703
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N7 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.53Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N7 | O8 | doub | 1.22Å | 1.26Å | |
| N7 | O9 | sing | 1.22Å | 1.25Å | |
| C10 | S11 | sing | 1.78Å | 1.73Å | Aromatic |
| C10 | C14 | doub | 1.37Å | 1.44Å | Aromatic |
| S11 | C12 | sing | 1.77Å | 1.72Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | N15 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N15 | C16 | sing | 1.38Å | 1.30Å | Aromatic |
| N15 | C18 | sing | 1.34Å | 1.36Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.42Å | 1.43Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | N19 | sing | 1.34Å | 1.41Å | |
| C18 | S21 | doub | 1.71Å | 1.75Å | |
| N19 | C20 | sing | 1.35Å | 1.41Å | |
| N19 | C23 | sing | 1.47Å | 1.49Å | |
| C20 | O22 | doub | 1.22Å | 1.33Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | N26 | sing | 1.47Å | 1.50Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| N26 | C27 | sing | 1.47Å | 1.49Å | |
| N26 | C31 | sing | 1.47Å | 1.49Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | O29 | sing | 1.43Å | 1.45Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| O29 | C30 | sing | 1.43Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.6° | 120.2° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.2° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C6 | C1 | H1 | 122.7° | 120.0° |
| C1 | C6 | C5 | 121.6° | 119.8° |
| C1 | C6 | H6 | 119.4° | 120.1° |
| C3 | C2 | H2 | 119.2° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.2° |
| C2 | C3 | N7 | 125.4° | 119.9° |
| C4 | C3 | N7 | 113.8° | 119.9° |
| C3 | C4 | C5 | 123.8° | 119.8° |
| C3 | C4 | H4 | 117.9° | 120.1° |
| C3 | N7 | O8 | 118.3° | 120.0° |
| C3 | N7 | O9 | 114.7° | 120.0° |
| C5 | C4 | H4 | 118.2° | 120.1° |
| C4 | C5 | C6 | 116.9° | 119.7° |
| C4 | C5 | C10 | 106.0° | 120.1° |
| C6 | C5 | C10 | 137.1° | 120.1° |
| C5 | C6 | H6 | 119.0° | 120.1° |
| C5 | C10 | S11 | 117.9° | 128.7° |
| C5 | C10 | C14 | 131.2° | 128.7° |
| O8 | N7 | O9 | 126.9° | 120.0° |
| S11 | C10 | C14 | 109.0° | 102.5° |
| C10 | S11 | C12 | 98.6° | 98.2° |
| C10 | C14 | C13 | 111.6° | 119.9° |
| C10 | C14 | H14 | 123.5° | 120.1° |
| S11 | C12 | C13 | 106.2° | 103.4° |
| S11 | C12 | C17 | 141.1° | 147.2° |
| C13 | C12 | C17 | 112.6° | 109.4° |
| C12 | C13 | C14 | 114.6° | 116.0° |
| C12 | C13 | N15 | 97.1° | 105.6° |
| C12 | C17 | C16 | 101.4° | 107.5° |
| C12 | C17 | H17 | 130.6° | 126.2° |
| C14 | C13 | N15 | 148.1° | 138.4° |
| C13 | C14 | H14 | 124.9° | 120.0° |
| C13 | N15 | C16 | 119.3° | 109.0° |
| C13 | N15 | C18 | 136.1° | 143.1° |
| C16 | N15 | C18 | 104.3° | 107.9° |
| N15 | C16 | C17 | 109.4° | 108.5° |
| N15 | C16 | C20 | 113.3° | 106.4° |
| N15 | C18 | N19 | 114.5° | 109.7° |
| N15 | C18 | S21 | 121.0° | 125.2° |
| C17 | C16 | C20 | 137.0° | 145.2° |
| C16 | C17 | H17 | 128.0° | 126.2° |
| C16 | C20 | N19 | 105.1° | 106.8° |
| C16 | C20 | O22 | 128.6° | 126.6° |
| N19 | C18 | S21 | 124.5° | 125.1° |
| C18 | N19 | C20 | 102.7° | 109.3° |
| C18 | N19 | C23 | 127.8° | 125.3° |
| C20 | N19 | C23 | 129.1° | 125.4° |
| N19 | C20 | O22 | 126.1° | 126.6° |
| N19 | C23 | C24 | 115.9° | 109.4° |
| N19 | C23 | H231 | 109.9° | 109.5° |
| N19 | C23 | H232 | 109.9° | 109.5° |
| C24 | C23 | H231 | 109.9° | 109.4° |
| C24 | C23 | H232 | 109.9° | 109.5° |
| C23 | C24 | C25 | 111.9° | 109.5° |
| C23 | C24 | H241 | 111.3° | 109.4° |
| C23 | C24 | H242 | 111.2° | 109.4° |
| H231 | C23 | H232 | 100.3° | 109.4° |
| C25 | C24 | H241 | 111.3° | 109.5° |
| C25 | C24 | H242 | 111.3° | 109.5° |
| C24 | C25 | N26 | 112.5° | 109.5° |
| C24 | C25 | H251 | 111.1° | 109.4° |
| C24 | C25 | H252 | 111.1° | 109.4° |
| H241 | C24 | H242 | 99.1° | 109.5° |
| N26 | C25 | H251 | 111.1° | 109.5° |
| N26 | C25 | H252 | 111.1° | 109.5° |
| C25 | N26 | C27 | 114.3° | 106.7° |
| C25 | N26 | C31 | 116.8° | 106.7° |
| H251 | C25 | H252 | 99.2° | 109.5° |
| C27 | N26 | C31 | 109.2° | 106.7° |
| N26 | C27 | C28 | 112.9° | 109.5° |
| N26 | C27 | H271 | 110.9° | 109.4° |
| N26 | C27 | H272 | 110.9° | 109.5° |
| N26 | C31 | C30 | 110.7° | 109.6° |
| N26 | C31 | H311 | 111.7° | 109.5° |
| N26 | C31 | H312 | 111.7° | 109.5° |
| C28 | C27 | H271 | 111.0° | 109.5° |
| C28 | C27 | H272 | 111.0° | 109.4° |
| C27 | C28 | O29 | 111.1° | 109.7° |
| C27 | C28 | H281 | 111.6° | 109.5° |
| C27 | C28 | H282 | 111.5° | 109.5° |
| H271 | C27 | H272 | 99.3° | 109.5° |
| O29 | C28 | H281 | 111.6° | 109.4° |
| O29 | C28 | H282 | 111.6° | 109.4° |
| C28 | O29 | C30 | 110.9° | 107.2° |
| H281 | C28 | H282 | 98.8° | 109.4° |
| O29 | C30 | C31 | 112.7° | 109.7° |
| O29 | C30 | H301 | 111.1° | 109.4° |
| O29 | C30 | H302 | 111.0° | 109.4° |
| C31 | C30 | H301 | 111.0° | 109.5° |
| C31 | C30 | H302 | 111.0° | 109.4° |
| C30 | C31 | H311 | 111.8° | 109.5° |
| C30 | C31 | H312 | 111.8° | 109.5° |
| H301 | C30 | H302 | 99.4° | 109.4° |
| H311 | C31 | H312 | 98.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 5.4° | 0.2° |
| C1 | C2 | C3 | N7 | 162.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C6 | C1 | C2 | C3 | 4.4° | 0.1° |
| C6 | C1 | C2 | H2 | 175.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 178.4° | 180.0° |
| H1 | C1 | C2 | C3 | 175.7° | 180.0° |
| H1 | C1 | C2 | H2 | 4.4° | 0.0° |
| H1 | C1 | C6 | C5 | 179.6° | 180.0° |
| H1 | C1 | C6 | H6 | 0.4° | 0.0° |
| C2 | C3 | C4 | N7 | 169.3° | 179.7° |
| C2 | C3 | C4 | C5 | 2.2° | 0.5° |
| C2 | C3 | C4 | H4 | 177.8° | 180.0° |
| C2 | C3 | N7 | O8 | 159.6° | 179.7° |
| C2 | C3 | N7 | O9 | 23.9° | 0.0° |
| H2 | C2 | C3 | C4 | 174.6° | 179.7° |
| H2 | C2 | C3 | N7 | 17.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 1.7° | 0.5° |
| C3 | C4 | C5 | C10 | 179.0° | 179.7° |
| C4 | C3 | N7 | O8 | 31.7° | 0.6° |
| C4 | C3 | N7 | O9 | 144.8° | 179.7° |
| N7 | C3 | C4 | C5 | 167.1° | 179.7° |
| N7 | C3 | C4 | H4 | 12.9° | 0.3° |
| C3 | N7 | O8 | O9 | 176.0° | 179.7° |
| C4 | C5 | C6 | C10 | 179.0° | 179.8° |
| C4 | C5 | C6 | H6 | 177.5° | 179.8° |
| C4 | C5 | C10 | S11 | 53.1° | 39.4° |
| C4 | C5 | C10 | C14 | 109.1° | 140.2° |
| H4 | C4 | C5 | C6 | 178.3° | 180.0° |
| H4 | C4 | C5 | C10 | 1.0° | 0.2° |
| C6 | C5 | C10 | S11 | 126.0° | 140.3° |
| C6 | C5 | C10 | C14 | 71.8° | 40.0° |
| C10 | C5 | C6 | H6 | 1.6° | 0.0° |
| C5 | C10 | S11 | C14 | 165.9° | 179.7° |
| C5 | C10 | S11 | C12 | 164.7° | 180.0° |
| C5 | C10 | C14 | C13 | 162.3° | 179.7° |
| C5 | C10 | C14 | H14 | 17.7° | 0.0° |
| C10 | S11 | C12 | C13 | 1.0° | 0.0° |
| C10 | S11 | C12 | C17 | 177.2° | 180.0° |
| S11 | C10 | C14 | C13 | 1.1° | 0.5° |
| S11 | C10 | C14 | H14 | 178.9° | 179.8° |
| C14 | C10 | S11 | C12 | 1.3° | 0.3° |
| C10 | C14 | C13 | C12 | 0.4° | 0.6° |
| C10 | C14 | C13 | H14 | 180.0° | 179.7° |
| C10 | C14 | C13 | N15 | 174.9° | 179.8° |
| S11 | C12 | C13 | C17 | 177.4° | 179.9° |
| S11 | C12 | C13 | C14 | 0.5° | 0.3° |
| S11 | C12 | C13 | N15 | 176.6° | 180.0° |
| S11 | C12 | C17 | C16 | 174.5° | 179.9° |
| S11 | C12 | C17 | H17 | 5.5° | 0.1° |
| C12 | C13 | C14 | N15 | 174.5° | 179.6° |
| C12 | C13 | C14 | H14 | 179.6° | 179.7° |
| C12 | C13 | N15 | C16 | 0.3° | 0.1° |
| C12 | C13 | N15 | C18 | 173.0° | 179.9° |
| C13 | C12 | C17 | C16 | 1.6° | 0.0° |
| C13 | C12 | C17 | H17 | 178.5° | 180.0° |
| C17 | C12 | C13 | C14 | 177.9° | 179.7° |
| C17 | C12 | C13 | N15 | 0.8° | 0.1° |
| C12 | C17 | C16 | N15 | 1.7° | 0.0° |
| C12 | C17 | C16 | H17 | 179.9° | 180.0° |
| C12 | C17 | C16 | C20 | 171.9° | 180.0° |
| C14 | C13 | N15 | C16 | 174.7° | 179.6° |
| C14 | C13 | N15 | C18 | 2.0° | 0.3° |
| N15 | C13 | C14 | H14 | 5.1° | 0.1° |
| C13 | N15 | C16 | C18 | 174.8° | 179.9° |
| C13 | N15 | C16 | C17 | 1.4° | 0.1° |
| C13 | N15 | C16 | C20 | 173.8° | 180.0° |
| C13 | N15 | C18 | N19 | 172.2° | 180.0° |
| C13 | N15 | C18 | S21 | 9.1° | 0.1° |
| N15 | C16 | C17 | C20 | 173.6° | 180.0° |
| N15 | C16 | C17 | H17 | 178.4° | 180.0° |
| C16 | N15 | C18 | N19 | 1.2° | 0.1° |
| C16 | N15 | C18 | S21 | 177.5° | 180.0° |
| N15 | C16 | C20 | N19 | 0.3° | 0.0° |
| N15 | C16 | C20 | O22 | 174.6° | 179.9° |
| C18 | N15 | C16 | C17 | 176.2° | 180.0° |
| C18 | N15 | C16 | C20 | 0.9° | 0.0° |
| N15 | C18 | N19 | S21 | 178.6° | 179.9° |
| N15 | C18 | N19 | C20 | 1.0° | 0.1° |
| N15 | C18 | N19 | C23 | 172.8° | 180.0° |
| C17 | C16 | C20 | N19 | 173.8° | 180.0° |
| C17 | C16 | C20 | O22 | 1.1° | 0.0° |
| C20 | C16 | C17 | H17 | 8.0° | 0.0° |
| C16 | C20 | N19 | C18 | 0.4° | 0.1° |
| C16 | C20 | N19 | O22 | 175.1° | 179.9° |
| C16 | C20 | N19 | C23 | 173.3° | 180.0° |
| C18 | N19 | C20 | C23 | 173.7° | 179.9° |
| C18 | N19 | C20 | O22 | 175.5° | 180.0° |
| C18 | N19 | C23 | C24 | 167.1° | 90.1° |
| C18 | N19 | C23 | H231 | 41.8° | 150.0° |
| C18 | N19 | C23 | H232 | 67.7° | 30.0° |
| S21 | C18 | N19 | C20 | 177.6° | 180.0° |
| S21 | C18 | N19 | C23 | 8.6° | 0.1° |
| C20 | N19 | C23 | C24 | 20.7° | 90.1° |
| C20 | N19 | C23 | H231 | 146.0° | 29.9° |
| C20 | N19 | C23 | H232 | 104.5° | 149.9° |
| C23 | N19 | C20 | O22 | 1.8° | 0.1° |
| N19 | C23 | C24 | H231 | 125.3° | 120.0° |
| N19 | C23 | C24 | H232 | 125.2° | 120.1° |
| N19 | C23 | H231 | H232 | 115.7° | 120.0° |
| N19 | C23 | C24 | C25 | 120.1° | 180.0° |
| N19 | C23 | C24 | H241 | 5.1° | 60.0° |
| N19 | C23 | C24 | H242 | 114.6° | 60.0° |
| C24 | C23 | H231 | H232 | 115.7° | 120.0° |
| C23 | C24 | C25 | H241 | 125.2° | 120.0° |
| C23 | C24 | C25 | H242 | 125.2° | 120.0° |
| C23 | C24 | H241 | H242 | 117.2° | 119.9° |
| C23 | C24 | C25 | N26 | 165.1° | 180.0° |
| C23 | C24 | C25 | H251 | 39.8° | 60.0° |
| C23 | C24 | C25 | H252 | 69.6° | 59.9° |
| H231 | C23 | C24 | C25 | 114.5° | 60.0° |
| H231 | C23 | C24 | H241 | 120.2° | 180.0° |
| H231 | C23 | C24 | H242 | 10.7° | 60.0° |
| H232 | C23 | C24 | C25 | 5.1° | 60.0° |
| H232 | C23 | C24 | H241 | 130.3° | 60.1° |
| H232 | C23 | C24 | H242 | 120.1° | 180.0° |
| C25 | C24 | H241 | H242 | 117.2° | 120.0° |
| C24 | C25 | N26 | H251 | 125.3° | 120.0° |
| C24 | C25 | N26 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H252 | 117.0° | 119.9° |
| C24 | C25 | N26 | C27 | 101.1° | 170.0° |
| C24 | C25 | N26 | C31 | 129.8° | 56.2° |
| H241 | C24 | C25 | N26 | 69.7° | 60.0° |
| H241 | C24 | C25 | H251 | 165.0° | 180.0° |
| H241 | C24 | C25 | H252 | 55.6° | 60.0° |
| H242 | C24 | C25 | N26 | 39.9° | 60.0° |
| H242 | C24 | C25 | H251 | 85.4° | 60.0° |
| H242 | C24 | C25 | H252 | 165.1° | 179.9° |
| N26 | C25 | H251 | H252 | 116.9° | 120.1° |
| C25 | N26 | C27 | C31 | 132.9° | 113.8° |
| C25 | N26 | C27 | C28 | 172.7° | 173.1° |
| C25 | N26 | C27 | H271 | 47.4° | 53.0° |
| C25 | N26 | C27 | H272 | 62.0° | 66.9° |
| C25 | N26 | C31 | C30 | 174.5° | 173.0° |
| C25 | N26 | C31 | H311 | 60.2° | 66.9° |
| C25 | N26 | C31 | H312 | 49.2° | 53.0° |
| H251 | C25 | N26 | C27 | 24.2° | 50.0° |
| H251 | C25 | N26 | C31 | 104.9° | 63.7° |
| H252 | C25 | N26 | C27 | 133.6° | 70.0° |
| H252 | C25 | N26 | C31 | 4.5° | 176.2° |
| N26 | C27 | C28 | H271 | 125.3° | 120.0° |
| N26 | C27 | C28 | H272 | 125.3° | 120.1° |
| N26 | C27 | H271 | H272 | 116.8° | 120.0° |
| N26 | C27 | C28 | O29 | 55.3° | 62.9° |
| N26 | C27 | C28 | H281 | 70.0° | 177.1° |
| N26 | C27 | C28 | H282 | 179.5° | 57.2° |
| C27 | N26 | C31 | C30 | 53.9° | 59.3° |
| C27 | N26 | C31 | H311 | 71.3° | 179.3° |
| C27 | N26 | C31 | H312 | 179.2° | 60.8° |
| C31 | N26 | C27 | C28 | 54.4° | 59.3° |
| C31 | N26 | C27 | H271 | 179.7° | 60.7° |
| C31 | N26 | C27 | H272 | 70.9° | 179.3° |
| N26 | C31 | C30 | O29 | 56.7° | 62.9° |
| N26 | C31 | C30 | H311 | 125.2° | 120.0° |
| N26 | C31 | C30 | H312 | 125.3° | 120.0° |
| N26 | C31 | C30 | H301 | 68.6° | 177.0° |
| N26 | C31 | C30 | H302 | 178.1° | 57.2° |
| N26 | C31 | H311 | H312 | 117.6° | 119.9° |
| C28 | C27 | H271 | H272 | 116.8° | 119.9° |
| C27 | C28 | O29 | H281 | 125.2° | 120.1° |
| C27 | C28 | O29 | H282 | 125.2° | 120.1° |
| C27 | C28 | H281 | H282 | 117.4° | 119.9° |
| C27 | C28 | O29 | C30 | 54.9° | 63.1° |
| H271 | C27 | C28 | O29 | 179.4° | 57.1° |
| H271 | C27 | C28 | H281 | 55.3° | 62.9° |
| H271 | C27 | C28 | H282 | 54.2° | 177.2° |
| H272 | C27 | C28 | O29 | 70.0° | 177.1° |
| H272 | C27 | C28 | H281 | 164.7° | 57.0° |
| H272 | C27 | C28 | H282 | 55.3° | 62.8° |
| O29 | C28 | H281 | H282 | 117.6° | 119.8° |
| C28 | O29 | C30 | C31 | 56.7° | 63.1° |
| C28 | O29 | C30 | H301 | 68.6° | 176.8° |
| C28 | O29 | C30 | H302 | 178.1° | 56.9° |
| H281 | C28 | O29 | C30 | 70.3° | 176.8° |
| H282 | C28 | O29 | C30 | 179.9° | 57.0° |
| O29 | C30 | C31 | H301 | 125.3° | 120.1° |
| O29 | C30 | C31 | H302 | 125.2° | 120.1° |
| O29 | C30 | H301 | H302 | 116.9° | 119.9° |
| O29 | C30 | C31 | H311 | 68.6° | 177.1° |
| O29 | C30 | C31 | H312 | 178.0° | 57.2° |
| C31 | C30 | H301 | H302 | 116.9° | 119.8° |
| C30 | C31 | H311 | H312 | 117.7° | 120.0° |
| H301 | C30 | C31 | H311 | 166.1° | 57.0° |
| H301 | C30 | C31 | H312 | 56.7° | 62.9° |
| H302 | C30 | C31 | H311 | 56.7° | 62.8° |
| H302 | C30 | C31 | H312 | 52.8° | 177.2° |
