186
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C18 | doub | 1.22Å | 1.21Å | |
| C18 | O26 | sing | 1.35Å | 1.44Å | |
| C18 | N17 | sing | 1.35Å | 1.31Å | |
| O26 | C27 | sing | 1.45Å | 1.47Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C32 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| N17 | C13 | sing | 1.46Å | 1.39Å | |
| N17 | H17 | sing | 0.97Å | 1.02Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C16 | C20 | sing | 1.51Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C20 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C12 | O19 | doub | 1.21Å | 1.21Å | |
| C12 | N11 | sing | 1.35Å | 1.31Å | |
| N11 | C8 | sing | 1.46Å | 1.49Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C8 | C14 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C7 | C6 | doub | 1.34Å | 1.33Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.47Å | 1.45Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | O10 | doub | 1.21Å | 1.21Å | |
| C5 | C4 | sing | 1.49Å | 1.47Å | |
| C4 | O9 | doub | 1.21Å | 1.21Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C18 | O26 | 116.2° | 120.0° |
| O34 | C18 | N17 | 112.7° | 120.0° |
| O26 | C18 | N17 | 131.1° | 120.0° |
| C18 | O26 | C27 | 113.5° | 120.0° |
| C18 | N17 | C13 | 130.0° | 120.0° |
| C18 | N17 | H17 | 111.3° | 120.0° |
| O26 | C27 | C28 | 116.0° | 109.5° |
| O26 | C27 | H271 | 109.8° | 109.5° |
| O26 | C27 | H272 | 109.8° | 109.4° |
| C28 | C27 | H271 | 109.9° | 109.5° |
| C28 | C27 | H272 | 109.8° | 109.5° |
| C27 | C28 | C33 | 120.7° | 120.0° |
| C27 | C28 | C29 | 119.5° | 120.0° |
| H271 | C27 | H272 | 100.3° | 109.5° |
| C33 | C28 | C29 | 119.7° | 120.0° |
| C28 | C33 | C32 | 119.0° | 120.0° |
| C28 | C33 | H33 | 120.9° | 120.0° |
| C28 | C29 | C30 | 122.4° | 120.0° |
| C28 | C29 | H29 | 118.8° | 120.1° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C33 | C32 | C31 | 119.5° | 120.0° |
| C33 | C32 | H32 | 119.8° | 120.0° |
| C31 | C32 | H32 | 120.7° | 120.0° |
| C32 | C31 | C30 | 122.8° | 120.0° |
| C32 | C31 | H31 | 119.1° | 120.0° |
| C30 | C31 | H31 | 118.0° | 120.0° |
| C31 | C30 | C29 | 116.5° | 120.0° |
| C31 | C30 | H30 | 121.5° | 120.0° |
| C29 | C30 | H30 | 122.0° | 120.0° |
| C30 | C29 | H29 | 118.8° | 120.0° |
| C13 | N17 | H17 | 118.6° | 120.0° |
| N17 | C13 | C16 | 110.2° | 109.5° |
| N17 | C13 | C12 | 96.7° | 109.4° |
| N17 | C13 | H13 | 117.9° | 109.5° |
| C16 | C13 | C12 | 112.1° | 109.5° |
| C16 | C13 | H13 | 104.0° | 109.5° |
| C13 | C16 | C20 | 109.4° | 109.4° |
| C13 | C16 | H161 | 112.2° | 109.5° |
| C13 | C16 | H162 | 112.3° | 109.5° |
| C12 | C13 | H13 | 116.2° | 109.5° |
| C13 | C12 | O19 | 118.3° | 120.0° |
| C13 | C12 | N11 | 120.8° | 120.0° |
| C20 | C16 | H161 | 112.3° | 109.5° |
| C20 | C16 | H162 | 112.2° | 109.5° |
| C16 | C20 | C25 | 120.6° | 120.0° |
| C16 | C20 | C21 | 120.0° | 120.0° |
| H161 | C16 | H162 | 98.2° | 109.5° |
| C25 | C20 | C21 | 119.4° | 120.0° |
| C20 | C25 | C24 | 119.2° | 120.0° |
| C20 | C25 | H25 | 120.1° | 120.0° |
| C20 | C21 | C22 | 121.6° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C24 | C25 | H25 | 120.7° | 120.0° |
| C25 | C24 | C23 | 121.4° | 120.0° |
| C25 | C24 | H24 | 119.2° | 119.9° |
| C23 | C24 | H24 | 119.4° | 120.1° |
| C24 | C23 | C22 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C23 | C22 | C21 | 118.3° | 120.0° |
| C23 | C22 | H22 | 120.5° | 120.0° |
| C21 | C22 | H22 | 121.2° | 120.0° |
| C22 | C21 | H21 | 119.1° | 120.0° |
| O19 | C12 | N11 | 120.8° | 120.0° |
| C12 | N11 | C8 | 116.8° | 120.0° |
| C12 | N11 | H11 | 115.7° | 120.0° |
| C8 | N11 | H11 | 127.5° | 120.0° |
| N11 | C8 | C14 | 111.3° | 109.5° |
| N11 | C8 | C7 | 112.5° | 109.4° |
| N11 | C8 | H8 | 106.5° | 109.5° |
| C14 | C8 | C7 | 110.6° | 109.5° |
| C14 | C8 | H8 | 108.5° | 109.5° |
| C8 | C14 | H141 | 111.5° | 109.5° |
| C8 | C14 | H142 | 111.3° | 109.5° |
| C8 | C14 | H143 | 111.6° | 109.5° |
| C7 | C8 | H8 | 107.2° | 109.4° |
| C8 | C7 | C6 | 111.2° | 120.0° |
| C8 | C7 | H7 | 130.7° | 120.0° |
| H141 | C14 | H142 | 111.5° | 109.5° |
| H141 | C14 | H143 | 98.8° | 109.5° |
| H142 | C14 | H143 | 111.6° | 109.4° |
| C6 | C7 | H7 | 118.1° | 120.0° |
| C7 | C6 | C5 | 133.3° | 120.0° |
| C7 | C6 | H6 | 107.3° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C6 | C5 | O10 | 122.6° | 120.0° |
| C6 | C5 | C4 | 115.8° | 120.0° |
| O10 | C5 | C4 | 121.4° | 120.0° |
| C5 | C4 | O9 | 118.3° | 120.0° |
| C5 | C4 | H4 | 130.0° | 120.0° |
| O9 | C4 | H4 | 111.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C18 | O26 | N17 | 177.4° | 180.0° |
| O34 | C18 | O26 | C27 | 12.7° | 0.0° |
| O34 | C18 | N17 | C13 | 174.6° | 0.0° |
| O34 | C18 | N17 | H17 | 5.4° | 179.9° |
| C18 | O26 | C27 | C28 | 173.2° | 180.0° |
| C18 | O26 | C27 | H271 | 48.0° | 60.0° |
| C18 | O26 | C27 | H272 | 61.5° | 60.0° |
| O26 | C18 | N17 | C13 | 7.9° | 180.0° |
| O26 | C18 | N17 | H17 | 172.1° | 0.1° |
| N17 | C18 | O26 | C27 | 169.8° | 180.0° |
| C18 | N17 | C13 | H17 | 180.0° | 179.9° |
| C18 | N17 | C13 | C16 | 137.1° | 85.0° |
| C18 | N17 | C13 | C12 | 106.3° | 155.0° |
| C18 | N17 | C13 | H13 | 18.0° | 35.1° |
| O26 | C27 | C28 | H271 | 125.3° | 120.0° |
| O26 | C27 | C28 | H272 | 125.3° | 120.0° |
| O26 | C27 | H271 | H272 | 115.6° | 120.0° |
| O26 | C27 | C28 | C33 | 83.9° | 90.0° |
| O26 | C27 | C28 | C29 | 93.9° | 90.3° |
| C28 | C27 | H271 | H272 | 115.6° | 120.0° |
| C27 | C28 | C33 | C29 | 177.8° | 179.7° |
| C27 | C28 | C33 | C32 | 176.7° | 180.0° |
| C27 | C28 | C33 | H33 | 3.3° | 0.0° |
| C27 | C28 | C29 | C30 | 176.8° | 179.8° |
| C27 | C28 | C29 | H29 | 3.2° | 0.2° |
| H271 | C27 | C28 | C33 | 150.9° | 30.0° |
| H271 | C27 | C28 | C29 | 31.4° | 149.7° |
| H272 | C27 | C28 | C33 | 41.4° | 150.0° |
| H272 | C27 | C28 | C29 | 140.8° | 29.7° |
| C28 | C33 | C32 | H33 | 180.0° | 180.0° |
| C28 | C33 | C32 | C31 | 0.9° | 0.0° |
| C28 | C33 | C32 | H32 | 179.1° | 180.0° |
| C33 | C28 | C29 | C30 | 1.0° | 0.5° |
| C33 | C28 | C29 | H29 | 179.0° | 180.0° |
| C29 | C28 | C33 | C32 | 1.1° | 0.3° |
| C29 | C28 | C33 | H33 | 178.9° | 179.7° |
| C28 | C29 | C30 | C31 | 0.6° | 0.4° |
| C28 | C29 | C30 | H29 | 180.0° | 179.6° |
| C28 | C29 | C30 | H30 | 179.4° | 179.7° |
| C33 | C32 | C31 | H32 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 0.6° | 0.0° |
| C33 | C32 | C31 | H31 | 179.4° | 179.9° |
| H33 | C33 | C32 | C31 | 179.1° | 180.0° |
| H33 | C33 | C32 | H32 | 0.9° | 0.1° |
| C32 | C31 | C30 | H31 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.4° | 0.2° |
| C32 | C31 | C30 | H30 | 179.6° | 179.9° |
| H32 | C32 | C31 | C30 | 179.5° | 180.0° |
| H32 | C32 | C31 | H31 | 0.6° | 0.1° |
| C31 | C30 | C29 | H30 | 180.0° | 179.9° |
| C31 | C30 | C29 | H29 | 179.4° | 180.0° |
| H31 | C31 | C30 | C29 | 179.6° | 179.9° |
| H31 | C31 | C30 | H30 | 0.4° | 0.0° |
| H30 | C30 | C29 | H29 | 0.6° | 0.1° |
| N17 | C13 | C16 | C12 | 106.5° | 120.0° |
| N17 | C13 | C16 | H13 | 127.3° | 120.1° |
| N17 | C13 | C12 | H13 | 125.6° | 120.0° |
| N17 | C13 | C16 | C20 | 85.3° | 65.0° |
| N17 | C13 | C16 | H161 | 40.0° | 175.0° |
| N17 | C13 | C16 | H162 | 149.5° | 54.9° |
| N17 | C13 | C12 | O19 | 104.3° | 0.0° |
| N17 | C13 | C12 | N11 | 72.6° | 180.0° |
| H17 | N17 | C13 | C16 | 42.9° | 94.9° |
| H17 | N17 | C13 | C12 | 73.7° | 25.1° |
| H17 | N17 | C13 | H13 | 162.0° | 145.0° |
| C16 | C13 | C12 | H13 | 119.3° | 120.0° |
| C13 | C16 | C20 | H161 | 125.3° | 120.0° |
| C13 | C16 | C20 | H162 | 125.3° | 120.0° |
| C13 | C16 | H161 | H162 | 118.2° | 120.0° |
| C13 | C16 | C20 | C25 | 80.3° | 90.0° |
| C13 | C16 | C20 | C21 | 99.6° | 90.3° |
| C16 | C13 | C12 | O19 | 140.6° | 120.0° |
| C16 | C13 | C12 | N11 | 42.5° | 60.0° |
| C12 | C13 | C16 | C20 | 168.3° | 175.0° |
| C12 | C13 | C16 | H161 | 66.5° | 55.0° |
| C12 | C13 | C16 | H162 | 43.0° | 65.0° |
| C13 | C12 | O19 | N11 | 176.9° | 180.0° |
| C13 | C12 | N11 | C8 | 178.7° | 180.0° |
| C13 | C12 | N11 | H11 | 1.3° | 0.1° |
| H13 | C13 | C16 | C20 | 42.0° | 55.0° |
| H13 | C13 | C16 | H161 | 167.3° | 65.0° |
| H13 | C13 | C16 | H162 | 83.2° | 175.0° |
| H13 | C13 | C12 | O19 | 21.3° | 120.0° |
| H13 | C13 | C12 | N11 | 161.8° | 60.0° |
| C20 | C16 | H161 | H162 | 118.2° | 120.0° |
| C16 | C20 | C25 | C21 | 179.9° | 179.7° |
| C16 | C20 | C25 | C24 | 180.0° | 179.9° |
| C16 | C20 | C25 | H25 | 0.1° | 0.0° |
| C16 | C20 | C21 | C22 | 179.6° | 179.8° |
| C16 | C20 | C21 | H21 | 0.4° | 0.2° |
| H161 | C16 | C20 | C25 | 154.4° | 30.0° |
| H161 | C16 | C20 | C21 | 25.7° | 149.8° |
| H162 | C16 | C20 | C25 | 45.0° | 150.0° |
| H162 | C16 | C20 | C21 | 135.2° | 29.7° |
| C20 | C25 | C24 | H25 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.3° | 0.1° |
| C20 | C25 | C24 | H24 | 179.7° | 180.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.4° |
| C25 | C20 | C21 | H21 | 179.8° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.2° |
| C21 | C20 | C25 | H25 | 179.8° | 179.7° |
| C20 | C21 | C22 | C23 | 0.4° | 0.4° |
| C20 | C21 | C22 | H21 | 180.0° | 179.6° |
| C20 | C21 | C22 | H22 | 179.6° | 179.7° |
| C25 | C24 | C23 | H24 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C25 | C24 | C23 | H23 | 179.8° | 179.9° |
| H25 | C25 | C24 | C23 | 179.6° | 180.0° |
| H25 | C25 | C24 | H24 | 0.4° | 0.1° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.1° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| H24 | C24 | C23 | C22 | 179.9° | 180.0° |
| H24 | C24 | C23 | H23 | 0.1° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | H21 | 179.6° | 180.0° |
| H23 | C23 | C22 | C21 | 179.8° | 179.8° |
| H23 | C23 | C22 | H22 | 0.2° | 0.0° |
| H22 | C22 | C21 | H21 | 0.4° | 0.1° |
| O19 | C12 | N11 | C8 | 4.5° | 0.1° |
| O19 | C12 | N11 | H11 | 175.5° | 180.0° |
| C12 | N11 | C8 | H11 | 180.0° | 179.9° |
| C12 | N11 | C8 | C14 | 109.6° | 85.0° |
| C12 | N11 | C8 | C7 | 125.7° | 155.0° |
| C12 | N11 | C8 | H8 | 8.5° | 35.1° |
| N11 | C8 | C14 | C7 | 125.8° | 120.0° |
| N11 | C8 | C14 | H8 | 116.9° | 120.0° |
| N11 | C8 | C7 | H8 | 116.7° | 120.0° |
| N11 | C8 | C14 | H141 | 54.7° | 60.0° |
| N11 | C8 | C14 | H142 | 180.0° | 180.0° |
| N11 | C8 | C14 | H143 | 54.7° | 60.0° |
| N11 | C8 | C7 | C6 | 113.3° | 120.0° |
| N11 | C8 | C7 | H7 | 66.7° | 60.1° |
| H11 | N11 | C8 | C14 | 70.5° | 94.9° |
| H11 | N11 | C8 | C7 | 54.3° | 25.1° |
| H11 | N11 | C8 | H8 | 171.5° | 145.0° |
| C14 | C8 | C7 | H8 | 118.2° | 120.0° |
| C8 | C14 | H141 | H142 | 125.1° | 120.0° |
| C8 | C14 | H141 | H143 | 117.4° | 120.1° |
| C8 | C14 | H142 | H143 | 125.3° | 120.0° |
| C14 | C8 | C7 | C6 | 11.8° | 120.0° |
| C14 | C8 | C7 | H7 | 168.1° | 60.0° |
| C7 | C8 | C14 | H141 | 71.0° | 60.0° |
| C7 | C8 | C14 | H142 | 54.2° | 60.0° |
| C7 | C8 | C14 | H143 | 179.5° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H6 | 0.1° | 0.0° |
| H8 | C8 | C14 | H141 | 171.6° | 179.9° |
| H8 | C8 | C14 | H142 | 63.2° | 59.9° |
| H8 | C8 | C14 | H143 | 62.1° | 60.0° |
| H8 | C8 | C7 | C6 | 130.0° | 0.0° |
| H8 | C8 | C7 | H7 | 50.0° | 180.0° |
| H141 | C14 | H142 | H143 | 109.4° | 120.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | O10 | 49.9° | 0.0° |
| C7 | C6 | C5 | C4 | 133.7° | 180.0° |
| H7 | C7 | C6 | C5 | 0.1° | 0.1° |
| H7 | C7 | C6 | H6 | 179.9° | 179.9° |
| C6 | C5 | O10 | C4 | 176.1° | 180.0° |
| C6 | C5 | C4 | O9 | 138.2° | 180.0° |
| C6 | C5 | C4 | H4 | 41.9° | 0.0° |
| H6 | C6 | C5 | O10 | 130.0° | 180.0° |
| H6 | C6 | C5 | C4 | 46.3° | 0.0° |
| O10 | C5 | C4 | O9 | 45.5° | 0.0° |
| O10 | C5 | C4 | H4 | 134.5° | 180.0° |
| C5 | C4 | O9 | H4 | 180.0° | 180.0° |
