ZJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C30 | trip | 1.14Å | 1.16Å | |
| C30 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | doub | 1.35Å | 1.34Å | |
| C18 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | N17 | sing | 1.39Å | 1.40Å | |
| N32 | C27 | trip | 1.14Å | 1.15Å | |
| C27 | C24 | sing | 1.43Å | 1.44Å | |
| C23 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C20 | sing | 1.47Å | 1.48Å | |
| N17 | C02 | sing | 1.39Å | 1.38Å | |
| C20 | C28 | sing | 1.51Å | 1.56Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| O29 | C28 | doub | 1.21Å | 1.23Å | |
| C28 | N07 | sing | 1.35Å | 1.35Å | |
| C02 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N08 | sing | 1.39Å | 1.40Å | |
| N07 | C01 | sing | 1.40Å | 1.38Å | |
| C01 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | N08 | sing | 1.39Å | 1.39Å | |
| C04 | N05 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N05 | sing | 1.33Å | 1.37Å | Aromatic |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| N07 | H18 | sing | 0.97Å | 1.00Å | |
| N08 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C30 | C19 | 175.8° | 179.9° |
| C30 | C19 | C18 | 117.5° | 120.0° |
| C30 | C19 | H11 | 121.3° | 120.0° |
| C19 | C18 | C11 | 128.5° | 120.0° |
| C19 | C18 | H10 | 115.8° | 120.0° |
| C18 | C19 | H11 | 121.3° | 120.0° |
| C18 | C11 | C10 | 116.9° | 120.1° |
| C18 | C11 | C12 | 123.4° | 120.1° |
| C11 | C18 | H10 | 115.7° | 120.0° |
| C11 | C10 | C09 | 120.9° | 119.9° |
| C10 | C11 | C12 | 119.6° | 119.8° |
| C11 | C10 | H2 | 119.6° | 120.0° |
| C10 | C09 | C15 | 115.5° | 120.0° |
| C10 | C09 | C14 | 120.7° | 120.1° |
| C09 | C10 | H2 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H3 | 119.7° | 120.0° |
| C15 | C09 | C14 | 123.8° | 119.9° |
| C09 | C15 | H4 | 109.5° | 109.5° |
| C09 | C15 | H5 | 109.5° | 109.5° |
| C09 | C15 | H6 | 109.4° | 109.5° |
| C09 | C14 | C13 | 117.9° | 120.2° |
| C09 | C14 | N17 | 121.7° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | C16 | 117.1° | 120.0° |
| C13 | C12 | H3 | 119.7° | 120.1° |
| C14 | C13 | C16 | 122.7° | 119.9° |
| C13 | C14 | N17 | 120.4° | 119.9° |
| C13 | C16 | H7 | 109.5° | 109.5° |
| C13 | C16 | H8 | 109.5° | 109.5° |
| C13 | C16 | H9 | 109.4° | 109.5° |
| C14 | N17 | C20 | 122.5° | 121.0° |
| C14 | N17 | C02 | 120.4° | 121.0° |
| N32 | C27 | C24 | 177.7° | 180.0° |
| C27 | C24 | C23 | 121.2° | 120.1° |
| C27 | C24 | C25 | 117.1° | 120.1° |
| C24 | C23 | C22 | 116.8° | 119.9° |
| C23 | C24 | C25 | 121.7° | 119.9° |
| C24 | C23 | H15 | 121.6° | 120.1° |
| C23 | C22 | C21 | 122.4° | 120.1° |
| C23 | C22 | H14 | 118.8° | 120.0° |
| C22 | C23 | H15 | 121.6° | 120.0° |
| C20 | N17 | C02 | 116.9° | 118.0° |
| N17 | C20 | C28 | 117.0° | 109.2° |
| N17 | C20 | H12 | 107.5° | 109.5° |
| N17 | C20 | H13 | 107.6° | 109.5° |
| N17 | C02 | N03 | 117.6° | 121.9° |
| N17 | C02 | C01 | 120.6° | 118.7° |
| C20 | C28 | O29 | 123.6° | 119.7° |
| C20 | C28 | N07 | 114.2° | 120.7° |
| C28 | C20 | H12 | 107.6° | 109.6° |
| C28 | C20 | H13 | 107.6° | 109.5° |
| C24 | C25 | C26 | 120.7° | 119.9° |
| C24 | C25 | H16 | 119.7° | 120.0° |
| C22 | C21 | C26 | 119.6° | 120.2° |
| C22 | C21 | N08 | 119.2° | 119.9° |
| C21 | C22 | H14 | 118.8° | 120.0° |
| O29 | C28 | N07 | 122.2° | 119.7° |
| C28 | N07 | C01 | 125.1° | 120.3° |
| C28 | N07 | H18 | 117.4° | 119.8° |
| N03 | C02 | C01 | 121.8° | 119.4° |
| C02 | N03 | C04 | 117.9° | 120.2° |
| C02 | C01 | N07 | 120.7° | 119.8° |
| C02 | C01 | C06 | 117.3° | 118.6° |
| N03 | C04 | N08 | 118.1° | 119.0° |
| N03 | C04 | N05 | 124.4° | 121.9° |
| C25 | C26 | C21 | 118.9° | 120.1° |
| C26 | C25 | H16 | 119.7° | 120.1° |
| C25 | C26 | H17 | 120.5° | 119.9° |
| C26 | C21 | N08 | 121.2° | 119.9° |
| C21 | C26 | H17 | 120.5° | 119.9° |
| C21 | N08 | C04 | 133.8° | 120.0° |
| C21 | N08 | H19 | 113.1° | 120.0° |
| N07 | C01 | C06 | 121.9° | 121.6° |
| C01 | N07 | H18 | 117.5° | 119.9° |
| C01 | C06 | N05 | 120.9° | 118.8° |
| C01 | C06 | H1 | 119.5° | 120.6° |
| N08 | C04 | N05 | 117.5° | 119.0° |
| C04 | N08 | H19 | 113.1° | 120.0° |
| C04 | N05 | C06 | 117.7° | 121.2° |
| N05 | C06 | H1 | 119.6° | 120.6° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C30 | C19 | C18 | 62.1° | 177.1° |
| N31 | C30 | C19 | H11 | 117.9° | 2.9° |
| C30 | C19 | C18 | H11 | 180.0° | 180.0° |
| C30 | C19 | C18 | C11 | 176.2° | 180.0° |
| C30 | C19 | C18 | H10 | 3.8° | 0.0° |
| C19 | C18 | C11 | H10 | 180.0° | 180.0° |
| C19 | C18 | C11 | C10 | 177.7° | 180.0° |
| C19 | C18 | C11 | C12 | 1.1° | 0.1° |
| C18 | C11 | C10 | C12 | 176.7° | 180.0° |
| C18 | C11 | C10 | C09 | 178.3° | 180.0° |
| C18 | C11 | C12 | C13 | 177.1° | 180.0° |
| C18 | C11 | C10 | H2 | 1.7° | 0.1° |
| C18 | C11 | C12 | H3 | 2.9° | 0.1° |
| C11 | C18 | C19 | H11 | 3.8° | 0.0° |
| C11 | C10 | C09 | H2 | 180.0° | 179.9° |
| C11 | C10 | C09 | C15 | 179.1° | 179.8° |
| C11 | C10 | C09 | C14 | 1.5° | 0.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H3 | 179.4° | 179.9° |
| C10 | C11 | C18 | H10 | 2.3° | 0.0° |
| C09 | C10 | C11 | C12 | 1.6° | 0.0° |
| C10 | C09 | C15 | C14 | 179.4° | 179.7° |
| C10 | C09 | C14 | C13 | 0.4° | 0.0° |
| C10 | C09 | C14 | N17 | 180.0° | 179.9° |
| C10 | C09 | C15 | H4 | 89.8° | 89.7° |
| C10 | C09 | C15 | H5 | 150.2° | 30.3° |
| C10 | C09 | C15 | H6 | 30.3° | 150.3° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | C16 | 179.9° | 180.0° |
| C12 | C11 | C10 | H2 | 178.4° | 179.9° |
| C12 | C11 | C18 | H10 | 178.9° | 180.0° |
| C15 | C09 | C14 | C13 | 179.8° | 179.7° |
| C15 | C09 | C14 | N17 | 0.7° | 0.2° |
| C15 | C09 | C10 | H2 | 0.9° | 0.3° |
| C09 | C15 | H4 | H5 | 120.0° | 120.0° |
| C09 | C15 | H4 | H6 | 120.0° | 120.0° |
| C09 | C15 | H5 | H6 | 119.9° | 120.0° |
| C09 | C14 | C13 | C12 | 0.5° | 0.1° |
| C09 | C14 | C13 | N17 | 179.6° | 179.9° |
| C09 | C14 | C13 | C16 | 179.8° | 180.0° |
| C09 | C14 | N17 | C20 | 84.8° | 90.1° |
| C09 | C14 | N17 | C02 | 100.1° | 90.0° |
| C14 | C09 | C10 | H2 | 178.5° | 179.9° |
| C14 | C09 | C15 | H4 | 89.6° | 90.1° |
| C14 | C09 | C15 | H5 | 30.4° | 150.0° |
| C14 | C09 | C15 | H6 | 150.3° | 30.0° |
| C12 | C13 | C14 | C16 | 179.7° | 180.0° |
| C12 | C13 | C14 | N17 | 179.0° | 180.0° |
| C12 | C13 | C16 | H7 | 89.9° | 90.0° |
| C12 | C13 | C16 | H8 | 150.1° | 150.0° |
| C12 | C13 | C16 | H9 | 30.2° | 30.0° |
| C13 | C14 | N17 | C20 | 95.6° | 90.0° |
| C13 | C14 | N17 | C02 | 79.4° | 89.9° |
| C14 | C13 | C12 | H3 | 179.6° | 180.0° |
| C14 | C13 | C16 | H7 | 89.8° | 90.0° |
| C14 | C13 | C16 | H8 | 30.2° | 30.0° |
| C14 | C13 | C16 | H9 | 150.2° | 150.0° |
| C16 | C13 | C14 | N17 | 0.6° | 0.0° |
| C16 | C13 | C12 | H3 | 0.1° | 0.0° |
| C13 | C16 | H7 | H8 | 120.0° | 120.0° |
| C13 | C16 | H7 | H9 | 120.0° | 120.0° |
| C13 | C16 | H8 | H9 | 120.0° | 120.0° |
| C14 | N17 | C20 | C02 | 175.2° | 179.9° |
| C14 | N17 | C20 | C28 | 157.3° | 138.0° |
| C14 | N17 | C02 | N03 | 14.0° | 29.2° |
| C14 | N17 | C02 | C01 | 165.6° | 151.1° |
| C14 | N17 | C20 | H12 | 36.2° | 102.0° |
| C14 | N17 | C20 | H13 | 81.6° | 18.1° |
| N32 | C27 | C24 | C23 | 178.0° | 12.7° |
| N32 | C27 | C24 | C25 | 0.7° | 167.3° |
| C27 | C24 | C23 | C25 | 178.6° | 180.0° |
| C27 | C24 | C23 | C22 | 179.7° | 180.0° |
| C27 | C24 | C25 | C26 | 179.4° | 180.0° |
| C27 | C24 | C23 | H15 | 0.3° | 0.0° |
| C27 | C24 | C25 | H16 | 0.6° | 0.0° |
| C24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.5° | 0.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C23 | C22 | H14 | 179.4° | 180.0° |
| C23 | C24 | C25 | H16 | 179.3° | 180.0° |
| C22 | C23 | C24 | C25 | 1.1° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.3° | 0.0° |
| C23 | C22 | C21 | N08 | 178.8° | 179.7° |
| N17 | C20 | C28 | H12 | 121.1° | 119.9° |
| N17 | C20 | C28 | H13 | 121.1° | 120.0° |
| N17 | C20 | C28 | O29 | 162.8° | 150.7° |
| N17 | C20 | C28 | N07 | 17.9° | 29.2° |
| C20 | N17 | C02 | N03 | 161.3° | 150.7° |
| C20 | N17 | C02 | C01 | 19.1° | 29.0° |
| N17 | C20 | H12 | H13 | 116.6° | 120.1° |
| C02 | N17 | C20 | C28 | 27.6° | 42.0° |
| N17 | C02 | N03 | C01 | 179.6° | 179.7° |
| N17 | C02 | N03 | C04 | 179.5° | 179.5° |
| N17 | C02 | C01 | N07 | 0.5° | 0.9° |
| N17 | C02 | C01 | C06 | 179.9° | 179.4° |
| C02 | N17 | C20 | H12 | 148.6° | 77.9° |
| C02 | N17 | C20 | H13 | 93.5° | 162.0° |
| C20 | C28 | O29 | N07 | 179.2° | 179.9° |
| C20 | C28 | N07 | C01 | 0.5° | 2.6° |
| C28 | C20 | H12 | H13 | 116.6° | 120.1° |
| C20 | C28 | N07 | H18 | 179.5° | 177.2° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.3° | 0.1° |
| C25 | C24 | C23 | H15 | 178.9° | 180.0° |
| C24 | C25 | C26 | H17 | 179.7° | 179.7° |
| C22 | C21 | C26 | C25 | 0.8° | 0.0° |
| C22 | C21 | C26 | N08 | 179.1° | 179.7° |
| C22 | C21 | N08 | C04 | 8.7° | 146.1° |
| C21 | C22 | C23 | H15 | 179.4° | 180.0° |
| C22 | C21 | C26 | H17 | 179.2° | 179.7° |
| C22 | C21 | N08 | H19 | 171.4° | 33.9° |
| O29 | C28 | N07 | C01 | 178.8° | 177.3° |
| O29 | C28 | C20 | H12 | 41.8° | 89.4° |
| O29 | C28 | C20 | H13 | 76.1° | 30.7° |
| O29 | C28 | N07 | H18 | 1.3° | 2.9° |
| C28 | N07 | C01 | C02 | 9.9° | 14.2° |
| C28 | N07 | C01 | H18 | 180.0° | 179.8° |
| C28 | N07 | C01 | C06 | 169.7° | 166.2° |
| N07 | C28 | C20 | H12 | 139.0° | 90.7° |
| N07 | C28 | C20 | H13 | 103.2° | 149.2° |
| N03 | C02 | C01 | N07 | 179.9° | 179.4° |
| N03 | C02 | C01 | C06 | 0.3° | 0.3° |
| C02 | N03 | C04 | N08 | 179.6° | 180.0° |
| C02 | N03 | C04 | N05 | 0.4° | 0.0° |
| C01 | C02 | N03 | C04 | 0.1° | 0.2° |
| C02 | C01 | N07 | C06 | 179.6° | 179.7° |
| C02 | C01 | C06 | N05 | 0.3° | 0.2° |
| C02 | C01 | C06 | H1 | 179.7° | 179.9° |
| C02 | C01 | N07 | H18 | 170.0° | 166.0° |
| N03 | C04 | N08 | C21 | 10.2° | 174.4° |
| N03 | C04 | N08 | N05 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.3° | 0.1° |
| N03 | C04 | N08 | H19 | 169.8° | 5.6° |
| C25 | C26 | C21 | H17 | 180.0° | 179.7° |
| C25 | C26 | C21 | N08 | 178.4° | 179.7° |
| C26 | C21 | N08 | C04 | 170.4° | 33.6° |
| C26 | C21 | C22 | H14 | 179.7° | 180.0° |
| C21 | C26 | C25 | H16 | 179.7° | 179.9° |
| C26 | C21 | N08 | H19 | 9.5° | 146.4° |
| C21 | N08 | C04 | H19 | 180.0° | 180.0° |
| C21 | N08 | C04 | N05 | 169.8° | 5.6° |
| N08 | C21 | C22 | H14 | 1.2° | 0.3° |
| N08 | C21 | C26 | H17 | 1.7° | 0.0° |
| N07 | C01 | C06 | N05 | 179.9° | 179.5° |
| N07 | C01 | C06 | H1 | 0.0° | 0.5° |
| C01 | C06 | N05 | C04 | 0.0° | 0.0° |
| C01 | C06 | N05 | H1 | 180.0° | 180.0° |
| C06 | C01 | N07 | H18 | 10.3° | 13.7° |
| N08 | C04 | N05 | C06 | 179.7° | 179.9° |
| C04 | N05 | C06 | H1 | 179.9° | 180.0° |
| N05 | C04 | N08 | H19 | 10.2° | 174.4° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H10 | C18 | C19 | H11 | 176.2° | 180.0° |
| H14 | C22 | C23 | H15 | 0.6° | 0.1° |
| H16 | C25 | C26 | H17 | 0.3° | 0.3° |
