IFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.45Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | N16 | sing | 1.39Å | 1.44Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.47Å | 1.51Å | |
| C3 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.47Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.42Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N16 | C24 | sing | 1.35Å | 1.37Å | |
| C17 | N18 | sing | 1.35Å | 1.39Å | |
| C17 | O19 | doub | 1.22Å | 1.28Å | |
| N18 | C20 | sing | 1.47Å | 1.42Å | |
| C20 | C21 | sing | 1.54Å | 1.57Å | |
| C20 | C23 | sing | 1.54Å | 1.56Å | |
| C21 | O22 | sing | 1.44Å | 1.45Å | |
| O22 | C23 | sing | 1.44Å | 1.47Å | |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| C24 | C26 | sing | 1.47Å | 1.50Å | |
| C26 | C27 | sing | 1.42Å | 1.50Å | |
| C26 | C31 | doub | 1.39Å | 1.35Å | |
| C27 | N30 | sing | 1.35Å | 1.42Å | |
| C27 | O32 | doub | 1.22Å | 1.26Å | |
| C28 | C29 | doub | 1.36Å | 1.38Å | |
| C28 | N30 | sing | 1.36Å | 1.35Å | |
| C29 | C31 | sing | 1.40Å | 1.44Å | |
| C29 | BR33 | sing | 1.89Å | 1.88Å | |
| N30 | C34 | sing | 1.46Å | 1.45Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.1° | 120.2° |
| C2 | C1 | N16 | 119.1° | 119.9° |
| C1 | C2 | C3 | 126.0° | 120.0° |
| C1 | C2 | C17 | 121.9° | 120.0° |
| C4 | C1 | N16 | 120.4° | 119.9° |
| C1 | C4 | C5 | 113.1° | 119.9° |
| C1 | C4 | H11 | 123.4° | 120.1° |
| C1 | N16 | C24 | 127.1° | 120.0° |
| C1 | N16 | H16 | 116.5° | 120.0° |
| C3 | C2 | C17 | 112.0° | 120.0° |
| C2 | C3 | C6 | 114.6° | 119.9° |
| C2 | C3 | H10 | 122.7° | 120.1° |
| C2 | C17 | N18 | 118.3° | 120.0° |
| C2 | C17 | O19 | 122.6° | 120.0° |
| C3 | C6 | C5 | 122.0° | 120.2° |
| C3 | C6 | N7 | 129.3° | 133.7° |
| C6 | C3 | H10 | 122.7° | 120.1° |
| C4 | C5 | C6 | 124.1° | 119.8° |
| C4 | C5 | N9 | 129.3° | 133.0° |
| C5 | C4 | H11 | 123.5° | 120.1° |
| C6 | C5 | N9 | 106.6° | 107.2° |
| C5 | C6 | N7 | 108.7° | 106.1° |
| C5 | N9 | C8 | 105.6° | 109.8° |
| C6 | N7 | C8 | 104.1° | 107.0° |
| C6 | N7 | H12 | 128.0° | 126.5° |
| N7 | C8 | N9 | 115.1° | 109.9° |
| N7 | C8 | C10 | 120.3° | 125.1° |
| C8 | N7 | H12 | 127.9° | 126.5° |
| N9 | C8 | C10 | 124.4° | 125.1° |
| C8 | C10 | C11 | 115.0° | 120.1° |
| C8 | C10 | C15 | 123.0° | 120.1° |
| C11 | C10 | C15 | 121.5° | 119.7° |
| C10 | C11 | C14 | 119.0° | 119.9° |
| C10 | C11 | H1 | 120.5° | 120.1° |
| C10 | C15 | C13 | 118.4° | 119.8° |
| C10 | C15 | H3 | 120.8° | 120.1° |
| C11 | C14 | C12 | 120.4° | 120.1° |
| C14 | C11 | H1 | 120.5° | 120.0° |
| C11 | C14 | H15 | 119.8° | 119.9° |
| C13 | C12 | C14 | 120.2° | 120.3° |
| C12 | C13 | C15 | 120.3° | 120.2° |
| C12 | C13 | H2 | 119.8° | 119.9° |
| C13 | C12 | H14 | 119.9° | 119.8° |
| C14 | C12 | H14 | 119.9° | 119.8° |
| C12 | C14 | H15 | 119.8° | 120.0° |
| C15 | C13 | H2 | 119.9° | 119.9° |
| C13 | C15 | H3 | 120.8° | 120.1° |
| N16 | C24 | O25 | 120.6° | 120.0° |
| N16 | C24 | C26 | 118.7° | 120.0° |
| C24 | N16 | H16 | 116.5° | 120.0° |
| N18 | C17 | O19 | 118.7° | 120.0° |
| C17 | N18 | C20 | 115.2° | 120.0° |
| C17 | N18 | H17 | 122.4° | 120.1° |
| N18 | C20 | C21 | 109.5° | 113.8° |
| N18 | C20 | C23 | 125.0° | 113.8° |
| N18 | C20 | H4 | 111.9° | 113.0° |
| C20 | N18 | H17 | 122.4° | 119.9° |
| C21 | C20 | C23 | 87.7° | 85.8° |
| C20 | C21 | O22 | 87.4° | 85.5° |
| C21 | C20 | H4 | 109.7° | 113.8° |
| C20 | C21 | H5 | 114.7° | 113.9° |
| C20 | C21 | H6 | 114.7° | 113.9° |
| C20 | C23 | O22 | 87.1° | 85.5° |
| C23 | C20 | H4 | 109.9° | 113.8° |
| C20 | C23 | H7 | 114.7° | 113.9° |
| C20 | C23 | H8 | 114.8° | 113.9° |
| C21 | O22 | C23 | 95.6° | 93.4° |
| O22 | C21 | H5 | 114.7° | 113.9° |
| O22 | C21 | H6 | 114.7° | 113.9° |
| O22 | C23 | H7 | 114.7° | 113.8° |
| O22 | C23 | H8 | 114.7° | 114.0° |
| O25 | C24 | C26 | 120.5° | 120.0° |
| C24 | C26 | C27 | 123.5° | 120.5° |
| C24 | C26 | C31 | 115.6° | 120.6° |
| C27 | C26 | C31 | 121.0° | 118.9° |
| C26 | C27 | N30 | 118.4° | 119.8° |
| C26 | C27 | O32 | 129.0° | 120.1° |
| C26 | C31 | C29 | 117.1° | 119.0° |
| C26 | C31 | H18 | 121.5° | 120.5° |
| N30 | C27 | O32 | 112.6° | 120.1° |
| C27 | N30 | C28 | 119.2° | 121.1° |
| C27 | N30 | C34 | 119.0° | 119.5° |
| C29 | C28 | N30 | 122.2° | 121.2° |
| C28 | C29 | C31 | 122.0° | 120.1° |
| C28 | C29 | BR33 | 118.6° | 119.9° |
| C29 | C28 | H9 | 118.9° | 119.4° |
| C28 | N30 | C34 | 121.8° | 119.4° |
| N30 | C28 | H9 | 118.9° | 119.4° |
| C31 | C29 | BR33 | 119.4° | 120.0° |
| C29 | C31 | H18 | 121.4° | 120.5° |
| N30 | C34 | H19 | 109.5° | 109.5° |
| N30 | C34 | H20 | 109.5° | 109.5° |
| N30 | C34 | H21 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 113.1° |
| H7 | C23 | H8 | 109.5° | 113.1° |
| H19 | C34 | H20 | 109.5° | 109.5° |
| H19 | C34 | H21 | 109.4° | 109.4° |
| H20 | C34 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | N16 | 173.1° | 179.8° |
| C1 | C2 | C3 | C17 | 178.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.8° | 0.0° |
| C2 | C1 | C4 | C5 | 2.6° | 0.0° |
| C2 | C1 | N16 | C24 | 174.5° | 154.4° |
| C1 | C2 | C17 | N18 | 143.8° | 175.0° |
| C1 | C2 | C17 | O19 | 43.0° | 4.9° |
| C1 | C2 | C3 | H10 | 179.2° | 180.0° |
| C2 | C1 | C4 | H11 | 177.3° | 179.9° |
| C2 | C1 | N16 | H16 | 5.5° | 25.6° |
| C4 | C1 | C2 | C3 | 2.4° | 0.0° |
| C4 | C1 | C2 | C17 | 175.4° | 179.9° |
| C1 | C4 | C5 | H11 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 1.8° | 0.0° |
| C1 | C4 | C5 | N9 | 179.2° | 180.0° |
| C4 | C1 | N16 | C24 | 12.4° | 25.4° |
| C4 | C1 | N16 | H16 | 167.6° | 154.6° |
| N16 | C1 | C2 | C3 | 175.6° | 179.8° |
| N16 | C1 | C2 | C17 | 2.2° | 0.3° |
| N16 | C1 | C4 | C5 | 175.7° | 179.8° |
| C1 | N16 | C24 | H16 | 180.0° | 180.0° |
| C1 | N16 | C24 | O25 | 10.2° | 5.9° |
| C1 | N16 | C24 | C26 | 174.7° | 174.2° |
| N16 | C1 | C4 | H11 | 4.3° | 0.1° |
| C2 | C3 | C6 | H10 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.2° | 0.1° |
| C2 | C3 | C6 | N7 | 177.9° | 180.0° |
| C3 | C2 | C17 | N18 | 38.2° | 5.0° |
| C3 | C2 | C17 | O19 | 135.1° | 175.0° |
| C17 | C2 | C3 | C6 | 177.2° | 180.0° |
| C2 | C17 | N18 | O19 | 173.5° | 179.9° |
| C2 | C17 | N18 | C20 | 178.2° | 180.0° |
| C17 | C2 | C3 | H10 | 2.8° | 0.0° |
| C2 | C17 | N18 | H17 | 1.8° | 0.1° |
| C3 | C6 | C5 | C4 | 0.4° | 0.1° |
| C3 | C6 | C5 | N7 | 178.1° | 179.9° |
| C3 | C6 | C5 | N9 | 179.5° | 180.0° |
| C3 | C6 | N7 | C8 | 180.0° | 180.0° |
| C3 | C6 | N7 | H12 | 0.0° | 0.0° |
| C4 | C5 | C6 | N9 | 179.2° | 180.0° |
| C4 | C5 | C6 | N7 | 177.7° | 180.0° |
| C4 | C5 | N9 | C8 | 179.0° | 180.0° |
| C5 | C6 | N7 | C8 | 2.1° | 0.0° |
| C6 | C5 | N9 | C8 | 0.1° | 0.0° |
| C5 | C6 | C3 | H10 | 179.8° | 180.0° |
| C6 | C5 | C4 | H11 | 178.2° | 179.9° |
| C5 | C6 | N7 | H12 | 177.9° | 179.9° |
| N9 | C5 | C6 | N7 | 1.4° | 0.0° |
| C5 | N9 | C8 | N7 | 1.3° | 0.0° |
| C5 | N9 | C8 | C10 | 175.5° | 180.0° |
| N9 | C5 | C4 | H11 | 0.8° | 0.0° |
| C6 | N7 | C8 | H12 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 2.2° | 0.0° |
| C6 | N7 | C8 | C10 | 176.6° | 180.0° |
| N7 | C6 | C3 | H10 | 2.1° | 0.0° |
| N7 | C8 | N9 | C10 | 174.2° | 180.0° |
| N7 | C8 | C10 | C11 | 160.5° | 180.0° |
| N7 | C8 | C10 | C15 | 11.9° | 0.3° |
| N9 | C8 | C10 | C11 | 13.4° | 0.0° |
| N9 | C8 | C10 | C15 | 174.3° | 179.7° |
| N9 | C8 | N7 | H12 | 177.8° | 179.9° |
| C8 | C10 | C11 | C15 | 172.5° | 179.7° |
| C8 | C10 | C11 | C14 | 177.0° | 179.7° |
| C8 | C10 | C15 | C13 | 177.1° | 179.7° |
| C8 | C10 | C11 | H1 | 3.0° | 0.3° |
| C8 | C10 | C15 | H3 | 2.9° | 0.3° |
| C10 | C8 | N7 | H12 | 3.4° | 0.1° |
| C10 | C11 | C14 | H1 | 180.0° | 180.0° |
| C10 | C11 | C14 | C12 | 1.9° | 0.0° |
| C11 | C10 | C15 | C13 | 5.2° | 0.0° |
| C11 | C10 | C15 | H3 | 174.8° | 180.0° |
| C10 | C11 | C14 | H15 | 178.0° | 180.0° |
| C15 | C10 | C11 | C14 | 4.5° | 0.0° |
| C10 | C15 | C13 | C12 | 3.3° | 0.0° |
| C10 | C15 | C13 | H3 | 180.0° | 180.0° |
| C15 | C10 | C11 | H1 | 175.5° | 180.0° |
| C10 | C15 | C13 | H2 | 176.7° | 180.0° |
| C11 | C14 | C12 | C13 | 0.1° | 0.0° |
| C11 | C14 | C12 | H15 | 180.0° | 180.0° |
| C11 | C14 | C12 | H14 | 179.9° | 179.9° |
| C13 | C12 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C15 | H2 | 180.0° | 180.0° |
| C12 | C13 | C15 | H3 | 176.7° | 180.0° |
| C13 | C12 | C14 | H15 | 179.8° | 180.0° |
| C14 | C12 | C13 | C15 | 0.9° | 0.0° |
| C12 | C14 | C11 | H1 | 178.1° | 180.0° |
| C14 | C12 | C13 | H2 | 179.1° | 180.0° |
| C15 | C13 | C12 | H14 | 179.2° | 180.0° |
| N16 | C24 | O25 | C26 | 175.0° | 179.9° |
| N16 | C24 | C26 | C27 | 31.1° | 5.7° |
| N16 | C24 | C26 | C31 | 150.2° | 174.5° |
| C17 | N18 | C20 | H17 | 180.0° | 180.0° |
| C17 | N18 | C20 | C21 | 171.8° | 155.0° |
| C17 | N18 | C20 | C23 | 86.9° | 108.8° |
| C17 | N18 | C20 | H4 | 49.9° | 23.1° |
| O19 | C17 | N18 | C20 | 8.3° | 0.1° |
| O19 | C17 | N18 | H17 | 171.7° | 180.0° |
| N18 | C20 | C21 | C23 | 126.5° | 114.2° |
| N18 | C20 | C21 | H4 | 123.2° | 131.5° |
| N18 | C20 | C23 | H4 | 137.5° | 131.5° |
| N18 | C20 | C21 | O22 | 115.4° | 136.8° |
| N18 | C20 | C23 | O22 | 101.4° | 136.8° |
| N18 | C20 | C21 | H5 | 128.6° | 109.0° |
| N18 | C20 | C21 | H6 | 0.6° | 22.7° |
| N18 | C20 | C23 | H7 | 14.6° | 22.7° |
| N18 | C20 | C23 | H8 | 142.7° | 108.9° |
| C21 | C20 | C23 | H4 | 110.2° | 114.2° |
| C20 | C21 | O22 | H5 | 116.0° | 114.1° |
| C20 | C21 | O22 | H6 | 116.1° | 114.1° |
| C21 | C20 | C23 | O22 | 11.0° | 22.6° |
| C20 | C21 | H5 | H6 | 130.5° | 132.0° |
| C21 | C20 | C23 | H7 | 127.0° | 91.5° |
| C21 | C20 | C23 | H8 | 105.0° | 136.8° |
| C21 | C20 | N18 | H17 | 8.2° | 25.0° |
| C20 | C23 | O22 | H7 | 116.0° | 114.1° |
| C20 | C23 | O22 | H8 | 116.0° | 114.2° |
| C23 | C20 | C21 | H5 | 104.9° | 136.7° |
| C23 | C20 | C21 | H6 | 127.1° | 91.6° |
| C20 | C23 | H7 | H8 | 130.7° | 132.0° |
| C23 | C20 | N18 | H17 | 93.1° | 71.2° |
| O22 | C21 | C20 | H4 | 121.4° | 91.7° |
| O22 | C21 | H5 | H6 | 130.5° | 132.1° |
| C21 | O22 | C23 | H7 | 127.8° | 90.0° |
| C21 | O22 | C23 | H8 | 104.1° | 138.3° |
| O22 | C23 | C20 | H4 | 121.1° | 91.7° |
| C23 | O22 | C21 | H5 | 104.2° | 138.3° |
| C23 | O22 | C21 | H6 | 127.9° | 90.0° |
| O22 | C23 | H7 | H8 | 130.7° | 132.1° |
| O25 | C24 | C26 | C27 | 153.8° | 174.3° |
| O25 | C24 | C26 | C31 | 24.9° | 5.4° |
| O25 | C24 | N16 | H16 | 169.8° | 174.1° |
| C24 | C26 | C27 | C31 | 178.7° | 179.7° |
| C24 | C26 | C27 | N30 | 179.5° | 180.0° |
| C24 | C26 | C27 | O32 | 0.9° | 0.0° |
| C24 | C26 | C31 | C29 | 179.7° | 180.0° |
| C26 | C24 | N16 | H16 | 5.2° | 5.8° |
| C24 | C26 | C31 | H18 | 0.4° | 0.0° |
| C26 | C27 | N30 | O32 | 179.7° | 180.0° |
| C26 | C27 | N30 | C28 | 1.4° | 0.1° |
| C27 | C26 | C31 | C29 | 1.6° | 0.3° |
| C26 | C27 | N30 | C34 | 179.8° | 180.0° |
| C27 | C26 | C31 | H18 | 178.4° | 179.7° |
| C31 | C26 | C27 | N30 | 0.8° | 0.3° |
| C31 | C26 | C27 | O32 | 179.5° | 179.8° |
| C26 | C31 | C29 | C28 | 3.1° | 0.0° |
| C26 | C31 | C29 | H18 | 180.0° | 180.0° |
| C26 | C31 | C29 | BR33 | 175.0° | 179.7° |
| C27 | N30 | C28 | C29 | 3.0° | 0.2° |
| C27 | N30 | C28 | C34 | 178.7° | 179.9° |
| C27 | N30 | C28 | H9 | 177.0° | 180.0° |
| C27 | N30 | C34 | H19 | 180.0° | 89.9° |
| C27 | N30 | C34 | H20 | 60.0° | 150.0° |
| C27 | N30 | C34 | H21 | 60.0° | 30.0° |
| O32 | C27 | N30 | C28 | 178.9° | 180.0° |
| O32 | C27 | N30 | C34 | 0.1° | 0.1° |
| C29 | C28 | N30 | H9 | 180.0° | 179.8° |
| C28 | C29 | C31 | BR33 | 178.1° | 179.7° |
| C29 | C28 | N30 | C34 | 178.3° | 179.7° |
| C28 | C29 | C31 | H18 | 176.9° | 180.0° |
| N30 | C28 | C29 | C31 | 3.9° | 0.2° |
| N30 | C28 | C29 | BR33 | 174.2° | 180.0° |
| C28 | N30 | C34 | H19 | 1.2° | 90.0° |
| C28 | N30 | C34 | H20 | 121.3° | 30.0° |
| C28 | N30 | C34 | H21 | 118.7° | 150.1° |
| C31 | C29 | C28 | H9 | 176.1° | 180.0° |
| BR33 | C29 | C28 | H9 | 5.8° | 0.2° |
| BR33 | C29 | C31 | H18 | 5.0° | 0.3° |
| C34 | N30 | C28 | H9 | 1.7° | 0.1° |
| N30 | C34 | H19 | H20 | 120.0° | 120.1° |
| N30 | C34 | H19 | H21 | 120.0° | 120.0° |
| N30 | C34 | H20 | H21 | 120.0° | 120.0° |
| H1 | C11 | C14 | H15 | 2.0° | 0.0° |
| H2 | C13 | C15 | H3 | 3.3° | 0.0° |
| H2 | C13 | C12 | H14 | 0.8° | 0.0° |
| H4 | C20 | C21 | H5 | 5.3° | 22.5° |
| H4 | C20 | C21 | H6 | 122.6° | 154.1° |
| H4 | C20 | C23 | H7 | 122.9° | 154.2° |
| H4 | C20 | C23 | H8 | 5.2° | 22.6° |
| H4 | C20 | N18 | H17 | 130.1° | 156.9° |
| H14 | C12 | C14 | H15 | 0.1° | 0.0° |
| H19 | C34 | H20 | H21 | 119.9° | 119.9° |
