IVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| N1 | C22 | sing | 1.40Å | 1.41Å | |
| C2 | O3 | doub | 1.22Å | 1.23Å | |
| C2 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | N15 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C18 | sing | 1.48Å | 1.47Å | |
| N5 | C6 | sing | 1.36Å | 1.35Å | Aromatic |
| N5 | N9 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C10 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.50Å | |
| C8 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.24Å | |
| C11 | N13 | sing | 1.35Å | 1.34Å | |
| N14 | C16 | sing | 1.36Å | 1.41Å | Aromatic |
| N15 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | CL25 | sing | 1.74Å | 1.72Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | H29 | sing | 0.97Å | 1.00Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C28 | H43 | sing | 1.08Å | 1.08Å | |
| N13 | H35 | sing | 0.97Å | 1.00Å | |
| N13 | H34 | sing | 0.97Å | 1.00Å | |
| N15 | H36 | sing | 0.97Å | 1.00Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C22 | 128.0° | 120.1° |
| N1 | C2 | O3 | 123.7° | 119.9° |
| N1 | C2 | C6 | 115.4° | 120.0° |
| C2 | N1 | H29 | 116.0° | 120.0° |
| N1 | C22 | C19 | 124.4° | 119.8° |
| N1 | C22 | C24 | 114.8° | 119.8° |
| C22 | N1 | H29 | 116.1° | 119.9° |
| O3 | C2 | C6 | 120.9° | 120.0° |
| C2 | C6 | N5 | 118.0° | 126.5° |
| C2 | C6 | C7 | 136.0° | 126.5° |
| N15 | C4 | N14 | 112.6° | 109.9° |
| N15 | C4 | C18 | 121.7° | 125.1° |
| C4 | N15 | C17 | 107.2° | 107.2° |
| C4 | N15 | H36 | 126.4° | 126.4° |
| N14 | C4 | C18 | 125.6° | 125.0° |
| C4 | N14 | C16 | 104.6° | 109.7° |
| C4 | C18 | C26 | 120.4° | 120.2° |
| C4 | C18 | C20 | 120.1° | 120.1° |
| C6 | N5 | N9 | 112.2° | 108.1° |
| C6 | N5 | C10 | 129.2° | 125.9° |
| N5 | C6 | C7 | 106.0° | 107.0° |
| N9 | N5 | C10 | 118.6° | 125.9° |
| N5 | N9 | C8 | 105.3° | 109.2° |
| N5 | C10 | H31 | 109.5° | 109.5° |
| N5 | C10 | H32 | 109.5° | 109.5° |
| N5 | C10 | H33 | 109.5° | 109.4° |
| C6 | C7 | C8 | 104.1° | 107.2° |
| C6 | C7 | C11 | 127.7° | 126.4° |
| C8 | C7 | C11 | 128.2° | 126.4° |
| C7 | C8 | N9 | 112.4° | 108.4° |
| C7 | C8 | H30 | 123.8° | 125.8° |
| C7 | C11 | O12 | 117.8° | 119.9° |
| C7 | C11 | N13 | 119.0° | 120.0° |
| N9 | C8 | H30 | 123.8° | 125.8° |
| O12 | C11 | N13 | 123.2° | 120.0° |
| C11 | N13 | H35 | 120.0° | 120.0° |
| C11 | N13 | H34 | 120.0° | 120.0° |
| N14 | C16 | C19 | 131.5° | 133.3° |
| N14 | C16 | C17 | 109.2° | 107.2° |
| N15 | C17 | C16 | 106.3° | 106.1° |
| N15 | C17 | C21 | 131.3° | 133.8° |
| C17 | N15 | H36 | 126.4° | 126.4° |
| C19 | C16 | C17 | 119.3° | 119.5° |
| C16 | C19 | C22 | 118.7° | 119.7° |
| C16 | C19 | H37 | 120.6° | 120.1° |
| C16 | C17 | C21 | 122.4° | 120.0° |
| C17 | C21 | C24 | 117.8° | 119.9° |
| C17 | C21 | H39 | 121.1° | 120.0° |
| C26 | C18 | C20 | 119.4° | 119.7° |
| C18 | C26 | C27 | 120.5° | 119.9° |
| C18 | C26 | H41 | 119.7° | 120.0° |
| C18 | C20 | C23 | 118.7° | 119.9° |
| C18 | C20 | H38 | 120.7° | 120.1° |
| C19 | C22 | C24 | 120.7° | 120.3° |
| C22 | C19 | H37 | 120.7° | 120.2° |
| C20 | C23 | C28 | 122.6° | 120.1° |
| C20 | C23 | CL25 | 118.5° | 120.0° |
| C23 | C20 | H38 | 120.6° | 120.0° |
| C21 | C24 | C22 | 121.1° | 120.5° |
| C24 | C21 | H39 | 121.1° | 120.1° |
| C21 | C24 | H40 | 119.5° | 119.7° |
| C22 | C24 | H40 | 119.5° | 119.8° |
| C28 | C23 | CL25 | 119.0° | 119.9° |
| C23 | C28 | C27 | 118.6° | 120.2° |
| C23 | C28 | H43 | 120.7° | 119.9° |
| C26 | C27 | C28 | 120.1° | 120.2° |
| C27 | C26 | H41 | 119.8° | 120.1° |
| C26 | C27 | H42 | 119.9° | 119.9° |
| C27 | C28 | H43 | 120.7° | 119.9° |
| C28 | C27 | H42 | 120.0° | 119.9° |
| H31 | C10 | H32 | 109.5° | 109.5° |
| H31 | C10 | H33 | 109.4° | 109.5° |
| H32 | C10 | H33 | 109.5° | 109.4° |
| H35 | N13 | H34 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C22 | H29 | 180.0° | 179.7° |
| N1 | C2 | O3 | C6 | 179.5° | 180.0° |
| N1 | C2 | C6 | N5 | 156.0° | 79.1° |
| N1 | C2 | C6 | C7 | 24.4° | 100.7° |
| C2 | N1 | C22 | C19 | 25.7° | 154.0° |
| C2 | N1 | C22 | C24 | 158.0° | 25.9° |
| C22 | N1 | C2 | O3 | 7.7° | 0.1° |
| C22 | N1 | C2 | C6 | 171.8° | 179.9° |
| N1 | C22 | C19 | C16 | 177.3° | 180.0° |
| N1 | C22 | C19 | C24 | 176.1° | 179.9° |
| N1 | C22 | C24 | C21 | 180.0° | 180.0° |
| N1 | C22 | C24 | H40 | 0.0° | 0.1° |
| N1 | C22 | C19 | H37 | 2.6° | 0.0° |
| O3 | C2 | C6 | N5 | 23.5° | 100.9° |
| O3 | C2 | C6 | C7 | 156.0° | 79.3° |
| O3 | C2 | N1 | H29 | 172.2° | 179.6° |
| C2 | C6 | N5 | C7 | 179.7° | 179.8° |
| C2 | C6 | N5 | N9 | 179.0° | 179.9° |
| C2 | C6 | N5 | C10 | 1.3° | 0.2° |
| C2 | C6 | C7 | C8 | 178.4° | 180.0° |
| C2 | C6 | C7 | C11 | 0.2° | 0.0° |
| C6 | C2 | N1 | H29 | 8.2° | 0.4° |
| N15 | C4 | N14 | C18 | 176.2° | 179.8° |
| N15 | C4 | N14 | C16 | 0.1° | 0.1° |
| C4 | N15 | C17 | H36 | 180.0° | 179.9° |
| C4 | N15 | C17 | C16 | 1.0° | 0.1° |
| C4 | N15 | C17 | C21 | 179.5° | 180.0° |
| N15 | C4 | C18 | C26 | 16.4° | 180.0° |
| N15 | C4 | C18 | C20 | 159.0° | 0.0° |
| N14 | C4 | N15 | C17 | 0.7° | 0.1° |
| C4 | N14 | C16 | C19 | 177.8° | 180.0° |
| C4 | N14 | C16 | C17 | 0.6° | 0.1° |
| N14 | C4 | C18 | C26 | 167.6° | 0.2° |
| N14 | C4 | C18 | C20 | 16.9° | 179.8° |
| N14 | C4 | N15 | H36 | 179.3° | 180.0° |
| C18 | C4 | N14 | C16 | 176.3° | 179.7° |
| C18 | C4 | N15 | C17 | 177.1° | 179.7° |
| C4 | C18 | C26 | C20 | 175.5° | 180.0° |
| C4 | C18 | C20 | C23 | 177.6° | 180.0° |
| C4 | C18 | C26 | C27 | 178.7° | 180.0° |
| C4 | C18 | C20 | H38 | 2.4° | 0.3° |
| C4 | C18 | C26 | H41 | 1.3° | 0.3° |
| C18 | C4 | N15 | H36 | 2.9° | 0.2° |
| C6 | N5 | N9 | C10 | 179.8° | 179.7° |
| N5 | C6 | C7 | C8 | 1.2° | 0.2° |
| N5 | C6 | C7 | C11 | 179.8° | 179.8° |
| C6 | N5 | N9 | C8 | 0.1° | 0.3° |
| C6 | N5 | C10 | H31 | 179.7° | 102.0° |
| C6 | N5 | C10 | H32 | 60.3° | 138.0° |
| C6 | N5 | C10 | H33 | 59.7° | 18.0° |
| N9 | N5 | C6 | C7 | 0.7° | 0.3° |
| N5 | N9 | C8 | C7 | 0.9° | 0.2° |
| N5 | N9 | C8 | H30 | 179.1° | 179.7° |
| N9 | N5 | C10 | H31 | 0.0° | 78.4° |
| N9 | N5 | C10 | H32 | 120.0° | 41.7° |
| N9 | N5 | C10 | H33 | 120.0° | 161.6° |
| C10 | N5 | C6 | C7 | 179.0° | 180.0° |
| C10 | N5 | N9 | C8 | 179.8° | 180.0° |
| N5 | C10 | H31 | H32 | 120.0° | 120.0° |
| N5 | C10 | H31 | H33 | 120.0° | 120.0° |
| N5 | C10 | H32 | H33 | 120.0° | 120.0° |
| C6 | C7 | C8 | C11 | 178.6° | 180.0° |
| C6 | C7 | C8 | N9 | 1.3° | 0.0° |
| C6 | C7 | C11 | O12 | 24.2° | 0.0° |
| C6 | C7 | C11 | N13 | 154.9° | 180.0° |
| C6 | C7 | C8 | H30 | 178.7° | 179.9° |
| C7 | C8 | N9 | H30 | 180.0° | 179.9° |
| C8 | C7 | C11 | O12 | 157.5° | 180.0° |
| C8 | C7 | C11 | N13 | 23.4° | 0.0° |
| C11 | C7 | C8 | N9 | 179.9° | 180.0° |
| C7 | C11 | O12 | N13 | 179.0° | 180.0° |
| C11 | C7 | C8 | H30 | 0.1° | 0.1° |
| C7 | C11 | N13 | H35 | 179.0° | 0.0° |
| C7 | C11 | N13 | H34 | 0.9° | 180.0° |
| O12 | C11 | N13 | H35 | 0.0° | 180.0° |
| O12 | C11 | N13 | H34 | 180.0° | 0.0° |
| C11 | N13 | H35 | H34 | 180.0° | 180.0° |
| N14 | C16 | C17 | N15 | 1.0° | 0.0° |
| N14 | C16 | C19 | C17 | 177.0° | 180.0° |
| N14 | C16 | C17 | C21 | 179.5° | 180.0° |
| N14 | C16 | C19 | C22 | 178.4° | 180.0° |
| N14 | C16 | C19 | H37 | 1.7° | 0.0° |
| N15 | C17 | C16 | C19 | 178.6° | 180.0° |
| N15 | C17 | C16 | C21 | 179.5° | 180.0° |
| N15 | C17 | C21 | C24 | 179.1° | 180.0° |
| N15 | C17 | C21 | H39 | 0.9° | 0.0° |
| C19 | C16 | C17 | C21 | 1.9° | 0.0° |
| C16 | C19 | C22 | H37 | 180.0° | 180.0° |
| C16 | C19 | C22 | C24 | 1.2° | 0.1° |
| C17 | C16 | C19 | C22 | 1.4° | 0.0° |
| C16 | C17 | C21 | C24 | 0.3° | 0.0° |
| C16 | C17 | C21 | H39 | 179.7° | 180.0° |
| C16 | C17 | N15 | H36 | 179.0° | 180.0° |
| C17 | C16 | C19 | H37 | 178.6° | 180.0° |
| C17 | C21 | C24 | H39 | 180.0° | 180.0° |
| C17 | C21 | C24 | C22 | 3.0° | 0.0° |
| C17 | C21 | C24 | H40 | 177.0° | 180.0° |
| C21 | C17 | N15 | H36 | 0.5° | 0.1° |
| C26 | C18 | C20 | C23 | 2.1° | 0.0° |
| C18 | C26 | C27 | H41 | 180.0° | 179.7° |
| C18 | C26 | C27 | C28 | 3.4° | 0.3° |
| C26 | C18 | C20 | H38 | 177.9° | 179.7° |
| C18 | C26 | C27 | H42 | 176.6° | 179.8° |
| C18 | C20 | C23 | H38 | 180.0° | 179.7° |
| C18 | C20 | C23 | C28 | 1.4° | 0.3° |
| C18 | C20 | C23 | CL25 | 179.6° | 179.7° |
| C20 | C18 | C26 | C27 | 3.2° | 0.0° |
| C20 | C18 | C26 | H41 | 176.8° | 179.7° |
| C19 | C22 | C24 | C21 | 3.6° | 0.1° |
| C19 | C22 | N1 | H29 | 154.3° | 25.7° |
| C19 | C22 | C24 | H40 | 176.5° | 180.0° |
| C20 | C23 | C28 | CL25 | 179.1° | 180.0° |
| C20 | C23 | C28 | C27 | 1.6° | 0.6° |
| C20 | C23 | C28 | H43 | 178.5° | 180.0° |
| C21 | C24 | C22 | H40 | 180.0° | 179.9° |
| C24 | C22 | N1 | H29 | 22.0° | 154.4° |
| C22 | C24 | C21 | H39 | 177.0° | 180.0° |
| C24 | C22 | C19 | H37 | 178.7° | 180.0° |
| C23 | C28 | C27 | C26 | 2.6° | 0.6° |
| C23 | C28 | C27 | H43 | 180.0° | 179.4° |
| C28 | C23 | C20 | H38 | 178.7° | 180.0° |
| C23 | C28 | C27 | H42 | 177.4° | 179.5° |
| CL25 | C23 | C28 | C27 | 179.4° | 179.4° |
| CL25 | C23 | C20 | H38 | 0.4° | 0.0° |
| CL25 | C23 | C28 | H43 | 0.6° | 0.1° |
| C26 | C27 | C28 | H42 | 180.0° | 179.9° |
| C26 | C27 | C28 | H43 | 177.4° | 180.0° |
| C28 | C27 | C26 | H41 | 176.6° | 180.0° |
| H31 | C10 | H32 | H33 | 119.9° | 120.0° |
| H39 | C21 | C24 | H40 | 3.0° | 0.0° |
| H41 | C26 | C27 | H42 | 3.4° | 0.0° |
| H43 | C28 | C27 | H42 | 2.6° | 0.1° |
