JWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| C27 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | N24 | sing | 1.35Å | 1.39Å | |
| N24 | C23 | sing | 1.47Å | 1.47Å | |
| C23 | C18 | sing | 1.51Å | 1.48Å | |
| O19 | C18 | sing | 1.34Å | 1.36Å | Aromatic |
| O19 | N20 | sing | 1.21Å | 1.40Å | Aromatic |
| C18 | C07 | doub | 1.37Å | 1.37Å | Aromatic |
| N20 | C21 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C07 | C02 | sing | 1.48Å | 1.44Å | |
| C21 | C22 | sing | 1.51Å | 1.48Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| C17 | C13 | sing | 1.54Å | 1.52Å | |
| C01 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.55Å | 1.52Å | |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | S08 | sing | 1.76Å | 1.79Å | |
| C05 | C11 | sing | 1.51Å | 1.51Å | |
| N12 | S08 | sing | 1.66Å | 1.69Å | |
| O10 | S08 | doub | 1.42Å | 1.45Å | |
| S08 | O09 | doub | 1.42Å | 1.45Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| N24 | H22 | sing | 0.97Å | 1.00Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | C27 | 120.5° | 120.0° |
| O26 | C25 | N24 | 124.7° | 120.0° |
| C27 | C25 | N24 | 114.8° | 120.0° |
| C25 | C27 | H23 | 109.5° | 109.4° |
| C25 | C27 | H24 | 109.5° | 109.5° |
| C25 | C27 | H25 | 109.5° | 109.5° |
| C25 | N24 | C23 | 121.8° | 120.0° |
| C25 | N24 | H22 | 119.1° | 120.0° |
| N24 | C23 | C18 | 109.1° | 109.5° |
| N24 | C23 | H20 | 109.5° | 109.5° |
| N24 | C23 | H21 | 109.6° | 109.5° |
| C23 | N24 | H22 | 119.1° | 120.0° |
| C23 | C18 | O19 | 117.1° | 126.9° |
| C23 | C18 | C07 | 134.3° | 126.8° |
| C18 | C23 | H20 | 109.6° | 109.4° |
| C18 | C23 | H21 | 109.6° | 109.5° |
| C18 | O19 | N20 | 109.3° | 111.8° |
| O19 | C18 | C07 | 108.6° | 106.3° |
| O19 | N20 | C21 | 105.8° | 112.0° |
| C18 | C07 | C21 | 105.3° | 103.6° |
| C18 | C07 | C02 | 124.9° | 128.2° |
| N20 | C21 | C07 | 110.9° | 106.3° |
| N20 | C21 | C22 | 121.9° | 126.9° |
| C21 | C07 | C02 | 129.8° | 128.2° |
| C07 | C21 | C22 | 127.2° | 126.8° |
| C07 | C02 | C03 | 121.4° | 120.1° |
| C07 | C02 | C01 | 118.5° | 120.1° |
| C21 | C22 | H17 | 109.5° | 109.5° |
| C21 | C22 | H18 | 109.5° | 109.5° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C03 | C02 | C01 | 120.1° | 119.8° |
| C02 | C03 | C04 | 119.5° | 119.9° |
| C02 | C03 | H2 | 120.2° | 120.1° |
| C02 | C01 | C06 | 120.4° | 119.9° |
| C02 | C01 | H1 | 119.8° | 120.1° |
| C03 | C04 | C05 | 121.4° | 120.1° |
| C04 | C03 | H2 | 120.3° | 120.0° |
| C03 | C04 | H3 | 119.3° | 119.9° |
| C16 | C17 | C13 | 105.5° | 104.2° |
| C17 | C16 | C15 | 106.3° | 102.7° |
| C17 | C16 | H13 | 110.3° | 110.7° |
| C17 | C16 | H14 | 110.3° | 110.9° |
| C16 | C17 | H15 | 110.4° | 110.4° |
| C16 | C17 | H16 | 110.5° | 110.5° |
| C17 | C13 | C14 | 103.4° | 106.6° |
| C17 | C13 | N12 | 109.2° | 110.1° |
| C17 | C13 | H8 | 111.7° | 110.1° |
| C13 | C17 | H15 | 110.5° | 110.5° |
| C13 | C17 | H16 | 110.4° | 110.6° |
| C01 | C06 | C05 | 120.4° | 120.1° |
| C01 | C06 | S08 | 116.1° | 120.0° |
| C06 | C01 | H1 | 119.8° | 120.1° |
| C16 | C15 | C14 | 105.2° | 104.2° |
| C16 | C15 | H11 | 110.5° | 110.5° |
| C16 | C15 | H12 | 110.5° | 110.6° |
| C15 | C16 | H13 | 110.3° | 110.7° |
| C15 | C16 | H14 | 110.3° | 110.8° |
| C04 | C05 | C06 | 118.2° | 120.3° |
| C04 | C05 | C11 | 117.2° | 119.9° |
| C05 | C04 | H3 | 119.3° | 120.0° |
| C14 | C13 | N12 | 108.0° | 110.0° |
| C13 | C14 | C15 | 101.9° | 106.6° |
| C14 | C13 | H8 | 111.6° | 110.0° |
| C13 | C14 | H9 | 111.3° | 110.0° |
| C13 | C14 | H10 | 111.3° | 110.1° |
| C13 | N12 | S08 | 120.3° | 120.0° |
| C13 | N12 | H7 | 106.7° | 120.0° |
| N12 | C13 | H8 | 112.5° | 110.0° |
| C15 | C14 | H9 | 111.3° | 110.1° |
| C15 | C14 | H10 | 111.3° | 110.0° |
| C14 | C15 | H11 | 110.5° | 110.5° |
| C14 | C15 | H12 | 110.5° | 110.6° |
| C05 | C06 | S08 | 123.5° | 120.0° |
| C06 | C05 | C11 | 124.6° | 119.9° |
| C06 | S08 | N12 | 102.9° | 107.2° |
| C06 | S08 | O10 | 107.0° | 106.4° |
| C06 | S08 | O09 | 106.0° | 106.4° |
| C05 | C11 | H4 | 109.5° | 109.5° |
| C05 | C11 | H5 | 109.5° | 109.5° |
| C05 | C11 | H6 | 109.5° | 109.5° |
| N12 | S08 | O10 | 108.3° | 106.4° |
| N12 | S08 | O09 | 111.2° | 106.4° |
| S08 | N12 | H7 | 106.7° | 120.0° |
| O10 | S08 | O09 | 120.0° | 123.2° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 110.0° |
| H11 | C15 | H12 | 109.5° | 110.4° |
| H13 | C16 | H14 | 109.5° | 110.7° |
| H15 | C17 | H16 | 109.5° | 110.5° |
| H17 | C22 | H18 | 109.4° | 109.4° |
| H17 | C22 | H19 | 109.4° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H23 | C27 | H25 | 109.5° | 109.4° |
| H24 | C27 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | C27 | N24 | 179.4° | 180.0° |
| O26 | C25 | N24 | C23 | 0.1° | 0.0° |
| O26 | C25 | N24 | H22 | 180.0° | 179.9° |
| O26 | C25 | C27 | H23 | 0.0° | 180.0° |
| O26 | C25 | C27 | H24 | 120.0° | 60.0° |
| O26 | C25 | C27 | H25 | 120.0° | 60.1° |
| C27 | C25 | N24 | C23 | 179.3° | 180.0° |
| C27 | C25 | N24 | H22 | 0.6° | 0.1° |
| C25 | C27 | H23 | H24 | 120.0° | 120.0° |
| C25 | C27 | H23 | H25 | 120.0° | 120.0° |
| C25 | C27 | H24 | H25 | 120.0° | 120.1° |
| C25 | N24 | C23 | H22 | 180.0° | 179.9° |
| C25 | N24 | C23 | C18 | 85.3° | 180.0° |
| C25 | N24 | C23 | H20 | 154.8° | 60.0° |
| C25 | N24 | C23 | H21 | 34.7° | 60.0° |
| N24 | C25 | C27 | H23 | 179.4° | 0.0° |
| N24 | C25 | C27 | H24 | 59.4° | 120.0° |
| N24 | C25 | C27 | H25 | 60.6° | 119.9° |
| N24 | C23 | C18 | H20 | 119.9° | 120.0° |
| N24 | C23 | C18 | H21 | 120.0° | 120.0° |
| N24 | C23 | C18 | O19 | 80.9° | 90.0° |
| N24 | C23 | C18 | C07 | 97.6° | 90.0° |
| N24 | C23 | H20 | H21 | 120.1° | 120.0° |
| C23 | C18 | O19 | C07 | 178.9° | 180.0° |
| C23 | C18 | O19 | N20 | 179.0° | 180.0° |
| C23 | C18 | C07 | C21 | 178.8° | 180.0° |
| C23 | C18 | C07 | C02 | 1.9° | 0.3° |
| C18 | C23 | H20 | H21 | 120.2° | 120.0° |
| C18 | C23 | N24 | H22 | 94.7° | 0.0° |
| C18 | O19 | N20 | C21 | 0.0° | 0.1° |
| O19 | C18 | C07 | C21 | 0.2° | 0.0° |
| O19 | C18 | C07 | C02 | 179.6° | 179.7° |
| O19 | C18 | C23 | H20 | 159.2° | 30.0° |
| O19 | C18 | C23 | H21 | 39.1° | 149.9° |
| N20 | O19 | C18 | C07 | 0.1° | 0.0° |
| O19 | N20 | C21 | C07 | 0.1° | 0.1° |
| O19 | N20 | C21 | C22 | 179.6° | 179.8° |
| C18 | C07 | C21 | N20 | 0.2° | 0.0° |
| C18 | C07 | C21 | C02 | 179.3° | 179.8° |
| C18 | C07 | C21 | C22 | 179.5° | 179.7° |
| C18 | C07 | C02 | C03 | 55.3° | 64.7° |
| C18 | C07 | C02 | C01 | 124.9° | 115.3° |
| C07 | C18 | C23 | H20 | 22.3° | 150.0° |
| C07 | C18 | C23 | H21 | 142.4° | 30.1° |
| N20 | C21 | C07 | C22 | 179.7° | 179.7° |
| N20 | C21 | C07 | C02 | 179.5° | 179.7° |
| N20 | C21 | C22 | H17 | 0.0° | 90.3° |
| N20 | C21 | C22 | H18 | 120.0° | 29.7° |
| N20 | C21 | C22 | H19 | 120.0° | 149.6° |
| C21 | C07 | C02 | C03 | 125.5° | 115.0° |
| C21 | C07 | C02 | C01 | 54.3° | 65.0° |
| C07 | C21 | C22 | H17 | 179.7° | 90.0° |
| C07 | C21 | C22 | H18 | 60.3° | 150.0° |
| C07 | C21 | C22 | H19 | 59.7° | 30.0° |
| C02 | C07 | C21 | C22 | 0.2° | 0.0° |
| C07 | C02 | C03 | C01 | 179.8° | 180.0° |
| C07 | C02 | C03 | C04 | 179.6° | 179.9° |
| C07 | C02 | C01 | C06 | 179.7° | 179.9° |
| C07 | C02 | C01 | H1 | 0.3° | 0.3° |
| C07 | C02 | C03 | H2 | 0.4° | 0.0° |
| C21 | C22 | H17 | H18 | 120.0° | 120.0° |
| C21 | C22 | H17 | H19 | 120.0° | 120.0° |
| C21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C02 | C03 | C04 | H3 | 179.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C02 | C01 | C06 | S08 | 178.9° | 179.7° |
| C01 | C02 | C03 | H2 | 179.4° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C03 | C04 | C05 | C11 | 179.7° | 180.0° |
| C16 | C17 | C13 | H15 | 119.4° | 118.6° |
| C16 | C17 | C13 | H16 | 119.4° | 118.8° |
| C17 | C16 | C15 | H13 | 119.5° | 118.3° |
| C17 | C16 | C15 | H14 | 119.5° | 118.5° |
| C16 | C17 | C13 | C14 | 31.4° | 23.5° |
| C16 | C17 | C13 | N12 | 83.4° | 142.9° |
| C17 | C16 | C15 | C14 | 17.8° | 37.9° |
| C16 | C17 | C13 | H8 | 151.6° | 95.7° |
| C17 | C16 | C15 | H11 | 101.5° | 156.6° |
| C17 | C16 | C15 | H12 | 137.1° | 80.9° |
| C17 | C16 | H13 | H14 | 121.5° | 123.4° |
| C16 | C17 | H15 | H16 | 121.9° | 122.6° |
| C13 | C17 | C16 | C15 | 8.5° | 37.9° |
| C17 | C13 | C14 | N12 | 115.7° | 119.3° |
| C17 | C13 | C14 | H8 | 120.2° | 119.3° |
| C17 | C13 | N12 | H8 | 124.6° | 121.4° |
| C17 | C13 | C14 | C15 | 42.0° | 0.1° |
| C17 | C13 | N12 | S08 | 139.2° | 96.8° |
| C17 | C13 | N12 | H7 | 17.7° | 83.3° |
| C17 | C13 | C14 | H9 | 76.7° | 119.2° |
| C17 | C13 | C14 | H10 | 160.8° | 119.3° |
| C13 | C17 | C16 | H13 | 111.0° | 80.4° |
| C13 | C17 | C16 | H14 | 128.0° | 156.3° |
| C13 | C17 | H15 | H16 | 121.8° | 122.7° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | S08 | 179.3° | 179.7° |
| C01 | C06 | C05 | C11 | 179.6° | 180.0° |
| C01 | C06 | S08 | N12 | 118.9° | 117.1° |
| C01 | C06 | S08 | O10 | 4.9° | 129.4° |
| C01 | C06 | S08 | O09 | 124.3° | 3.5° |
| C16 | C15 | C14 | C13 | 36.9° | 23.6° |
| C16 | C15 | C14 | H11 | 119.3° | 118.6° |
| C16 | C15 | C14 | H12 | 119.3° | 118.8° |
| C16 | C15 | C14 | H9 | 81.9° | 95.7° |
| C16 | C15 | C14 | H10 | 155.7° | 142.9° |
| C16 | C15 | H11 | H12 | 122.0° | 122.6° |
| C15 | C16 | H13 | H14 | 121.5° | 123.3° |
| C15 | C16 | C17 | H15 | 110.9° | 80.7° |
| C15 | C16 | C17 | H16 | 127.8° | 156.7° |
| C04 | C05 | C06 | C11 | 179.6° | 180.0° |
| C04 | C05 | C06 | S08 | 179.2° | 179.7° |
| C05 | C04 | C03 | H2 | 179.0° | 180.0° |
| C04 | C05 | C11 | H4 | 89.9° | 96.3° |
| C04 | C05 | C11 | H5 | 150.1° | 143.7° |
| C04 | C05 | C11 | H6 | 30.1° | 23.7° |
| C14 | C13 | N12 | H8 | 123.6° | 121.4° |
| C13 | C14 | C15 | H9 | 118.8° | 119.3° |
| C13 | C14 | C15 | H10 | 118.8° | 119.3° |
| C14 | C13 | N12 | S08 | 109.0° | 146.0° |
| C14 | C13 | N12 | H7 | 129.5° | 34.0° |
| C13 | C14 | H9 | H10 | 123.5° | 121.5° |
| C13 | C14 | C15 | H11 | 82.5° | 142.3° |
| C13 | C14 | C15 | H12 | 156.2° | 95.2° |
| C14 | C13 | C17 | H15 | 87.9° | 95.1° |
| C14 | C13 | C17 | H16 | 150.8° | 142.3° |
| N12 | C13 | C14 | C15 | 73.6° | 119.3° |
| C13 | N12 | S08 | C06 | 84.3° | 66.4° |
| C13 | N12 | S08 | H7 | 121.5° | 179.9° |
| C13 | N12 | S08 | O10 | 28.8° | 179.9° |
| C13 | N12 | S08 | O09 | 162.6° | 47.1° |
| N12 | C13 | C14 | H9 | 167.6° | 121.4° |
| N12 | C13 | C14 | H10 | 45.1° | 0.0° |
| N12 | C13 | C17 | H15 | 157.3° | 24.3° |
| N12 | C13 | C17 | H16 | 36.0° | 98.4° |
| C15 | C14 | C13 | H8 | 162.2° | 119.4° |
| C15 | C14 | H9 | H10 | 123.5° | 121.4° |
| C14 | C15 | H11 | H12 | 122.0° | 122.6° |
| C14 | C15 | C16 | H13 | 137.3° | 80.4° |
| C14 | C15 | C16 | H14 | 101.7° | 156.5° |
| C05 | C06 | S08 | N12 | 61.8° | 62.7° |
| C05 | C06 | S08 | O10 | 175.8° | 50.8° |
| C05 | C06 | S08 | O09 | 55.0° | 176.2° |
| C05 | C06 | C01 | H1 | 179.6° | 179.8° |
| C06 | C05 | C04 | H3 | 179.3° | 180.0° |
| C06 | C05 | C11 | H4 | 89.8° | 83.7° |
| C06 | C05 | C11 | H5 | 30.2° | 36.3° |
| C06 | C05 | C11 | H6 | 150.2° | 156.3° |
| S08 | C06 | C05 | C11 | 1.1° | 0.3° |
| C06 | S08 | N12 | O10 | 113.1° | 113.5° |
| C06 | S08 | N12 | O09 | 113.1° | 113.5° |
| C06 | S08 | O10 | O09 | 120.6° | 122.9° |
| S08 | C06 | C01 | H1 | 1.1° | 0.0° |
| C06 | S08 | N12 | H7 | 37.2° | 113.7° |
| C11 | C05 | C04 | H3 | 0.3° | 0.0° |
| C05 | C11 | H4 | H5 | 120.0° | 120.0° |
| C05 | C11 | H4 | H6 | 120.0° | 120.0° |
| C05 | C11 | H5 | H6 | 120.0° | 120.0° |
| N12 | S08 | O10 | O09 | 129.0° | 123.0° |
| S08 | N12 | C13 | H8 | 14.6° | 24.6° |
| O10 | S08 | N12 | H7 | 150.3° | 0.2° |
| O09 | S08 | N12 | H7 | 75.9° | 132.8° |
| H2 | C03 | C04 | H3 | 1.0° | 0.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | N12 | C13 | H8 | 106.9° | 155.3° |
| H8 | C13 | C14 | H9 | 43.5° | 0.1° |
| H8 | C13 | C14 | H10 | 79.0° | 121.4° |
| H8 | C13 | C17 | H15 | 32.2° | 145.7° |
| H8 | C13 | C17 | H16 | 89.0° | 23.0° |
| H9 | C14 | C15 | H11 | 158.8° | 23.0° |
| H9 | C14 | C15 | H12 | 37.4° | 145.5° |
| H10 | C14 | C15 | H11 | 36.3° | 98.4° |
| H10 | C14 | C15 | H12 | 85.0° | 24.1° |
| H11 | C15 | C16 | H13 | 18.0° | 38.3° |
| H11 | C15 | C16 | H14 | 139.0° | 84.9° |
| H12 | C15 | C16 | H13 | 103.4° | 160.8° |
| H12 | C15 | C16 | H14 | 17.6° | 37.7° |
| H13 | C16 | C17 | H15 | 129.6° | 161.0° |
| H13 | C16 | C17 | H16 | 8.3° | 38.4° |
| H14 | C16 | C17 | H15 | 8.6° | 37.7° |
| H14 | C16 | C17 | H16 | 112.7° | 84.9° |
| H17 | C22 | H18 | H19 | 119.9° | 120.0° |
| H20 | C23 | N24 | H22 | 25.2° | 119.9° |
| H21 | C23 | N24 | H22 | 145.3° | 120.1° |
| H23 | C27 | H24 | H25 | 120.0° | 119.9° |
