37R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C12 | sing | 1.36Å | 1.26Å | |
| C17 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.50Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.39Å | |
| O7 | C6 | sing | 1.36Å | 1.40Å | |
| C8 | C9 | doub | 1.39Å | 1.50Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.50Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O15 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.41Å | 1.35Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C42 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.41Å | 1.34Å | |
| C11 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C43 | C44 | sing | 1.51Å | 1.52Å | |
| C44 | O46 | doub | 1.21Å | 1.24Å | |
| C44 | N45 | sing | 1.35Å | 1.35Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| N45 | H451 | sing | 0.97Å | 1.00Å | |
| N45 | H452 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C12 | C17 | 118.3° | 119.9° |
| O16 | C12 | C13 | 120.7° | 119.9° |
| C12 | O16 | HO16 | 109.5° | 114.0° |
| C12 | C17 | C8 | 120.5° | 120.0° |
| C17 | C12 | C13 | 121.0° | 120.2° |
| C12 | C17 | H17 | 119.7° | 120.0° |
| C17 | C8 | O7 | 122.9° | 120.0° |
| C17 | C8 | C9 | 117.5° | 119.5° |
| C8 | C17 | H17 | 119.7° | 120.0° |
| C12 | C13 | C15 | 124.5° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C8 | O7 | C6 | 118.3° | 119.8° |
| O7 | C8 | C9 | 119.6° | 120.5° |
| O7 | C6 | C1 | 123.9° | 120.0° |
| O7 | C6 | C11 | 119.8° | 120.4° |
| C8 | C9 | C14 | 122.0° | 120.4° |
| C8 | C9 | N10 | 120.7° | 119.2° |
| C6 | C1 | C2 | 119.1° | 120.0° |
| C1 | C6 | C11 | 116.4° | 119.6° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | O15 | 124.0° | 119.9° |
| C1 | C2 | C3 | 123.4° | 120.2° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C6 | C11 | N10 | 120.6° | 119.2° |
| C6 | C11 | C4 | 121.6° | 120.3° |
| C15 | C13 | C14 | 116.8° | 120.0° |
| C13 | C15 | C16 | 113.3° | 109.5° |
| C13 | C15 | H152 | 108.5° | 109.4° |
| C13 | C15 | H151 | 108.5° | 109.4° |
| C13 | C14 | C9 | 120.2° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.1° |
| O15 | C2 | C3 | 112.6° | 119.8° |
| C2 | O15 | H2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C14 | C9 | N10 | 117.3° | 120.4° |
| C9 | C14 | H14 | 119.9° | 120.1° |
| C9 | N10 | C11 | 121.0° | 117.7° |
| C9 | N10 | H5 | 119.5° | 121.2° |
| C15 | C16 | C42 | 114.9° | 109.5° |
| C16 | C15 | H152 | 108.5° | 109.5° |
| C16 | C15 | H151 | 108.5° | 109.5° |
| C15 | C16 | H161 | 108.1° | 109.5° |
| C15 | C16 | H162 | 108.1° | 109.5° |
| C16 | C42 | C43 | 112.9° | 109.5° |
| C42 | C16 | H161 | 108.1° | 109.5° |
| C42 | C16 | H162 | 108.1° | 109.4° |
| C16 | C42 | H422 | 108.6° | 109.5° |
| C16 | C42 | H421 | 108.6° | 109.5° |
| N10 | C11 | C4 | 117.7° | 120.5° |
| C11 | N10 | H5 | 119.5° | 121.1° |
| C11 | C4 | C3 | 119.1° | 119.9° |
| C11 | C4 | H4 | 120.4° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.4° | 120.1° |
| C42 | C43 | C44 | 111.5° | 109.5° |
| C43 | C42 | H422 | 108.6° | 109.5° |
| C43 | C42 | H421 | 108.6° | 109.4° |
| C42 | C43 | H432 | 109.0° | 109.5° |
| C42 | C43 | H431 | 109.0° | 109.4° |
| C43 | C44 | O46 | 121.5° | 120.0° |
| C43 | C44 | N45 | 115.0° | 120.0° |
| C44 | C43 | H432 | 108.9° | 109.5° |
| C44 | C43 | H431 | 109.0° | 109.5° |
| O46 | C44 | N45 | 123.5° | 120.0° |
| C44 | N45 | H451 | 120.0° | 120.0° |
| C44 | N45 | H452 | 120.0° | 120.0° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H422 | C42 | H421 | 109.5° | 109.4° |
| H432 | C43 | H431 | 109.5° | 109.4° |
| H451 | N45 | H452 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C12 | C17 | C13 | 179.0° | 180.0° |
| O16 | C12 | C17 | C8 | 179.6° | 180.0° |
| O16 | C12 | C13 | C15 | 0.6° | 0.1° |
| O16 | C12 | C13 | C14 | 179.9° | 179.9° |
| O16 | C12 | C17 | H17 | 0.4° | 0.1° |
| C12 | C17 | C8 | H17 | 180.0° | 179.9° |
| C12 | C17 | C8 | O7 | 179.2° | 179.8° |
| C12 | C17 | C8 | C9 | 0.1° | 0.3° |
| C17 | C12 | C13 | C15 | 178.3° | 179.9° |
| C17 | C12 | C13 | C14 | 1.2° | 0.0° |
| C17 | C12 | O16 | HO16 | 180.0° | 90.0° |
| C8 | C17 | C12 | C13 | 0.6° | 0.1° |
| C17 | C8 | O7 | C9 | 179.0° | 179.9° |
| C17 | C8 | O7 | C6 | 177.3° | 164.6° |
| C17 | C8 | C9 | C14 | 0.4° | 0.4° |
| C17 | C8 | C9 | N10 | 179.3° | 179.5° |
| C12 | C13 | C15 | C14 | 179.5° | 180.0° |
| C12 | C13 | C14 | C9 | 0.9° | 0.1° |
| C12 | C13 | C15 | C16 | 105.1° | 80.0° |
| C13 | C12 | C17 | H17 | 179.4° | 180.0° |
| C13 | C12 | O16 | HO16 | 1.1° | 90.0° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| C12 | C13 | C15 | H152 | 15.5° | 40.0° |
| C12 | C13 | C15 | H151 | 134.3° | 160.0° |
| C8 | O7 | C6 | C1 | 178.8° | 164.9° |
| C8 | O7 | C6 | C11 | 1.8° | 15.3° |
| O7 | C8 | C9 | C14 | 179.5° | 179.7° |
| O7 | C8 | C9 | N10 | 0.2° | 0.4° |
| O7 | C8 | C17 | H17 | 0.8° | 0.1° |
| C6 | O7 | C8 | C9 | 1.7° | 15.3° |
| O7 | C6 | C1 | C11 | 179.4° | 179.8° |
| O7 | C6 | C1 | C2 | 178.2° | 179.7° |
| O7 | C6 | C11 | N10 | 0.0° | 0.5° |
| O7 | C6 | C11 | C4 | 178.6° | 179.4° |
| O7 | C6 | C1 | H1 | 1.8° | 0.3° |
| C8 | C9 | C14 | C13 | 0.2° | 0.3° |
| C8 | C9 | C14 | N10 | 179.7° | 179.9° |
| C8 | C9 | N10 | C11 | 2.1° | 13.9° |
| C9 | C8 | C17 | H17 | 179.9° | 179.8° |
| C8 | C9 | N10 | H5 | 177.9° | 166.1° |
| C8 | C9 | C14 | H14 | 179.8° | 179.8° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | O15 | 178.5° | 179.9° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C1 | C6 | C11 | N10 | 179.4° | 179.7° |
| C1 | C6 | C11 | C4 | 0.9° | 0.4° |
| C2 | C1 | C6 | C11 | 1.2° | 0.0° |
| C1 | C2 | O15 | C3 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.3° |
| C1 | C2 | O15 | H2 | 180.0° | 89.7° |
| C1 | C2 | C3 | H3 | 179.4° | 179.6° |
| C6 | C11 | N10 | C9 | 2.0° | 13.9° |
| C6 | C11 | N10 | C4 | 178.6° | 179.9° |
| C6 | C11 | C4 | C3 | 0.3° | 0.4° |
| C11 | C6 | C1 | H1 | 178.8° | 179.9° |
| C6 | C11 | C4 | H4 | 179.7° | 179.7° |
| C6 | C11 | N10 | H5 | 178.0° | 166.1° |
| C15 | C13 | C14 | C9 | 178.6° | 180.0° |
| C13 | C15 | C16 | H152 | 120.6° | 120.0° |
| C13 | C15 | C16 | H151 | 120.5° | 119.9° |
| C13 | C15 | C16 | C42 | 127.3° | 180.0° |
| C15 | C13 | C14 | H14 | 1.4° | 0.0° |
| C13 | C15 | H152 | H151 | 118.2° | 120.0° |
| C13 | C15 | C16 | H161 | 6.5° | 60.0° |
| C13 | C15 | C16 | H162 | 111.9° | 60.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.9° |
| C13 | C14 | C9 | N10 | 179.8° | 179.6° |
| C14 | C13 | C15 | C16 | 75.4° | 100.0° |
| C14 | C13 | C15 | H152 | 164.0° | 140.0° |
| C14 | C13 | C15 | H151 | 45.1° | 20.0° |
| O15 | C2 | C3 | C4 | 179.2° | 180.0° |
| O15 | C2 | C1 | H1 | 1.5° | 0.0° |
| O15 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C3 | C4 | C11 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | O15 | H2 | 0.2° | 90.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C14 | C9 | N10 | C11 | 177.5° | 165.9° |
| C14 | C9 | N10 | H5 | 2.5° | 14.0° |
| C9 | N10 | C11 | H5 | 180.0° | 180.0° |
| C9 | N10 | C11 | C4 | 179.3° | 166.2° |
| N10 | C9 | C14 | H14 | 0.2° | 0.3° |
| C15 | C16 | C42 | H161 | 120.8° | 120.0° |
| C15 | C16 | C42 | H162 | 120.8° | 120.0° |
| C15 | C16 | C42 | C43 | 62.2° | 180.0° |
| C16 | C15 | H152 | H151 | 118.3° | 120.0° |
| C15 | C16 | H161 | H162 | 117.5° | 120.0° |
| C15 | C16 | C42 | H422 | 177.3° | 59.9° |
| C15 | C16 | C42 | H421 | 58.3° | 60.0° |
| C16 | C42 | C43 | H422 | 120.5° | 120.1° |
| C16 | C42 | C43 | H421 | 120.5° | 120.0° |
| C16 | C42 | C43 | C44 | 175.1° | 180.0° |
| C42 | C16 | C15 | H152 | 112.1° | 60.0° |
| C42 | C16 | C15 | H151 | 6.7° | 60.1° |
| C42 | C16 | H161 | H162 | 117.5° | 119.9° |
| C16 | C42 | H422 | H421 | 118.5° | 120.0° |
| C16 | C42 | C43 | H432 | 64.7° | 59.9° |
| C16 | C42 | C43 | H431 | 54.7° | 60.0° |
| N10 | C11 | C4 | C3 | 178.9° | 179.7° |
| N10 | C11 | C4 | H4 | 1.1° | 0.2° |
| C11 | C4 | C3 | H4 | 180.0° | 179.9° |
| C11 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C11 | N10 | H5 | 0.7° | 13.7° |
| C42 | C43 | C44 | H432 | 120.3° | 120.1° |
| C42 | C43 | C44 | H431 | 120.3° | 119.9° |
| C42 | C43 | C44 | O46 | 43.7° | 0.1° |
| C42 | C43 | C44 | N45 | 137.0° | 179.9° |
| C43 | C42 | C16 | H161 | 58.6° | 59.9° |
| C43 | C42 | C16 | H162 | 177.0° | 60.0° |
| C43 | C42 | H422 | H421 | 118.4° | 119.9° |
| C42 | C43 | H432 | H431 | 119.1° | 119.9° |
| C43 | C44 | O46 | N45 | 179.2° | 180.0° |
| C44 | C43 | C42 | H422 | 54.5° | 59.9° |
| C44 | C43 | C42 | H421 | 64.5° | 60.0° |
| C44 | C43 | H432 | H431 | 119.1° | 120.0° |
| C43 | C44 | N45 | H451 | 179.3° | 0.0° |
| C43 | C44 | N45 | H452 | 0.7° | 180.0° |
| O46 | C44 | C43 | H432 | 164.0° | 120.0° |
| O46 | C44 | C43 | H431 | 76.6° | 120.0° |
| O46 | C44 | N45 | H451 | 0.0° | 180.0° |
| O46 | C44 | N45 | H452 | 180.0° | 0.0° |
| N45 | C44 | C43 | H432 | 16.6° | 60.0° |
| N45 | C44 | C43 | H431 | 102.7° | 60.0° |
| C44 | N45 | H451 | H452 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H152 | C15 | C16 | H161 | 127.1° | 180.0° |
| H152 | C15 | C16 | H162 | 8.7° | 60.0° |
| H151 | C15 | C16 | H161 | 114.1° | 60.0° |
| H151 | C15 | C16 | H162 | 127.5° | 180.0° |
| H161 | C16 | C42 | H422 | 61.9° | 180.0° |
| H161 | C16 | C42 | H421 | 179.0° | 60.0° |
| H162 | C16 | C42 | H422 | 56.5° | 60.1° |
| H162 | C16 | C42 | H421 | 62.5° | 180.0° |
| H422 | C42 | C43 | H432 | 174.8° | 180.0° |
| H422 | C42 | C43 | H431 | 65.8° | 60.1° |
| H421 | C42 | C43 | H432 | 55.8° | 60.1° |
| H421 | C42 | C43 | H431 | 175.2° | 180.0° |
