JW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C7 | C8 | sing | 1.55Å | 1.54Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C9 | N11 | sing | 1.35Å | 1.34Å | |
| C9 | C2 | sing | 1.49Å | 1.49Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N18 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | C4 | sing | 1.54Å | 1.54Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C9 | N11 | 122.2° | 120.0° |
| O10 | C9 | C2 | 121.3° | 120.0° |
| C6 | C7 | C8 | 101.5° | 102.8° |
| C7 | C6 | C5 | 105.8° | 104.2° |
| C7 | C6 | H4 | 110.4° | 110.5° |
| C7 | C6 | H5 | 110.4° | 110.6° |
| C6 | C7 | H6 | 111.4° | 110.8° |
| C6 | C7 | H7 | 111.4° | 110.8° |
| C7 | C8 | C4 | 104.4° | 104.2° |
| C8 | C7 | H6 | 111.4° | 110.8° |
| C8 | C7 | H7 | 111.5° | 110.8° |
| C7 | C8 | H8 | 110.7° | 110.5° |
| C7 | C8 | H9 | 110.7° | 110.5° |
| C6 | C5 | C4 | 105.3° | 106.6° |
| C6 | C5 | H2 | 110.5° | 110.0° |
| C6 | C5 | H3 | 110.5° | 110.0° |
| C5 | C6 | H4 | 110.4° | 110.4° |
| C5 | C6 | H5 | 110.4° | 110.5° |
| N11 | C12 | C13 | 109.8° | 109.4° |
| C12 | N11 | C9 | 122.4° | 120.0° |
| N11 | C12 | H10 | 109.4° | 109.5° |
| N11 | C12 | H11 | 109.4° | 109.5° |
| C12 | N11 | H16 | 118.8° | 120.0° |
| C12 | C13 | N18 | 119.1° | 119.6° |
| C12 | C13 | C14 | 120.4° | 119.6° |
| C13 | C12 | H10 | 109.4° | 109.4° |
| C13 | C12 | H11 | 109.4° | 109.5° |
| N11 | C9 | C2 | 116.4° | 120.0° |
| C9 | N11 | H16 | 118.8° | 120.0° |
| C9 | C2 | N3 | 118.3° | 120.0° |
| C9 | C2 | O1 | 120.6° | 120.0° |
| C5 | C4 | N3 | 106.0° | 110.0° |
| C5 | C4 | C8 | 106.9° | 106.6° |
| C5 | C4 | H1 | 110.8° | 110.0° |
| C4 | C5 | H2 | 110.5° | 110.1° |
| C4 | C5 | H3 | 110.5° | 110.0° |
| C2 | N3 | C4 | 121.3° | 120.0° |
| N3 | C2 | O1 | 121.1° | 120.0° |
| C2 | N3 | H15 | 119.3° | 120.0° |
| N3 | C4 | C8 | 110.5° | 110.1° |
| N3 | C4 | H1 | 111.9° | 110.0° |
| C4 | N3 | H15 | 119.3° | 120.0° |
| C13 | N18 | C17 | 122.1° | 121.7° |
| N18 | C13 | C14 | 120.5° | 120.8° |
| N18 | C17 | C16 | 120.5° | 120.8° |
| N18 | C17 | H14 | 119.7° | 119.6° |
| C8 | C4 | H1 | 110.7° | 110.0° |
| C4 | C8 | H8 | 110.7° | 110.5° |
| C4 | C8 | H9 | 110.7° | 110.5° |
| C13 | C14 | C15 | 118.7° | 119.1° |
| C13 | C14 | H17 | 120.7° | 120.4° |
| C17 | C16 | C15 | 119.0° | 119.2° |
| C17 | C16 | H13 | 120.5° | 120.5° |
| C16 | C17 | H14 | 119.7° | 119.6° |
| C14 | C15 | C16 | 119.1° | 118.4° |
| C14 | C15 | H12 | 120.5° | 120.8° |
| C15 | C14 | H17 | 120.7° | 120.4° |
| C16 | C15 | H12 | 120.4° | 120.8° |
| C15 | C16 | H13 | 120.5° | 120.4° |
| H2 | C5 | H3 | 109.4° | 110.0° |
| H4 | C6 | H5 | 109.5° | 110.5° |
| H6 | C7 | H7 | 109.5° | 110.8° |
| H8 | C8 | H9 | 109.5° | 110.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | N11 | C12 | 0.7° | 0.1° |
| O10 | C9 | N11 | C2 | 180.0° | 180.0° |
| O10 | C9 | C2 | N3 | 2.8° | 0.3° |
| O10 | C9 | C2 | O1 | 176.9° | 180.0° |
| O10 | C9 | N11 | H16 | 179.3° | 180.0° |
| C6 | C7 | C8 | H6 | 118.7° | 118.3° |
| C6 | C7 | C8 | H7 | 118.7° | 118.3° |
| C7 | C6 | C5 | H4 | 119.4° | 118.6° |
| C7 | C6 | C5 | H5 | 119.4° | 118.9° |
| C7 | C6 | C5 | C4 | 23.1° | 23.7° |
| C6 | C7 | C8 | C4 | 38.6° | 38.0° |
| C7 | C6 | C5 | H2 | 96.3° | 95.7° |
| C7 | C6 | C5 | H3 | 142.4° | 142.9° |
| C7 | C6 | H4 | H5 | 121.7° | 122.7° |
| C6 | C7 | H6 | H7 | 123.7° | 123.3° |
| C6 | C7 | C8 | H8 | 80.6° | 80.8° |
| C6 | C7 | C8 | H9 | 157.8° | 156.7° |
| C8 | C7 | C6 | C5 | 38.3° | 38.0° |
| C7 | C8 | C4 | C5 | 25.3° | 23.6° |
| C7 | C8 | C4 | N3 | 89.6° | 142.9° |
| C7 | C8 | C4 | H8 | 119.2° | 118.7° |
| C7 | C8 | C4 | H9 | 119.2° | 118.7° |
| C7 | C8 | C4 | H1 | 146.0° | 95.7° |
| C8 | C7 | C6 | H4 | 157.7° | 156.6° |
| C8 | C7 | C6 | H5 | 81.1° | 80.8° |
| C8 | C7 | H6 | H7 | 123.7° | 123.3° |
| C7 | C8 | H8 | H9 | 122.3° | 122.6° |
| C6 | C5 | C4 | H2 | 119.3° | 119.3° |
| C6 | C5 | C4 | H3 | 119.4° | 119.3° |
| C6 | C5 | C4 | N3 | 116.5° | 119.3° |
| C6 | C5 | C4 | C8 | 1.4° | 0.0° |
| C6 | C5 | C4 | H1 | 122.0° | 119.3° |
| C6 | C5 | H2 | H3 | 121.9° | 121.4° |
| C5 | C6 | H4 | H5 | 121.7° | 122.6° |
| C5 | C6 | C7 | H6 | 157.0° | 80.4° |
| C5 | C6 | C7 | H7 | 80.5° | 156.3° |
| N11 | C12 | C13 | H10 | 120.0° | 119.9° |
| N11 | C12 | C13 | H11 | 120.0° | 120.0° |
| C12 | N11 | C9 | H16 | 180.0° | 179.9° |
| C12 | N11 | C9 | C2 | 179.3° | 180.0° |
| N11 | C12 | C13 | N18 | 157.3° | 85.0° |
| N11 | C12 | C13 | C14 | 23.1° | 94.9° |
| N11 | C12 | H10 | H11 | 119.8° | 120.1° |
| C13 | C12 | N11 | C9 | 122.9° | 180.0° |
| C12 | C13 | N18 | C14 | 179.6° | 180.0° |
| C12 | C13 | N18 | C17 | 178.8° | 179.7° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | H10 | H11 | 119.8° | 120.0° |
| C13 | C12 | N11 | H16 | 57.1° | 0.1° |
| C12 | C13 | C14 | H17 | 0.1° | 0.0° |
| N11 | C9 | C2 | N3 | 177.2° | 179.8° |
| N11 | C9 | C2 | O1 | 3.1° | 0.0° |
| C9 | N11 | C12 | H10 | 117.1° | 60.1° |
| C9 | N11 | C12 | H11 | 2.9° | 60.0° |
| C9 | C2 | N3 | O1 | 179.7° | 179.8° |
| C9 | C2 | N3 | C4 | 179.6° | 179.7° |
| C9 | C2 | N3 | H15 | 0.4° | 0.2° |
| C2 | C9 | N11 | H16 | 0.6° | 0.0° |
| C5 | C4 | N3 | C2 | 169.5° | 155.6° |
| C5 | C4 | N3 | C8 | 115.4° | 117.2° |
| C5 | C4 | N3 | H1 | 120.8° | 121.4° |
| C5 | C4 | C8 | H1 | 120.7° | 119.3° |
| C4 | C5 | H2 | H3 | 121.9° | 121.4° |
| C4 | C5 | C6 | H4 | 142.5° | 142.3° |
| C4 | C5 | C6 | H5 | 96.4° | 95.2° |
| C5 | C4 | C8 | H8 | 93.9° | 95.1° |
| C5 | C4 | C8 | H9 | 144.5° | 142.3° |
| C5 | C4 | N3 | H15 | 10.5° | 24.3° |
| C2 | N3 | C4 | H15 | 180.0° | 179.9° |
| C2 | N3 | C4 | C8 | 75.0° | 87.1° |
| C2 | N3 | C4 | H1 | 48.7° | 34.3° |
| C4 | N3 | C2 | O1 | 0.8° | 0.1° |
| N3 | C4 | C8 | H1 | 124.5° | 121.4° |
| N3 | C4 | C5 | H2 | 2.8° | 121.4° |
| N3 | C4 | C5 | H3 | 124.2° | 0.0° |
| N3 | C4 | C8 | H8 | 151.2° | 24.2° |
| N3 | C4 | C8 | H9 | 29.6° | 98.4° |
| C13 | N18 | C17 | C16 | 1.7° | 0.3° |
| N18 | C13 | C14 | C15 | 0.5° | 0.0° |
| N18 | C13 | C12 | H10 | 37.2° | 155.0° |
| N18 | C13 | C12 | H11 | 82.7° | 35.0° |
| C13 | N18 | C17 | H14 | 178.3° | 179.8° |
| N18 | C13 | C14 | H17 | 179.5° | 180.0° |
| C17 | N18 | C13 | C14 | 0.8° | 0.3° |
| N18 | C17 | C16 | H14 | 180.0° | 179.9° |
| N18 | C17 | C16 | C15 | 1.4° | 0.0° |
| N18 | C17 | C16 | H13 | 178.6° | 179.9° |
| O1 | C2 | N3 | H15 | 179.2° | 180.0° |
| C8 | C4 | C5 | H2 | 120.7° | 119.3° |
| C8 | C4 | C5 | H3 | 118.0° | 119.3° |
| C4 | C8 | C7 | H6 | 157.3° | 80.4° |
| C4 | C8 | C7 | H7 | 80.1° | 156.3° |
| C4 | C8 | H8 | H9 | 122.4° | 122.7° |
| C8 | C4 | N3 | H15 | 104.9° | 92.9° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C14 | C13 | C12 | H10 | 143.2° | 25.0° |
| C14 | C13 | C12 | H11 | 96.9° | 145.0° |
| C13 | C14 | C15 | H12 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | H12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C14 | C15 | C16 | H13 | 179.9° | 179.8° |
| C15 | C16 | C17 | H14 | 178.6° | 179.9° |
| C16 | C15 | C14 | H17 | 179.2° | 179.7° |
| H1 | C4 | C5 | H2 | 118.7° | 0.0° |
| H1 | C4 | C5 | H3 | 2.6° | 121.4° |
| H1 | C4 | C8 | H8 | 26.8° | 145.6° |
| H1 | C4 | C8 | H9 | 94.8° | 23.0° |
| H1 | C4 | N3 | H15 | 131.3° | 145.6° |
| H2 | C5 | C6 | H4 | 23.2° | 22.9° |
| H2 | C5 | C6 | H5 | 144.3° | 145.5° |
| H3 | C5 | C6 | H4 | 98.2° | 98.4° |
| H3 | C5 | C6 | H5 | 23.0° | 24.1° |
| H4 | C6 | C7 | H6 | 83.6° | 38.2° |
| H4 | C6 | C7 | H7 | 39.0° | 85.1° |
| H5 | C6 | C7 | H6 | 37.5° | 160.9° |
| H5 | C6 | C7 | H7 | 160.1° | 37.5° |
| H6 | C7 | C8 | H8 | 38.1° | 160.9° |
| H6 | C7 | C8 | H9 | 83.5° | 38.3° |
| H7 | C7 | C8 | H8 | 160.7° | 37.6° |
| H7 | C7 | C8 | H9 | 39.1° | 85.0° |
| H10 | C12 | N11 | H16 | 63.0° | 120.0° |
| H11 | C12 | N11 | H16 | 177.1° | 119.9° |
| H12 | C15 | C16 | H13 | 0.1° | 0.1° |
| H12 | C15 | C14 | H17 | 0.8° | 0.0° |
| H13 | C16 | C17 | H14 | 1.4° | 0.0° |
