XWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | N3 | sing | 1.48Å | 1.48Å | |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| S1 | C20 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C25 | sing | 1.76Å | 1.71Å | Aromatic |
| CL1 | C25 | sing | 1.74Å | 1.80Å | |
| C2 | C5 | sing | 1.55Å | 1.52Å | |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| N3 | C7 | sing | 1.49Å | 1.48Å | |
| N3 | C8 | sing | 1.48Å | 1.47Å | |
| C4 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | C7 | sing | 1.54Å | 1.52Å | |
| C5 | C11 | sing | 1.51Å | 1.50Å | |
| C6 | N12 | sing | 1.34Å | 1.38Å | |
| C6 | O13 | doub | 1.21Å | 1.24Å | |
| C7 | C14 | sing | 1.54Å | 1.53Å | |
| C8 | C15 | sing | 1.54Å | 1.53Å | |
| N9 | O10 | sing | 1.21Å | 1.40Å | Aromatic |
| O10 | C17 | sing | 1.35Å | 1.34Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.38Å | |
| C11 | O18 | doub | 1.21Å | 1.23Å | |
| N12 | C19 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.54Å | 1.52Å | |
| C16 | C17 | doub | 1.37Å | 1.36Å | Aromatic |
| C17 | C20 | sing | 1.47Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N29 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | doub | 1.34Å | 1.37Å | Aromatic |
| N29 | C30 | sing | 1.47Å | 1.48Å | |
| N29 | C31 | sing | 1.48Å | 1.48Å | |
| N29 | C34 | sing | 1.47Å | 1.49Å | |
| C30 | C32 | sing | 1.54Å | 1.52Å | |
| C31 | C33 | sing | 1.55Å | 1.52Å | |
| C32 | C33 | sing | 1.55Å | 1.51Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | O36 | sing | 1.43Å | 1.42Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 103.0° | 105.2° |
| C2 | C1 | C4 | 113.3° | 110.3° |
| C1 | C2 | C5 | 105.2° | 105.0° |
| C1 | C2 | C6 | 114.3° | 109.4° |
| C2 | C1 | H1 | 115.0° | 110.3° |
| C1 | C2 | H2 | 107.6° | 112.5° |
| N3 | C1 | C4 | 118.5° | 110.3° |
| C1 | N3 | C7 | 104.3° | 104.6° |
| C1 | N3 | C8 | 112.2° | 109.4° |
| N3 | C1 | H1 | 109.4° | 110.3° |
| C1 | C4 | N9 | 125.8° | 126.7° |
| C1 | C4 | C16 | 123.7° | 126.7° |
| C4 | C1 | H1 | 98.2° | 110.3° |
| C20 | S1 | C25 | 86.6° | 91.1° |
| S1 | C20 | C17 | 117.3° | 125.4° |
| S1 | C20 | C22 | 115.6° | 109.3° |
| S1 | C25 | CL1 | 116.4° | 125.0° |
| S1 | C25 | C24 | 117.2° | 109.9° |
| CL1 | C25 | C24 | 126.4° | 125.0° |
| C5 | C2 | C6 | 103.7° | 103.4° |
| C2 | C5 | C7 | 104.9° | 105.2° |
| C2 | C5 | C11 | 103.2° | 103.3° |
| C2 | C5 | H5 | 116.6° | 113.3° |
| C5 | C2 | H2 | 117.4° | 112.8° |
| C2 | C6 | N12 | 110.2° | 109.3° |
| C2 | C6 | O13 | 126.9° | 125.3° |
| C6 | C2 | H2 | 108.9° | 113.1° |
| C7 | N3 | C8 | 107.2° | 104.6° |
| N3 | C7 | C5 | 106.5° | 105.1° |
| N3 | C7 | C14 | 105.6° | 104.9° |
| N3 | C7 | H7 | 115.8° | 112.2° |
| N3 | C8 | C15 | 106.3° | 105.0° |
| N3 | C8 | H82 | 110.6° | 110.3° |
| N3 | C8 | H81 | 111.2° | 110.3° |
| N9 | C4 | C16 | 110.5° | 106.7° |
| C4 | N9 | O10 | 106.9° | 112.0° |
| C4 | C16 | C17 | 103.2° | 103.8° |
| C4 | C16 | H16 | 128.4° | 128.1° |
| C7 | C5 | C11 | 110.7° | 109.2° |
| C5 | C7 | C14 | 114.9° | 109.1° |
| C5 | C7 | H7 | 106.8° | 112.9° |
| C7 | C5 | H5 | 109.8° | 112.5° |
| C5 | C11 | N12 | 110.2° | 109.4° |
| C5 | C11 | O18 | 125.9° | 125.3° |
| C11 | C5 | H5 | 111.4° | 112.6° |
| N12 | C6 | O13 | 122.7° | 125.3° |
| C6 | N12 | C11 | 107.9° | 114.5° |
| C6 | N12 | C19 | 121.2° | 122.7° |
| C7 | C14 | C15 | 105.3° | 105.4° |
| C14 | C7 | H7 | 107.6° | 112.0° |
| C7 | C14 | H141 | 110.9° | 110.2° |
| C7 | C14 | H142 | 111.8° | 110.3° |
| C8 | C15 | C14 | 106.6° | 105.1° |
| C15 | C8 | H82 | 110.5° | 110.4° |
| C15 | C8 | H81 | 111.2° | 110.3° |
| C8 | C15 | H151 | 110.5° | 110.3° |
| C8 | C15 | H152 | 111.1° | 110.4° |
| N9 | O10 | C17 | 108.0° | 111.4° |
| O10 | C17 | C16 | 111.3° | 106.1° |
| O10 | C17 | C20 | 120.5° | 127.0° |
| N12 | C11 | O18 | 123.8° | 125.3° |
| C11 | N12 | C19 | 121.8° | 122.8° |
| N12 | C19 | C21 | 117.8° | 109.5° |
| N12 | C19 | H191 | 106.8° | 109.4° |
| N12 | C19 | H192 | 104.9° | 109.5° |
| C15 | C14 | H141 | 110.9° | 110.2° |
| C15 | C14 | H142 | 111.8° | 110.3° |
| C14 | C15 | H151 | 110.4° | 110.3° |
| C14 | C15 | H152 | 111.1° | 110.3° |
| C16 | C17 | C20 | 127.8° | 126.9° |
| C17 | C16 | H16 | 128.4° | 128.1° |
| C17 | C20 | C22 | 127.1° | 125.3° |
| C19 | C21 | C23 | 106.2° | 109.5° |
| C21 | C19 | H191 | 106.8° | 109.5° |
| C21 | C19 | H192 | 104.9° | 109.5° |
| C19 | C21 | H211 | 110.6° | 109.5° |
| C19 | C21 | H212 | 111.3° | 109.5° |
| C20 | C22 | C24 | 110.8° | 114.5° |
| C20 | C22 | H22 | 124.6° | 122.8° |
| C21 | C23 | N29 | 115.9° | 109.5° |
| C23 | C21 | H211 | 110.5° | 109.5° |
| C23 | C21 | H212 | 111.3° | 109.4° |
| C21 | C23 | H231 | 107.4° | 109.5° |
| C21 | C23 | H232 | 105.9° | 109.4° |
| C22 | C24 | C25 | 109.8° | 115.2° |
| C22 | C24 | H24 | 125.1° | 122.4° |
| C24 | C22 | H22 | 124.6° | 122.7° |
| C23 | N29 | C30 | 108.7° | 109.7° |
| C23 | N29 | C31 | 108.3° | 109.7° |
| C23 | N29 | C34 | 114.1° | 109.7° |
| N29 | C23 | H231 | 107.4° | 109.5° |
| N29 | C23 | H232 | 105.9° | 109.5° |
| C25 | C24 | H24 | 125.1° | 122.4° |
| C30 | N29 | C31 | 105.3° | 108.5° |
| C30 | N29 | C34 | 109.5° | 109.7° |
| N29 | C30 | C32 | 109.3° | 107.2° |
| N29 | C30 | H301 | 109.5° | 109.9° |
| N29 | C30 | H302 | 109.6° | 109.9° |
| C31 | N29 | C34 | 110.6° | 109.5° |
| N29 | C31 | C33 | 106.9° | 104.8° |
| N29 | C31 | H311 | 110.3° | 110.4° |
| N29 | C31 | H312 | 110.9° | 110.4° |
| N29 | C34 | C35 | 114.6° | 109.4° |
| N29 | C34 | H341 | 107.8° | 109.4° |
| N29 | C34 | H342 | 106.6° | 109.5° |
| C30 | C32 | C33 | 105.4° | 103.0° |
| C32 | C30 | H301 | 109.5° | 109.9° |
| C32 | C30 | H302 | 109.6° | 109.9° |
| C30 | C32 | H321 | 110.9° | 110.7° |
| C30 | C32 | H322 | 111.8° | 110.9° |
| C31 | C33 | C32 | 103.8° | 101.6° |
| C33 | C31 | H311 | 110.3° | 110.4° |
| C33 | C31 | H312 | 110.9° | 110.3° |
| C31 | C33 | H331 | 111.4° | 111.0° |
| C31 | C33 | H332 | 112.6° | 111.0° |
| C32 | C33 | H331 | 111.4° | 111.0° |
| C32 | C33 | H332 | 112.6° | 111.0° |
| C33 | C32 | H321 | 110.8° | 110.7° |
| C33 | C32 | H322 | 111.7° | 110.7° |
| C34 | C35 | O36 | 109.1° | 109.5° |
| C35 | C34 | H341 | 107.8° | 109.4° |
| C35 | C34 | H342 | 106.6° | 109.5° |
| C34 | C35 | H351 | 109.6° | 109.4° |
| C34 | C35 | H352 | 109.7° | 109.4° |
| O36 | C35 | H351 | 109.6° | 109.6° |
| O36 | C35 | H352 | 109.7° | 109.5° |
| C35 | O36 | H36 | 109.5° | 114.0° |
| H82 | C8 | H81 | 107.0° | 110.4° |
| H141 | C14 | H142 | 106.3° | 110.3° |
| H151 | C15 | H152 | 107.3° | 110.3° |
| H191 | C19 | H192 | 116.2° | 109.5° |
| H211 | C21 | H212 | 107.0° | 109.4° |
| H231 | C23 | H232 | 114.6° | 109.4° |
| H341 | C34 | H342 | 113.6° | 109.5° |
| H311 | C31 | H312 | 107.5° | 110.4° |
| H301 | C30 | H302 | 109.4° | 110.0° |
| H351 | C35 | H352 | 109.2° | 109.5° |
| H331 | C33 | H332 | 105.2° | 110.9° |
| H321 | C32 | H322 | 106.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 125.9° | 118.9° |
| C2 | C1 | N3 | H1 | 122.8° | 118.9° |
| C2 | C1 | C4 | H1 | 121.8° | 122.0° |
| C1 | C2 | C5 | C6 | 120.3° | 114.7° |
| C1 | C2 | C5 | H2 | 119.5° | 122.8° |
| C1 | C2 | C6 | H2 | 120.3° | 126.3° |
| C2 | C1 | N3 | C7 | 40.6° | 37.9° |
| C2 | C1 | N3 | C8 | 156.3° | 149.5° |
| C2 | C1 | C4 | N9 | 76.7° | 55.0° |
| C2 | C1 | C4 | C16 | 103.9° | 125.0° |
| C1 | C2 | C5 | C7 | 10.6° | 0.7° |
| C1 | C2 | C5 | C11 | 126.6° | 115.2° |
| C1 | C2 | C6 | N12 | 106.9° | 111.9° |
| C1 | C2 | C6 | O13 | 68.6° | 68.0° |
| C1 | C2 | C5 | H5 | 111.0° | 122.6° |
| N3 | C1 | C4 | H1 | 117.4° | 122.2° |
| N3 | C1 | C2 | C5 | 31.5° | 23.5° |
| N3 | C1 | C2 | C6 | 81.6° | 87.0° |
| C1 | N3 | C7 | C8 | 119.1° | 115.0° |
| N3 | C1 | C4 | N9 | 162.5° | 60.8° |
| N3 | C1 | C4 | C16 | 16.9° | 119.2° |
| C1 | N3 | C7 | C5 | 34.6° | 37.4° |
| C1 | N3 | C7 | C14 | 87.9° | 77.6° |
| C1 | N3 | C8 | C15 | 87.9° | 73.6° |
| C1 | N3 | C7 | H7 | 153.1° | 160.5° |
| C1 | N3 | C8 | H82 | 152.1° | 167.5° |
| C1 | N3 | C8 | H81 | 33.3° | 45.3° |
| N3 | C1 | C2 | H2 | 157.4° | 146.5° |
| C4 | C1 | C2 | C5 | 160.7° | 142.4° |
| C4 | C1 | C2 | C6 | 47.6° | 32.0° |
| C4 | C1 | N3 | C7 | 166.5° | 156.9° |
| C4 | C1 | N3 | C8 | 77.8° | 91.6° |
| C1 | C4 | N9 | C16 | 179.5° | 180.0° |
| C1 | C4 | N9 | O10 | 179.4° | 179.9° |
| C1 | C4 | C16 | C17 | 178.5° | 179.8° |
| C1 | C4 | C16 | H16 | 1.5° | 0.1° |
| C4 | C1 | C2 | H2 | 73.4° | 94.6° |
| C20 | S1 | C25 | CL1 | 179.2° | 179.9° |
| S1 | C20 | C17 | O10 | 22.7° | 179.7° |
| S1 | C20 | C17 | C16 | 149.2° | 0.1° |
| S1 | C20 | C17 | C22 | 176.9° | 179.6° |
| S1 | C20 | C22 | C24 | 0.7° | 0.3° |
| C20 | S1 | C25 | C24 | 1.9° | 0.3° |
| S1 | C20 | C22 | H22 | 179.4° | 179.8° |
| S1 | C25 | CL1 | C24 | 178.7° | 179.7° |
| C25 | S1 | C20 | C17 | 176.6° | 180.0° |
| C25 | S1 | C20 | C22 | 0.7° | 0.3° |
| S1 | C25 | C24 | C22 | 2.7° | 0.2° |
| S1 | C25 | C24 | H24 | 177.4° | 179.8° |
| CL1 | C25 | C24 | C22 | 178.6° | 180.0° |
| CL1 | C25 | C24 | H24 | 1.4° | 0.0° |
| C5 | C2 | C6 | H2 | 125.8° | 122.3° |
| C2 | C5 | C7 | N3 | 14.2° | 22.1° |
| C2 | C5 | C7 | C11 | 110.7° | 110.4° |
| C2 | C5 | C7 | H5 | 126.0° | 123.8° |
| C2 | C5 | C11 | H5 | 125.8° | 122.6° |
| C5 | C2 | C6 | N12 | 7.1° | 0.5° |
| C5 | C2 | C6 | O13 | 177.5° | 179.5° |
| C2 | C5 | C7 | C14 | 102.2° | 90.0° |
| C2 | C5 | C11 | N12 | 18.2° | 0.5° |
| C2 | C5 | C11 | O18 | 165.4° | 179.4° |
| C5 | C2 | C1 | H1 | 87.5° | 95.5° |
| C2 | C5 | C7 | H7 | 138.5° | 144.7° |
| C6 | C2 | C5 | C7 | 109.7° | 114.0° |
| C6 | C2 | C5 | C11 | 6.3° | 0.6° |
| C2 | C6 | N12 | O13 | 175.7° | 180.0° |
| C2 | C6 | N12 | C11 | 18.9° | 0.2° |
| C2 | C6 | N12 | C19 | 166.4° | 179.8° |
| C6 | C2 | C1 | H1 | 159.5° | 154.1° |
| C6 | C2 | C5 | H5 | 128.7° | 122.7° |
| N3 | C7 | C5 | C14 | 116.5° | 112.1° |
| N3 | C7 | C5 | H7 | 124.3° | 122.6° |
| N3 | C7 | C5 | C11 | 96.4° | 88.3° |
| N3 | C7 | C14 | H7 | 124.3° | 122.0° |
| C7 | N3 | C8 | C15 | 26.0° | 38.0° |
| N3 | C7 | C14 | C15 | 23.8° | 22.1° |
| C7 | N3 | C1 | H1 | 82.2° | 81.0° |
| C7 | N3 | C8 | H82 | 94.0° | 80.9° |
| C7 | N3 | C8 | H81 | 147.2° | 156.9° |
| N3 | C7 | C5 | H5 | 140.2° | 145.8° |
| N3 | C7 | C14 | H141 | 96.2° | 96.9° |
| N3 | C7 | C14 | H142 | 145.4° | 141.1° |
| C8 | N3 | C7 | C5 | 153.7° | 152.4° |
| C8 | N3 | C7 | C14 | 31.2° | 37.4° |
| N3 | C8 | C15 | H82 | 120.0° | 118.8° |
| N3 | C8 | C15 | H81 | 121.2° | 118.9° |
| N3 | C8 | C15 | C14 | 10.5° | 23.5° |
| C8 | N3 | C1 | H1 | 33.5° | 30.6° |
| C8 | N3 | C7 | H7 | 87.8° | 84.5° |
| N3 | C8 | H82 | H81 | 121.3° | 122.2° |
| N3 | C8 | C15 | H151 | 130.5° | 95.4° |
| N3 | C8 | C15 | H152 | 110.5° | 142.4° |
| C4 | N9 | O10 | C17 | 2.9° | 0.1° |
| N9 | C4 | C16 | C17 | 1.0° | 0.2° |
| N9 | C4 | C16 | H16 | 179.0° | 179.9° |
| N9 | C4 | C1 | H1 | 45.2° | 177.1° |
| C16 | C4 | N9 | O10 | 1.1° | 0.1° |
| C4 | C16 | C17 | O10 | 2.9° | 0.3° |
| C4 | C16 | C17 | H16 | 180.0° | 179.9° |
| C4 | C16 | C17 | C20 | 175.4° | 180.0° |
| C16 | C4 | C1 | H1 | 134.3° | 2.9° |
| C7 | C5 | C11 | H5 | 122.4° | 125.8° |
| C5 | C7 | C14 | H7 | 118.7° | 125.8° |
| C7 | C5 | C11 | N12 | 93.6° | 111.1° |
| C7 | C5 | C11 | O18 | 82.8° | 69.0° |
| C5 | C7 | C14 | C15 | 140.7° | 134.3° |
| C7 | C5 | C2 | H2 | 130.1° | 123.6° |
| C5 | C7 | C14 | H141 | 20.7° | 15.3° |
| C5 | C7 | C14 | H142 | 97.7° | 106.7° |
| C5 | C11 | N12 | C6 | 23.4° | 0.2° |
| C11 | C5 | C7 | C14 | 147.1° | 159.6° |
| C5 | C11 | N12 | O18 | 176.5° | 179.9° |
| C5 | C11 | N12 | C19 | 170.7° | 179.9° |
| C11 | C5 | C7 | H7 | 27.9° | 34.4° |
| C11 | C5 | C2 | H2 | 113.9° | 121.9° |
| C6 | N12 | C11 | C19 | 147.3° | 180.0° |
| C6 | N12 | C11 | O18 | 160.0° | 179.7° |
| C6 | N12 | C19 | C21 | 66.3° | 90.1° |
| N12 | C6 | C2 | H2 | 132.9° | 121.8° |
| C6 | N12 | C19 | H191 | 53.7° | 150.0° |
| C6 | N12 | C19 | H192 | 177.6° | 30.0° |
| O13 | C6 | N12 | C11 | 165.5° | 179.8° |
| O13 | C6 | N12 | C19 | 17.9° | 0.3° |
| O13 | C6 | C2 | H2 | 51.7° | 58.3° |
| C7 | C14 | C15 | C8 | 8.1° | 0.8° |
| C7 | C14 | C15 | H141 | 120.0° | 118.9° |
| C7 | C14 | C15 | H142 | 121.6° | 119.0° |
| C14 | C7 | C5 | H5 | 23.8° | 33.8° |
| C7 | C14 | H141 | H142 | 121.7° | 122.1° |
| C7 | C14 | C15 | H151 | 111.9° | 118.1° |
| C7 | C14 | C15 | H152 | 129.2° | 119.8° |
| C8 | C15 | C14 | H151 | 120.0° | 118.9° |
| C8 | C15 | C14 | H152 | 121.1° | 119.0° |
| C15 | C8 | H82 | H81 | 121.3° | 122.2° |
| C8 | C15 | C14 | H141 | 111.9° | 119.7° |
| C8 | C15 | C14 | H142 | 129.7° | 118.2° |
| C8 | C15 | H151 | H152 | 121.2° | 122.3° |
| N9 | O10 | C17 | C16 | 3.7° | 0.2° |
| N9 | O10 | C17 | C20 | 176.8° | 179.9° |
| O10 | C17 | C16 | C20 | 172.4° | 179.7° |
| O10 | C17 | C20 | C22 | 160.4° | 0.7° |
| O10 | C17 | C16 | H16 | 177.1° | 179.8° |
| C11 | N12 | C19 | C21 | 76.7° | 90.0° |
| N12 | C11 | C5 | H5 | 144.0° | 123.1° |
| C11 | N12 | C19 | H191 | 163.3° | 30.0° |
| C11 | N12 | C19 | H192 | 39.4° | 150.0° |
| O18 | C11 | N12 | C19 | 12.8° | 0.2° |
| O18 | C11 | C5 | H5 | 39.6° | 56.8° |
| N12 | C19 | C21 | H191 | 120.0° | 119.9° |
| N12 | C19 | C21 | H192 | 116.1° | 120.1° |
| N12 | C19 | C21 | C23 | 176.5° | 179.9° |
| N12 | C19 | H191 | H192 | 116.6° | 120.0° |
| N12 | C19 | C21 | H211 | 56.5° | 60.0° |
| N12 | C19 | C21 | H212 | 62.2° | 59.9° |
| C15 | C14 | C7 | H7 | 100.5° | 99.9° |
| C14 | C15 | C8 | H82 | 109.5° | 95.3° |
| C14 | C15 | C8 | H81 | 131.8° | 142.4° |
| C15 | C14 | H141 | H142 | 121.7° | 122.0° |
| C14 | C15 | H151 | H152 | 121.2° | 122.0° |
| C16 | C17 | C20 | C22 | 27.8° | 179.6° |
| C17 | C20 | C22 | C24 | 177.6° | 179.9° |
| C17 | C20 | C22 | H22 | 2.4° | 0.1° |
| C20 | C17 | C16 | H16 | 4.7° | 0.1° |
| C19 | C21 | C23 | H211 | 120.0° | 120.0° |
| C19 | C21 | C23 | H212 | 121.2° | 120.0° |
| C19 | C21 | C23 | N29 | 177.2° | 174.6° |
| C21 | C19 | H191 | H192 | 116.6° | 120.0° |
| C19 | C21 | H211 | H212 | 121.3° | 120.0° |
| C19 | C21 | C23 | H231 | 62.8° | 65.3° |
| C19 | C21 | C23 | H232 | 60.1° | 54.7° |
| C20 | C22 | C24 | H22 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 2.0° | 0.0° |
| C20 | C22 | C24 | H24 | 178.0° | 180.0° |
| C21 | C23 | N29 | H231 | 120.0° | 120.1° |
| C21 | C23 | N29 | H232 | 117.1° | 119.9° |
| C21 | C23 | N29 | C30 | 68.5° | 176.4° |
| C21 | C23 | N29 | C31 | 177.6° | 64.5° |
| C21 | C23 | N29 | C34 | 54.0° | 55.9° |
| C23 | C21 | C19 | H191 | 63.5° | 60.0° |
| C23 | C21 | C19 | H192 | 60.4° | 60.0° |
| C23 | C21 | H211 | H212 | 121.3° | 120.0° |
| C21 | C23 | H231 | H232 | 117.4° | 119.9° |
| C22 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | N29 | C30 | C31 | 115.9° | 119.8° |
| C23 | N29 | C30 | C34 | 125.2° | 120.5° |
| C23 | N29 | C31 | C34 | 125.7° | 120.5° |
| C23 | N29 | C30 | C32 | 104.3° | 120.8° |
| C23 | N29 | C31 | C33 | 89.6° | 143.9° |
| C23 | N29 | C34 | C35 | 50.3° | 53.7° |
| N29 | C23 | C21 | H211 | 57.2° | 54.6° |
| N29 | C23 | C21 | H212 | 61.6° | 65.3° |
| N29 | C23 | H231 | H232 | 117.4° | 120.0° |
| C23 | N29 | C34 | H341 | 69.7° | 173.6° |
| C23 | N29 | C34 | H342 | 168.0° | 66.3° |
| C23 | N29 | C31 | H311 | 30.4° | 25.0° |
| C23 | N29 | C31 | H312 | 149.4° | 97.3° |
| C23 | N29 | C30 | H301 | 135.7° | 119.7° |
| C23 | N29 | C30 | H302 | 15.7° | 1.4° |
| C25 | C24 | C22 | H22 | 178.0° | 180.0° |
| C30 | N29 | C31 | C34 | 118.1° | 119.7° |
| N29 | C30 | C32 | H301 | 120.0° | 119.4° |
| N29 | C30 | C32 | H302 | 120.0° | 119.4° |
| C30 | N29 | C31 | C33 | 26.6° | 24.1° |
| N29 | C30 | C32 | C33 | 7.8° | 22.3° |
| C30 | N29 | C34 | C35 | 172.3° | 66.8° |
| C30 | N29 | C23 | H231 | 51.5° | 56.3° |
| C30 | N29 | C23 | H232 | 174.4° | 63.7° |
| C30 | N29 | C34 | H341 | 52.3° | 53.1° |
| C30 | N29 | C34 | H342 | 70.0° | 173.2° |
| C30 | N29 | C31 | H311 | 146.6° | 94.8° |
| C30 | N29 | C31 | H312 | 94.4° | 142.9° |
| N29 | C30 | H301 | H302 | 120.1° | 121.1° |
| N29 | C30 | C32 | H321 | 112.2° | 96.1° |
| N29 | C30 | C32 | H322 | 129.3° | 140.8° |
| C31 | N29 | C30 | C32 | 11.6° | 1.0° |
| N29 | C31 | C33 | H311 | 120.0° | 118.9° |
| N29 | C31 | C33 | H312 | 121.0° | 118.8° |
| N29 | C31 | C33 | C32 | 31.3° | 37.1° |
| C31 | N29 | C34 | C35 | 72.1° | 174.2° |
| C31 | N29 | C23 | H231 | 62.4° | 175.4° |
| C31 | N29 | C23 | H232 | 60.5° | 55.4° |
| C31 | N29 | C34 | H341 | 167.9° | 65.9° |
| C31 | N29 | C34 | H342 | 45.6° | 54.2° |
| N29 | C31 | H311 | H312 | 121.1° | 122.3° |
| C31 | N29 | C30 | H301 | 108.4° | 120.4° |
| C31 | N29 | C30 | H302 | 131.6° | 118.4° |
| N29 | C31 | C33 | H331 | 88.7° | 155.2° |
| N29 | C31 | C33 | H332 | 153.4° | 81.0° |
| C34 | N29 | C30 | C32 | 130.5° | 118.6° |
| C34 | N29 | C31 | C33 | 144.7° | 95.6° |
| N29 | C34 | C35 | H341 | 120.0° | 119.9° |
| N29 | C34 | C35 | H342 | 117.7° | 120.0° |
| N29 | C34 | C35 | O36 | 67.0° | 65.8° |
| C34 | N29 | C23 | H231 | 174.0° | 64.2° |
| C34 | N29 | C23 | H232 | 63.1° | 175.8° |
| N29 | C34 | H341 | H342 | 117.9° | 120.0° |
| C34 | N29 | C31 | H311 | 95.3° | 145.5° |
| C34 | N29 | C31 | H312 | 23.7° | 23.2° |
| C34 | N29 | C30 | H301 | 10.5° | 0.8° |
| C34 | N29 | C30 | H302 | 109.5° | 121.9° |
| N29 | C34 | C35 | H351 | 53.0° | 174.1° |
| N29 | C34 | C35 | H352 | 172.8° | 54.2° |
| C30 | C32 | C33 | C31 | 23.3° | 35.6° |
| C30 | C32 | C33 | H321 | 120.0° | 118.3° |
| C30 | C32 | C33 | H322 | 121.6° | 118.6° |
| C32 | C30 | H301 | H302 | 120.1° | 121.1° |
| C30 | C32 | C33 | H331 | 96.7° | 153.7° |
| C30 | C32 | C33 | H332 | 145.4° | 82.5° |
| C30 | C32 | H321 | H322 | 121.7° | 123.3° |
| C31 | C33 | C32 | H331 | 120.0° | 118.1° |
| C31 | C33 | C32 | H332 | 122.1° | 118.1° |
| C33 | C31 | H311 | H312 | 121.0° | 122.2° |
| C31 | C33 | H331 | H332 | 122.3° | 123.9° |
| C31 | C33 | C32 | H321 | 96.7° | 82.7° |
| C31 | C33 | C32 | H322 | 144.9° | 154.2° |
| C32 | C33 | C31 | H311 | 151.3° | 81.8° |
| C32 | C33 | C31 | H312 | 89.7° | 155.9° |
| C33 | C32 | C30 | H301 | 127.8° | 97.2° |
| C33 | C32 | C30 | H302 | 112.3° | 141.7° |
| C32 | C33 | H331 | H332 | 122.3° | 123.9° |
| C33 | C32 | H321 | H322 | 121.6° | 123.1° |
| C34 | C35 | O36 | H351 | 120.0° | 120.0° |
| C34 | C35 | O36 | H352 | 120.2° | 120.0° |
| C35 | C34 | H341 | H342 | 117.9° | 120.0° |
| C34 | C35 | H351 | H352 | 120.2° | 119.9° |
| C34 | C35 | O36 | H36 | 101.0° | 175.1° |
| O36 | C35 | C34 | H341 | 173.0° | 54.1° |
| O36 | C35 | C34 | H342 | 50.7° | 174.2° |
| O36 | C35 | H351 | H352 | 120.2° | 120.0° |
| H24 | C24 | C22 | H22 | 2.0° | 0.0° |
| H1 | C1 | C2 | H2 | 38.5° | 27.5° |
| H7 | C7 | C5 | H5 | 95.4° | 91.5° |
| H7 | C7 | C14 | H141 | 139.5° | 141.1° |
| H7 | C7 | C14 | H142 | 21.1° | 19.1° |
| H82 | C8 | C15 | H151 | 10.5° | 145.8° |
| H82 | C8 | C15 | H152 | 129.4° | 23.6° |
| H81 | C8 | C15 | H151 | 108.2° | 23.5° |
| H81 | C8 | C15 | H152 | 10.7° | 98.7° |
| H5 | C5 | C2 | H2 | 8.5° | 0.3° |
| H141 | C14 | C15 | H151 | 128.1° | 0.8° |
| H141 | C14 | C15 | H152 | 9.2° | 121.2° |
| H142 | C14 | C15 | H151 | 9.7° | 122.8° |
| H142 | C14 | C15 | H152 | 109.2° | 0.8° |
| H191 | C19 | C21 | H211 | 176.5° | 180.0° |
| H191 | C19 | C21 | H212 | 57.8° | 60.0° |
| H192 | C19 | C21 | H211 | 59.6° | 60.0° |
| H192 | C19 | C21 | H212 | 178.4° | 180.0° |
| H211 | C21 | C23 | H231 | 177.2° | 174.7° |
| H211 | C21 | C23 | H232 | 59.9° | 65.3° |
| H212 | C21 | C23 | H231 | 58.5° | 54.7° |
| H212 | C21 | C23 | H232 | 178.6° | 174.7° |
| H341 | C34 | C35 | H351 | 67.0° | 65.9° |
| H341 | C34 | C35 | H352 | 52.8° | 174.1° |
| H342 | C34 | C35 | H351 | 170.7° | 54.1° |
| H342 | C34 | C35 | H352 | 69.5° | 65.8° |
| H311 | C31 | C33 | H331 | 31.3° | 36.3° |
| H311 | C31 | C33 | H332 | 86.6° | 160.1° |
| H312 | C31 | C33 | H331 | 150.3° | 86.0° |
| H312 | C31 | C33 | H332 | 32.4° | 37.8° |
| H301 | C30 | C32 | H321 | 7.8° | 144.5° |
| H301 | C30 | C32 | H322 | 110.7° | 21.3° |
| H302 | C30 | C32 | H321 | 127.7° | 23.3° |
| H302 | C30 | C32 | H322 | 9.3° | 99.8° |
| H351 | C35 | O36 | H36 | 19.0° | 64.9° |
| H352 | C35 | O36 | H36 | 138.8° | 55.1° |
| H331 | C33 | C32 | H321 | 143.3° | 35.4° |
| H331 | C33 | C32 | H322 | 24.9° | 87.7° |
| H332 | C33 | C32 | H321 | 25.4° | 159.2° |
| H332 | C33 | C32 | H322 | 93.0° | 36.1° |
