IR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.48Å | 1.42Å | |
| C5 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.50Å | |
| C2 | N1 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | O | doub | 1.22Å | 1.24Å | |
| C10 | N1 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | N | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | O1 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.39Å | 1.44Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.4° | 118.6° |
| C7 | C6 | C5 | 118.5° | 119.0° |
| C6 | C7 | H6 | 120.3° | 120.7° |
| C7 | C6 | H7 | 120.7° | 120.5° |
| C7 | C8 | C9 | 118.0° | 119.4° |
| C7 | C8 | H5 | 121.0° | 120.3° |
| C8 | C7 | H6 | 120.3° | 120.7° |
| C6 | C5 | C4 | 118.9° | 119.7° |
| C6 | C5 | N | 122.3° | 120.5° |
| C5 | C6 | H7 | 120.8° | 120.5° |
| C8 | C9 | N | 123.3° | 121.0° |
| C8 | C9 | H4 | 118.3° | 119.5° |
| C9 | C8 | H5 | 121.0° | 120.3° |
| C | C1 | C2 | 112.9° | 120.0° |
| C | C1 | O | 119.7° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.4° |
| C4 | C5 | N | 118.7° | 119.8° |
| C5 | C4 | C3 | 130.6° | 126.3° |
| C5 | C4 | C10 | 126.6° | 126.3° |
| C5 | N | C9 | 117.8° | 121.5° |
| C4 | C3 | C2 | 110.6° | 107.6° |
| C3 | C4 | C10 | 102.8° | 107.4° |
| C4 | C3 | H8 | 124.7° | 126.2° |
| C3 | C2 | C1 | 124.7° | 125.8° |
| C3 | C2 | N1 | 107.9° | 108.4° |
| C2 | C3 | H8 | 124.8° | 126.2° |
| C4 | C10 | N1 | 113.1° | 108.2° |
| C4 | C10 | C11 | 128.9° | 131.8° |
| C1 | C2 | N1 | 127.4° | 125.7° |
| C2 | C1 | O | 127.4° | 120.0° |
| C2 | N1 | C10 | 105.7° | 108.3° |
| C2 | N1 | C14 | 132.9° | 131.2° |
| N1 | C10 | C11 | 117.9° | 120.1° |
| C10 | N1 | C14 | 121.4° | 120.5° |
| C10 | C11 | C12 | 121.5° | 119.2° |
| C10 | C11 | H11 | 119.2° | 120.4° |
| N | C9 | H4 | 118.3° | 119.5° |
| N1 | C14 | C13 | 119.4° | 121.0° |
| N1 | C14 | H9 | 120.3° | 119.5° |
| O1 | C16 | C15 | 111.4° | 109.1° |
| C16 | O1 | C17 | 109.1° | 114.2° |
| O1 | C16 | H16 | 109.0° | 109.5° |
| O1 | C16 | H17 | 109.0° | 109.5° |
| C16 | C15 | N2 | 111.2° | 108.2° |
| C15 | C16 | H16 | 109.0° | 109.6° |
| C15 | C16 | H17 | 109.0° | 109.4° |
| C16 | C15 | H18 | 109.0° | 109.9° |
| C16 | C15 | H19 | 109.0° | 109.8° |
| C11 | C12 | C13 | 118.9° | 119.1° |
| C11 | C12 | N2 | 118.8° | 120.4° |
| C12 | C11 | H11 | 119.2° | 120.4° |
| O1 | C17 | C18 | 111.7° | 109.2° |
| O1 | C17 | H14 | 108.9° | 109.5° |
| O1 | C17 | H15 | 108.9° | 109.5° |
| C17 | C18 | N2 | 111.3° | 108.4° |
| C17 | C18 | H12 | 109.0° | 109.7° |
| C17 | C18 | H13 | 109.0° | 109.7° |
| C18 | C17 | H14 | 108.9° | 109.5° |
| C18 | C17 | H15 | 108.9° | 109.5° |
| C14 | C13 | C12 | 120.8° | 120.1° |
| C13 | C14 | H9 | 120.3° | 119.5° |
| C14 | C13 | H10 | 119.6° | 119.9° |
| C13 | C12 | N2 | 122.2° | 120.4° |
| C12 | C13 | H10 | 119.6° | 120.0° |
| C12 | N2 | C15 | 120.6° | 121.0° |
| C12 | N2 | C18 | 120.7° | 121.0° |
| C15 | N2 | C18 | 118.5° | 118.0° |
| N2 | C15 | H18 | 109.0° | 109.7° |
| N2 | C15 | H19 | 109.0° | 109.7° |
| N2 | C18 | H12 | 109.0° | 109.7° |
| N2 | C18 | H13 | 109.0° | 109.7° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.7° |
| H14 | C17 | H15 | 109.5° | 109.6° |
| H16 | C16 | H17 | 109.4° | 109.6° |
| H18 | C15 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H6 | 180.0° | 179.4° |
| C7 | C6 | C5 | H7 | 180.0° | 179.5° |
| C6 | C7 | C8 | C9 | 10.1° | 0.3° |
| C7 | C6 | C5 | C4 | 177.1° | 179.7° |
| C7 | C6 | C5 | N | 0.3° | 0.5° |
| C6 | C7 | C8 | H5 | 169.9° | 179.7° |
| C8 | C7 | C6 | C5 | 6.8° | 0.5° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | N | 6.8° | 0.0° |
| C7 | C8 | C9 | H4 | 173.2° | 180.0° |
| C8 | C7 | C6 | H7 | 173.2° | 180.0° |
| C6 | C5 | C4 | N | 176.8° | 179.8° |
| C6 | C5 | C4 | C3 | 23.2° | 0.0° |
| C6 | C5 | C4 | C10 | 156.6° | 179.8° |
| C6 | C5 | N | C9 | 3.8° | 0.2° |
| C5 | C6 | C7 | H6 | 173.2° | 180.0° |
| C8 | C9 | N | C5 | 0.1° | 0.1° |
| C8 | C9 | N | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 169.9° | 179.7° |
| C | C1 | C2 | C3 | 5.0° | 0.6° |
| C | C1 | C2 | O | 178.8° | 179.7° |
| C | C1 | C2 | N1 | 174.6° | 179.7° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C5 | C4 | C3 | C10 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 178.5° | 179.9° |
| C5 | C4 | C10 | N1 | 178.7° | 180.0° |
| C5 | C4 | C10 | C11 | 0.2° | 0.1° |
| C4 | C5 | N | C9 | 179.5° | 180.0° |
| C4 | C5 | C6 | H7 | 2.9° | 0.3° |
| C5 | C4 | C3 | H8 | 1.5° | 0.2° |
| N | C5 | C4 | C3 | 153.6° | 179.8° |
| N | C5 | C4 | C10 | 26.6° | 0.0° |
| C5 | N | C9 | H4 | 179.9° | 179.9° |
| N | C5 | C6 | H7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 178.9° | 179.9° |
| C4 | C3 | C2 | N1 | 1.5° | 0.3° |
| C3 | C4 | C10 | N1 | 1.4° | 0.2° |
| C3 | C4 | C10 | C11 | 179.6° | 179.8° |
| C2 | C3 | C4 | C10 | 1.7° | 0.3° |
| C3 | C2 | C1 | N1 | 179.5° | 179.8° |
| C3 | C2 | C1 | O | 173.8° | 179.7° |
| C3 | C2 | N1 | C10 | 0.5° | 0.2° |
| C3 | C2 | N1 | C14 | 179.9° | 179.8° |
| C4 | C10 | N1 | C2 | 0.6° | 0.0° |
| C4 | C10 | N1 | C11 | 179.1° | 180.0° |
| C4 | C10 | N1 | C14 | 179.1° | 180.0° |
| C4 | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C4 | C3 | H8 | 178.3° | 179.9° |
| C4 | C10 | C11 | H11 | 0.0° | 0.0° |
| C1 | C2 | N1 | C10 | 179.9° | 180.0° |
| C1 | C2 | N1 | C14 | 0.3° | 0.0° |
| C2 | C1 | C | H1 | 178.9° | 89.7° |
| C2 | C1 | C | H2 | 58.9° | 30.3° |
| C2 | C1 | C | H3 | 61.1° | 150.2° |
| C1 | C2 | C3 | H8 | 1.1° | 0.1° |
| N1 | C2 | C1 | O | 6.7° | 0.0° |
| C2 | N1 | C10 | C14 | 179.7° | 180.0° |
| C2 | N1 | C10 | C11 | 179.6° | 180.0° |
| C2 | N1 | C14 | C13 | 179.9° | 180.0° |
| N1 | C2 | C3 | H8 | 178.5° | 179.9° |
| C2 | N1 | C14 | H9 | 0.1° | 0.1° |
| O | C1 | C | H1 | 0.0° | 90.0° |
| O | C1 | C | H2 | 120.0° | 150.0° |
| O | C1 | C | H3 | 120.0° | 30.1° |
| N1 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | N1 | C14 | C13 | 0.3° | 0.1° |
| C10 | N1 | C14 | H9 | 179.7° | 180.0° |
| N1 | C10 | C11 | H11 | 178.9° | 180.0° |
| C11 | C10 | N1 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.7° | 0.0° |
| C10 | C11 | C12 | N2 | 179.8° | 180.0° |
| N | C9 | C8 | H5 | 173.2° | 180.0° |
| N1 | C14 | C13 | H9 | 180.0° | 179.9° |
| N1 | C14 | C13 | C12 | 0.3° | 0.1° |
| N1 | C14 | C13 | H10 | 179.7° | 180.0° |
| O1 | C16 | C15 | H16 | 120.3° | 120.0° |
| O1 | C16 | C15 | H17 | 120.3° | 119.9° |
| C16 | O1 | C17 | C18 | 65.0° | 62.6° |
| O1 | C16 | C15 | N2 | 49.7° | 52.5° |
| C16 | O1 | C17 | H14 | 55.3° | 57.3° |
| C16 | O1 | C17 | H15 | 174.7° | 177.5° |
| O1 | C16 | H16 | H17 | 119.1° | 120.2° |
| O1 | C16 | C15 | H18 | 70.6° | 67.1° |
| O1 | C16 | C15 | H19 | 169.9° | 172.2° |
| C15 | C16 | O1 | C17 | 65.2° | 62.7° |
| C16 | C15 | N2 | C12 | 147.8° | 129.4° |
| C16 | C15 | N2 | H18 | 120.3° | 119.8° |
| C16 | C15 | N2 | H19 | 120.2° | 119.7° |
| C16 | C15 | N2 | C18 | 36.3° | 50.8° |
| C15 | C16 | H16 | H17 | 119.1° | 120.1° |
| C16 | C15 | H18 | H19 | 119.2° | 120.7° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| C11 | C12 | C13 | N2 | 178.5° | 180.0° |
| C11 | C12 | N2 | C15 | 8.2° | 173.8° |
| C11 | C12 | N2 | C18 | 176.0° | 5.9° |
| C11 | C12 | C13 | H10 | 178.7° | 180.0° |
| O1 | C17 | C18 | H14 | 120.3° | 119.9° |
| O1 | C17 | C18 | H15 | 120.3° | 119.9° |
| O1 | C17 | C18 | N2 | 49.2° | 52.3° |
| O1 | C17 | C18 | H12 | 169.5° | 172.0° |
| O1 | C17 | C18 | H13 | 71.1° | 67.4° |
| O1 | C17 | H14 | H15 | 119.0° | 120.2° |
| C17 | O1 | C16 | H16 | 174.5° | 57.3° |
| C17 | O1 | C16 | H17 | 55.1° | 177.5° |
| C17 | C18 | N2 | C12 | 148.2° | 129.5° |
| C17 | C18 | N2 | C15 | 36.0° | 50.8° |
| C17 | C18 | N2 | H12 | 120.3° | 119.7° |
| C17 | C18 | N2 | H13 | 120.3° | 119.8° |
| C17 | C18 | H12 | H13 | 119.1° | 120.5° |
| C18 | C17 | H14 | H15 | 119.0° | 120.1° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | N2 | 179.8° | 179.9° |
| C13 | C12 | N2 | C15 | 170.3° | 6.2° |
| C13 | C12 | N2 | C18 | 5.5° | 174.1° |
| C12 | C13 | C14 | H9 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 178.3° | 180.0° |
| C12 | N2 | C15 | C18 | 175.8° | 179.7° |
| N2 | C12 | C13 | H10 | 0.3° | 0.0° |
| N2 | C12 | C11 | H11 | 0.2° | 0.0° |
| C12 | N2 | C18 | H12 | 27.9° | 9.8° |
| C12 | N2 | C18 | H13 | 91.5° | 110.7° |
| C12 | N2 | C15 | H18 | 91.9° | 110.8° |
| C12 | N2 | C15 | H19 | 27.6° | 9.7° |
| C15 | N2 | C18 | H12 | 156.3° | 170.5° |
| C15 | N2 | C18 | H13 | 84.3° | 69.0° |
| N2 | C15 | C16 | H16 | 170.0° | 67.4° |
| N2 | C15 | C16 | H17 | 70.6° | 172.4° |
| N2 | C15 | H18 | H19 | 119.2° | 120.5° |
| N2 | C18 | H12 | H13 | 119.2° | 120.6° |
| N2 | C18 | C17 | H14 | 71.2° | 67.6° |
| N2 | C18 | C17 | H15 | 169.5° | 172.3° |
| C18 | N2 | C15 | H18 | 83.9° | 69.0° |
| C18 | N2 | C15 | H19 | 156.6° | 170.6° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C9 | C8 | H5 | 6.8° | 0.0° |
| H5 | C8 | C7 | H6 | 10.1° | 0.3° |
| H6 | C7 | C6 | H7 | 6.8° | 0.6° |
| H9 | C14 | C13 | H10 | 0.3° | 0.1° |
| H12 | C18 | C17 | H14 | 49.1° | 52.1° |
| H12 | C18 | C17 | H15 | 70.2° | 68.0° |
| H13 | C18 | C17 | H14 | 168.5° | 172.6° |
| H13 | C18 | C17 | H15 | 49.2° | 52.5° |
| H16 | C16 | C15 | H18 | 49.7° | 172.9° |
| H16 | C16 | C15 | H19 | 69.8° | 52.2° |
| H17 | C16 | C15 | H18 | 169.1° | 52.7° |
| H17 | C16 | C15 | H19 | 49.6° | 68.0° |
