JRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.22Å | 1.22Å | |
| N22 | C21 | sing | 1.35Å | 1.36Å | |
| C21 | N20 | sing | 1.35Å | 1.37Å | |
| N20 | C19 | sing | 1.47Å | 1.49Å | |
| N20 | C15 | sing | 1.40Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.50Å | 1.50Å | |
| C16 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O4 | sing | 1.43Å | 1.43Å | |
| C6 | CL7 | sing | 1.74Å | 1.75Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | N22 | 116.8° | 120.0° |
| O23 | C21 | N20 | 119.2° | 120.0° |
| N22 | C21 | N20 | 124.0° | 120.0° |
| C21 | N22 | H16 | 120.0° | 119.9° |
| C21 | N22 | H17 | 120.0° | 120.0° |
| C21 | N20 | C19 | 118.1° | 120.6° |
| C21 | N20 | C15 | 123.4° | 120.5° |
| C19 | N20 | C15 | 118.5° | 118.9° |
| N20 | C19 | C18 | 110.1° | 108.1° |
| N20 | C19 | H14 | 109.3° | 109.4° |
| N20 | C19 | H15 | 109.3° | 110.0° |
| N20 | C15 | N14 | 122.0° | 118.8° |
| N20 | C15 | C16 | 120.4° | 120.5° |
| C19 | C18 | C17 | 108.0° | 109.1° |
| C19 | C18 | H12 | 109.8° | 109.8° |
| C19 | C18 | H13 | 109.8° | 109.4° |
| C18 | C19 | H14 | 109.3° | 109.8° |
| C18 | C19 | H15 | 109.3° | 109.8° |
| C15 | N14 | C13 | 124.5° | 122.0° |
| N14 | C15 | C16 | 117.5° | 120.7° |
| N14 | C13 | C12 | 120.1° | 120.6° |
| N14 | C13 | H3 | 119.9° | 119.7° |
| C15 | C16 | C17 | 121.7° | 121.8° |
| C15 | C16 | C24 | 120.1° | 119.1° |
| C18 | C17 | C16 | 110.8° | 110.4° |
| C18 | C17 | H4 | 109.1° | 109.3° |
| C18 | C17 | H5 | 109.1° | 109.1° |
| C17 | C18 | H12 | 109.9° | 109.5° |
| C17 | C18 | H13 | 109.8° | 109.5° |
| C13 | C12 | C24 | 117.4° | 118.9° |
| C13 | C12 | C11 | 124.9° | 120.6° |
| C12 | C13 | H3 | 119.9° | 119.7° |
| C17 | C16 | C24 | 118.3° | 119.0° |
| C16 | C17 | H4 | 109.1° | 109.3° |
| C16 | C17 | H5 | 109.1° | 109.3° |
| C16 | C24 | C12 | 120.3° | 118.6° |
| C16 | C24 | H6 | 119.8° | 120.7° |
| C24 | C12 | C11 | 117.7° | 120.5° |
| C12 | C24 | H6 | 119.8° | 120.7° |
| C12 | C11 | C10 | 115.9° | 120.5° |
| C12 | C11 | C5 | 124.5° | 120.5° |
| C11 | C10 | N9 | 121.2° | 120.6° |
| C10 | C11 | C5 | 119.5° | 118.9° |
| C11 | C10 | H2 | 119.4° | 119.7° |
| C10 | N9 | C8 | 121.2° | 121.9° |
| N9 | C10 | H2 | 119.4° | 119.7° |
| C11 | C5 | C2 | 121.9° | 120.9° |
| C11 | C5 | C6 | 116.8° | 118.3° |
| N9 | C8 | C6 | 122.3° | 121.0° |
| N9 | C8 | H1 | 118.8° | 119.5° |
| C2 | C5 | C6 | 121.3° | 120.8° |
| C5 | C2 | C1 | 111.7° | 109.5° |
| C5 | C2 | O4 | 110.5° | 109.5° |
| C5 | C2 | H10 | 108.2° | 109.5° |
| C5 | C6 | C8 | 119.0° | 119.3° |
| C5 | C6 | CL7 | 124.8° | 120.4° |
| C8 | C6 | CL7 | 116.2° | 120.4° |
| C6 | C8 | H1 | 118.9° | 119.5° |
| C1 | C2 | O4 | 108.7° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C1 | C2 | H10 | 108.1° | 109.4° |
| O4 | C2 | H10 | 109.5° | 109.5° |
| C2 | O4 | H11 | 109.5° | 114.0° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.6° |
| H14 | C19 | H15 | 109.5° | 109.8° |
| H16 | N22 | H17 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | N22 | N20 | 179.4° | 180.0° |
| O23 | C21 | N20 | C19 | 1.5° | 175.0° |
| O23 | C21 | N20 | C15 | 178.9° | 5.0° |
| O23 | C21 | N22 | H16 | 0.0° | 174.6° |
| O23 | C21 | N22 | H17 | 180.0° | 5.4° |
| N22 | C21 | N20 | C19 | 179.2° | 5.1° |
| N22 | C21 | N20 | C15 | 1.8° | 175.0° |
| C21 | N22 | H16 | H17 | 179.9° | 180.0° |
| C21 | N20 | C19 | C15 | 177.5° | 180.0° |
| C21 | N20 | C19 | C18 | 144.6° | 135.2° |
| C21 | N20 | C15 | N14 | 4.6° | 13.4° |
| C21 | N20 | C15 | C16 | 176.6° | 166.1° |
| C21 | N20 | C19 | H14 | 95.3° | 105.3° |
| C21 | N20 | C19 | H15 | 24.6° | 15.3° |
| N20 | C21 | N22 | H16 | 179.4° | 5.3° |
| N20 | C21 | N22 | H17 | 0.6° | 174.7° |
| N20 | C19 | C18 | H14 | 120.1° | 119.2° |
| N20 | C19 | C18 | H15 | 120.1° | 120.0° |
| C19 | N20 | C15 | N14 | 172.8° | 166.6° |
| C19 | N20 | C15 | C16 | 6.0° | 13.9° |
| N20 | C19 | C18 | C17 | 61.4° | 62.8° |
| N20 | C19 | C18 | H12 | 178.8° | 177.2° |
| N20 | C19 | C18 | H13 | 58.4° | 56.9° |
| N20 | C19 | H14 | H15 | 119.7° | 120.7° |
| C15 | N20 | C19 | C18 | 37.8° | 44.8° |
| N20 | C15 | N14 | C16 | 178.8° | 179.5° |
| N20 | C15 | N14 | C13 | 179.5° | 179.3° |
| N20 | C15 | C16 | C17 | 1.3° | 0.9° |
| N20 | C15 | C16 | C24 | 179.6° | 179.6° |
| C15 | N20 | C19 | H14 | 82.2° | 74.7° |
| C15 | N20 | C19 | H15 | 157.9° | 164.7° |
| C19 | C18 | C17 | H12 | 119.8° | 120.1° |
| C19 | C18 | C17 | H13 | 119.8° | 119.6° |
| C19 | C18 | C17 | C16 | 54.1° | 50.7° |
| C19 | C18 | C17 | H4 | 66.1° | 69.6° |
| C19 | C18 | C17 | H5 | 174.3° | 170.9° |
| C19 | C18 | H12 | H13 | 120.7° | 120.1° |
| C18 | C19 | H14 | H15 | 119.7° | 120.8° |
| C15 | N14 | C13 | C12 | 1.2° | 0.1° |
| N14 | C15 | C16 | C17 | 179.9° | 179.6° |
| N14 | C15 | C16 | C24 | 0.8° | 0.1° |
| C15 | N14 | C13 | H3 | 178.8° | 179.7° |
| C13 | N14 | C15 | C16 | 0.7° | 0.2° |
| N14 | C13 | C12 | H3 | 180.0° | 179.8° |
| N14 | C13 | C12 | C24 | 1.7° | 0.3° |
| N14 | C13 | C12 | C11 | 179.4° | 179.8° |
| C15 | C16 | C17 | C18 | 24.0° | 20.4° |
| C15 | C16 | C17 | C24 | 179.1° | 179.6° |
| C15 | C16 | C24 | C12 | 1.4° | 0.4° |
| C15 | C16 | C17 | H4 | 96.2° | 99.8° |
| C15 | C16 | C17 | H5 | 144.2° | 140.5° |
| C15 | C16 | C24 | H6 | 178.6° | 179.9° |
| C18 | C17 | C16 | H4 | 120.2° | 120.3° |
| C18 | C17 | C16 | H5 | 120.2° | 120.0° |
| C18 | C17 | C16 | C24 | 155.2° | 160.0° |
| C18 | C17 | H4 | H5 | 119.4° | 119.4° |
| C17 | C18 | H12 | H13 | 120.7° | 120.2° |
| C17 | C18 | C19 | H14 | 58.7° | 56.4° |
| C17 | C18 | C19 | H15 | 178.5° | 177.2° |
| C13 | C12 | C24 | C16 | 1.8° | 0.5° |
| C13 | C12 | C24 | C11 | 177.9° | 180.0° |
| C13 | C12 | C11 | C10 | 71.2° | 130.0° |
| C13 | C12 | C11 | C5 | 111.8° | 49.5° |
| C13 | C12 | C24 | H6 | 178.1° | 180.0° |
| C17 | C16 | C24 | C12 | 179.5° | 180.0° |
| C16 | C17 | H4 | H5 | 119.4° | 119.7° |
| C17 | C16 | C24 | H6 | 0.6° | 0.6° |
| C16 | C17 | C18 | H12 | 173.9° | 170.8° |
| C16 | C17 | C18 | H13 | 65.7° | 68.9° |
| C16 | C24 | C12 | H6 | 180.0° | 179.5° |
| C16 | C24 | C12 | C11 | 179.7° | 179.5° |
| C24 | C16 | C17 | H4 | 84.6° | 79.7° |
| C24 | C16 | C17 | H5 | 35.0° | 40.0° |
| C24 | C12 | C11 | C10 | 106.5° | 50.1° |
| C24 | C12 | C11 | C5 | 70.5° | 130.5° |
| C24 | C12 | C13 | H3 | 178.3° | 179.9° |
| C12 | C11 | C10 | C5 | 177.2° | 179.5° |
| C12 | C11 | C10 | N9 | 178.6° | 180.0° |
| C12 | C11 | C5 | C2 | 2.4° | 0.3° |
| C12 | C11 | C5 | C6 | 178.3° | 180.0° |
| C12 | C11 | C10 | H2 | 1.4° | 0.5° |
| C11 | C12 | C13 | H3 | 0.6° | 0.1° |
| C11 | C12 | C24 | H6 | 0.3° | 0.1° |
| C11 | C10 | N9 | H2 | 180.0° | 179.5° |
| C11 | C10 | N9 | C8 | 0.5° | 0.2° |
| C10 | C11 | C5 | C2 | 179.3° | 179.8° |
| C10 | C11 | C5 | C6 | 1.3° | 0.5° |
| N9 | C10 | C11 | C5 | 1.3° | 0.5° |
| C10 | N9 | C8 | C6 | 0.4° | 0.0° |
| C10 | N9 | C8 | H1 | 179.7° | 179.9° |
| C11 | C5 | C2 | C6 | 179.3° | 179.7° |
| C11 | C5 | C6 | C8 | 0.5° | 0.3° |
| C11 | C5 | C2 | C1 | 119.5° | 108.5° |
| C11 | C5 | C2 | O4 | 119.4° | 131.5° |
| C11 | C5 | C6 | CL7 | 179.6° | 179.7° |
| C5 | C11 | C10 | H2 | 178.7° | 180.0° |
| C11 | C5 | C2 | H10 | 0.6° | 11.5° |
| N9 | C8 | C6 | C5 | 0.3° | 0.0° |
| N9 | C8 | C6 | H1 | 180.0° | 179.9° |
| N9 | C8 | C6 | CL7 | 179.5° | 179.9° |
| C8 | N9 | C10 | H2 | 179.5° | 179.7° |
| C2 | C5 | C6 | C8 | 179.9° | 180.0° |
| C5 | C2 | C1 | O4 | 122.2° | 120.0° |
| C5 | C2 | C1 | H10 | 119.0° | 120.0° |
| C5 | C2 | O4 | H10 | 119.1° | 120.0° |
| C2 | C5 | C6 | CL7 | 0.3° | 0.0° |
| C5 | C2 | C1 | H7 | 180.0° | 60.0° |
| C5 | C2 | C1 | H8 | 60.0° | 180.0° |
| C5 | C2 | C1 | H9 | 60.0° | 60.0° |
| C5 | C2 | O4 | H11 | 180.0° | 56.9° |
| C5 | C6 | C8 | CL7 | 179.9° | 180.0° |
| C6 | C5 | C2 | C1 | 59.8° | 71.2° |
| C6 | C5 | C2 | O4 | 61.3° | 48.8° |
| C5 | C6 | C8 | H1 | 179.7° | 179.9° |
| C6 | C5 | C2 | H10 | 178.8° | 168.8° |
| C1 | C2 | O4 | H10 | 118.0° | 119.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C1 | C2 | O4 | H11 | 57.1° | 63.1° |
| O4 | C2 | C1 | H7 | 57.9° | 180.0° |
| O4 | C2 | C1 | H8 | 62.2° | 59.9° |
| O4 | C2 | C1 | H9 | 177.8° | 60.0° |
| CL7 | C6 | C8 | H1 | 0.4° | 0.0° |
| H4 | C17 | C18 | H12 | 53.7° | 50.6° |
| H4 | C17 | C18 | H13 | 174.1° | 170.8° |
| H5 | C17 | C18 | H12 | 65.9° | 69.0° |
| H5 | C17 | C18 | H13 | 54.5° | 51.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 61.0° | 60.0° |
| H8 | C1 | C2 | H10 | 179.0° | 60.0° |
| H9 | C1 | C2 | H10 | 59.0° | 180.0° |
| H10 | C2 | O4 | H11 | 60.9° | 176.9° |
| H12 | C18 | C19 | H14 | 61.1° | 63.6° |
| H12 | C18 | C19 | H15 | 58.7° | 57.2° |
| H13 | C18 | C19 | H14 | 178.5° | 176.2° |
| H13 | C18 | C19 | H15 | 61.7° | 63.1° |
