EHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C7 | sing | 1.34Å | 1.26Å | |
| C7 | O9 | doub | 1.21Å | 1.24Å | |
| C7 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | N23 | sing | 1.46Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| N23 | C25 | sing | 1.35Å | 1.35Å | |
| C25 | C27 | sing | 1.48Å | 1.55Å | |
| C25 | O26 | doub | 1.22Å | 1.24Å | |
| C27 | C32 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C32 | O37 | sing | 1.36Å | 1.37Å | |
| C32 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | O36 | sing | 1.36Å | 1.37Å | |
| C31 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | O19 | sing | 1.45Å | 1.43Å | |
| O19 | C18 | sing | 1.34Å | 1.48Å | |
| C18 | O20 | doub | 1.21Å | 1.21Å | |
| C18 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | N11 | sing | 1.46Å | 1.47Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| N11 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C9 | C6 | sing | 1.48Å | 1.52Å | |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | O8 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O7 | sing | 1.36Å | 1.37Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N11 | HA | sing | 0.97Å | 1.00Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C7 | O9 | 119.3° | 120.0° |
| O11 | C7 | C22 | 122.6° | 120.0° |
| C7 | O11 | H11 | 109.5° | 117.0° |
| O9 | C7 | C22 | 118.0° | 120.0° |
| C7 | C22 | N23 | 114.7° | 109.5° |
| C7 | C22 | C21 | 110.0° | 109.5° |
| C7 | C22 | H22 | 108.7° | 109.5° |
| N23 | C22 | C21 | 105.1° | 109.4° |
| C22 | N23 | C25 | 127.0° | 120.0° |
| N23 | C22 | H22 | 109.6° | 109.5° |
| C22 | N23 | H23 | 116.5° | 120.0° |
| C22 | C21 | O19 | 111.1° | 109.5° |
| C21 | C22 | H22 | 108.6° | 109.5° |
| C22 | C21 | H211 | 109.0° | 109.4° |
| C22 | C21 | H212 | 109.1° | 109.5° |
| N23 | C25 | C27 | 116.3° | 120.1° |
| N23 | C25 | O26 | 120.3° | 120.0° |
| C25 | N23 | H23 | 116.5° | 120.0° |
| C27 | C25 | O26 | 123.1° | 120.0° |
| C25 | C27 | C32 | 122.1° | 120.2° |
| C25 | C27 | C28 | 121.0° | 120.1° |
| C32 | C27 | C28 | 116.9° | 119.7° |
| C27 | C32 | O37 | 123.2° | 120.2° |
| C27 | C32 | C31 | 122.9° | 119.7° |
| C27 | C28 | C29 | 120.8° | 120.0° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| O37 | C32 | C31 | 114.0° | 120.1° |
| C32 | O37 | H37 | 109.5° | 113.9° |
| C32 | C31 | O36 | 117.2° | 120.0° |
| C32 | C31 | C30 | 119.7° | 120.0° |
| O36 | C31 | C30 | 123.1° | 120.0° |
| C31 | O36 | H36 | 109.5° | 114.0° |
| C31 | C30 | C29 | 118.7° | 120.3° |
| C31 | C30 | H30 | 120.7° | 119.8° |
| C30 | C29 | C28 | 121.0° | 120.4° |
| C29 | C30 | H30 | 120.7° | 119.9° |
| C30 | C29 | H29 | 119.5° | 119.9° |
| C29 | C28 | H28 | 119.6° | 120.0° |
| C28 | C29 | H29 | 119.5° | 119.8° |
| C21 | O19 | C18 | 122.4° | 117.0° |
| O19 | C21 | H211 | 109.1° | 109.4° |
| O19 | C21 | H212 | 109.1° | 109.5° |
| O19 | C18 | O20 | 119.6° | 120.0° |
| O19 | C18 | C12 | 123.5° | 120.0° |
| O20 | C18 | C12 | 116.9° | 120.0° |
| C18 | C12 | C14 | 107.3° | 109.5° |
| C18 | C12 | N11 | 110.0° | 109.5° |
| C18 | C12 | H12 | 108.0° | 109.4° |
| C14 | C12 | N11 | 115.0° | 109.5° |
| C12 | C14 | O15 | 110.5° | 109.5° |
| C14 | C12 | H12 | 107.8° | 109.5° |
| C12 | C14 | H141 | 109.2° | 109.5° |
| C12 | C14 | H142 | 109.2° | 109.4° |
| C12 | N11 | C9 | 125.3° | 120.0° |
| N11 | C12 | H12 | 108.4° | 109.5° |
| C12 | N11 | HA | 117.4° | 120.0° |
| O15 | C14 | H141 | 109.2° | 109.5° |
| O15 | C14 | H142 | 109.2° | 109.4° |
| C14 | O15 | H15 | 109.5° | 114.0° |
| N11 | C9 | O10 | 122.7° | 120.0° |
| N11 | C9 | C6 | 119.9° | 120.0° |
| C9 | N11 | HA | 117.3° | 120.0° |
| O10 | C9 | C6 | 117.4° | 120.0° |
| C9 | C6 | C1 | 118.4° | 120.2° |
| C9 | C6 | C5 | 120.8° | 120.1° |
| C1 | C6 | C5 | 120.8° | 119.7° |
| C6 | C1 | O8 | 120.6° | 120.2° |
| C6 | C1 | C2 | 120.2° | 119.7° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| O8 | C1 | C2 | 119.2° | 120.1° |
| C1 | O8 | H8 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | O7 | 116.9° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.3° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.3° | 119.8° |
| C4 | C3 | C2 | 121.3° | 120.4° |
| C3 | C4 | H4 | 120.3° | 119.9° |
| C4 | C3 | H3 | 119.4° | 119.8° |
| C3 | C2 | O7 | 123.5° | 120.0° |
| C2 | C3 | H3 | 119.3° | 119.8° |
| C2 | O7 | H7 | 109.5° | 114.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C7 | O9 | C22 | 179.2° | 180.0° |
| O11 | C7 | C22 | N23 | 8.6° | 180.0° |
| O11 | C7 | C22 | C21 | 126.7° | 60.0° |
| O11 | C7 | C22 | H22 | 114.5° | 60.0° |
| O9 | C7 | C22 | N23 | 170.6° | 0.0° |
| O9 | C7 | C22 | C21 | 52.4° | 120.0° |
| O9 | C7 | O11 | H11 | 0.0° | 0.0° |
| O9 | C7 | C22 | H22 | 66.3° | 120.0° |
| C7 | C22 | N23 | C21 | 120.9° | 120.0° |
| C7 | C22 | N23 | H22 | 122.6° | 120.0° |
| C7 | C22 | C21 | H22 | 118.9° | 120.0° |
| C7 | C22 | N23 | C25 | 130.3° | 85.0° |
| C7 | C22 | C21 | O19 | 81.7° | 55.0° |
| C22 | C7 | O11 | H11 | 179.1° | 180.0° |
| C7 | C22 | N23 | H23 | 49.7° | 95.0° |
| C7 | C22 | C21 | H211 | 38.5° | 65.0° |
| C7 | C22 | C21 | H212 | 158.1° | 175.0° |
| N23 | C22 | C21 | H22 | 117.2° | 120.0° |
| C22 | N23 | C25 | H23 | 180.0° | 180.0° |
| C22 | N23 | C25 | C27 | 170.8° | 179.9° |
| C22 | N23 | C25 | O26 | 4.0° | 0.0° |
| N23 | C22 | C21 | O19 | 42.2° | 65.1° |
| N23 | C22 | C21 | H211 | 162.5° | 175.0° |
| N23 | C22 | C21 | H212 | 78.0° | 55.0° |
| C21 | C22 | N23 | C25 | 108.8° | 155.0° |
| C22 | C21 | O19 | H211 | 120.2° | 120.0° |
| C22 | C21 | O19 | H212 | 120.2° | 120.1° |
| C22 | C21 | O19 | C18 | 168.1° | 180.0° |
| C21 | C22 | N23 | H23 | 71.2° | 25.0° |
| C22 | C21 | H211 | H212 | 119.3° | 120.0° |
| N23 | C25 | C27 | O26 | 174.6° | 179.9° |
| N23 | C25 | C27 | C32 | 14.9° | 180.0° |
| N23 | C25 | C27 | C28 | 163.0° | 0.2° |
| C25 | N23 | C22 | H22 | 7.7° | 35.0° |
| C25 | C27 | C32 | C28 | 178.0° | 179.8° |
| C25 | C27 | C32 | O37 | 2.8° | 0.0° |
| C25 | C27 | C32 | C31 | 177.8° | 179.9° |
| C25 | C27 | C28 | C29 | 178.9° | 179.7° |
| C27 | C25 | N23 | H23 | 9.2° | 0.1° |
| C25 | C27 | C28 | H28 | 1.1° | 0.1° |
| O26 | C25 | C27 | C32 | 170.4° | 0.1° |
| O26 | C25 | C27 | C28 | 11.6° | 179.8° |
| O26 | C25 | N23 | H23 | 176.0° | 180.0° |
| C27 | C32 | O37 | C31 | 179.4° | 179.9° |
| C27 | C32 | C31 | O36 | 178.4° | 180.0° |
| C27 | C32 | C31 | C30 | 0.2° | 0.0° |
| C32 | C27 | C28 | C29 | 0.9° | 0.5° |
| C27 | C32 | O37 | H37 | 180.0° | 90.0° |
| C32 | C27 | C28 | H28 | 179.1° | 179.7° |
| C28 | C27 | C32 | O37 | 179.2° | 179.8° |
| C28 | C27 | C32 | C31 | 0.2° | 0.3° |
| C27 | C28 | C29 | C30 | 1.9° | 0.5° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C27 | C28 | C29 | H29 | 178.1° | 179.7° |
| O37 | C32 | C31 | O36 | 2.2° | 0.1° |
| O37 | C32 | C31 | C30 | 179.2° | 180.0° |
| C32 | C31 | O36 | C30 | 178.5° | 179.9° |
| C32 | C31 | C30 | C29 | 0.8° | 0.1° |
| C31 | C32 | O37 | H37 | 0.6° | 90.0° |
| C32 | C31 | O36 | H36 | 180.0° | 90.0° |
| C32 | C31 | C30 | H30 | 179.1° | 179.9° |
| O36 | C31 | C30 | C29 | 179.3° | 180.0° |
| O36 | C31 | C30 | H30 | 0.6° | 0.0° |
| C31 | C30 | C29 | H30 | 180.0° | 180.0° |
| C31 | C30 | C29 | C28 | 1.9° | 0.3° |
| C30 | C31 | O36 | H36 | 1.5° | 90.0° |
| C31 | C30 | C29 | H29 | 178.1° | 179.9° |
| C30 | C29 | C28 | H29 | 180.0° | 179.8° |
| C30 | C29 | C28 | H28 | 178.1° | 179.7° |
| C28 | C29 | C30 | H30 | 178.1° | 179.7° |
| C21 | O19 | C18 | O20 | 44.1° | 0.0° |
| C21 | O19 | C18 | C12 | 136.1° | 180.0° |
| O19 | C21 | C22 | H22 | 159.4° | 175.0° |
| O19 | C21 | H211 | H212 | 119.3° | 120.0° |
| O19 | C18 | O20 | C12 | 179.8° | 180.0° |
| O19 | C18 | C12 | C14 | 72.9° | 60.0° |
| O19 | C18 | C12 | N11 | 52.9° | 179.9° |
| C18 | O19 | C21 | H211 | 47.9° | 60.1° |
| C18 | O19 | C21 | H212 | 71.7° | 59.9° |
| O19 | C18 | C12 | H12 | 171.1° | 59.9° |
| O20 | C18 | C12 | C14 | 107.3° | 120.0° |
| O20 | C18 | C12 | N11 | 126.9° | 0.1° |
| O20 | C18 | C12 | H12 | 8.7° | 120.1° |
| C18 | C12 | C14 | N11 | 122.8° | 120.0° |
| C18 | C12 | C14 | H12 | 116.1° | 120.0° |
| C18 | C12 | N11 | H12 | 118.0° | 120.0° |
| C18 | C12 | C14 | O15 | 122.0° | 55.1° |
| C18 | C12 | N11 | C9 | 131.8° | 155.0° |
| C18 | C12 | C14 | H141 | 1.8° | 65.0° |
| C18 | C12 | C14 | H142 | 117.9° | 175.0° |
| C18 | C12 | N11 | HA | 48.2° | 25.1° |
| C14 | C12 | N11 | H12 | 120.8° | 120.0° |
| C12 | C14 | O15 | H141 | 120.1° | 120.1° |
| C12 | C14 | O15 | H142 | 120.2° | 119.9° |
| C14 | C12 | N11 | C9 | 107.0° | 85.0° |
| C12 | C14 | H141 | H142 | 119.5° | 120.0° |
| C14 | C12 | N11 | HA | 73.0° | 94.9° |
| C12 | C14 | O15 | H15 | 180.0° | 180.0° |
| N11 | C12 | C14 | O15 | 0.8° | 65.0° |
| C12 | N11 | C9 | HA | 180.0° | 179.9° |
| C12 | N11 | C9 | O10 | 1.5° | 0.0° |
| C12 | N11 | C9 | C6 | 178.6° | 180.0° |
| N11 | C12 | C14 | H141 | 120.9° | 174.9° |
| N11 | C12 | C14 | H142 | 119.4° | 55.0° |
| O15 | C14 | C12 | H12 | 121.9° | 175.0° |
| O15 | C14 | H141 | H142 | 119.5° | 120.0° |
| N11 | C9 | O10 | C6 | 177.2° | 180.0° |
| N11 | C9 | C6 | C1 | 8.1° | 180.0° |
| N11 | C9 | C6 | C5 | 169.2° | 0.2° |
| C9 | N11 | C12 | H12 | 13.8° | 35.0° |
| O10 | C9 | C6 | C1 | 174.6° | 0.0° |
| O10 | C9 | C6 | C5 | 8.0° | 179.7° |
| O10 | C9 | N11 | HA | 178.5° | 180.0° |
| C9 | C6 | C1 | C5 | 177.3° | 179.7° |
| C9 | C6 | C1 | O8 | 2.9° | 0.1° |
| C9 | C6 | C1 | C2 | 178.2° | 180.0° |
| C9 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | C9 | N11 | HA | 1.4° | 0.1° |
| C9 | C6 | C5 | H5 | 0.5° | 0.0° |
| C6 | C1 | O8 | C2 | 178.9° | 179.9° |
| C1 | C6 | C5 | C4 | 2.2° | 0.2° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C6 | C1 | C2 | O7 | 177.5° | 179.9° |
| C1 | C6 | C5 | H5 | 177.8° | 179.7° |
| C6 | C1 | O8 | H8 | 180.0° | 89.9° |
| C5 | C6 | C1 | O8 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.9° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.0° | 179.9° |
| O8 | C1 | C2 | C3 | 177.2° | 179.9° |
| O8 | C1 | C2 | O7 | 1.5° | 0.1° |
| C1 | C2 | C3 | C4 | 2.9° | 0.3° |
| C1 | C2 | C3 | O7 | 175.5° | 179.9° |
| C2 | C1 | O8 | H8 | 1.1° | 90.0° |
| C1 | C2 | C3 | H3 | 177.1° | 179.9° |
| C1 | C2 | O7 | H7 | 180.0° | 90.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.5° | 0.3° |
| C5 | C4 | C3 | H3 | 178.4° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | O7 | 178.4° | 179.8° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C2 | C3 | C4 | H4 | 178.4° | 179.7° |
| C3 | C2 | O7 | H7 | 4.4° | 90.0° |
| O7 | C2 | C3 | H3 | 1.6° | 0.1° |
| H22 | C22 | N23 | H23 | 172.3° | 145.0° |
| H22 | C22 | C21 | H211 | 80.3° | 55.0° |
| H22 | C22 | C21 | H212 | 39.2° | 65.0° |
| H28 | C28 | C29 | H29 | 1.9° | 0.1° |
| H30 | C30 | C29 | H29 | 1.9° | 0.1° |
| H12 | C12 | C14 | H141 | 118.0° | 54.9° |
| H12 | C12 | C14 | H142 | 1.7° | 65.1° |
| H12 | C12 | N11 | HA | 166.2° | 145.1° |
| H141 | C14 | O15 | H15 | 59.9° | 59.9° |
| H142 | C14 | O15 | H15 | 59.8° | 60.1° |
| H5 | C5 | C4 | H4 | 1.0° | 0.1° |
| H4 | C4 | C3 | H3 | 1.6° | 0.0° |
