QMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.25Å | |
| C4 | C3 | doub | 1.33Å | 1.40Å | |
| C5 | O7 | sing | 1.35Å | 1.22Å | |
| C5 | C3 | sing | 1.47Å | 1.42Å | |
| C3 | O5 | sing | 1.36Å | 1.38Å | |
| O5 | P1 | sing | 1.61Å | 1.62Å | |
| O4 | P1 | doub | 1.48Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.58Å | |
| P1 | O3 | sing | 1.61Å | 1.48Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O12 | C19 | doub | 1.22Å | 1.20Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C19 | N3 | sing | 1.33Å | 1.36Å | |
| C19 | N2 | sing | 1.34Å | 1.36Å | |
| N3 | C9 | doub | 1.33Å | 1.36Å | |
| C6 | O8 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N2 | C18 | sing | 1.35Å | 1.37Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| O9 | C7 | sing | 1.43Å | 1.40Å | |
| C9 | N1 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | sing | 1.47Å | 1.39Å | |
| N1 | C17 | sing | 1.38Å | 1.39Å | |
| C18 | C10 | sing | 1.47Å | 1.45Å | |
| C18 | O11 | doub | 1.22Å | 1.21Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.37Å | |
| C12 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | O10 | sing | 1.36Å | 1.23Å | |
| C15 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| O7 | H21 | sing | 0.97Å | 0.95Å | |
| O9 | H10 | sing | 0.97Å | 0.95Å | |
| O10 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | O7 | 123.9° | 120.0° |
| O6 | C5 | C3 | 118.5° | 120.0° |
| C4 | C3 | C5 | 125.4° | 120.0° |
| C4 | C3 | O5 | 116.6° | 120.0° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| O7 | C5 | C3 | 117.6° | 120.0° |
| C5 | O7 | H21 | 109.5° | 117.0° |
| C5 | C3 | O5 | 117.8° | 120.0° |
| C3 | O5 | P1 | 124.6° | 114.0° |
| O5 | P1 | O4 | 111.2° | 109.5° |
| O5 | P1 | O2 | 107.1° | 109.5° |
| O5 | P1 | O3 | 111.2° | 109.5° |
| O4 | P1 | O2 | 105.5° | 109.5° |
| O4 | P1 | O3 | 117.9° | 109.5° |
| O2 | P1 | O3 | 102.9° | 109.4° |
| P1 | O2 | C2 | 118.3° | 123.0° |
| P1 | O3 | H19 | 109.5° | 114.0° |
| O2 | C2 | C1 | 112.8° | 109.5° |
| O2 | C2 | H4 | 108.6° | 109.5° |
| O2 | C2 | H3 | 108.7° | 109.5° |
| C2 | C1 | O1 | 112.7° | 109.4° |
| C2 | C1 | C6 | 112.4° | 109.5° |
| C2 | C1 | H2 | 107.9° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.4° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| O1 | C1 | C6 | 107.2° | 109.4° |
| O1 | C1 | H2 | 108.9° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O12 | C19 | N3 | 120.9° | 117.9° |
| O12 | C19 | N2 | 121.3° | 118.0° |
| C1 | C6 | O8 | 112.3° | 109.4° |
| C1 | C6 | C7 | 108.4° | 109.5° |
| C6 | C1 | H2 | 107.6° | 109.5° |
| C1 | C6 | H7 | 108.0° | 109.5° |
| N3 | C19 | N2 | 117.8° | 124.1° |
| C19 | N3 | C9 | 122.3° | 121.5° |
| C19 | N2 | C18 | 124.8° | 121.1° |
| C19 | N2 | H17 | 117.6° | 119.5° |
| N3 | C9 | N1 | 120.0° | 121.9° |
| N3 | C9 | C10 | 120.4° | 118.4° |
| O8 | C6 | C7 | 110.4° | 109.5° |
| O8 | C6 | H7 | 109.6° | 109.4° |
| C6 | O8 | H8 | 109.5° | 114.0° |
| C6 | C7 | C8 | 111.4° | 109.5° |
| C6 | C7 | O9 | 109.5° | 109.5° |
| C7 | C6 | H7 | 108.0° | 109.5° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| N2 | C18 | C10 | 116.1° | 117.2° |
| N2 | C18 | O11 | 119.5° | 121.4° |
| C18 | N2 | H17 | 117.6° | 119.4° |
| C7 | C8 | N1 | 107.8° | 109.5° |
| C8 | C7 | O9 | 109.5° | 109.5° |
| C8 | C7 | H9 | 108.2° | 109.5° |
| C7 | C8 | H11 | 109.9° | 109.5° |
| C7 | C8 | H12 | 109.9° | 109.5° |
| C8 | N1 | C9 | 120.2° | 119.8° |
| C8 | N1 | C17 | 118.7° | 119.8° |
| N1 | C8 | H11 | 109.9° | 109.5° |
| N1 | C8 | H12 | 109.9° | 109.5° |
| O9 | C7 | H9 | 110.0° | 109.4° |
| C7 | O9 | H10 | 109.5° | 114.0° |
| N1 | C9 | C10 | 119.5° | 119.7° |
| C9 | N1 | C17 | 120.5° | 120.4° |
| C9 | C10 | C18 | 118.6° | 117.8° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| N1 | C17 | C16 | 120.1° | 119.8° |
| N1 | C17 | C12 | 120.6° | 120.9° |
| C10 | C18 | O11 | 124.4° | 121.5° |
| C18 | C10 | C11 | 121.6° | 122.3° |
| C10 | C11 | C12 | 121.0° | 118.8° |
| C10 | C11 | H13 | 119.5° | 120.6° |
| C16 | C17 | C12 | 119.2° | 119.3° |
| C17 | C16 | C15 | 119.7° | 119.9° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| C17 | C12 | C11 | 118.5° | 120.3° |
| C17 | C12 | C13 | 119.7° | 119.7° |
| C16 | C15 | O10 | 119.9° | 119.7° |
| C16 | C15 | C14 | 119.9° | 120.6° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C11 | C12 | C13 | 121.8° | 120.0° |
| C12 | C11 | H13 | 119.5° | 120.6° |
| C12 | C13 | C14 | 121.2° | 119.9° |
| C12 | C13 | H14 | 119.4° | 120.0° |
| O10 | C15 | C14 | 120.2° | 119.7° |
| C15 | O10 | H18 | 109.5° | 114.0° |
| C15 | C14 | C13 | 120.3° | 120.5° |
| C15 | C14 | H15 | 119.8° | 119.8° |
| C14 | C13 | H14 | 119.4° | 120.1° |
| C13 | C14 | H15 | 119.9° | 119.7° |
| H4 | C2 | H3 | 109.4° | 109.5° |
| H6 | C4 | H5 | 120.0° | 120.0° |
| H11 | C8 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C3 | C4 | 31.5° | 180.0° |
| O6 | C5 | O7 | C3 | 179.3° | 180.0° |
| O6 | C5 | C3 | O5 | 144.3° | 0.1° |
| O6 | C5 | O7 | H21 | 0.0° | 0.1° |
| C4 | C3 | C5 | O7 | 147.8° | 0.0° |
| C4 | C3 | C5 | O5 | 175.8° | 179.9° |
| C4 | C3 | O5 | P1 | 60.6° | 47.7° |
| C3 | C4 | H6 | H5 | 180.0° | 179.9° |
| O7 | C5 | C3 | O5 | 36.4° | 179.9° |
| C5 | C3 | O5 | P1 | 115.6° | 132.3° |
| C5 | C3 | C4 | H6 | 175.8° | 1.5° |
| C5 | C3 | C4 | H5 | 4.2° | 178.4° |
| C3 | C5 | O7 | H21 | 179.3° | 179.9° |
| C3 | O5 | P1 | O4 | 13.0° | 53.7° |
| C3 | O5 | P1 | O2 | 101.8° | 173.7° |
| C3 | O5 | P1 | O3 | 146.5° | 66.3° |
| O5 | C3 | C4 | H6 | 0.0° | 178.5° |
| O5 | C3 | C4 | H5 | 180.0° | 1.6° |
| O5 | P1 | O4 | O2 | 115.8° | 120.0° |
| O5 | P1 | O4 | O3 | 130.1° | 120.0° |
| O5 | P1 | O2 | O3 | 117.3° | 120.0° |
| O5 | P1 | O2 | C2 | 136.2° | 175.0° |
| O5 | P1 | O3 | H19 | 130.1° | 60.0° |
| O4 | P1 | O2 | O3 | 124.1° | 120.0° |
| O4 | P1 | O2 | C2 | 105.3° | 55.0° |
| O4 | P1 | O3 | H19 | 0.0° | 180.0° |
| P1 | O2 | C2 | C1 | 68.3° | 180.0° |
| P1 | O2 | C2 | H4 | 52.2° | 60.1° |
| P1 | O2 | C2 | H3 | 171.2° | 60.0° |
| O2 | P1 | O3 | H19 | 115.5° | 60.0° |
| O3 | P1 | O2 | C2 | 18.9° | 65.0° |
| O2 | C2 | C1 | H4 | 120.5° | 119.9° |
| O2 | C2 | C1 | H3 | 120.5° | 120.1° |
| O2 | C2 | C1 | O1 | 15.8° | 65.1° |
| O2 | C2 | C1 | C6 | 137.0° | 175.0° |
| O2 | C2 | C1 | H2 | 104.5° | 55.0° |
| O2 | C2 | H4 | H3 | 118.5° | 120.1° |
| C2 | C1 | O1 | C6 | 124.2° | 119.9° |
| C2 | C1 | O1 | H2 | 119.7° | 120.0° |
| C2 | C1 | C6 | H2 | 118.7° | 120.0° |
| C2 | C1 | C6 | O8 | 7.8° | 60.0° |
| C2 | C1 | C6 | C7 | 130.0° | 180.0° |
| C2 | C1 | O1 | H1 | 0.9° | 60.0° |
| C1 | C2 | H4 | H3 | 118.5° | 120.0° |
| C2 | C1 | C6 | H7 | 113.1° | 59.9° |
| O1 | C1 | C6 | H2 | 117.0° | 120.0° |
| O1 | C1 | C6 | O8 | 132.2° | 179.9° |
| O1 | C1 | C6 | C7 | 105.7° | 60.0° |
| O1 | C1 | C2 | H4 | 104.7° | 175.0° |
| O1 | C1 | C2 | H3 | 136.3° | 55.0° |
| O1 | C1 | C6 | H7 | 11.2° | 60.0° |
| O12 | C19 | N3 | N2 | 179.7° | 179.3° |
| O12 | C19 | N3 | C9 | 179.4° | 180.0° |
| O12 | C19 | N2 | C18 | 179.4° | 179.7° |
| O12 | C19 | N2 | H17 | 0.6° | 0.6° |
| C1 | C6 | O8 | C7 | 121.1° | 120.0° |
| C1 | C6 | O8 | H7 | 120.1° | 120.0° |
| C1 | C6 | C7 | H7 | 116.8° | 120.1° |
| C1 | C6 | C7 | C8 | 54.2° | 180.0° |
| C1 | C6 | C7 | O9 | 67.0° | 60.0° |
| C6 | C1 | O1 | H1 | 123.3° | 59.9° |
| C6 | C1 | C2 | H4 | 16.5° | 55.1° |
| C6 | C1 | C2 | H3 | 102.5° | 64.9° |
| C1 | C6 | C7 | H9 | 173.1° | 60.0° |
| C1 | C6 | O8 | H8 | 180.0° | 60.0° |
| N3 | C19 | N2 | C18 | 0.3° | 0.3° |
| C19 | N3 | C9 | N1 | 178.0° | 179.7° |
| C19 | N3 | C9 | C10 | 0.1° | 0.6° |
| N3 | C19 | N2 | H17 | 179.7° | 180.0° |
| N2 | C19 | N3 | C9 | 0.3° | 0.7° |
| C19 | N2 | C18 | H17 | 180.0° | 179.7° |
| C19 | N2 | C18 | C10 | 0.1° | 0.0° |
| C19 | N2 | C18 | O11 | 179.8° | 179.9° |
| N3 | C9 | N1 | C8 | 7.4° | 0.4° |
| N3 | C9 | N1 | C10 | 178.0° | 179.7° |
| N3 | C9 | N1 | C17 | 178.4° | 179.7° |
| N3 | C9 | C10 | C18 | 0.4° | 0.2° |
| N3 | C9 | C10 | C11 | 180.0° | 179.7° |
| O8 | C6 | C7 | H7 | 119.8° | 120.0° |
| O8 | C6 | C7 | C8 | 177.6° | 60.0° |
| O8 | C6 | C7 | O9 | 56.4° | 180.0° |
| O8 | C6 | C1 | H2 | 110.8° | 60.0° |
| O8 | C6 | C7 | H9 | 63.6° | 60.0° |
| C6 | C7 | C8 | O9 | 121.2° | 120.0° |
| C6 | C7 | C8 | H9 | 118.9° | 120.0° |
| C6 | C7 | C8 | N1 | 177.4° | 180.0° |
| C6 | C7 | O9 | H9 | 118.9° | 120.0° |
| C7 | C6 | C1 | H2 | 11.4° | 60.0° |
| C6 | C7 | C8 | H11 | 62.8° | 60.0° |
| C6 | C7 | C8 | H12 | 57.7° | 60.0° |
| C7 | C6 | O8 | H8 | 58.9° | 60.0° |
| C6 | C7 | O9 | H10 | 180.0° | 60.0° |
| N2 | C18 | C10 | C9 | 0.4° | 0.1° |
| N2 | C18 | C10 | O11 | 179.8° | 179.9° |
| N2 | C18 | C10 | C11 | 180.0° | 180.0° |
| C7 | C8 | N1 | H11 | 119.8° | 120.0° |
| C7 | C8 | N1 | H12 | 119.7° | 120.0° |
| C8 | C7 | O9 | H9 | 118.8° | 120.0° |
| C7 | C8 | N1 | C9 | 97.0° | 90.0° |
| C7 | C8 | N1 | C17 | 74.1° | 90.1° |
| C8 | C7 | C6 | H7 | 62.6° | 60.0° |
| C7 | C8 | H11 | H12 | 120.8° | 120.0° |
| C8 | C7 | O9 | H10 | 57.7° | 60.0° |
| N1 | C8 | C7 | O9 | 61.4° | 60.0° |
| C8 | N1 | C9 | C17 | 171.0° | 179.9° |
| C8 | N1 | C9 | C10 | 174.6° | 179.9° |
| C8 | N1 | C17 | C16 | 7.2° | 0.2° |
| C8 | N1 | C17 | C12 | 174.4° | 180.0° |
| N1 | C8 | C7 | H9 | 58.5° | 60.0° |
| N1 | C8 | H11 | H12 | 120.7° | 120.0° |
| O9 | C7 | C6 | H7 | 176.2° | 60.1° |
| O9 | C7 | C8 | H11 | 58.4° | 60.1° |
| O9 | C7 | C8 | H12 | 178.9° | 180.0° |
| N1 | C9 | C10 | C18 | 177.6° | 180.0° |
| N1 | C9 | C10 | C11 | 2.0° | 0.1° |
| C9 | N1 | C17 | C16 | 178.3° | 179.9° |
| C9 | N1 | C17 | C12 | 3.2° | 0.0° |
| C9 | N1 | C8 | H11 | 22.7° | 30.0° |
| C9 | N1 | C8 | H12 | 143.2° | 150.0° |
| C10 | C9 | N1 | C17 | 3.6° | 0.0° |
| C9 | C10 | C18 | C11 | 179.6° | 179.9° |
| C9 | C10 | C18 | O11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| N1 | C17 | C16 | C12 | 178.5° | 179.8° |
| N1 | C17 | C16 | C15 | 178.1° | 180.0° |
| N1 | C17 | C12 | C11 | 1.2° | 0.0° |
| N1 | C17 | C12 | C13 | 177.4° | 179.9° |
| C17 | N1 | C8 | H11 | 166.1° | 149.9° |
| C17 | N1 | C8 | H12 | 45.6° | 30.0° |
| N1 | C17 | C16 | H16 | 1.9° | 0.1° |
| C18 | C10 | C11 | C12 | 179.6° | 180.0° |
| C18 | C10 | C11 | H13 | 0.4° | 0.1° |
| C10 | C18 | N2 | H17 | 179.9° | 179.7° |
| O11 | C18 | C10 | C11 | 0.2° | 0.1° |
| O11 | C18 | N2 | H17 | 0.2° | 0.2° |
| C10 | C11 | C12 | C17 | 0.4° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C12 | C11 | 179.6° | 179.9° |
| C16 | C17 | C12 | C13 | 1.1° | 0.1° |
| C17 | C16 | C15 | O10 | 179.6° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.1° |
| C12 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C12 | C11 | C13 | 178.5° | 180.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.0° |
| C17 | C12 | C11 | H13 | 179.6° | 180.0° |
| C17 | C12 | C13 | H14 | 178.7° | 180.0° |
| C12 | C17 | C16 | H16 | 179.6° | 180.0° |
| C16 | C15 | O10 | C14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | O10 | H18 | 180.0° | 90.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 0.2° | 0.1° |
| C12 | C13 | C14 | C15 | 0.8° | 0.1° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 1.1° | 0.0° |
| C12 | C13 | C14 | H15 | 179.2° | 180.0° |
| O10 | C15 | C14 | C13 | 179.8° | 180.0° |
| O10 | C15 | C14 | H15 | 0.2° | 0.1° |
| O10 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | H14 | 179.2° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C14 | C15 | O10 | H18 | 0.3° | 89.9° |
| H2 | C1 | O1 | H1 | 120.6° | 180.0° |
| H2 | C1 | C2 | H4 | 135.0° | 65.0° |
| H2 | C1 | C2 | H3 | 16.0° | 175.0° |
| H2 | C1 | C6 | H7 | 128.2° | 180.0° |
| H7 | C6 | C7 | H9 | 56.3° | 180.0° |
| H7 | C6 | O8 | H8 | 60.0° | 179.9° |
| H9 | C7 | C8 | H11 | 178.2° | 180.0° |
| H9 | C7 | C8 | H12 | 61.2° | 60.0° |
| H9 | C7 | O9 | H10 | 61.1° | 180.0° |
| H14 | C13 | C14 | H15 | 0.8° | 0.1° |
