JOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | N2 | sing | 1.46Å | 1.44Å | |
| O4 | C5 | doub | 1.21Å | 1.22Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O3 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.47Å | |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| O5 | C14 | doub | 1.21Å | 1.23Å | |
| N3 | C14 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C6 | sing | 1.45Å | 1.46Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| O6 | C17 | doub | 1.21Å | 1.25Å | |
| C17 | O7 | sing | 1.34Å | 1.25Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| O7 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 124.1° | 125.4° |
| O1 | C1 | C2 | 127.5° | 125.4° |
| C1 | N1 | C4 | 113.3° | 114.5° |
| N1 | C1 | C2 | 108.4° | 109.2° |
| C1 | N1 | H9 | 123.3° | 122.8° |
| N1 | C4 | O2 | 125.4° | 125.4° |
| N1 | C4 | C3 | 108.0° | 109.2° |
| C4 | N1 | H9 | 123.4° | 122.7° |
| C1 | C2 | C3 | 104.2° | 103.5° |
| C1 | C2 | H13 | 110.8° | 110.6° |
| C1 | C2 | H14 | 110.8° | 110.6° |
| O2 | C4 | C3 | 126.5° | 125.4° |
| C4 | C3 | C2 | 103.6° | 103.6° |
| C4 | C3 | N2 | 113.3° | 110.6° |
| C4 | C3 | H11 | 108.4° | 110.6° |
| C2 | C3 | N2 | 113.7° | 110.6° |
| C2 | C3 | H11 | 108.1° | 110.7° |
| C3 | C2 | H13 | 110.8° | 110.6° |
| C3 | C2 | H14 | 110.8° | 110.6° |
| C3 | N2 | C5 | 120.5° | 120.0° |
| C3 | N2 | H10 | 119.7° | 120.0° |
| N2 | C3 | H11 | 109.4° | 110.5° |
| O4 | C5 | N2 | 125.1° | 120.0° |
| O4 | C5 | O3 | 125.6° | 120.0° |
| N2 | C5 | O3 | 109.2° | 120.0° |
| C5 | N2 | H10 | 119.7° | 120.0° |
| C5 | O3 | C6 | 117.4° | 117.0° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C9 | C8 | C7 | 121.4° | 120.0° |
| C9 | C8 | H4 | 119.3° | 120.0° |
| C8 | C9 | H5 | 119.4° | 120.0° |
| C9 | C10 | C13 | 120.8° | 120.0° |
| C9 | C10 | C11 | 117.8° | 120.0° |
| C10 | C9 | H5 | 119.5° | 120.1° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | C12 | 117.7° | 120.0° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| N3 | C13 | C10 | 115.0° | 109.4° |
| C13 | N3 | C14 | 123.4° | 120.0° |
| N3 | C13 | H7 | 108.1° | 109.5° |
| N3 | C13 | H8 | 108.1° | 109.5° |
| C13 | N3 | H12 | 118.3° | 120.0° |
| C13 | C10 | C11 | 121.4° | 120.0° |
| C10 | C13 | H7 | 108.1° | 109.4° |
| C10 | C13 | H8 | 108.0° | 109.5° |
| O5 | C14 | N3 | 121.3° | 120.0° |
| O5 | C14 | C15 | 120.3° | 120.0° |
| N3 | C14 | C15 | 118.4° | 120.0° |
| C14 | N3 | H12 | 118.3° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | H3 | 119.5° | 120.0° |
| O3 | C6 | C7 | 113.4° | 109.5° |
| O3 | C6 | H1 | 108.5° | 109.5° |
| O3 | C6 | H2 | 108.5° | 109.4° |
| C6 | C7 | C12 | 122.1° | 120.0° |
| C7 | C6 | H1 | 108.5° | 109.4° |
| C7 | C6 | H2 | 108.5° | 109.5° |
| C7 | C12 | C11 | 121.1° | 120.0° |
| C7 | C12 | H6 | 119.5° | 120.0° |
| C14 | C15 | C16 | 115.9° | 109.5° |
| C14 | C15 | H15 | 107.8° | 109.5° |
| C14 | C15 | H16 | 107.8° | 109.4° |
| C12 | C11 | H3 | 119.5° | 120.0° |
| C11 | C12 | H6 | 119.5° | 120.0° |
| C15 | C16 | C17 | 116.4° | 109.5° |
| C16 | C15 | H15 | 107.8° | 109.5° |
| C16 | C15 | H16 | 107.8° | 109.5° |
| C15 | C16 | H17 | 107.7° | 109.5° |
| C15 | C16 | H18 | 107.7° | 109.5° |
| C16 | C17 | O6 | 118.9° | 120.0° |
| C16 | C17 | O7 | 117.7° | 120.0° |
| C17 | C16 | H17 | 107.7° | 109.5° |
| C17 | C16 | H18 | 107.7° | 109.5° |
| O6 | C17 | O7 | 123.4° | 120.0° |
| C17 | O7 | H19 | 109.5° | 117.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 110.7° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 178.7° | 179.9° |
| O1 | C1 | N1 | C4 | 176.6° | 179.9° |
| O1 | C1 | C2 | C3 | 167.5° | 179.9° |
| O1 | C1 | N1 | H9 | 3.4° | 0.0° |
| O1 | C1 | C2 | H13 | 73.3° | 61.4° |
| O1 | C1 | C2 | H14 | 48.4° | 61.6° |
| C1 | N1 | C4 | H9 | 180.0° | 179.9° |
| C1 | N1 | C4 | O2 | 174.2° | 180.0° |
| C1 | N1 | C4 | C3 | 8.2° | 0.3° |
| N1 | C1 | C2 | C3 | 11.1° | 0.0° |
| N1 | C1 | C2 | H13 | 108.1° | 118.5° |
| N1 | C1 | C2 | H14 | 130.2° | 118.5° |
| C4 | N1 | C1 | C2 | 2.0° | 0.2° |
| N1 | C4 | O2 | C3 | 177.1° | 179.7° |
| N1 | C4 | C3 | C2 | 14.5° | 0.3° |
| N1 | C4 | C3 | N2 | 138.2° | 118.8° |
| N1 | C4 | C3 | H11 | 100.2° | 118.4° |
| C1 | C2 | C3 | C4 | 15.0° | 0.2° |
| C1 | C2 | C3 | H13 | 119.1° | 118.5° |
| C1 | C2 | C3 | H14 | 119.2° | 118.5° |
| C1 | C2 | C3 | N2 | 138.5° | 118.7° |
| C2 | C1 | N1 | H9 | 177.9° | 179.9° |
| C1 | C2 | C3 | H11 | 99.9° | 118.5° |
| C1 | C2 | H13 | H14 | 122.4° | 122.9° |
| O2 | C4 | C3 | C2 | 168.0° | 180.0° |
| O2 | C4 | C3 | N2 | 44.3° | 61.5° |
| O2 | C4 | N1 | H9 | 5.7° | 0.1° |
| O2 | C4 | C3 | H11 | 77.3° | 61.3° |
| C4 | C3 | C2 | N2 | 123.4° | 118.5° |
| C4 | C3 | C2 | H11 | 114.9° | 118.6° |
| C4 | C3 | N2 | H11 | 121.1° | 122.9° |
| C4 | C3 | N2 | C5 | 95.5° | 86.4° |
| C3 | C4 | N1 | H9 | 171.8° | 179.8° |
| C4 | C3 | N2 | H10 | 84.5° | 93.5° |
| C4 | C3 | C2 | H13 | 104.1° | 118.7° |
| C4 | C3 | C2 | H14 | 134.2° | 118.3° |
| C2 | C3 | N2 | H11 | 121.0° | 122.9° |
| C2 | C3 | N2 | C5 | 146.5° | 159.4° |
| C2 | C3 | N2 | H10 | 33.5° | 20.6° |
| C3 | C2 | H13 | H14 | 122.4° | 122.9° |
| C3 | N2 | C5 | O4 | 2.9° | 0.1° |
| C3 | N2 | C5 | H10 | 180.0° | 179.9° |
| C3 | N2 | C5 | O3 | 180.0° | 180.0° |
| N2 | C3 | C2 | H13 | 19.3° | 122.8° |
| N2 | C3 | C2 | H14 | 102.4° | 0.2° |
| O4 | C5 | N2 | O3 | 177.1° | 179.9° |
| O4 | C5 | O3 | C6 | 12.2° | 0.1° |
| O4 | C5 | N2 | H10 | 177.2° | 180.0° |
| N2 | C5 | O3 | C6 | 170.7° | 180.0° |
| C5 | N2 | C3 | H11 | 25.6° | 36.5° |
| C5 | O3 | C6 | C7 | 79.8° | 180.0° |
| C5 | O3 | C6 | H1 | 40.8° | 60.0° |
| C5 | O3 | C6 | H2 | 159.6° | 60.0° |
| O3 | C5 | N2 | H10 | 0.0° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 179.1° |
| C9 | C8 | C7 | H4 | 180.0° | 179.5° |
| C8 | C9 | C10 | C13 | 179.3° | 179.5° |
| C8 | C9 | C10 | C11 | 0.4° | 0.5° |
| C9 | C8 | C7 | C6 | 178.3° | 179.5° |
| C9 | C8 | C7 | C12 | 0.3° | 0.6° |
| C10 | C9 | C8 | C7 | 0.2° | 0.8° |
| C9 | C10 | C13 | N3 | 45.1° | 90.0° |
| C9 | C10 | C13 | C11 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H3 | 179.2° | 179.8° |
| C10 | C9 | C8 | H4 | 179.8° | 179.7° |
| C9 | C10 | C13 | H7 | 75.8° | 150.0° |
| C9 | C10 | C13 | H8 | 165.9° | 30.0° |
| C8 | C7 | C6 | O3 | 125.5° | 90.0° |
| C8 | C7 | C6 | C12 | 177.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.1° |
| C8 | C7 | C6 | H1 | 4.9° | 30.0° |
| C8 | C7 | C6 | H2 | 113.9° | 150.0° |
| C7 | C8 | C9 | H5 | 179.8° | 179.9° |
| C8 | C7 | C12 | H6 | 179.4° | 180.0° |
| N3 | C13 | C10 | H7 | 120.8° | 120.0° |
| N3 | C13 | C10 | H8 | 120.8° | 120.0° |
| C13 | N3 | C14 | O5 | 94.9° | 0.0° |
| C13 | N3 | C14 | H12 | 180.0° | 180.0° |
| N3 | C13 | C10 | C11 | 136.1° | 90.0° |
| C13 | N3 | C14 | C15 | 84.5° | 180.0° |
| N3 | C13 | H7 | H8 | 117.5° | 120.1° |
| C10 | C13 | N3 | C14 | 143.3° | 180.0° |
| C13 | C10 | C11 | C12 | 179.6° | 180.0° |
| C13 | C10 | C11 | H3 | 0.4° | 0.2° |
| C13 | C10 | C9 | H5 | 0.7° | 0.3° |
| C10 | C13 | H7 | H8 | 117.4° | 120.0° |
| C10 | C13 | N3 | H12 | 36.7° | 0.0° |
| O5 | C14 | N3 | C15 | 179.5° | 179.9° |
| O5 | C14 | C15 | C16 | 154.8° | 0.1° |
| O5 | C14 | N3 | H12 | 85.1° | 180.0° |
| O5 | C14 | C15 | H15 | 33.9° | 120.0° |
| O5 | C14 | C15 | H16 | 84.3° | 120.0° |
| N3 | C14 | C15 | C16 | 24.7° | 180.0° |
| C14 | N3 | C13 | H7 | 95.9° | 60.0° |
| C14 | N3 | C13 | H8 | 22.5° | 60.0° |
| N3 | C14 | C15 | H15 | 145.6° | 60.0° |
| N3 | C14 | C15 | H16 | 96.3° | 60.1° |
| C10 | C11 | C12 | C7 | 0.9° | 0.2° |
| C10 | C11 | C12 | H3 | 180.0° | 179.8° |
| C11 | C10 | C9 | H5 | 179.6° | 179.7° |
| C10 | C11 | C12 | H6 | 179.1° | 179.7° |
| C11 | C10 | C13 | H7 | 103.1° | 30.0° |
| C11 | C10 | C13 | H8 | 15.3° | 150.0° |
| O3 | C6 | C7 | H1 | 120.6° | 120.0° |
| O3 | C6 | C7 | H2 | 120.6° | 120.0° |
| O3 | C6 | C7 | C12 | 56.6° | 90.0° |
| O3 | C6 | H1 | H2 | 118.2° | 120.0° |
| C6 | C7 | C12 | C11 | 178.6° | 180.0° |
| C7 | C6 | H1 | H2 | 118.2° | 120.0° |
| C6 | C7 | C8 | H4 | 1.7° | 0.1° |
| C6 | C7 | C12 | H6 | 1.4° | 0.0° |
| C7 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C7 | C6 | H1 | 177.2° | 150.0° |
| C12 | C7 | C6 | H2 | 64.0° | 30.0° |
| C7 | C12 | C11 | H3 | 179.1° | 180.0° |
| C12 | C7 | C8 | H4 | 179.7° | 179.9° |
| C14 | C15 | C16 | H15 | 120.9° | 120.0° |
| C14 | C15 | C16 | H16 | 120.9° | 120.0° |
| C14 | C15 | C16 | C17 | 92.2° | 180.0° |
| C15 | C14 | N3 | H12 | 95.5° | 0.0° |
| C14 | C15 | H15 | H16 | 117.1° | 120.0° |
| C14 | C15 | C16 | H17 | 146.9° | 60.0° |
| C14 | C15 | C16 | H18 | 28.9° | 60.0° |
| C15 | C16 | C17 | H17 | 121.0° | 120.0° |
| C15 | C16 | C17 | H18 | 121.0° | 120.0° |
| C15 | C16 | C17 | O6 | 9.1° | 0.0° |
| C15 | C16 | C17 | O7 | 171.6° | 180.0° |
| C16 | C15 | H15 | H16 | 117.1° | 120.0° |
| C15 | C16 | H17 | H18 | 116.8° | 120.0° |
| C16 | C17 | O6 | O7 | 179.3° | 180.0° |
| C17 | C16 | C15 | H15 | 28.8° | 60.0° |
| C17 | C16 | C15 | H16 | 146.9° | 60.0° |
| C17 | C16 | H17 | H18 | 116.9° | 120.0° |
| C16 | C17 | O7 | H19 | 179.2° | 180.0° |
| O6 | C17 | C16 | H17 | 111.9° | 120.0° |
| O6 | C17 | C16 | H18 | 130.1° | 120.0° |
| O6 | C17 | O7 | H19 | 0.0° | 0.0° |
| O7 | C17 | C16 | H17 | 67.4° | 60.0° |
| O7 | C17 | C16 | H18 | 50.6° | 60.0° |
| H3 | C11 | C12 | H6 | 0.9° | 0.1° |
| H4 | C8 | C9 | H5 | 0.2° | 0.5° |
| H7 | C13 | N3 | H12 | 84.1° | 119.9° |
| H8 | C13 | N3 | H12 | 157.5° | 120.0° |
| H10 | N2 | C3 | H11 | 154.5° | 143.6° |
| H11 | C3 | C2 | H13 | 141.0° | 0.1° |
| H11 | C3 | C2 | H14 | 19.3° | 123.1° |
| H15 | C15 | C16 | H17 | 92.2° | 180.0° |
| H15 | C15 | C16 | H18 | 149.8° | 60.0° |
| H16 | C15 | C16 | H17 | 25.9° | 60.0° |
| H16 | C15 | C16 | H18 | 92.1° | 180.0° |
