BIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C21 | sing | 1.47Å | 1.49Å | |
| N2 | C25 | sing | 1.47Å | 1.49Å | |
| N2 | C31 | sing | 1.40Å | 1.42Å | |
| C3 | C7 | doub | 1.38Å | 1.52Å | Aromatic |
| C3 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C31 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| O5 | C32 | sing | 1.35Å | 1.34Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C6 | O8 | doub | 1.21Å | 1.23Å | |
| C6 | C11 | sing | 1.47Å | 1.49Å | |
| C6 | C22 | sing | 1.51Å | 1.53Å | |
| C7 | O9 | sing | 1.36Å | 1.35Å | |
| C7 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C10 | C37 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | N23 | sing | 1.47Å | 1.50Å | |
| C12 | C25 | sing | 1.53Å | 1.49Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N14 | O17 | doub | 1.35Å | 1.24Å | |
| N14 | O18 | sing | 1.22Å | 1.21Å | |
| N14 | C28 | sing | 1.33Å | 1.49Å | |
| C16 | C21 | sing | 1.53Å | 1.49Å | |
| C16 | N23 | sing | 1.47Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | C27 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| N23 | C27 | sing | 1.47Å | 1.51Å | |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C33 | sing | 1.51Å | 1.51Å | |
| C24 | C37 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C28 | C32 | doub | 1.42Å | 1.44Å | Aromatic |
| C33 | F37 | sing | 1.40Å | 1.35Å | |
| C33 | F38 | sing | 1.40Å | 1.28Å | |
| C33 | F39 | sing | 1.40Å | 1.25Å | |
| C37 | H37 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N2 | C25 | 109.8° | 106.9° |
| C21 | N2 | C31 | 114.7° | 106.7° |
| N2 | C21 | C16 | 108.8° | 109.7° |
| N2 | C21 | H211 | 112.5° | 109.4° |
| N2 | C21 | H212 | 112.5° | 109.4° |
| C25 | N2 | C31 | 113.2° | 106.7° |
| N2 | C25 | C12 | 110.3° | 109.7° |
| N2 | C25 | H251 | 111.9° | 109.4° |
| N2 | C25 | H252 | 111.9° | 109.4° |
| N2 | C31 | C4 | 123.9° | 120.1° |
| N2 | C31 | C26 | 119.4° | 120.1° |
| C7 | C3 | C11 | 120.5° | 120.5° |
| C7 | C3 | H3 | 119.7° | 119.8° |
| C3 | C7 | O9 | 119.3° | 119.9° |
| C3 | C7 | C32 | 118.6° | 120.3° |
| C11 | C3 | H3 | 119.7° | 119.7° |
| C3 | C11 | C6 | 118.1° | 119.9° |
| C3 | C11 | C19 | 119.4° | 120.2° |
| C10 | C4 | C31 | 120.7° | 119.9° |
| C10 | C4 | H4 | 119.6° | 120.0° |
| C4 | C10 | C37 | 121.1° | 120.1° |
| C4 | C10 | H10 | 119.4° | 120.0° |
| C31 | C4 | H4 | 119.7° | 120.1° |
| C4 | C31 | C26 | 116.6° | 119.9° |
| C32 | O5 | H5 | 114.7° | 106.9° |
| O5 | C32 | C7 | 114.7° | 120.1° |
| O5 | C32 | C28 | 126.7° | 120.1° |
| O8 | C6 | C11 | 119.0° | 120.0° |
| O8 | C6 | C22 | 120.7° | 120.0° |
| C11 | C6 | C22 | 120.3° | 120.0° |
| C6 | C11 | C19 | 122.5° | 119.9° |
| C6 | C22 | C27 | 109.1° | 109.5° |
| C6 | C22 | H221 | 112.3° | 109.5° |
| C6 | C22 | H222 | 112.4° | 109.5° |
| O9 | C7 | C32 | 122.1° | 119.8° |
| C7 | O9 | H9 | 119.3° | 106.7° |
| C7 | C32 | C28 | 118.7° | 119.8° |
| C37 | C10 | H10 | 119.4° | 120.0° |
| C10 | C37 | C24 | 118.0° | 120.2° |
| C10 | C37 | H37 | 121.0° | 119.9° |
| C11 | C19 | C28 | 120.6° | 119.7° |
| C11 | C19 | H19 | 119.7° | 120.1° |
| N23 | C12 | C25 | 109.8° | 109.6° |
| N23 | C12 | H121 | 112.1° | 109.5° |
| N23 | C12 | H122 | 112.1° | 109.4° |
| C12 | N23 | C16 | 109.9° | 106.9° |
| C12 | N23 | C27 | 112.3° | 106.7° |
| C25 | C12 | H121 | 112.1° | 109.4° |
| C25 | C12 | H122 | 112.1° | 109.5° |
| C12 | C25 | H251 | 111.9° | 109.5° |
| C12 | C25 | H252 | 111.9° | 109.5° |
| H121 | C12 | H122 | 98.3° | 109.5° |
| O17 | N14 | O18 | 121.0° | 120.0° |
| O17 | N14 | C28 | 119.4° | 120.0° |
| O18 | N14 | C28 | 119.6° | 120.0° |
| N14 | C28 | C19 | 116.0° | 120.2° |
| N14 | C28 | C32 | 121.7° | 120.3° |
| C21 | C16 | N23 | 111.9° | 109.6° |
| C21 | C16 | H161 | 111.3° | 109.4° |
| C21 | C16 | H162 | 111.3° | 109.4° |
| C16 | C21 | H211 | 112.4° | 109.4° |
| C16 | C21 | H212 | 112.4° | 109.5° |
| N23 | C16 | H161 | 111.3° | 109.4° |
| N23 | C16 | H162 | 111.3° | 109.5° |
| C16 | N23 | C27 | 110.2° | 106.7° |
| H161 | C16 | H162 | 99.1° | 109.4° |
| C28 | C19 | H19 | 119.7° | 120.2° |
| C19 | C28 | C32 | 122.3° | 119.5° |
| H211 | C21 | H212 | 98.0° | 109.4° |
| C27 | C22 | H221 | 112.4° | 109.4° |
| C27 | C22 | H222 | 112.3° | 109.5° |
| C22 | C27 | N23 | 116.4° | 109.5° |
| C22 | C27 | H271 | 109.7° | 109.4° |
| C22 | C27 | H272 | 109.7° | 109.4° |
| H221 | C22 | H222 | 98.1° | 109.4° |
| N23 | C27 | H271 | 109.7° | 109.5° |
| N23 | C27 | H272 | 109.7° | 109.5° |
| C26 | C24 | C33 | 117.2° | 120.0° |
| C26 | C24 | C37 | 121.2° | 120.1° |
| C24 | C26 | C31 | 122.3° | 119.9° |
| C24 | C26 | H26 | 118.9° | 120.1° |
| C33 | C24 | C37 | 121.6° | 119.9° |
| C24 | C33 | F37 | 106.4° | 109.5° |
| C24 | C33 | F38 | 113.0° | 109.5° |
| C24 | C33 | F39 | 108.2° | 109.4° |
| C24 | C37 | H37 | 121.0° | 120.0° |
| H251 | C25 | H252 | 98.5° | 109.4° |
| C31 | C26 | H26 | 118.8° | 120.0° |
| H271 | C27 | H272 | 100.5° | 109.5° |
| F37 | C33 | F38 | 105.3° | 109.5° |
| F37 | C33 | F39 | 108.2° | 109.4° |
| F38 | C33 | F39 | 115.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N2 | C25 | C31 | 129.6° | 113.9° |
| C21 | N2 | C31 | C4 | 9.0° | 0.0° |
| C21 | N2 | C25 | C12 | 62.4° | 61.2° |
| N2 | C21 | C16 | H211 | 125.3° | 120.0° |
| N2 | C21 | C16 | H212 | 125.2° | 120.0° |
| N2 | C21 | C16 | N23 | 57.0° | 62.9° |
| N2 | C21 | C16 | H161 | 68.2° | 57.1° |
| N2 | C21 | C16 | H162 | 177.7° | 177.0° |
| N2 | C21 | H211 | H212 | 118.4° | 119.9° |
| C21 | N2 | C25 | H251 | 62.9° | 178.7° |
| C21 | N2 | C25 | H252 | 172.4° | 58.9° |
| C21 | N2 | C31 | C26 | 171.2° | 179.8° |
| C25 | N2 | C31 | C4 | 136.0° | 114.0° |
| N2 | C25 | C12 | N23 | 59.9° | 62.9° |
| N2 | C25 | C12 | H251 | 125.3° | 120.0° |
| N2 | C25 | C12 | H252 | 125.3° | 120.0° |
| N2 | C25 | C12 | H121 | 174.9° | 177.0° |
| N2 | C25 | C12 | H122 | 65.4° | 57.1° |
| C25 | N2 | C21 | C16 | 60.0° | 61.2° |
| C25 | N2 | C21 | H211 | 174.7° | 178.8° |
| C25 | N2 | C21 | H212 | 65.2° | 58.9° |
| N2 | C25 | H251 | H252 | 117.8° | 119.8° |
| C25 | N2 | C31 | C26 | 44.1° | 65.8° |
| N2 | C31 | C4 | C10 | 179.9° | 180.0° |
| N2 | C31 | C4 | C26 | 179.8° | 179.8° |
| N2 | C31 | C4 | H4 | 0.1° | 0.0° |
| C31 | N2 | C25 | C12 | 168.1° | 175.1° |
| C31 | N2 | C21 | C16 | 171.2° | 175.1° |
| C31 | N2 | C21 | H211 | 46.0° | 64.9° |
| C31 | N2 | C21 | H212 | 63.6° | 55.0° |
| N2 | C31 | C26 | C24 | 180.0° | 179.7° |
| C31 | N2 | C25 | H251 | 66.6° | 64.9° |
| C31 | N2 | C25 | H252 | 42.8° | 55.0° |
| N2 | C31 | C26 | H26 | 0.0° | 0.2° |
| C7 | C3 | C11 | H3 | 180.0° | 180.0° |
| C3 | C7 | C32 | O5 | 179.4° | 179.9° |
| C7 | C3 | C11 | C6 | 179.0° | 180.0° |
| C3 | C7 | O9 | C32 | 179.8° | 179.7° |
| C3 | C7 | O9 | H9 | 180.0° | 90.0° |
| C7 | C3 | C11 | C19 | 0.4° | 0.0° |
| C3 | C7 | C32 | C28 | 0.6° | 0.5° |
| C3 | C11 | C6 | O8 | 12.3° | 180.0° |
| C3 | C11 | C6 | C19 | 179.4° | 180.0° |
| C3 | C11 | C6 | C22 | 168.4° | 0.0° |
| C11 | C3 | C7 | O9 | 179.8° | 180.0° |
| C11 | C3 | C7 | C32 | 0.0° | 0.3° |
| C3 | C11 | C19 | C28 | 0.3° | 0.0° |
| C3 | C11 | C19 | H19 | 179.6° | 179.9° |
| H3 | C3 | C11 | C6 | 1.0° | 0.1° |
| H3 | C3 | C7 | O9 | 0.2° | 0.0° |
| H3 | C3 | C7 | C32 | 179.9° | 179.7° |
| H3 | C3 | C11 | C19 | 179.6° | 180.0° |
| C10 | C4 | C31 | H4 | 180.0° | 179.9° |
| C4 | C10 | C37 | H10 | 180.0° | 180.0° |
| C4 | C10 | C37 | C24 | 0.1° | 0.0° |
| C10 | C4 | C31 | C26 | 0.1° | 0.2° |
| C4 | C10 | C37 | H37 | 179.9° | 180.0° |
| C31 | C4 | C10 | C37 | 0.1° | 0.0° |
| C31 | C4 | C10 | H10 | 179.9° | 180.0° |
| C4 | C31 | C26 | C24 | 0.2° | 0.5° |
| C4 | C31 | C26 | H26 | 179.8° | 180.0° |
| H4 | C4 | C10 | C37 | 179.9° | 179.9° |
| H4 | C4 | C10 | H10 | 0.1° | 0.1° |
| H4 | C4 | C31 | C26 | 180.0° | 179.8° |
| O5 | C32 | C7 | O9 | 0.4° | 0.2° |
| O5 | C32 | C7 | C28 | 180.0° | 179.5° |
| O5 | C32 | C28 | N14 | 0.6° | 0.2° |
| O5 | C32 | C28 | C19 | 179.3° | 179.9° |
| H5 | O5 | C32 | C7 | 180.0° | 90.4° |
| H5 | O5 | C32 | C28 | 0.0° | 90.0° |
| O8 | C6 | C11 | C22 | 179.3° | 180.0° |
| O8 | C6 | C11 | C19 | 167.1° | 0.0° |
| O8 | C6 | C22 | C27 | 12.0° | 0.0° |
| O8 | C6 | C22 | H221 | 137.2° | 120.0° |
| O8 | C6 | C22 | H222 | 113.3° | 120.0° |
| C6 | C11 | C19 | C28 | 179.1° | 180.0° |
| C6 | C11 | C19 | H19 | 1.0° | 0.1° |
| C11 | C6 | C22 | C27 | 167.3° | 180.0° |
| C11 | C6 | C22 | H221 | 42.1° | 60.0° |
| C11 | C6 | C22 | H222 | 67.4° | 60.0° |
| C22 | C6 | C11 | C19 | 12.2° | 180.0° |
| C6 | C22 | C27 | H221 | 125.2° | 120.0° |
| C6 | C22 | C27 | H222 | 125.3° | 120.1° |
| C6 | C22 | H221 | H222 | 118.3° | 120.0° |
| C6 | C22 | C27 | N23 | 103.3° | 180.0° |
| C6 | C22 | C27 | H271 | 21.9° | 60.0° |
| C6 | C22 | C27 | H272 | 131.4° | 60.0° |
| O9 | C7 | C32 | C28 | 179.7° | 179.8° |
| C32 | C7 | O9 | H9 | 0.2° | 90.3° |
| C7 | C32 | C28 | N14 | 179.4° | 179.7° |
| C7 | C32 | C28 | C19 | 0.6° | 0.5° |
| C10 | C37 | C24 | C26 | 0.0° | 0.3° |
| C10 | C37 | C24 | C33 | 180.0° | 180.0° |
| C10 | C37 | C24 | H37 | 180.0° | 180.0° |
| H10 | C10 | C37 | C24 | 179.9° | 180.0° |
| H10 | C10 | C37 | H37 | 0.1° | 0.0° |
| C11 | C19 | C28 | N14 | 179.9° | 180.0° |
| C11 | C19 | C28 | H19 | 180.0° | 179.9° |
| C11 | C19 | C28 | C32 | 0.2° | 0.2° |
| N23 | C12 | C25 | H121 | 125.3° | 120.0° |
| N23 | C12 | C25 | H122 | 125.3° | 120.0° |
| N23 | C12 | H121 | H122 | 118.0° | 119.9° |
| C12 | N23 | C16 | C21 | 55.3° | 61.3° |
| C12 | N23 | C16 | C27 | 124.4° | 113.9° |
| C12 | N23 | C16 | H161 | 69.9° | 58.8° |
| C12 | N23 | C16 | H162 | 179.4° | 178.7° |
| C12 | N23 | C27 | C22 | 179.7° | 56.0° |
| N23 | C12 | C25 | H251 | 65.4° | 177.0° |
| N23 | C12 | C25 | H252 | 174.9° | 57.1° |
| C12 | N23 | C27 | H271 | 54.4° | 64.0° |
| C12 | N23 | C27 | H272 | 55.1° | 176.0° |
| C25 | C12 | H121 | H122 | 118.0° | 119.9° |
| C25 | C12 | N23 | C16 | 55.5° | 61.2° |
| C25 | C12 | N23 | C27 | 178.6° | 175.1° |
| C12 | C25 | H251 | H252 | 117.8° | 120.0° |
| H121 | C12 | N23 | C16 | 179.3° | 178.8° |
| H121 | C12 | N23 | C27 | 56.1° | 64.9° |
| H121 | C12 | C25 | H251 | 59.8° | 57.0° |
| H121 | C12 | C25 | H252 | 49.6° | 62.9° |
| H122 | C12 | N23 | C16 | 69.8° | 58.8° |
| H122 | C12 | N23 | C27 | 53.3° | 55.0° |
| H122 | C12 | C25 | H251 | 169.3° | 63.0° |
| H122 | C12 | C25 | H252 | 59.9° | 177.1° |
| O17 | N14 | O18 | C28 | 179.8° | 179.9° |
| O17 | N14 | C28 | C19 | 179.9° | 180.0° |
| O17 | N14 | C28 | C32 | 0.2° | 0.2° |
| O18 | N14 | C28 | C19 | 0.0° | 0.1° |
| O18 | N14 | C28 | C32 | 180.0° | 179.8° |
| N14 | C28 | C19 | C32 | 180.0° | 179.8° |
| N14 | C28 | C19 | H19 | 0.1° | 0.0° |
| C21 | C16 | N23 | H161 | 125.2° | 120.0° |
| C21 | C16 | N23 | H162 | 125.3° | 120.0° |
| C21 | C16 | H161 | H162 | 117.2° | 119.9° |
| C16 | C21 | H211 | H212 | 118.4° | 119.9° |
| C21 | C16 | N23 | C27 | 179.7° | 175.1° |
| N23 | C16 | H161 | H162 | 117.2° | 120.0° |
| N23 | C16 | C21 | H211 | 177.7° | 177.0° |
| N23 | C16 | C21 | H212 | 68.2° | 57.1° |
| C16 | N23 | C27 | C22 | 56.7° | 170.0° |
| C16 | N23 | C27 | H271 | 68.6° | 50.0° |
| C16 | N23 | C27 | H272 | 178.1° | 70.0° |
| H161 | C16 | C21 | H211 | 57.1° | 62.9° |
| H161 | C16 | C21 | H212 | 166.6° | 177.1° |
| H161 | C16 | N23 | C27 | 54.4° | 55.1° |
| H162 | C16 | C21 | H211 | 52.4° | 57.0° |
| H162 | C16 | C21 | H212 | 57.1° | 63.0° |
| H162 | C16 | N23 | C27 | 55.1° | 64.9° |
| H19 | C19 | C28 | C32 | 179.8° | 179.8° |
| C27 | C22 | H221 | H222 | 118.2° | 120.0° |
| C22 | C27 | N23 | H271 | 125.3° | 119.9° |
| C22 | C27 | N23 | H272 | 125.3° | 120.0° |
| C22 | C27 | H271 | H272 | 115.5° | 119.9° |
| H221 | C22 | C27 | N23 | 131.4° | 60.0° |
| H221 | C22 | C27 | H271 | 103.3° | 180.0° |
| H221 | C22 | C27 | H272 | 6.2° | 60.1° |
| H222 | C22 | C27 | N23 | 21.9° | 59.9° |
| H222 | C22 | C27 | H271 | 147.2° | 60.1° |
| H222 | C22 | C27 | H272 | 103.3° | 180.0° |
| N23 | C27 | H271 | H272 | 115.5° | 120.1° |
| C26 | C24 | C33 | C37 | 179.9° | 179.7° |
| C24 | C26 | C31 | H26 | 180.0° | 179.5° |
| C26 | C24 | C33 | F37 | 138.4° | 179.8° |
| C26 | C24 | C33 | F38 | 23.4° | 59.7° |
| C26 | C24 | C33 | F39 | 105.5° | 60.3° |
| C26 | C24 | C37 | H37 | 180.0° | 179.7° |
| C33 | C24 | C26 | C31 | 179.8° | 179.8° |
| C33 | C24 | C26 | H26 | 0.2° | 0.3° |
| C24 | C33 | F37 | F38 | 120.2° | 120.0° |
| C24 | C33 | F37 | F39 | 116.1° | 120.0° |
| C24 | C33 | F38 | F39 | 125.2° | 120.0° |
| C33 | C24 | C37 | H37 | 0.0° | 0.0° |
| C37 | C24 | C26 | C31 | 0.1° | 0.5° |
| C37 | C24 | C26 | H26 | 179.9° | 180.0° |
| C37 | C24 | C33 | F37 | 41.5° | 0.1° |
| C37 | C24 | C33 | F38 | 156.6° | 120.0° |
| C37 | C24 | C33 | F39 | 74.5° | 120.0° |
| F37 | C33 | F38 | F39 | 119.1° | 120.0° |
