IXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N7 | sing | 1.40Å | 1.45Å | |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| N7 | C27 | sing | 1.35Å | 1.42Å | Aromatic |
| N7 | N30 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | O10 | sing | 1.43Å | 1.42Å | |
| C9 | O12 | doub | 1.21Å | 1.24Å | |
| C9 | N13 | sing | 1.35Å | 1.40Å | |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C31 | sing | 1.53Å | 1.51Å | |
| N13 | N14 | sing | 1.40Å | 1.32Å | |
| N14 | C15 | doub | 1.30Å | 1.31Å | |
| C15 | C16 | sing | 1.48Å | 1.45Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
| C18 | O22 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | BR23 | sing | 1.89Å | 1.91Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | O24 | sing | 1.36Å | 1.40Å | |
| O22 | C25 | sing | 1.43Å | 1.42Å | |
| O24 | C26 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | doub | 1.35Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.46Å | Aromatic |
| C29 | N30 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.3° | 119.8° |
| C2 | C1 | N7 | 119.3° | 120.1° |
| C1 | C2 | C6 | 120.7° | 120.0° |
| C1 | C2 | H11 | 119.6° | 120.0° |
| C4 | C1 | N7 | 121.3° | 120.0° |
| C1 | C4 | C3 | 118.5° | 119.9° |
| C1 | C4 | H1 | 120.8° | 120.0° |
| C1 | N7 | C27 | 124.0° | 126.1° |
| C1 | N7 | N30 | 123.7° | 126.0° |
| C2 | C6 | C5 | 120.7° | 120.0° |
| C2 | C6 | H2 | 119.6° | 119.9° |
| C6 | C2 | H11 | 119.7° | 120.0° |
| C4 | C3 | C5 | 122.4° | 120.1° |
| C3 | C4 | H1 | 120.7° | 120.1° |
| C4 | C3 | H12 | 118.8° | 119.9° |
| C3 | C5 | C6 | 118.3° | 120.2° |
| C3 | C5 | C8 | 122.7° | 119.9° |
| C5 | C3 | H12 | 118.8° | 120.0° |
| C6 | C5 | C8 | 119.0° | 119.9° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C5 | C8 | C9 | 110.6° | 109.5° |
| C5 | C8 | O10 | 110.2° | 109.5° |
| C5 | C8 | H3 | 109.3° | 109.5° |
| C27 | N7 | N30 | 112.2° | 107.9° |
| N7 | C27 | C28 | 105.9° | 107.7° |
| N7 | C27 | H19 | 127.0° | 126.2° |
| N7 | N30 | C29 | 105.9° | 108.2° |
| C9 | C8 | O10 | 106.6° | 109.5° |
| C8 | C9 | O12 | 123.4° | 120.0° |
| C8 | C9 | N13 | 112.4° | 120.0° |
| C9 | C8 | H3 | 109.3° | 109.4° |
| C8 | O10 | C11 | 113.9° | 114.0° |
| O10 | C8 | H3 | 110.8° | 109.5° |
| O12 | C9 | N13 | 124.1° | 120.0° |
| C9 | N13 | N14 | 122.5° | 120.0° |
| C9 | N13 | H15 | 118.7° | 120.0° |
| O10 | C11 | C31 | 105.3° | 109.5° |
| O10 | C11 | H13 | 110.5° | 109.4° |
| O10 | C11 | H14 | 110.5° | 109.5° |
| C31 | C11 | H13 | 110.5° | 109.4° |
| C31 | C11 | H14 | 110.5° | 109.5° |
| C11 | C31 | H21 | 109.5° | 109.5° |
| C11 | C31 | H22 | 109.4° | 109.5° |
| C11 | C31 | H23 | 109.5° | 109.5° |
| N13 | N14 | C15 | 115.2° | 120.0° |
| N14 | N13 | H15 | 118.8° | 120.0° |
| N14 | C15 | C16 | 122.6° | 120.0° |
| N14 | C15 | H4 | 118.7° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | C21 | 119.0° | 120.1° |
| C16 | C15 | H4 | 118.7° | 120.0° |
| C17 | C16 | C21 | 121.4° | 119.8° |
| C16 | C17 | C18 | 120.4° | 119.9° |
| C16 | C17 | H5 | 119.8° | 120.1° |
| C16 | C21 | C20 | 119.6° | 119.9° |
| C16 | C21 | H6 | 120.2° | 120.1° |
| C17 | C18 | C19 | 118.9° | 120.1° |
| C17 | C18 | O22 | 125.6° | 120.0° |
| C18 | C17 | H5 | 119.8° | 120.1° |
| C19 | C18 | O22 | 115.5° | 119.9° |
| C18 | C19 | C20 | 119.1° | 120.2° |
| C18 | C19 | BR23 | 119.2° | 119.9° |
| C18 | O22 | C25 | 122.8° | 116.9° |
| C20 | C19 | BR23 | 121.7° | 119.9° |
| C19 | C20 | C21 | 120.6° | 120.1° |
| C19 | C20 | O24 | 117.9° | 119.9° |
| C21 | C20 | O24 | 121.5° | 120.0° |
| C20 | C21 | H6 | 120.2° | 120.0° |
| C20 | O24 | C26 | 121.9° | 117.0° |
| O22 | C25 | H16 | 109.5° | 109.5° |
| O22 | C25 | H17 | 109.5° | 109.4° |
| O22 | C25 | H18 | 109.5° | 109.5° |
| O24 | C26 | H7 | 109.5° | 109.5° |
| O24 | C26 | H8 | 109.4° | 109.5° |
| O24 | C26 | H9 | 109.5° | 109.5° |
| C27 | C28 | C29 | 105.1° | 107.9° |
| C27 | C28 | H10 | 127.5° | 126.1° |
| C28 | C27 | H19 | 127.1° | 126.1° |
| C28 | C29 | N30 | 110.9° | 108.3° |
| C29 | C28 | H10 | 127.5° | 126.1° |
| C28 | C29 | H20 | 124.5° | 125.8° |
| N30 | C29 | H20 | 124.5° | 125.9° |
| H7 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H9 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.4° |
| H21 | C31 | H22 | 109.5° | 109.4° |
| H21 | C31 | H23 | 109.4° | 109.4° |
| H22 | C31 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | N7 | 178.4° | 179.9° |
| C1 | C2 | C6 | H11 | 180.0° | 180.0° |
| C2 | C1 | C4 | C3 | 0.6° | 0.2° |
| C1 | C2 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | N7 | C27 | 179.7° | 180.0° |
| C2 | C1 | N7 | N30 | 1.2° | 0.2° |
| C2 | C1 | C4 | H1 | 179.4° | 180.0° |
| C1 | C2 | C6 | H2 | 179.8° | 179.7° |
| C4 | C1 | C2 | C6 | 0.2° | 0.1° |
| C1 | C4 | C3 | H1 | 180.0° | 179.8° |
| C1 | C4 | C3 | C5 | 0.6° | 0.2° |
| C4 | C1 | N7 | C27 | 1.4° | 0.1° |
| C4 | C1 | N7 | N30 | 177.2° | 179.7° |
| C4 | C1 | C2 | H11 | 179.9° | 180.0° |
| C1 | C4 | C3 | H12 | 179.4° | 179.7° |
| N7 | C1 | C2 | C6 | 178.6° | 180.0° |
| N7 | C1 | C4 | C3 | 178.9° | 179.8° |
| C1 | N7 | C27 | N30 | 178.7° | 179.8° |
| C1 | N7 | C27 | C28 | 178.2° | 180.0° |
| C1 | N7 | N30 | C29 | 178.8° | 179.8° |
| N7 | C1 | C4 | H1 | 1.0° | 0.0° |
| N7 | C1 | C2 | H11 | 1.5° | 0.0° |
| C1 | N7 | C27 | H19 | 1.8° | 0.1° |
| C2 | C6 | C5 | C3 | 0.2° | 0.3° |
| C2 | C6 | C5 | H2 | 180.0° | 180.0° |
| C2 | C6 | C5 | C8 | 179.3° | 180.0° |
| C4 | C3 | C5 | H12 | 180.0° | 179.9° |
| C4 | C3 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C5 | C8 | 179.8° | 179.8° |
| C3 | C5 | C6 | C8 | 179.6° | 179.7° |
| C3 | C5 | C8 | C9 | 53.8° | 80.3° |
| C3 | C5 | C8 | O10 | 63.8° | 39.7° |
| C5 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C5 | C6 | H2 | 179.8° | 179.8° |
| C3 | C5 | C8 | H3 | 174.2° | 159.7° |
| C6 | C5 | C8 | C9 | 126.6° | 100.0° |
| C6 | C5 | C8 | O10 | 115.8° | 140.0° |
| C6 | C5 | C8 | H3 | 6.2° | 20.0° |
| C5 | C6 | C2 | H11 | 179.7° | 179.7° |
| C6 | C5 | C3 | H12 | 179.8° | 180.0° |
| C5 | C8 | C9 | O10 | 119.8° | 120.0° |
| C5 | C8 | C9 | H3 | 120.3° | 120.0° |
| C5 | C8 | O10 | H3 | 121.1° | 120.0° |
| C5 | C8 | C9 | O12 | 87.6° | 115.0° |
| C5 | C8 | C9 | N13 | 89.4° | 65.0° |
| C5 | C8 | O10 | C11 | 78.9° | 150.0° |
| C8 | C5 | C6 | H2 | 0.6° | 0.0° |
| C8 | C5 | C3 | H12 | 0.3° | 0.3° |
| N7 | C27 | C28 | H19 | 180.0° | 180.0° |
| N7 | C27 | C28 | C29 | 0.8° | 0.0° |
| C27 | N7 | N30 | C29 | 0.1° | 0.4° |
| N7 | C27 | C28 | H10 | 179.3° | 179.8° |
| N30 | N7 | C27 | C28 | 0.5° | 0.2° |
| N7 | N30 | C29 | C28 | 0.6° | 0.4° |
| N30 | N7 | C27 | H19 | 179.5° | 179.8° |
| N7 | N30 | C29 | H20 | 179.4° | 179.6° |
| C9 | C8 | O10 | H3 | 118.9° | 120.0° |
| C8 | C9 | O12 | N13 | 176.6° | 180.0° |
| C9 | C8 | O10 | C11 | 161.0° | 89.9° |
| C8 | C9 | N13 | N14 | 15.7° | 180.0° |
| C8 | C9 | N13 | H15 | 164.3° | 0.1° |
| O10 | C8 | C9 | O12 | 32.2° | 5.0° |
| O10 | C8 | C9 | N13 | 150.9° | 175.0° |
| C8 | O10 | C11 | C31 | 96.0° | 180.0° |
| C8 | O10 | C11 | H13 | 144.6° | 60.1° |
| C8 | O10 | C11 | H14 | 23.3° | 59.9° |
| O12 | C9 | N13 | N14 | 161.2° | 0.1° |
| O12 | C9 | C8 | H3 | 152.1° | 125.0° |
| O12 | C9 | N13 | H15 | 18.8° | 180.0° |
| C9 | N13 | N14 | H15 | 180.0° | 179.9° |
| C9 | N13 | N14 | C15 | 169.1° | 180.0° |
| N13 | C9 | C8 | H3 | 31.0° | 55.0° |
| O10 | C11 | C31 | H13 | 119.3° | 119.9° |
| O10 | C11 | C31 | H14 | 119.3° | 120.1° |
| C11 | O10 | C8 | H3 | 42.1° | 30.0° |
| O10 | C11 | H13 | H14 | 121.9° | 120.0° |
| O10 | C11 | C31 | H21 | 180.0° | 60.0° |
| O10 | C11 | C31 | H22 | 60.0° | 59.9° |
| O10 | C11 | C31 | H23 | 60.0° | 180.0° |
| C31 | C11 | H13 | H14 | 121.9° | 120.1° |
| C11 | C31 | H21 | H22 | 120.0° | 120.1° |
| C11 | C31 | H21 | H23 | 120.0° | 120.0° |
| C11 | C31 | H22 | H23 | 120.0° | 120.1° |
| N13 | N14 | C15 | C16 | 180.0° | 180.0° |
| N13 | N14 | C15 | H4 | 0.0° | 0.0° |
| N14 | C15 | C16 | H4 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 8.1° | 180.0° |
| N14 | C15 | C16 | C21 | 172.0° | 0.0° |
| C15 | N14 | N13 | H15 | 10.9° | 0.1° |
| C15 | C16 | C17 | C21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C21 | C20 | 179.2° | 179.4° |
| C15 | C16 | C17 | H5 | 0.7° | 0.3° |
| C15 | C16 | C21 | H6 | 0.8° | 0.5° |
| C16 | C17 | C18 | H5 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.3° |
| C16 | C17 | C18 | O22 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.8° | 0.5° |
| C17 | C16 | C15 | H4 | 171.9° | 0.0° |
| C17 | C16 | C21 | H6 | 179.3° | 179.5° |
| C21 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C21 | C20 | C19 | 0.7° | 0.8° |
| C16 | C21 | C20 | H6 | 180.0° | 179.9° |
| C16 | C21 | C20 | O24 | 179.5° | 180.0° |
| C21 | C16 | C15 | H4 | 8.0° | 180.0° |
| C21 | C16 | C17 | H5 | 179.3° | 179.7° |
| C17 | C18 | C19 | O22 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | BR23 | 179.8° | 180.0° |
| C17 | C18 | O22 | C25 | 7.4° | 0.0° |
| C18 | C19 | C20 | BR23 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.6° |
| C18 | C19 | C20 | O24 | 179.7° | 179.7° |
| C19 | C18 | O22 | C25 | 173.1° | 180.0° |
| C19 | C18 | C17 | H5 | 179.5° | 180.0° |
| O22 | C18 | C19 | C20 | 180.0° | 180.0° |
| O22 | C18 | C19 | BR23 | 0.2° | 0.0° |
| O22 | C18 | C17 | H5 | 0.0° | 0.0° |
| C18 | O22 | C25 | H16 | 180.0° | 60.0° |
| C18 | O22 | C25 | H17 | 60.0° | 179.9° |
| C18 | O22 | C25 | H18 | 60.0° | 60.0° |
| C19 | C20 | C21 | O24 | 179.8° | 179.2° |
| C19 | C20 | O24 | C26 | 163.7° | 179.2° |
| C19 | C20 | C21 | H6 | 179.3° | 179.2° |
| BR23 | C19 | C20 | C21 | 179.7° | 179.5° |
| BR23 | C19 | C20 | O24 | 0.1° | 0.3° |
| C21 | C20 | O24 | C26 | 16.5° | 0.0° |
| O24 | C20 | C21 | H6 | 0.4° | 0.1° |
| C20 | O24 | C26 | H7 | 180.0° | 60.0° |
| C20 | O24 | C26 | H8 | 60.0° | 60.0° |
| C20 | O24 | C26 | H9 | 60.0° | 180.0° |
| O22 | C25 | H16 | H17 | 120.0° | 120.0° |
| O22 | C25 | H16 | H18 | 120.0° | 120.1° |
| O22 | C25 | H17 | H18 | 120.0° | 119.9° |
| O24 | C26 | H7 | H8 | 120.0° | 120.0° |
| O24 | C26 | H7 | H9 | 120.0° | 120.0° |
| O24 | C26 | H8 | H9 | 120.0° | 120.0° |
| C27 | C28 | C29 | H10 | 180.0° | 179.8° |
| C27 | C28 | C29 | N30 | 0.9° | 0.2° |
| C27 | C28 | C29 | H20 | 179.2° | 179.7° |
| C28 | C29 | N30 | H20 | 180.0° | 180.0° |
| C29 | C28 | C27 | H19 | 179.2° | 180.0° |
| N30 | C29 | C28 | H10 | 179.2° | 180.0° |
| H1 | C4 | C3 | H12 | 0.6° | 0.1° |
| H2 | C6 | C2 | H11 | 0.3° | 0.2° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C28 | C27 | H19 | 0.7° | 0.3° |
| H10 | C28 | C29 | H20 | 0.8° | 0.0° |
| H13 | C11 | C31 | H21 | 60.6° | 179.9° |
| H13 | C11 | C31 | H22 | 179.3° | 60.0° |
| H13 | C11 | C31 | H23 | 59.3° | 60.1° |
| H14 | C11 | C31 | H21 | 60.7° | 60.0° |
| H14 | C11 | C31 | H22 | 59.3° | 180.0° |
| H14 | C11 | C31 | H23 | 179.3° | 60.0° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
| H21 | C31 | H22 | H23 | 120.0° | 119.9° |
