ML5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.51Å | |
| O2 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| P1 | C16 | sing | 1.82Å | 1.82Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N2 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O2 | 113.8° | 109.5° |
| O3 | P1 | O4 | 113.3° | 109.5° |
| O3 | P1 | C16 | 104.1° | 109.5° |
| O2 | P1 | O4 | 113.7° | 109.5° |
| O2 | P1 | C16 | 105.1° | 109.5° |
| P1 | O2 | H2 | 109.5° | 114.0° |
| O4 | P1 | C16 | 105.5° | 109.5° |
| P1 | O4 | H1 | 109.5° | 114.0° |
| P1 | C16 | C15 | 111.8° | 109.5° |
| P1 | C16 | H3 | 108.9° | 109.5° |
| P1 | C16 | H4 | 108.9° | 109.5° |
| C16 | C15 | C14 | 113.7° | 109.5° |
| C15 | C16 | H3 | 108.9° | 109.4° |
| C15 | C16 | H4 | 108.9° | 109.5° |
| C16 | C15 | H5 | 108.4° | 109.4° |
| C16 | C15 | H6 | 108.4° | 109.4° |
| C15 | C14 | N2 | 112.9° | 109.5° |
| C15 | C14 | C13 | 111.0° | 109.5° |
| C14 | C15 | H5 | 108.4° | 109.5° |
| C14 | C15 | H6 | 108.4° | 109.5° |
| C15 | C14 | H7 | 106.8° | 109.4° |
| N2 | C14 | C13 | 111.4° | 109.5° |
| N2 | C14 | H7 | 107.3° | 109.5° |
| C14 | N2 | H8 | 109.5° | 111.0° |
| C14 | N2 | H9 | 109.5° | 111.0° |
| C14 | C13 | O1 | 119.4° | 120.0° |
| C14 | C13 | N1 | 116.3° | 120.0° |
| C13 | C14 | H7 | 107.2° | 109.5° |
| O1 | C13 | N1 | 124.2° | 120.0° |
| C13 | N1 | C5 | 125.0° | 120.0° |
| C13 | N1 | H11 | 117.5° | 120.0° |
| N1 | C5 | C6 | 119.2° | 120.1° |
| N1 | C5 | C4 | 121.4° | 120.0° |
| C5 | N1 | H11 | 117.5° | 120.0° |
| C6 | C5 | C4 | 119.2° | 119.9° |
| C5 | C6 | C1 | 120.6° | 119.9° |
| C5 | C6 | H15 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C5 | C4 | H12 | 119.9° | 120.1° |
| C6 | C1 | C7 | 119.8° | 119.9° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C1 | C6 | H15 | 119.7° | 120.1° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C3 | C4 | H12 | 119.9° | 120.0° |
| C4 | C3 | H13 | 119.9° | 119.9° |
| C7 | C1 | C2 | 120.4° | 120.0° |
| C1 | C7 | C8 | 111.1° | 109.5° |
| C1 | C7 | H16 | 109.1° | 109.5° |
| C1 | C7 | H17 | 109.1° | 109.5° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C1 | C2 | H14 | 120.0° | 119.9° |
| C7 | C8 | C9 | 111.0° | 109.5° |
| C8 | C7 | H16 | 109.0° | 109.5° |
| C8 | C7 | H17 | 109.1° | 109.5° |
| C7 | C8 | H18 | 109.1° | 109.5° |
| C7 | C8 | H19 | 109.1° | 109.5° |
| C12 | C11 | C10 | 111.7° | 109.4° |
| C12 | C11 | H24 | 108.9° | 109.5° |
| C12 | C11 | H25 | 108.9° | 109.4° |
| C11 | C12 | H26 | 109.5° | 109.5° |
| C11 | C12 | H27 | 109.5° | 109.4° |
| C11 | C12 | H28 | 109.5° | 109.4° |
| C8 | C9 | C10 | 111.0° | 109.4° |
| C9 | C8 | H18 | 109.1° | 109.5° |
| C9 | C8 | H19 | 109.1° | 109.5° |
| C8 | C9 | H20 | 109.1° | 109.5° |
| C8 | C9 | H21 | 109.1° | 109.5° |
| C11 | C10 | C9 | 111.1° | 109.4° |
| C11 | C10 | H22 | 109.1° | 109.5° |
| C11 | C10 | H23 | 109.0° | 109.5° |
| C10 | C11 | H24 | 108.9° | 109.5° |
| C10 | C11 | H25 | 108.9° | 109.5° |
| C10 | C9 | H20 | 109.1° | 109.5° |
| C10 | C9 | H21 | 109.1° | 109.4° |
| C9 | C10 | H22 | 109.0° | 109.5° |
| C9 | C10 | H23 | 109.1° | 109.4° |
| C2 | C3 | H13 | 119.9° | 120.0° |
| C3 | C2 | H14 | 120.0° | 119.9° |
| H3 | C16 | H4 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H8 | N2 | H9 | 109.4° | 111.1° |
| H16 | C7 | H17 | 109.4° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
| H22 | C10 | H23 | 109.5° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.5° |
| H26 | C12 | H27 | 109.5° | 109.5° |
| H26 | C12 | H28 | 109.5° | 109.5° |
| H27 | C12 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O2 | O4 | 131.8° | 120.0° |
| O3 | P1 | O2 | C16 | 113.3° | 120.0° |
| O3 | P1 | O4 | C16 | 113.3° | 120.0° |
| O3 | P1 | C16 | C15 | 115.5° | 55.0° |
| O3 | P1 | O4 | H1 | 0.0° | 60.1° |
| O3 | P1 | O2 | H2 | 0.0° | 180.0° |
| O3 | P1 | C16 | H3 | 124.1° | 65.0° |
| O3 | P1 | C16 | H4 | 4.8° | 175.0° |
| O2 | P1 | O4 | C16 | 114.6° | 120.0° |
| O2 | P1 | C16 | C15 | 124.5° | 65.0° |
| O2 | P1 | O4 | H1 | 132.1° | 59.9° |
| O2 | P1 | C16 | H3 | 4.2° | 175.0° |
| O2 | P1 | C16 | H4 | 115.1° | 55.0° |
| O4 | P1 | C16 | C15 | 4.1° | 175.0° |
| O4 | P1 | O2 | H2 | 131.7° | 60.0° |
| O4 | P1 | C16 | H3 | 116.3° | 55.0° |
| O4 | P1 | C16 | H4 | 124.4° | 65.0° |
| P1 | C16 | C15 | H3 | 120.4° | 120.0° |
| P1 | C16 | C15 | H4 | 120.3° | 120.0° |
| P1 | C16 | C15 | C14 | 107.2° | 180.0° |
| C16 | P1 | O4 | H1 | 113.3° | 179.9° |
| C16 | P1 | O2 | H2 | 113.3° | 60.0° |
| P1 | C16 | H3 | H4 | 118.9° | 120.0° |
| P1 | C16 | C15 | H5 | 132.2° | 60.0° |
| P1 | C16 | C15 | H6 | 13.4° | 60.0° |
| C16 | C15 | C14 | H5 | 120.6° | 120.0° |
| C16 | C15 | C14 | H6 | 120.7° | 120.0° |
| C16 | C15 | C14 | N2 | 8.5° | 65.0° |
| C16 | C15 | C14 | C13 | 117.4° | 175.0° |
| C15 | C16 | H3 | H4 | 118.9° | 120.0° |
| C16 | C15 | H5 | H6 | 118.1° | 119.9° |
| C16 | C15 | C14 | H7 | 126.1° | 55.0° |
| C15 | C14 | N2 | C13 | 125.7° | 120.0° |
| C15 | C14 | N2 | H7 | 117.3° | 120.0° |
| C15 | C14 | C13 | H7 | 116.2° | 120.0° |
| C15 | C14 | C13 | O1 | 73.4° | 100.0° |
| C15 | C14 | C13 | N1 | 109.0° | 80.0° |
| C14 | C15 | C16 | H3 | 13.2° | 60.0° |
| C14 | C15 | C16 | H4 | 132.4° | 60.0° |
| C14 | C15 | H5 | H6 | 118.0° | 120.1° |
| C15 | C14 | N2 | H8 | 180.0° | 64.0° |
| C15 | C14 | N2 | H9 | 60.0° | 60.0° |
| N2 | C14 | C13 | H7 | 117.1° | 120.0° |
| N2 | C14 | C13 | O1 | 53.3° | 20.0° |
| N2 | C14 | C13 | N1 | 124.3° | 160.0° |
| N2 | C14 | C15 | H5 | 129.1° | 55.0° |
| N2 | C14 | C15 | H6 | 112.2° | 175.0° |
| C14 | N2 | H8 | H9 | 120.0° | 124.0° |
| C14 | C13 | O1 | N1 | 177.4° | 180.0° |
| C14 | C13 | N1 | C5 | 163.0° | 175.4° |
| C13 | C14 | C15 | H5 | 3.2° | 65.0° |
| C13 | C14 | C15 | H6 | 121.9° | 55.0° |
| C13 | C14 | N2 | H8 | 54.4° | 176.0° |
| C13 | C14 | N2 | H9 | 174.3° | 60.0° |
| C14 | C13 | N1 | H11 | 17.0° | 4.6° |
| O1 | C13 | N1 | C5 | 19.6° | 4.7° |
| O1 | C13 | C14 | H7 | 170.4° | 140.0° |
| O1 | C13 | N1 | H11 | 160.4° | 175.3° |
| C13 | N1 | C5 | H11 | 180.0° | 180.0° |
| C13 | N1 | C5 | C6 | 135.3° | 144.9° |
| C13 | N1 | C5 | C4 | 49.3° | 35.3° |
| N1 | C13 | C14 | H7 | 7.2° | 40.0° |
| N1 | C5 | C6 | C4 | 175.4° | 179.8° |
| N1 | C5 | C6 | C1 | 178.4° | 179.8° |
| N1 | C5 | C4 | C3 | 178.6° | 180.0° |
| N1 | C5 | C4 | H12 | 1.4° | 0.0° |
| N1 | C5 | C6 | H15 | 1.6° | 0.0° |
| C5 | C6 | C1 | H15 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 3.3° | 0.3° |
| C5 | C6 | C1 | C7 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 2.1° | 0.5° |
| C6 | C5 | N1 | H11 | 44.7° | 35.1° |
| C6 | C5 | C4 | H12 | 176.7° | 179.8° |
| C4 | C5 | C6 | C1 | 3.0° | 0.5° |
| C5 | C4 | C3 | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.7° | 0.0° |
| C4 | C5 | N1 | H11 | 130.7° | 144.7° |
| C5 | C4 | C3 | H13 | 177.3° | 180.0° |
| C4 | C5 | C6 | H15 | 177.0° | 179.7° |
| C6 | C1 | C7 | C2 | 178.0° | 179.6° |
| C6 | C1 | C7 | C8 | 131.2° | 90.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.2° |
| C6 | C1 | C2 | H14 | 178.6° | 179.8° |
| C6 | C1 | C7 | H16 | 10.9° | 150.0° |
| C6 | C1 | C7 | H17 | 108.6° | 30.1° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C4 | C3 | C2 | H14 | 178.2° | 180.0° |
| C1 | C7 | C8 | H16 | 120.3° | 120.0° |
| C1 | C7 | C8 | H17 | 120.3° | 120.1° |
| C1 | C7 | C8 | C9 | 170.3° | 180.0° |
| C7 | C1 | C2 | C3 | 179.4° | 179.8° |
| C7 | C1 | C2 | H14 | 0.5° | 0.2° |
| C7 | C1 | C6 | H15 | 0.1° | 0.2° |
| C1 | C7 | H16 | H17 | 119.2° | 120.0° |
| C1 | C7 | C8 | H18 | 50.0° | 60.0° |
| C1 | C7 | C8 | H19 | 69.5° | 60.0° |
| C2 | C1 | C7 | C8 | 50.8° | 90.4° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | H13 | 178.2° | 180.0° |
| C2 | C1 | C6 | H15 | 177.9° | 179.8° |
| C2 | C1 | C7 | H16 | 171.1° | 29.6° |
| C2 | C1 | C7 | H17 | 69.5° | 149.5° |
| C7 | C8 | C9 | H18 | 120.2° | 120.0° |
| C7 | C8 | C9 | H19 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 157.3° | 180.0° |
| C8 | C7 | H16 | H17 | 119.2° | 120.0° |
| C7 | C8 | H18 | H19 | 119.3° | 120.0° |
| C7 | C8 | C9 | H20 | 37.1° | 60.0° |
| C7 | C8 | C9 | H21 | 82.5° | 60.0° |
| C12 | C11 | C10 | H24 | 120.3° | 120.0° |
| C12 | C11 | C10 | H25 | 120.4° | 119.9° |
| C12 | C11 | C10 | C9 | 177.2° | NaN° |
| C12 | C11 | C10 | H22 | 57.0° | 60.0° |
| C12 | C11 | C10 | H23 | 62.5° | 60.1° |
| C12 | C11 | H24 | H25 | 119.0° | 120.0° |
| C11 | C12 | H26 | H27 | 120.0° | 120.0° |
| C11 | C12 | H26 | H28 | 120.0° | 120.0° |
| C11 | C12 | H27 | H28 | 120.0° | 119.9° |
| C8 | C9 | C10 | C11 | 167.2° | 180.0° |
| C8 | C9 | C10 | H20 | 120.2° | 120.0° |
| C8 | C9 | C10 | H21 | 120.3° | 119.9° |
| C9 | C8 | C7 | H16 | 69.4° | 60.0° |
| C9 | C8 | C7 | H17 | 50.0° | 60.0° |
| C9 | C8 | H18 | H19 | 119.3° | 120.0° |
| C8 | C9 | H20 | H21 | 119.3° | 120.0° |
| C8 | C9 | C10 | H22 | 47.0° | 60.0° |
| C8 | C9 | C10 | H23 | 72.5° | 60.0° |
| C11 | C10 | C9 | H22 | 120.3° | 120.0° |
| C11 | C10 | C9 | H23 | 120.2° | 120.0° |
| C11 | C10 | C9 | H20 | 47.0° | 60.0° |
| C11 | C10 | C9 | H21 | 72.5° | 60.1° |
| C11 | C10 | H22 | H23 | 119.2° | 120.1° |
| C10 | C11 | H24 | H25 | 119.0° | 120.0° |
| C10 | C11 | C12 | H26 | 180.0° | 60.0° |
| C10 | C11 | C12 | H27 | 60.0° | 60.1° |
| C10 | C11 | C12 | H28 | 60.0° | 180.0° |
| C10 | C9 | C8 | H18 | 82.5° | 60.0° |
| C10 | C9 | C8 | H19 | 37.1° | 60.0° |
| C10 | C9 | H20 | H21 | 119.3° | 120.0° |
| C9 | C10 | H22 | H23 | 119.2° | 119.9° |
| C9 | C10 | C11 | H24 | 62.5° | 60.0° |
| C9 | C10 | C11 | H25 | 56.9° | 60.1° |
| C2 | C3 | C4 | H12 | 177.3° | 180.0° |
| H3 | C16 | C15 | H5 | 107.5° | 179.9° |
| H3 | C16 | C15 | H6 | 133.8° | 60.0° |
| H4 | C16 | C15 | H5 | 11.8° | 60.0° |
| H4 | C16 | C15 | H6 | 106.9° | 180.0° |
| H5 | C15 | C14 | H7 | 113.3° | 175.0° |
| H6 | C15 | C14 | H7 | 5.5° | 65.0° |
| H7 | C14 | N2 | H8 | 62.6° | 56.0° |
| H7 | C14 | N2 | H9 | 57.3° | 180.0° |
| H12 | C4 | C3 | H13 | 2.7° | 0.1° |
| H13 | C3 | C2 | H14 | 1.8° | 0.1° |
| H16 | C7 | C8 | H18 | 170.3° | 179.9° |
| H16 | C7 | C8 | H19 | 50.8° | 60.0° |
| H17 | C7 | C8 | H18 | 70.2° | 60.0° |
| H17 | C7 | C8 | H19 | 170.2° | 180.0° |
| H18 | C8 | C9 | H20 | 157.3° | 180.0° |
| H18 | C8 | C9 | H21 | 37.8° | 60.0° |
| H19 | C8 | C9 | H20 | 83.1° | 60.0° |
| H19 | C8 | C9 | H21 | 157.3° | 179.9° |
| H20 | C9 | C10 | H22 | 73.2° | 180.0° |
| H20 | C9 | C10 | H23 | 167.3° | 60.0° |
| H21 | C9 | C10 | H22 | 167.2° | 60.0° |
| H21 | C9 | C10 | H23 | 47.7° | 180.0° |
| H22 | C10 | C11 | H24 | 177.3° | 180.0° |
| H22 | C10 | C11 | H25 | 63.4° | 59.9° |
| H23 | C10 | C11 | H24 | 57.8° | 59.9° |
| H23 | C10 | C11 | H25 | 177.1° | 180.0° |
| H24 | C11 | C12 | H26 | 59.7° | 180.0° |
| H24 | C11 | C12 | H27 | 60.3° | 60.0° |
| H24 | C11 | C12 | H28 | 179.7° | 60.0° |
| H25 | C11 | C12 | H26 | 59.6° | 60.0° |
| H25 | C11 | C12 | H27 | 179.7° | 180.0° |
| H25 | C11 | C12 | H28 | 60.3° | 60.1° |
| H26 | C12 | H27 | H28 | 120.0° | 120.1° |
