JUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| CL2 | C16 | sing | 1.74Å | 1.77Å | |
| CL1 | C14 | sing | 1.74Å | 1.76Å | |
| C16 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| N19 | C08 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C18 | C11 | doub | 1.42Å | 1.35Å | Aromatic |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | doub | 1.35Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C03 | N05 | sing | 1.35Å | 1.44Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C09 | sing | 1.45Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C20 | sing | 1.48Å | 1.51Å | |
| C24 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| N05 | C10 | sing | 1.47Å | 1.44Å | |
| N05 | C06 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | doub | 1.37Å | 1.36Å | Aromatic |
| N23 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.30Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| N22 | H13 | sing | 0.97Å | 1.00Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.6° | 109.4° |
| O01 | C02 | H6 | 109.4° | 109.5° |
| O01 | C02 | H7 | 109.5° | 109.5° |
| C02 | O01 | H14 | 109.5° | 114.0° |
| CL2 | C16 | C14 | 124.9° | 121.3° |
| CL2 | C16 | C18 | 115.2° | 121.4° |
| CL1 | C14 | C16 | 122.0° | 118.8° |
| CL1 | C14 | C13 | 117.7° | 118.8° |
| C14 | C16 | C18 | 120.0° | 117.3° |
| C16 | C14 | C13 | 120.3° | 122.3° |
| C16 | C18 | N19 | 130.1° | 131.9° |
| C16 | C18 | C11 | 120.3° | 120.8° |
| C18 | N19 | C08 | 109.2° | 109.8° |
| N19 | C18 | C11 | 109.6° | 107.3° |
| C18 | N19 | H12 | 125.4° | 125.1° |
| N19 | C08 | C07 | 130.2° | 126.4° |
| N19 | C08 | C09 | 108.2° | 109.6° |
| C08 | N19 | H12 | 125.4° | 125.1° |
| C14 | C13 | C12 | 119.1° | 121.8° |
| C14 | C13 | H3 | 120.5° | 119.1° |
| C02 | C03 | O04 | 121.3° | 120.0° |
| C02 | C03 | N05 | 120.1° | 120.0° |
| C03 | C02 | H6 | 109.4° | 109.5° |
| C03 | C02 | H7 | 109.4° | 109.5° |
| C18 | C11 | C09 | 105.2° | 106.1° |
| C18 | C11 | C12 | 119.8° | 121.2° |
| O04 | C03 | N05 | 118.6° | 120.0° |
| C07 | C08 | C09 | 121.5° | 124.0° |
| C08 | C07 | C06 | 109.9° | 109.0° |
| C08 | C07 | H10 | 109.4° | 109.5° |
| C08 | C07 | H11 | 109.4° | 109.6° |
| C08 | C09 | C11 | 107.7° | 107.2° |
| C08 | C09 | C10 | 122.0° | 124.2° |
| C07 | C06 | N05 | 108.5° | 109.1° |
| C07 | C06 | H8 | 109.7° | 109.5° |
| C07 | C06 | H9 | 109.7° | 109.6° |
| C06 | C07 | H10 | 109.3° | 109.5° |
| C06 | C07 | H11 | 109.4° | 109.6° |
| C03 | N05 | C10 | 123.1° | 120.9° |
| C03 | N05 | C06 | 121.8° | 120.9° |
| C13 | C12 | C11 | 120.5° | 116.6° |
| C13 | C12 | C20 | 118.8° | 121.7° |
| C12 | C13 | H3 | 120.4° | 119.1° |
| C09 | C11 | C12 | 135.0° | 132.7° |
| C11 | C09 | C10 | 130.3° | 128.6° |
| C11 | C12 | C20 | 120.7° | 121.7° |
| C09 | C10 | N05 | 111.9° | 107.4° |
| C09 | C10 | H1 | 108.8° | 109.9° |
| C09 | C10 | H2 | 108.9° | 109.8° |
| C12 | C20 | C24 | 126.0° | 126.2° |
| C12 | C20 | C21 | 126.4° | 126.2° |
| C20 | C24 | N23 | 107.0° | 108.1° |
| C24 | C20 | C21 | 107.6° | 107.5° |
| C20 | C24 | H5 | 126.5° | 126.0° |
| C24 | N23 | N22 | 107.8° | 108.6° |
| N23 | C24 | H5 | 126.5° | 126.0° |
| C10 | N05 | C06 | 115.2° | 118.2° |
| N05 | C10 | H1 | 108.9° | 109.9° |
| N05 | C10 | H2 | 108.8° | 109.9° |
| N05 | C06 | H8 | 109.7° | 109.5° |
| N05 | C06 | H9 | 109.7° | 109.5° |
| C20 | C21 | N22 | 107.6° | 107.6° |
| C20 | C21 | H4 | 126.2° | 126.2° |
| N23 | N22 | C21 | 109.9° | 108.2° |
| N23 | N22 | H13 | 125.0° | 125.9° |
| N22 | C21 | H4 | 126.2° | 126.2° |
| C21 | N22 | H13 | 125.1° | 125.9° |
| H1 | C10 | H2 | 109.5° | 109.9° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.6° |
| H10 | C07 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H6 | 120.0° | 120.0° |
| O01 | C02 | C03 | H7 | 120.0° | 120.0° |
| O01 | C02 | C03 | O04 | 58.9° | 0.0° |
| O01 | C02 | C03 | N05 | 121.7° | 180.0° |
| O01 | C02 | H6 | H7 | 120.0° | 120.0° |
| CL2 | C16 | C14 | CL1 | 0.2° | 0.0° |
| CL2 | C16 | C14 | C18 | 179.9° | 179.9° |
| CL2 | C16 | C18 | N19 | 0.4° | 0.0° |
| CL2 | C16 | C14 | C13 | 179.9° | 180.0° |
| CL2 | C16 | C18 | C11 | 179.6° | 180.0° |
| CL1 | C14 | C16 | C13 | 179.7° | 179.9° |
| CL1 | C14 | C16 | C18 | 179.7° | 180.0° |
| CL1 | C14 | C13 | C12 | 180.0° | 180.0° |
| CL1 | C14 | C13 | H3 | 0.0° | 0.0° |
| C14 | C16 | C18 | N19 | 179.7° | 180.0° |
| C14 | C16 | C18 | C11 | 0.5° | 0.0° |
| C16 | C14 | C13 | C12 | 0.3° | 0.1° |
| C16 | C14 | C13 | H3 | 179.7° | 180.0° |
| C16 | C18 | N19 | C11 | 179.3° | 180.0° |
| C16 | C18 | N19 | C08 | 179.6° | 179.9° |
| C18 | C16 | C14 | C13 | 0.0° | 0.1° |
| C16 | C18 | C11 | C09 | 179.7° | 180.0° |
| C16 | C18 | C11 | C12 | 0.6° | 0.0° |
| C16 | C18 | N19 | H12 | 0.4° | 0.2° |
| C18 | N19 | C08 | H12 | 180.0° | 180.0° |
| C18 | N19 | C08 | C07 | 179.4° | 179.6° |
| C18 | N19 | C08 | C09 | 0.1° | 0.2° |
| N19 | C18 | C11 | C09 | 0.3° | 0.0° |
| N19 | C18 | C11 | C12 | 179.9° | 179.9° |
| C08 | N19 | C18 | C11 | 0.3° | 0.1° |
| N19 | C08 | C07 | C09 | 179.5° | 179.9° |
| N19 | C08 | C07 | C06 | 159.0° | 162.0° |
| N19 | C08 | C09 | C11 | 0.1° | 0.2° |
| N19 | C08 | C09 | C10 | 179.3° | 179.8° |
| N19 | C08 | C07 | H10 | 81.0° | 42.2° |
| N19 | C08 | C07 | H11 | 38.9° | 78.1° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | C20 | 179.7° | 180.0° |
| C02 | C03 | O04 | N05 | 179.4° | 180.0° |
| C02 | C03 | N05 | C10 | 1.1° | 180.0° |
| C02 | C03 | N05 | C06 | 179.4° | 0.0° |
| C03 | C02 | H6 | H7 | 119.9° | 120.0° |
| C03 | C02 | O01 | H14 | 21.5° | 180.0° |
| C18 | C11 | C09 | C08 | 0.3° | 0.1° |
| C18 | C11 | C12 | C13 | 0.3° | 0.1° |
| C18 | C11 | C09 | C12 | 179.6° | 179.9° |
| C18 | C11 | C09 | C10 | 179.1° | 179.9° |
| C18 | C11 | C12 | C20 | 179.2° | 180.0° |
| C11 | C18 | N19 | H12 | 179.7° | 179.8° |
| O04 | C03 | N05 | C10 | 179.4° | 0.0° |
| O04 | C03 | N05 | C06 | 1.2° | 179.9° |
| O04 | C03 | C02 | H6 | 179.0° | 119.9° |
| O04 | C03 | C02 | H7 | 61.1° | 120.0° |
| C08 | C07 | C06 | H10 | 120.1° | 119.8° |
| C08 | C07 | C06 | H11 | 120.1° | 120.0° |
| C07 | C08 | C09 | C11 | 179.7° | 179.7° |
| C07 | C08 | C09 | C10 | 0.2° | 0.3° |
| C08 | C07 | C06 | N05 | 50.3° | 45.7° |
| C08 | C07 | C06 | H8 | 170.1° | 165.6° |
| C08 | C07 | C06 | H9 | 69.6° | 74.2° |
| C08 | C07 | H10 | H11 | 119.8° | 120.3° |
| C07 | C08 | N19 | H12 | 0.6° | 0.4° |
| C09 | C08 | C07 | C06 | 20.5° | 18.1° |
| C08 | C09 | C11 | C10 | 179.4° | 180.0° |
| C08 | C09 | C11 | C12 | 179.9° | 179.9° |
| C08 | C09 | C10 | N05 | 10.3° | 11.0° |
| C08 | C09 | C10 | H1 | 110.0° | 108.5° |
| C08 | C09 | C10 | H2 | 130.7° | 130.5° |
| C09 | C08 | C07 | H10 | 99.6° | 138.0° |
| C09 | C08 | C07 | H11 | 140.5° | 101.8° |
| C09 | C08 | N19 | H12 | 179.9° | 179.7° |
| C07 | C06 | N05 | C03 | 112.6° | 115.6° |
| C07 | C06 | N05 | C10 | 65.8° | 64.4° |
| C07 | C06 | N05 | H8 | 119.8° | 119.9° |
| C07 | C06 | N05 | H9 | 119.9° | 119.9° |
| C07 | C06 | H8 | H9 | 120.4° | 120.3° |
| C06 | C07 | H10 | H11 | 119.8° | 120.2° |
| C03 | N05 | C10 | C09 | 134.2° | 136.0° |
| C03 | N05 | C10 | C06 | 178.4° | 180.0° |
| C03 | N05 | C10 | H1 | 105.5° | 104.5° |
| C03 | N05 | C10 | H2 | 13.8° | 16.5° |
| N05 | C03 | C02 | H6 | 1.6° | 60.0° |
| N05 | C03 | C02 | H7 | 118.3° | 60.0° |
| C03 | N05 | C06 | H8 | 7.2° | 4.3° |
| C03 | N05 | C06 | H9 | 127.5° | 124.5° |
| C13 | C12 | C11 | C09 | 179.9° | 180.0° |
| C13 | C12 | C11 | C20 | 179.5° | 179.9° |
| C13 | C12 | C20 | C24 | 40.9° | 55.8° |
| C13 | C12 | C20 | C21 | 138.4° | 123.9° |
| C09 | C11 | C12 | C20 | 0.4° | 0.1° |
| C11 | C09 | C10 | N05 | 170.3° | 169.0° |
| C11 | C09 | C10 | H1 | 69.3° | 71.5° |
| C11 | C09 | C10 | H2 | 50.0° | 49.5° |
| C12 | C11 | C09 | C10 | 0.5° | 0.1° |
| C11 | C12 | C20 | C24 | 139.6° | 124.1° |
| C11 | C12 | C20 | C21 | 41.1° | 56.1° |
| C11 | C12 | C13 | H3 | 179.8° | 180.0° |
| C09 | C10 | N05 | H1 | 120.4° | 119.5° |
| C09 | C10 | N05 | H2 | 120.4° | 119.5° |
| C09 | C10 | N05 | C06 | 44.2° | 44.0° |
| C09 | C10 | H1 | H2 | 118.9° | 121.0° |
| C12 | C20 | C24 | C21 | 179.5° | 179.8° |
| C12 | C20 | C24 | N23 | 179.9° | 179.7° |
| C12 | C20 | C21 | N22 | 179.6° | 179.7° |
| C20 | C12 | C13 | H3 | 0.3° | 0.0° |
| C12 | C20 | C21 | H4 | 0.4° | 0.2° |
| C12 | C20 | C24 | H5 | 0.1° | 0.2° |
| C20 | C24 | N23 | H5 | 180.0° | 179.9° |
| C20 | C24 | N23 | N22 | 0.6° | 0.0° |
| C24 | C20 | C21 | N22 | 0.1° | 0.1° |
| C24 | C20 | C21 | H4 | 179.9° | 180.0° |
| N23 | C24 | C20 | C21 | 0.4° | 0.0° |
| C24 | N23 | N22 | C21 | 0.5° | 0.0° |
| C24 | N23 | N22 | H13 | 179.5° | 180.0° |
| N05 | C10 | H1 | H2 | 118.9° | 121.0° |
| C10 | N05 | C06 | H8 | 174.4° | 175.7° |
| C10 | N05 | C06 | H9 | 54.1° | 55.5° |
| C06 | N05 | C10 | H1 | 76.2° | 75.5° |
| C06 | N05 | C10 | H2 | 164.5° | 163.5° |
| N05 | C06 | H8 | H9 | 120.4° | 120.1° |
| N05 | C06 | C07 | H10 | 69.8° | 165.5° |
| N05 | C06 | C07 | H11 | 170.3° | 74.3° |
| C20 | C21 | N22 | N23 | 0.2° | 0.1° |
| C20 | C21 | N22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C24 | H5 | 179.6° | 180.0° |
| C20 | C21 | N22 | H13 | 179.8° | 180.0° |
| N23 | N22 | C21 | H13 | 180.0° | 180.0° |
| N23 | N22 | C21 | H4 | 179.8° | 180.0° |
| N22 | N23 | C24 | H5 | 179.4° | 179.9° |
| H4 | C21 | N22 | H13 | 0.3° | 0.0° |
| H6 | C02 | O01 | H14 | 141.5° | 60.0° |
| H7 | C02 | O01 | H14 | 98.5° | 60.0° |
| H8 | C06 | C07 | H10 | 50.0° | 74.6° |
| H8 | C06 | C07 | H11 | 69.8° | 45.6° |
| H9 | C06 | C07 | H10 | 170.3° | 45.6° |
| H9 | C06 | C07 | H11 | 50.5° | 165.8° |
