A1I16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N33 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N14 | sing | 1.46Å | 1.45Å | |
| N14 | N32 | doub | 1.29Å | 1.28Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.39Å | |
| C16 | O31 | sing | 1.34Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | N20 | sing | 1.35Å | 1.36Å | |
| N20 | C21 | sing | 1.40Å | 1.41Å | |
| C21 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.50Å | |
| C27 | F28 | sing | 1.40Å | 1.37Å | |
| C27 | F29 | sing | 1.40Å | 1.37Å | |
| C27 | F30 | sing | 1.40Å | 1.38Å | |
| O31 | N32 | sing | 1.21Å | 1.23Å | Aromatic |
| N33 | C34 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C8 | 122.6° | 120.5° |
| C1 | C2 | N3 | 117.8° | 120.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C8 | C2 | N3 | 119.6° | 118.9° |
| C2 | C8 | C6 | 117.6° | 118.2° |
| C2 | C8 | C9 | 121.6° | 120.9° |
| C2 | N3 | C4 | 120.8° | 120.9° |
| N3 | C4 | N5 | 121.7° | 122.0° |
| N3 | C4 | H4 | 119.2° | 119.0° |
| C4 | N5 | C6 | 122.2° | 121.0° |
| N5 | C4 | H4 | 119.2° | 119.0° |
| N5 | C6 | C7 | 117.6° | 120.5° |
| N5 | C6 | C8 | 118.2° | 118.9° |
| C7 | C6 | C8 | 124.2° | 120.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.4° | 109.5° |
| C6 | C8 | C9 | 120.8° | 120.9° |
| C8 | C9 | C34 | 118.3° | 120.5° |
| C8 | C9 | C10 | 123.3° | 120.5° |
| C34 | C9 | C10 | 118.4° | 118.9° |
| C9 | C34 | N33 | 119.9° | 120.6° |
| C9 | C34 | H18 | 120.1° | 119.7° |
| C9 | C10 | C11 | 119.2° | 118.3° |
| C9 | C10 | H8 | 120.4° | 120.8° |
| C10 | C11 | C12 | 119.1° | 119.3° |
| C10 | C11 | H9 | 120.5° | 120.4° |
| C11 | C10 | H8 | 120.4° | 120.9° |
| C11 | C12 | C13 | 123.2° | 119.5° |
| C11 | C12 | N33 | 119.6° | 121.0° |
| C12 | C11 | H9 | 120.4° | 120.4° |
| C13 | C12 | N33 | 117.2° | 119.5° |
| C12 | C13 | N14 | 106.3° | 109.5° |
| C12 | C13 | H11 | 110.3° | 109.5° |
| C12 | C13 | H10 | 110.3° | 109.5° |
| C12 | N33 | C34 | 123.7° | 121.9° |
| C13 | N14 | N32 | 126.3° | 125.9° |
| C13 | N14 | C15 | 126.1° | 126.0° |
| N14 | C13 | H11 | 110.2° | 109.4° |
| N14 | C13 | H10 | 110.2° | 109.5° |
| N32 | N14 | C15 | 107.5° | 108.0° |
| N14 | N32 | O31 | 112.0° | 111.8° |
| N14 | C15 | C16 | 105.6° | 104.9° |
| N14 | C15 | H12 | 127.2° | 127.6° |
| C15 | C16 | N17 | 130.9° | 127.2° |
| C15 | C16 | O31 | 105.0° | 105.6° |
| C16 | C15 | H12 | 127.2° | 127.6° |
| N17 | C16 | O31 | 124.1° | 127.2° |
| C16 | N17 | C18 | 126.2° | 119.9° |
| C16 | N17 | H19 | 116.9° | 120.0° |
| C16 | O31 | N32 | 109.9° | 109.7° |
| N17 | C18 | O19 | 120.1° | 120.1° |
| N17 | C18 | N20 | 117.0° | 120.0° |
| C18 | N17 | H19 | 116.9° | 120.0° |
| O19 | C18 | N20 | 122.9° | 120.0° |
| C18 | N20 | C21 | 126.7° | 120.0° |
| C18 | N20 | H13 | 116.6° | 120.1° |
| N20 | C21 | C26 | 125.1° | 120.0° |
| N20 | C21 | C22 | 117.3° | 120.0° |
| C21 | N20 | H13 | 116.6° | 119.9° |
| C26 | C21 | C22 | 117.5° | 119.9° |
| C21 | C26 | C25 | 121.7° | 119.9° |
| C21 | C26 | H17 | 119.2° | 120.1° |
| C21 | C22 | C23 | 120.6° | 119.9° |
| C21 | C22 | H14 | 119.7° | 120.1° |
| C22 | C23 | C24 | 120.7° | 120.1° |
| C22 | C23 | H15 | 119.6° | 119.9° |
| C23 | C22 | H14 | 119.7° | 120.1° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C24 | C23 | H15 | 119.6° | 120.0° |
| C23 | C24 | H16 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C24 | C25 | C27 | 120.0° | 120.0° |
| C25 | C24 | H16 | 120.2° | 119.9° |
| C26 | C25 | C27 | 120.1° | 120.0° |
| C25 | C26 | H17 | 119.2° | 120.1° |
| C25 | C27 | F28 | 112.5° | 109.5° |
| C25 | C27 | F29 | 110.8° | 109.4° |
| C25 | C27 | F30 | 111.7° | 109.5° |
| F28 | C27 | F29 | 106.0° | 109.5° |
| F28 | C27 | F30 | 107.2° | 109.5° |
| F29 | C27 | F30 | 108.3° | 109.4° |
| N33 | C34 | H18 | 120.0° | 119.7° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H5 | 109.4° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H11 | C13 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C8 | N3 | 179.8° | 179.7° |
| C1 | C2 | N3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C8 | C6 | 179.4° | 180.0° |
| C1 | C2 | C8 | C9 | 0.8° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C8 | C2 | N3 | C4 | 0.4° | 0.3° |
| C2 | C8 | C6 | N5 | 0.8° | 0.1° |
| C2 | C8 | C6 | C7 | 179.5° | 180.0° |
| C2 | C8 | C6 | C9 | 178.6° | 180.0° |
| C2 | C8 | C9 | C34 | 85.0° | 65.0° |
| C2 | C8 | C9 | C10 | 96.1° | 115.0° |
| C8 | C2 | C1 | H1 | 179.8° | 90.1° |
| C8 | C2 | C1 | H2 | 60.2° | 150.0° |
| C8 | C2 | C1 | H3 | 59.8° | 30.0° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| N3 | C2 | C8 | C6 | 0.8° | 0.3° |
| N3 | C2 | C8 | C9 | 179.4° | 179.8° |
| N3 | C2 | C1 | H1 | 0.0° | 90.3° |
| N3 | C2 | C1 | H2 | 120.0° | 29.6° |
| N3 | C2 | C1 | H3 | 120.0° | 149.7° |
| C2 | N3 | C4 | H4 | 180.0° | 179.7° |
| N3 | C4 | N5 | H4 | 180.0° | 179.8° |
| N3 | C4 | N5 | C6 | 0.1° | 0.2° |
| C4 | N5 | C6 | C7 | 179.3° | 179.8° |
| C4 | N5 | C6 | C8 | 0.5° | 0.2° |
| N5 | C6 | C7 | C8 | 178.7° | 180.0° |
| N5 | C6 | C8 | C9 | 179.5° | 180.0° |
| C6 | N5 | C4 | H4 | 179.9° | 180.0° |
| N5 | C6 | C7 | H7 | 0.0° | 90.0° |
| N5 | C6 | C7 | H5 | 120.0° | 30.0° |
| N5 | C6 | C7 | H6 | 120.0° | 150.0° |
| C7 | C6 | C8 | C9 | 1.8° | 0.0° |
| C6 | C7 | H7 | H5 | 120.0° | 120.0° |
| C6 | C7 | H7 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C8 | C9 | C34 | 93.6° | 115.0° |
| C6 | C8 | C9 | C10 | 85.3° | 65.0° |
| C8 | C6 | C7 | H7 | 178.7° | 90.0° |
| C8 | C6 | C7 | H5 | 58.7° | 150.0° |
| C8 | C6 | C7 | H6 | 61.3° | 30.0° |
| C8 | C9 | C34 | C10 | 178.9° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 179.6° |
| C8 | C9 | C34 | N33 | 179.4° | 179.2° |
| C8 | C9 | C34 | H18 | 0.6° | 0.0° |
| C8 | C9 | C10 | H8 | 0.3° | 0.5° |
| C34 | C9 | C10 | C11 | 0.8° | 0.4° |
| C9 | C34 | N33 | C12 | 0.1° | 0.5° |
| C9 | C34 | N33 | H18 | 180.0° | 179.2° |
| C34 | C9 | C10 | H8 | 179.2° | 179.5° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C9 | C34 | N33 | 0.5° | 0.7° |
| C9 | C10 | C11 | H9 | 179.2° | 179.7° |
| C10 | C9 | C34 | H18 | 179.5° | 179.9° |
| C10 | C11 | C12 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 179.5° | 179.7° |
| C10 | C11 | C12 | N33 | 0.4° | 0.3° |
| C11 | C12 | C13 | N33 | 179.9° | 180.0° |
| C11 | C12 | C13 | N14 | 116.9° | 125.0° |
| C11 | C12 | N33 | C34 | 0.1° | 0.0° |
| C12 | C11 | C10 | H8 | 179.3° | 180.0° |
| C11 | C12 | C13 | H11 | 123.6° | 115.0° |
| C11 | C12 | C13 | H10 | 2.6° | 5.0° |
| C12 | C13 | N14 | H11 | 119.5° | 120.0° |
| C12 | C13 | N14 | H10 | 119.5° | 120.0° |
| C12 | C13 | N14 | N32 | 108.6° | 55.0° |
| C12 | C13 | N14 | C15 | 69.7° | 125.0° |
| C13 | C12 | N33 | C34 | 179.8° | 180.0° |
| C13 | C12 | C11 | H9 | 0.5° | 0.0° |
| C12 | C13 | H11 | H10 | 121.5° | 120.0° |
| N33 | C12 | C13 | N14 | 63.2° | 55.0° |
| N33 | C12 | C11 | H9 | 179.6° | 180.0° |
| C12 | N33 | C34 | H18 | 179.9° | 179.7° |
| N33 | C12 | C13 | H11 | 56.3° | 65.0° |
| N33 | C12 | C13 | H10 | 177.3° | 175.0° |
| C13 | N14 | N32 | C15 | 178.5° | 180.0° |
| C13 | N14 | C15 | C16 | 178.9° | 180.0° |
| C13 | N14 | N32 | O31 | 178.4° | 179.6° |
| C13 | N14 | C15 | H12 | 1.1° | 0.3° |
| N14 | C13 | H11 | H10 | 121.4° | 120.0° |
| N32 | N14 | C15 | C16 | 0.3° | 0.0° |
| N14 | N32 | O31 | C16 | 0.6° | 0.5° |
| N32 | N14 | C15 | H12 | 179.7° | 179.8° |
| N32 | N14 | C13 | H11 | 10.9° | 175.0° |
| N32 | N14 | C13 | H10 | 131.9° | 65.0° |
| N14 | C15 | C16 | H12 | 180.0° | 179.8° |
| N14 | C15 | C16 | N17 | 179.5° | 179.7° |
| N14 | C15 | C16 | O31 | 0.7° | 0.3° |
| C15 | N14 | N32 | O31 | 0.2° | 0.3° |
| C15 | N14 | C13 | H11 | 170.8° | 5.0° |
| C15 | N14 | C13 | H10 | 49.8° | 115.0° |
| C15 | C16 | N17 | O31 | 178.6° | 179.9° |
| C15 | C16 | N17 | C18 | 6.2° | 180.0° |
| C15 | C16 | O31 | N32 | 0.8° | 0.5° |
| C15 | C16 | N17 | H19 | 173.8° | 0.1° |
| C16 | N17 | C18 | H19 | 180.0° | 180.0° |
| C16 | N17 | C18 | O19 | 1.6° | 0.1° |
| C16 | N17 | C18 | N20 | 178.7° | 180.0° |
| N17 | C16 | O31 | N32 | 179.7° | 179.5° |
| N17 | C16 | C15 | H12 | 0.5° | 0.0° |
| O31 | C16 | N17 | C18 | 175.2° | 0.1° |
| O31 | C16 | C15 | H12 | 179.3° | 179.9° |
| O31 | C16 | N17 | H19 | 4.8° | 180.0° |
| N17 | C18 | O19 | N20 | 179.7° | 179.9° |
| N17 | C18 | N20 | C21 | 178.6° | 175.4° |
| N17 | C18 | N20 | H13 | 1.4° | 4.6° |
| O19 | C18 | N20 | C21 | 1.7° | 4.7° |
| O19 | C18 | N17 | H19 | 178.4° | 179.9° |
| O19 | C18 | N20 | H13 | 178.3° | 175.3° |
| C18 | N20 | C21 | H13 | 180.0° | 180.0° |
| C18 | N20 | C21 | C26 | 11.4° | 144.9° |
| C18 | N20 | C21 | C22 | 169.3° | 35.4° |
| N20 | C18 | N17 | H19 | 1.3° | 0.0° |
| N20 | C21 | C26 | C22 | 179.3° | 179.7° |
| N20 | C21 | C22 | C23 | 179.9° | 179.7° |
| N20 | C21 | C26 | C25 | 179.8° | 179.7° |
| N20 | C21 | C22 | H14 | 0.1° | 0.3° |
| N20 | C21 | C26 | H17 | 0.2° | 0.2° |
| C26 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.0° |
| C21 | C26 | C25 | H17 | 180.0° | 180.0° |
| C21 | C26 | C25 | C27 | 178.9° | 180.0° |
| C26 | C21 | N20 | H13 | 168.6° | 35.1° |
| C26 | C21 | C22 | H14 | 179.3° | 180.0° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C22 | C21 | C26 | C25 | 0.5° | 0.0° |
| C21 | C22 | C23 | H15 | 179.3° | 179.9° |
| C22 | C21 | N20 | H13 | 10.7° | 144.6° |
| C22 | C21 | C26 | H17 | 179.5° | 179.9° |
| C22 | C23 | C24 | H15 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H16 | 179.6° | 179.9° |
| C23 | C24 | C25 | H16 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | C27 | 179.0° | 180.0° |
| C24 | C23 | C22 | H14 | 179.3° | 179.9° |
| C24 | C25 | C26 | C27 | 179.0° | 180.0° |
| C24 | C25 | C27 | F28 | 157.5° | 0.0° |
| C24 | C25 | C27 | F29 | 39.0° | 120.0° |
| C24 | C25 | C27 | F30 | 81.8° | 120.0° |
| C25 | C24 | C23 | H15 | 179.7° | 180.0° |
| C24 | C25 | C26 | H17 | 179.9° | 180.0° |
| C26 | C25 | C27 | F28 | 23.5° | 180.0° |
| C26 | C25 | C27 | F29 | 141.9° | 60.0° |
| C26 | C25 | C27 | F30 | 97.2° | 59.9° |
| C26 | C25 | C24 | H16 | 179.9° | 179.9° |
| C25 | C27 | F28 | F29 | 121.3° | 120.0° |
| C25 | C27 | F28 | F30 | 123.2° | 120.1° |
| C25 | C27 | F29 | F30 | 122.8° | 120.0° |
| C27 | C25 | C24 | H16 | 1.1° | 0.0° |
| C27 | C25 | C26 | H17 | 1.1° | 0.1° |
| F28 | C27 | F29 | F30 | 114.8° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C7 | H5 | H6 | 120.0° | 120.0° |
| H9 | C11 | C10 | H8 | 0.8° | 0.4° |
| H15 | C23 | C24 | H16 | 0.4° | 0.0° |
| H15 | C23 | C22 | H14 | 0.7° | 0.0° |
