9UN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C19 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O9 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.35Å | |
| O9 | C10 | sing | 1.36Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | N16 | sing | 1.48Å | 1.39Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | O17 | doub | 1.22Å | 1.23Å | |
| N16 | O18 | sing | 1.22Å | 1.22Å | |
| C19 | O20 | sing | 1.34Å | 1.33Å | Aromatic |
| C19 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| O20 | N21 | sing | 1.21Å | 1.49Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.42Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.49Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C24 | N26 | sing | 1.35Å | 1.34Å | |
| N26 | C27 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C32 | sing | 1.53Å | 1.56Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | N30 | sing | 1.47Å | 1.46Å | |
| N30 | C31 | sing | 1.47Å | 1.48Å | |
| N30 | C33 | sing | 1.47Å | 1.50Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.2° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | O8 | 119.2° | 120.1° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | C5 | 121.9° | 120.3° |
| C1 | C6 | O7 | 120.6° | 119.9° |
| C6 | C1 | H1 | 120.5° | 119.9° |
| C3 | C2 | O8 | 121.0° | 120.0° |
| C2 | C3 | C4 | 121.5° | 119.7° |
| C2 | C3 | C19 | 118.5° | 120.2° |
| C2 | O8 | HO8 | 109.5° | 114.0° |
| C4 | C3 | C19 | 120.0° | 120.2° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | O9 | 118.3° | 120.1° |
| C3 | C19 | O20 | 124.5° | 126.8° |
| C3 | C19 | C23 | 128.0° | 126.8° |
| C5 | C4 | O9 | 121.4° | 120.1° |
| C4 | C5 | C6 | 117.7° | 120.1° |
| C4 | C5 | H5 | 121.1° | 119.9° |
| C4 | O9 | C10 | 120.6° | 118.0° |
| C5 | C6 | O7 | 117.6° | 119.8° |
| C6 | C5 | H5 | 121.2° | 119.9° |
| C6 | O7 | HO7 | 109.5° | 114.0° |
| O9 | C10 | C11 | 122.4° | 120.1° |
| O9 | C10 | C15 | 113.4° | 120.0° |
| C11 | C10 | C15 | 124.2° | 119.9° |
| C10 | C11 | C12 | 117.1° | 119.9° |
| C10 | C11 | H11 | 121.5° | 120.0° |
| C10 | C15 | C14 | 117.5° | 119.9° |
| C10 | C15 | H15 | 121.3° | 120.0° |
| C11 | C12 | C13 | 118.5° | 120.1° |
| C12 | C11 | H11 | 121.5° | 120.1° |
| C11 | C12 | H12 | 120.8° | 119.9° |
| C12 | C13 | C14 | 123.3° | 120.1° |
| C12 | C13 | N16 | 121.9° | 119.9° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| C14 | C13 | N16 | 114.6° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.1° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C13 | N16 | O17 | 120.8° | 120.0° |
| C13 | N16 | O18 | 115.9° | 120.0° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C14 | C15 | H15 | 121.2° | 120.1° |
| O17 | N16 | O18 | 123.3° | 120.0° |
| O20 | C19 | C23 | 107.4° | 106.3° |
| C19 | O20 | N21 | 109.1° | 111.7° |
| C19 | C23 | C22 | 108.2° | 103.8° |
| C19 | C23 | H23 | 125.9° | 128.2° |
| O20 | N21 | C22 | 104.7° | 111.8° |
| N21 | C22 | C23 | 110.5° | 106.4° |
| N21 | C22 | C24 | 124.1° | 126.8° |
| C23 | C22 | C24 | 125.3° | 126.8° |
| C22 | C23 | H23 | 125.9° | 128.1° |
| C22 | C24 | O25 | 118.3° | 120.0° |
| C22 | C24 | N26 | 116.1° | 120.0° |
| O25 | C24 | N26 | 125.5° | 120.0° |
| C24 | N26 | C27 | 122.5° | 120.0° |
| C24 | N26 | HN26 | 118.8° | 120.0° |
| N26 | C27 | C28 | 105.0° | 109.5° |
| N26 | C27 | C32 | 107.1° | 109.5° |
| C27 | N26 | HN26 | 118.8° | 120.0° |
| N26 | C27 | H27 | 112.3° | 109.5° |
| C28 | C27 | C32 | 110.1° | 109.2° |
| C27 | C28 | C29 | 110.4° | 109.3° |
| C28 | C27 | H27 | 111.2° | 109.5° |
| C27 | C28 | H28 | 109.2° | 109.5° |
| C27 | C28 | H28A | 109.2° | 109.5° |
| C27 | C32 | C31 | 107.2° | 109.3° |
| C32 | C27 | H27 | 110.9° | 109.6° |
| C27 | C32 | H32 | 110.0° | 109.5° |
| C27 | C32 | H32A | 110.0° | 109.5° |
| C28 | C29 | N30 | 108.9° | 109.5° |
| C29 | C28 | H28 | 109.2° | 109.5° |
| C29 | C28 | H28A | 109.3° | 109.5° |
| C28 | C29 | H29 | 109.6° | 109.4° |
| C28 | C29 | H29A | 109.6° | 109.4° |
| C29 | N30 | C31 | 109.6° | 111.2° |
| C29 | N30 | C33 | 107.9° | 111.0° |
| N30 | C29 | H29 | 109.6° | 109.5° |
| N30 | C29 | H29A | 109.6° | 109.5° |
| C31 | N30 | C33 | 110.9° | 111.0° |
| N30 | C31 | C32 | 110.0° | 109.5° |
| N30 | C31 | H31 | 109.3° | 109.5° |
| N30 | C31 | H31A | 109.3° | 109.4° |
| N30 | C33 | H33 | 109.5° | 109.5° |
| N30 | C33 | H33A | 109.5° | 109.5° |
| N30 | C33 | H33B | 109.5° | 109.5° |
| C32 | C31 | H31 | 109.4° | 109.5° |
| C32 | C31 | H31A | 109.4° | 109.5° |
| C31 | C32 | H32 | 110.0° | 109.5° |
| C31 | C32 | H32A | 110.0° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.4° | 109.4° |
| H32 | C32 | H32A | 109.5° | 109.6° |
| H33 | C33 | H33A | 109.5° | 109.5° |
| H33 | C33 | H33B | 109.5° | 109.5° |
| H33A | C33 | H33B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | O8 | 174.7° | 179.9° |
| C1 | C2 | C3 | C4 | 4.5° | 0.1° |
| C1 | C2 | C3 | C19 | 177.7° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | O7 | 178.6° | 180.0° |
| C1 | C2 | O8 | HO8 | 180.0° | 90.1° |
| C6 | C1 | C2 | C3 | 4.9° | 0.1° |
| C6 | C1 | C2 | O8 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | O7 | 178.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 179.9° |
| C1 | C6 | O7 | HO7 | 180.0° | 90.0° |
| C2 | C3 | C4 | C19 | 177.8° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C2 | C3 | C4 | O9 | 175.3° | 180.0° |
| C2 | C3 | C19 | O20 | 40.1° | 115.0° |
| C2 | C3 | C19 | C23 | 138.4° | 64.6° |
| C3 | C2 | C1 | H1 | 175.1° | 179.8° |
| C3 | C2 | O8 | HO8 | 5.2° | 90.1° |
| O8 | C2 | C3 | C4 | 179.3° | 180.0° |
| O8 | C2 | C3 | C19 | 3.0° | 0.1° |
| O8 | C2 | C1 | H1 | 0.2° | 0.4° |
| C3 | C4 | C5 | O9 | 176.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | O9 | C10 | 140.2° | 179.4° |
| C4 | C3 | C19 | O20 | 137.7° | 65.1° |
| C4 | C3 | C19 | C23 | 43.7° | 115.3° |
| C3 | C4 | C5 | H5 | 179.2° | 179.9° |
| C19 | C3 | C4 | C5 | 179.3° | 180.0° |
| C19 | C3 | C4 | O9 | 2.4° | 0.0° |
| C3 | C19 | O20 | C23 | 178.8° | 179.7° |
| C3 | C19 | O20 | N21 | 179.1° | 180.0° |
| C3 | C19 | C23 | C22 | 179.8° | 179.9° |
| C3 | C19 | C23 | H23 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O7 | 178.6° | 180.0° |
| C5 | C4 | O9 | C10 | 43.0° | 0.6° |
| O9 | C4 | C5 | C6 | 177.6° | 180.0° |
| C4 | O9 | C10 | C11 | 44.9° | 90.0° |
| C4 | O9 | C10 | C15 | 135.0° | 90.3° |
| O9 | C4 | C5 | H5 | 2.4° | 0.0° |
| C5 | C6 | C1 | H1 | 177.5° | 179.7° |
| C5 | C6 | O7 | HO7 | 1.1° | 90.0° |
| O7 | C6 | C1 | H1 | 1.4° | 0.3° |
| O7 | C6 | C5 | H5 | 1.5° | 0.1° |
| O9 | C10 | C11 | C15 | 179.8° | 179.7° |
| O9 | C10 | C11 | C12 | 179.2° | 180.0° |
| O9 | C10 | C15 | C14 | 178.0° | 179.7° |
| O9 | C10 | C11 | H11 | 0.7° | 0.0° |
| O9 | C10 | C15 | H15 | 2.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C15 | C14 | 2.1° | 0.6° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C11 | C10 | C15 | H15 | 177.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.9° | 0.3° |
| C10 | C15 | C14 | C13 | 3.6° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C15 | C10 | C11 | H11 | 179.1° | 179.7° |
| C10 | C15 | C14 | H14 | 176.4° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.9° | 0.0° |
| C11 | C12 | C13 | N16 | 178.3° | 180.0° |
| C12 | C13 | C14 | N16 | 175.8° | 180.0° |
| C12 | C13 | C14 | C15 | 4.1° | 0.4° |
| C12 | C13 | N16 | O17 | 146.1° | 0.0° |
| C12 | C13 | N16 | O18 | 36.3° | 180.0° |
| C13 | C12 | C11 | H11 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 175.8° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | N16 | O17 | 38.1° | 179.9° |
| C14 | C13 | N16 | O18 | 139.6° | 0.0° |
| C14 | C13 | C12 | H12 | 177.1° | 180.0° |
| C13 | C14 | C15 | H15 | 176.4° | 179.7° |
| N16 | C13 | C14 | C15 | 179.9° | 179.7° |
| C13 | N16 | O17 | O18 | 177.5° | 179.9° |
| N16 | C13 | C12 | H12 | 1.7° | 0.0° |
| N16 | C13 | C14 | H14 | 0.1° | 0.0° |
| C19 | O20 | N21 | C22 | 1.0° | 0.0° |
| O20 | C19 | C23 | C22 | 1.5° | 0.4° |
| O20 | C19 | C23 | H23 | 178.5° | 179.7° |
| C23 | C19 | O20 | N21 | 0.3° | 0.3° |
| C19 | C23 | C22 | N21 | 2.3° | 0.4° |
| C19 | C23 | C22 | H23 | 180.0° | 179.9° |
| C19 | C23 | C22 | C24 | 178.6° | 179.8° |
| O20 | N21 | C22 | C23 | 2.0° | 0.2° |
| O20 | N21 | C22 | C24 | 178.8° | 180.0° |
| N21 | C22 | C23 | C24 | 179.2° | 179.8° |
| N21 | C22 | C24 | O25 | 153.9° | 180.0° |
| N21 | C22 | C24 | N26 | 27.3° | 0.1° |
| N21 | C22 | C23 | H23 | 177.8° | 179.7° |
| C23 | C22 | C24 | O25 | 25.2° | 0.3° |
| C23 | C22 | C24 | N26 | 153.6° | 179.7° |
| C22 | C24 | O25 | N26 | 178.6° | 180.0° |
| C22 | C24 | N26 | C27 | 178.6° | 180.0° |
| C24 | C22 | C23 | H23 | 1.4° | 0.1° |
| C22 | C24 | N26 | HN26 | 1.4° | 0.1° |
| O25 | C24 | N26 | C27 | 0.0° | 0.0° |
| O25 | C24 | N26 | HN26 | 179.9° | 179.9° |
| C24 | N26 | C27 | HN26 | 180.0° | 179.9° |
| C24 | N26 | C27 | C28 | 76.6° | 155.0° |
| C24 | N26 | C27 | C32 | 166.5° | 85.3° |
| C24 | N26 | C27 | H27 | 44.5° | 34.9° |
| N26 | C27 | C28 | C32 | 114.9° | 119.9° |
| N26 | C27 | C28 | H27 | 121.7° | 120.1° |
| N26 | C27 | C32 | H27 | 122.9° | 120.2° |
| N26 | C27 | C28 | C29 | 171.1° | 177.6° |
| N26 | C27 | C32 | C31 | 169.1° | 177.6° |
| N26 | C27 | C28 | H28 | 68.8° | 62.5° |
| N26 | C27 | C28 | H28A | 50.9° | 57.7° |
| N26 | C27 | C32 | H32 | 49.4° | 57.6° |
| N26 | C27 | C32 | H32A | 71.3° | 62.6° |
| C28 | C27 | C32 | H27 | 123.6° | 119.9° |
| C27 | C28 | C29 | H28 | 120.1° | 120.0° |
| C27 | C28 | C29 | H28A | 120.1° | 119.9° |
| C27 | C28 | C29 | N30 | 59.5° | 59.1° |
| C28 | C27 | C32 | C31 | 55.5° | 57.7° |
| C28 | C27 | N26 | HN26 | 103.5° | 25.1° |
| C27 | C28 | H28 | H28A | 119.6° | 120.1° |
| C27 | C28 | C29 | H29 | 60.4° | 60.8° |
| C27 | C28 | C29 | H29A | 179.4° | 179.2° |
| C28 | C27 | C32 | H32 | 64.1° | 62.3° |
| C28 | C27 | C32 | H32A | 175.1° | 177.5° |
| C32 | C27 | C28 | C29 | 56.2° | 57.7° |
| C27 | C32 | C31 | N30 | 60.1° | 59.2° |
| C27 | C32 | C31 | H32 | 119.6° | 120.0° |
| C27 | C32 | C31 | H32A | 119.7° | 119.9° |
| C32 | C27 | N26 | HN26 | 13.5° | 94.6° |
| C32 | C27 | C28 | H28 | 176.3° | 177.6° |
| C32 | C27 | C28 | H28A | 64.0° | 62.3° |
| C27 | C32 | C31 | H31 | 60.0° | 60.8° |
| C27 | C32 | C31 | H31A | 179.8° | 179.2° |
| C27 | C32 | H32 | H32A | 121.1° | 120.1° |
| C28 | C29 | N30 | H29 | 119.9° | 119.9° |
| C28 | C29 | N30 | H29A | 119.9° | 120.0° |
| C28 | C29 | N30 | C31 | 63.9° | 61.7° |
| C28 | C29 | N30 | C33 | 175.3° | 174.2° |
| C29 | C28 | C27 | H27 | 67.2° | 62.3° |
| C29 | C28 | H28 | H28A | 119.6° | 120.0° |
| C28 | C29 | H29 | H29A | 120.3° | 120.0° |
| C29 | N30 | C31 | C33 | 119.0° | 124.1° |
| C29 | N30 | C31 | C32 | 65.7° | 61.8° |
| N30 | C29 | C28 | H28 | 179.7° | 179.1° |
| N30 | C29 | C28 | H28A | 60.6° | 60.8° |
| N30 | C29 | H29 | H29A | 120.2° | 120.0° |
| C29 | N30 | C31 | H31 | 54.4° | 58.3° |
| C29 | N30 | C31 | H31A | 174.2° | 178.2° |
| C29 | N30 | C33 | H33 | 180.0° | 60.0° |
| C29 | N30 | C33 | H33A | 60.0° | 180.0° |
| C29 | N30 | C33 | H33B | 60.0° | 60.0° |
| N30 | C31 | C32 | H31 | 120.1° | 120.1° |
| N30 | C31 | C32 | H31A | 120.1° | 120.0° |
| C31 | N30 | C29 | H29 | 56.1° | 58.3° |
| C31 | N30 | C29 | H29A | 176.2° | 178.3° |
| N30 | C31 | H31 | H31A | 119.8° | 119.9° |
| N30 | C31 | C32 | H32 | 59.5° | 60.7° |
| N30 | C31 | C32 | H32A | 179.7° | 179.1° |
| C31 | N30 | C33 | H33 | 60.0° | 175.8° |
| C31 | N30 | C33 | H33A | 60.0° | 55.8° |
| C31 | N30 | C33 | H33B | 180.0° | 64.2° |
| C33 | N30 | C31 | C32 | 175.3° | 174.1° |
| C33 | N30 | C29 | H29 | 64.7° | 65.9° |
| C33 | N30 | C29 | H29A | 55.4° | 54.2° |
| C33 | N30 | C31 | H31 | 64.6° | 65.8° |
| C33 | N30 | C31 | H31A | 55.2° | 54.1° |
| N30 | C33 | H33 | H33A | 120.0° | 120.0° |
| N30 | C33 | H33 | H33B | 120.0° | 120.0° |
| N30 | C33 | H33A | H33B | 120.0° | 120.0° |
| C31 | C32 | C27 | H27 | 68.1° | 62.3° |
| C32 | C31 | H31 | H31A | 119.8° | 120.0° |
| C31 | C32 | H32 | H32A | 121.0° | 120.1° |
| H11 | C11 | C12 | H12 | 1.1° | 0.0° |
| H14 | C14 | C15 | H15 | 3.6° | 0.0° |
| HN26 | N26 | C27 | H27 | 135.5° | 145.2° |
| H27 | C27 | C28 | H28 | 53.0° | 57.6° |
| H27 | C27 | C28 | H28A | 172.7° | 177.8° |
| H27 | C27 | C32 | H32 | 172.3° | 177.8° |
| H27 | C27 | C32 | H32A | 51.6° | 57.6° |
| H28 | C28 | C29 | H29 | 59.7° | 59.2° |
| H28 | C28 | C29 | H29A | 60.4° | 60.8° |
| H28A | C28 | C29 | H29 | 179.4° | 179.2° |
| H28A | C28 | C29 | H29A | 59.3° | 59.2° |
| H31 | C31 | C32 | H32 | 179.6° | 179.2° |
| H31 | C31 | C32 | H32A | 59.7° | 59.0° |
| H31A | C31 | C32 | H32 | 60.6° | 59.2° |
| H31A | C31 | C32 | H32A | 60.2° | 60.9° |
| H33 | C33 | H33A | H33B | 120.0° | 120.0° |
