C9 | C10 | O1 | O2 | 179.9° | 180.0° |
| C9 | C10 | O2 | HO2 | 179.9° | 180.0° |
| N1 | C9 | HC91 | HC92 | 116.9° | 119.9° |
| N1 | C9 | C10 | O1 | 33.0° | 29.0° |
| N1 | C9 | C10 | O2 | 146.9° | 151.0° |
| HC91 | C9 | C10 | O1 | 158.2° | 90.0° |
| HC91 | C9 | C10 | O2 | 21.7° | 90.0° |
| HC92 | C9 | C10 | O1 | 92.3° | 148.2° |
| HC92 | C9 | C10 | O2 | 87.8° | 31.7° |
| O1 | C10 | O2 | HO2 | 0.0° | 0.0° |
| C12 | C11 | N2 | H111 | 125.3° | 119.4° |
| C12 | C11 | N2 | H112 | 125.3° | 119.8° |
| C12 | C11 | H111 | H112 | 116.8° | 121.3° |
| C11 | C12 | O3 | O4 | 178.7° | 179.9° |
| C11 | C12 | O4 | HO1 | 178.6° | 180.0° |
| N2 | C11 | H111 | H112 | 116.8° | 119.9° |
| N2 | C11 | C12 | O3 | 19.4° | 31.0° |
| N2 | C11 | C12 | O4 | 159.4° | 149.1° |
| H111 | C11 | C12 | O3 | 144.6° | 150.0° |
| H111 | C11 | C12 | O4 | 34.1° | 30.1° |
| H112 | C11 | C12 | O3 | 105.9° | 88.2° |
| H112 | C11 | C12 | O4 | 75.3° | 91.7° |
| O3 | C12 | O4 | HO1 | 0.0° | 0.1° |
| C14 | C13 | N3 | H131 | 125.3° | 119.4° |
| C14 | C13 | N3 | H132 | 125.3° | 119.8° |
| C14 | C13 | H131 | H132 | 115.8° | 121.4° |
| C13 | C14 | O5 | O6 | 178.9° | 179.9° |
| C13 | C14 | O6 | HO4 | 178.9° | 180.0° |
| N3 | C13 | H131 | H132 | 115.9° | 119.8° |
| N3 | C13 | C14 | O5 | 20.9° | 31.0° |
| N3 | C13 | C14 | O6 | 158.1° | 149.1° |
| H131 | C13 | C14 | O5 | 146.2° | 150.0° |
| H131 | C13 | C14 | O6 | 32.8° | 30.1° |
| H132 | C13 | C14 | O5 | 104.4° | 88.2° |
| H132 | C13 | C14 | O6 | 76.6° | 91.7° |
| O5 | C14 | O6 | HO4 | 0.0° | 0.1° |
| C16 | C15 | N4 | H151 | 125.2° | 119.4° |
| C16 | C15 | N4 | H152 | 125.3° | 119.7° |
| C16 | C15 | H151 | H152 | 116.7° | 121.3° |
| C15 | C16 | O7 | O8 | 179.2° | 180.0° |
| C15 | C16 | O8 | HO3 | 179.2° | 180.0° |
| N4 | C15 | H151 | H152 | 116.8° | 120.0° |
| N4 | C15 | C16 | O7 | 18.6° | 29.0° |
| N4 | C15 | C16 | O8 | 160.6° | 151.0° |
| H151 | C15 | C16 | O7 | 143.9° | 90.0° |
| H151 | C15 | C16 | O8 | 35.4° | 90.0° |
| H152 | C15 | C16 | O7 | 106.7° | 148.3° |
| H152 | C15 | C16 | O8 | 74.1° | 31.8° |
| O7 | C16 | O8 | HO3 | 0.0° | 0.0° |
| C18 | C17 | H171 | H172 | 116.8° | 120.0° |
| C17 | C18 | C19 | C23 | 179.7° | 179.9° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C17 | C18 | C19 | H19 | 0.5° | 0.1° |
| C17 | C18 | C23 | C22 | 179.5° | 180.0° |
| C17 | C18 | C23 | H23 | 0.5° | 0.0° |
| H171 | C17 | C18 | C19 | 3.9° | 31.2° |
| H171 | C17 | C18 | C23 | 176.4° | 148.9° |
| H172 | C17 | C18 | C19 | 113.4° | 149.0° |
| H172 | C17 | C18 | C23 | 66.9° | 31.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.3° | 0.1° |
| C19 | C18 | C23 | H23 | 179.7° | 179.9° |
| C23 | C18 | C19 | C20 | 0.2° | 0.1° |
| C23 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.1° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | H22 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | N5 | 179.5° | 179.9° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C20 | C21 | C22 | N5 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | N5 | C24 | 179.4° | 180.0° |
| C20 | C21 | N5 | HN5 | 0.5° | 0.0° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C21 | N5 | 0.5° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C21 | N5 | C24 | 0.2° | 0.0° |
| C22 | C21 | N5 | HN5 | 179.8° | 180.0° |
| N5 | C21 | C22 | C23 | 179.6° | 179.9° |
| N5 | C21 | C22 | H22 | 0.4° | 0.0° |
| C21 | N5 | C24 | C25 | 169.2° | 180.0° |
| C21 | N5 | C24 | HN5 | 180.0° | 180.0° |
| C21 | N5 | C24 | O9 | 11.0° | 0.9° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C25 | C24 | N5 | O9 | 179.8° | 179.1° |
| C24 | C25 | S1 | H251 | 125.3° | 119.1° |
| C24 | C25 | S1 | H252 | 125.3° | 122.5° |
| C24 | C25 | H251 | H252 | 117.5° | 121.6° |
| C24 | C25 | S1 | C26 | 178.7° | 180.0° |
| C25 | C24 | N5 | HN5 | 10.8° | 0.0° |
| N5 | C24 | C25 | S1 | 3.5° | 90.3° |
| N5 | C24 | C25 | H251 | 121.7° | 149.9° |
| N5 | C24 | C25 | H252 | 128.8° | 30.7° |
| O9 | C24 | C25 | S1 | 176.7° | 88.8° |
| O9 | C24 | C25 | H251 | 58.1° | 30.9° |
| O9 | C24 | C25 | H252 | 51.4° | 150.1° |
| O9 | C24 | N5 | HN5 | 169.0° | 179.1° |
| S1 | C25 | H251 | H252 | 117.5° | 119.3° |
| C25 | S1 | C26 | C27 | 178.9° | 178.6° |
| C25 | S1 | C26 | H261 | 55.8° | 60.0° |
| C25 | S1 | C26 | H262 | 53.7° | 57.4° |
| H251 | C25 | S1 | C26 | 53.4° | 60.9° |
| H252 | C25 | S1 | C26 | 56.1° | 57.5° |
| C27 | C26 | S1 | H261 | 125.3° | 121.5° |
| C27 | C26 | S1 | H262 | 125.3° | 121.2° |
| C27 | C26 | H261 | H262 | 118.1° | 121.1° |
| C26 | C27 | O10 | H271 | 125.3° | 123.5° |
| C26 | C27 | O10 | H272 | 125.2° | 119.2° |
| C26 | C27 | H271 | H272 | 117.2° | 120.8° |
| C26 | C27 | O10 | H10 | 180.0° | 61.9° |
| S1 | C26 | H261 | H262 | 118.1° | 116.9° |
| S1 | C26 | C27 | O10 | 179.3° | 59.8° |
| S1 | C26 | C27 | H271 | 55.4° | 62.0° |
| S1 | C26 | C27 | H272 | 54.1° | 177.9° |
| H261 | C26 | C27 | O10 | 55.4° | 60.0° |
| H261 | C26 | C27 | H271 | 69.9° | 178.2° |
| H261 | C26 | C27 | H272 | 179.4° | 58.2° |
| H262 | C26 | C27 | O10 | 54.1° | 179.7° |
| H262 | C26 | C27 | H271 | 179.3° | 57.9° |
| H262 | C26 | C27 | H272 | 71.2° | 62.1° |
| O10 | C27 | H271 | H272 | 117.2° | 116.9° |
| H271 | C27 | O10 | H10 | 54.7° | 61.6° |
| H272 | C27 | O10 | H10 | 54.8° | 178.9° |
