A1I71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.30Å | Aromatic |
| O1 | N5 | doub | 1.22Å | 1.22Å | |
| C15 | N5 | sing | 1.34Å | 1.46Å | |
| C15 | C11 | doub | 1.42Å | 1.43Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | O2 | sing | 1.22Å | 1.22Å | |
| C11 | N3 | sing | 1.38Å | 1.36Å | |
| N3 | C10 | sing | 1.39Å | 1.40Å | |
| C16 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | C19 | sing | 1.48Å | 27.59Å | |
| C19 | C1 | sing | 1.41Å | 0.00Å | Aromatic |
| C1 | N6 | doub | 1.31Å | 0.00Å | Aromatic |
| N6 | N1 | sing | 1.40Å | 0.00Å | Aromatic |
| N1 | C18 | sing | 1.35Å | 0.00Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 0.00Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 0.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 0.00Å | |
| C18 | H12 | sing | 1.08Å | 0.00Å | |
| C2 | H13 | sing | 1.09Å | 0.00Å | |
| C2 | H14 | sing | 1.09Å | 0.00Å | |
| C2 | H15 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 117.3° | 119.8° |
| C13 | C14 | C15 | 119.6° | 118.4° |
| C14 | C13 | H2 | 121.3° | 120.2° |
| C13 | C14 | H3 | 120.2° | 120.8° |
| C13 | C12 | N4 | 124.2° | 121.5° |
| C13 | C12 | H1 | 117.9° | 119.3° |
| C12 | C13 | H2 | 121.4° | 120.1° |
| C14 | C15 | N5 | 117.7° | 120.7° |
| C14 | C15 | C11 | 118.7° | 118.6° |
| C15 | C14 | H3 | 120.2° | 120.8° |
| C12 | N4 | C11 | 120.6° | 121.8° |
| N4 | C12 | H1 | 117.9° | 119.3° |
| O1 | N5 | C15 | 118.5° | 120.0° |
| O1 | N5 | O2 | 122.8° | 120.0° |
| N5 | C15 | C11 | 123.6° | 120.7° |
| C15 | N5 | O2 | 118.6° | 120.0° |
| C15 | C11 | N4 | 119.5° | 120.0° |
| C15 | C11 | N3 | 123.1° | 120.0° |
| N4 | C11 | N3 | 117.4° | 120.0° |
| N5 | O2 | H8 | 109.5° | 117.0° |
| C11 | N3 | C10 | 132.8° | 120.0° |
| C11 | N3 | H10 | 113.6° | 120.1° |
| N3 | C10 | C16 | 122.5° | 119.2° |
| N3 | C10 | N2 | 116.2° | 119.3° |
| C10 | N3 | H10 | 113.6° | 119.9° |
| C10 | C16 | C17 | 120.2° | 118.5° |
| C16 | C10 | N2 | 121.3° | 121.5° |
| C10 | C16 | H4 | 119.9° | 120.8° |
| C16 | C17 | C4 | 123.3° | 122.1° |
| C16 | C17 | C8 | 117.0° | 118.4° |
| C17 | C16 | H4 | 119.9° | 120.7° |
| C10 | N2 | C9 | 120.1° | 122.7° |
| C17 | C4 | C5 | 118.8° | 119.2° |
| C4 | C17 | C8 | 119.8° | 119.5° |
| C17 | C4 | C19 | 56.1° | 120.4° |
| C4 | C5 | C6 | 120.9° | 120.7° |
| C4 | C5 | H6 | 119.5° | 119.7° |
| C5 | C4 | C19 | 156.4° | 120.4° |
| C17 | C8 | C9 | 118.3° | 118.7° |
| C17 | C8 | C7 | 119.3° | 119.5° |
| N2 | C9 | C8 | 123.1° | 120.2° |
| N2 | C9 | H9 | 118.4° | 119.9° |
| C5 | C6 | C7 | 121.0° | 121.3° |
| C6 | C5 | H6 | 119.6° | 119.6° |
| C5 | C6 | H7 | 119.5° | 119.3° |
| C9 | C8 | C7 | 122.4° | 121.8° |
| C8 | C9 | H9 | 118.5° | 119.9° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H5 | 119.9° | 120.1° |
| C7 | C6 | H7 | 119.5° | 119.4° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C4 | C19 | C1 | 90.0° | 126.2° |
| C4 | C19 | C18 | 90.0° | 126.2° |
| C19 | C1 | N6 | 90.0° | 108.1° |
| C1 | C19 | C18 | 90.0° | 107.5° |
| C19 | C1 | H11 | 90.0° | 126.0° |
| C1 | N6 | N1 | 90.0° | 108.6° |
| N6 | C1 | H11 | 90.0° | 125.9° |
| N6 | N1 | C18 | 90.0° | 108.2° |
| N6 | N1 | C2 | 90.0° | 125.9° |
| N1 | C18 | C19 | 90.0° | 107.6° |
| C18 | N1 | C2 | 90.0° | 125.9° |
| N1 | C18 | H12 | 90.0° | 126.2° |
| C19 | C18 | H12 | 90.0° | 126.2° |
| N1 | C2 | H13 | 90.0° | 109.5° |
| N1 | C2 | H14 | 90.0° | 109.5° |
| N1 | C2 | H15 | 90.0° | 109.5° |
| H13 | C2 | H14 | 90.0° | 109.4° |
| H13 | C2 | H15 | 90.0° | 109.5° |
| H14 | C2 | H15 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 179.8° |
| C14 | C13 | C12 | N4 | 1.1° | 0.3° |
| C13 | C14 | C15 | N5 | 179.6° | 180.0° |
| C13 | C14 | C15 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H1 | 178.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C12 | N4 | H1 | 180.0° | 179.9° |
| C13 | C12 | N4 | C11 | 1.5° | 0.1° |
| C12 | C13 | C14 | H3 | 179.5° | 180.0° |
| C14 | C15 | N5 | O1 | 6.3° | 147.5° |
| C14 | C15 | N5 | C11 | 179.3° | 180.0° |
| C14 | C15 | C11 | N4 | 0.6° | 0.2° |
| C14 | C15 | N5 | O2 | 172.5° | 32.5° |
| C14 | C15 | C11 | N3 | 179.4° | 180.0° |
| C15 | C14 | C13 | H2 | 179.5° | 180.0° |
| C12 | N4 | C11 | C15 | 1.2° | 0.1° |
| C12 | N4 | C11 | N3 | 180.0° | 179.9° |
| N4 | C12 | C13 | H2 | 178.9° | 180.0° |
| O1 | N5 | C15 | O2 | 178.8° | 180.0° |
| O1 | N5 | C15 | C11 | 174.4° | 32.6° |
| O1 | N5 | O2 | H8 | 0.0° | 0.0° |
| N5 | C15 | C11 | N4 | 179.9° | 179.8° |
| N5 | C15 | C11 | N3 | 1.4° | 0.0° |
| N5 | C15 | C14 | H3 | 0.4° | 0.2° |
| C15 | N5 | O2 | H8 | 178.8° | 180.0° |
| C15 | C11 | N4 | N3 | 178.8° | 179.8° |
| C11 | C15 | N5 | O2 | 6.8° | 147.4° |
| C15 | C11 | N3 | C10 | 176.0° | 175.3° |
| C11 | C15 | C14 | H3 | 179.7° | 179.8° |
| C15 | C11 | N3 | H10 | 3.9° | 4.7° |
| N4 | C11 | N3 | C10 | 5.2° | 4.9° |
| C11 | N4 | C12 | H1 | 178.5° | 180.0° |
| N4 | C11 | N3 | H10 | 174.8° | 175.1° |
| C11 | N3 | C10 | H10 | 180.0° | 180.0° |
| C11 | N3 | C10 | C16 | 24.3° | 22.4° |
| C11 | N3 | C10 | N2 | 158.1° | 157.4° |
| N3 | C10 | C16 | N2 | 177.5° | 179.8° |
| N3 | C10 | C16 | C17 | 179.8° | 179.7° |
| N3 | C10 | N2 | C9 | 179.7° | 179.7° |
| N3 | C10 | C16 | H4 | 0.3° | 0.3° |
| C10 | C16 | C17 | H4 | 180.0° | 180.0° |
| C10 | C16 | C17 | C4 | 179.1° | 179.9° |
| C10 | C16 | C17 | C8 | 1.4° | 0.0° |
| C16 | C10 | N2 | C9 | 2.0° | 0.1° |
| C16 | C10 | N3 | H10 | 155.7° | 157.6° |
| C17 | C16 | C10 | N2 | 2.2° | 0.0° |
| C16 | C17 | C4 | C8 | 179.6° | 180.0° |
| C16 | C17 | C4 | C5 | 179.5° | 180.0° |
| C16 | C17 | C8 | C9 | 0.4° | 0.0° |
| C16 | C17 | C8 | C7 | 179.5° | 180.0° |
| C16 | C17 | C4 | C19 | 27.6° | 0.1° |
| C10 | N2 | C9 | C8 | 1.0° | 0.1° |
| N2 | C10 | C16 | H4 | 177.8° | 180.0° |
| C10 | N2 | C9 | H9 | 179.0° | 180.0° |
| N2 | C10 | N3 | H10 | 21.9° | 22.6° |
| C17 | C4 | C5 | C19 | 70.6° | 180.0° |
| C17 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C17 | C8 | C9 | 179.9° | 179.9° |
| C4 | C17 | C8 | C7 | 0.0° | 0.0° |
| C4 | C17 | C16 | H4 | 0.9° | 0.1° |
| C17 | C4 | C5 | H6 | 179.9° | 179.9° |
| C17 | C4 | C19 | C1 | 90.0° | 50.0° |
| C17 | C4 | C19 | C18 | 90.0° | 129.7° |
| C5 | C4 | C17 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C19 | C1 | 90.0° | 130.0° |
| C5 | C4 | C19 | C18 | 90.0° | 50.3° |
| C17 | C8 | C9 | N2 | 0.2° | 0.1° |
| C17 | C8 | C9 | C7 | 179.9° | 180.0° |
| C17 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C17 | C16 | H4 | 178.7° | 180.0° |
| C17 | C8 | C9 | H9 | 179.8° | 179.9° |
| C8 | C17 | C4 | C19 | 152.8° | 180.0° |
| C17 | C8 | C7 | H5 | 180.0° | 180.0° |
| N2 | C9 | C8 | H9 | 180.0° | 179.9° |
| N2 | C9 | C8 | C7 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C19 | 70.5° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.9° | 179.9° |
| C9 | C8 | C7 | H5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 0.3° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| H1 | C12 | C13 | H2 | 1.1° | 0.0° |
| H2 | C13 | C14 | H3 | 0.5° | 0.2° |
| H6 | C5 | C6 | H7 | 0.0° | 0.0° |
| H6 | C5 | C4 | C19 | 109.4° | 0.0° |
| H7 | C6 | C7 | H5 | 0.1° | 0.1° |
| C4 | C19 | C1 | C18 | 90.0° | 179.8° |
| C4 | C19 | C1 | N6 | 90.0° | 180.0° |
| C4 | C19 | C18 | N1 | 90.0° | 179.9° |
| C4 | C19 | C1 | H11 | 90.0° | 0.0° |
| C4 | C19 | C18 | H12 | 90.0° | 0.3° |
| C19 | C1 | N6 | H11 | 90.0° | 180.0° |
| C19 | C1 | N6 | N1 | 90.0° | 0.0° |
| C1 | C19 | C18 | N1 | 90.0° | 0.4° |
| C1 | C19 | C18 | H12 | 90.0° | 180.0° |
| C1 | N6 | N1 | C18 | 90.0° | 0.3° |
| N6 | C1 | C19 | C18 | 90.0° | 0.2° |
| C1 | N6 | N1 | C2 | 90.0° | 179.9° |
| N6 | N1 | C18 | C2 | 90.0° | 179.8° |
| N6 | N1 | C18 | C19 | 90.0° | 0.4° |
| N1 | N6 | C1 | H11 | 90.0° | 180.0° |
| N6 | N1 | C18 | H12 | 90.0° | 180.0° |
| N6 | N1 | C2 | H13 | 90.0° | 90.1° |
| N6 | N1 | C2 | H14 | 90.0° | 150.0° |
| N6 | N1 | C2 | H15 | 90.0° | 29.9° |
| N1 | C18 | C19 | H12 | 90.0° | 179.6° |
| C18 | N1 | C2 | H13 | 90.0° | 89.7° |
| C18 | N1 | C2 | H14 | 90.0° | 30.2° |
| C18 | N1 | C2 | H15 | 90.0° | 150.3° |
| C19 | C18 | N1 | C2 | 90.0° | 179.8° |
| C18 | C19 | C1 | H11 | 90.0° | 179.8° |
| C2 | N1 | C18 | H12 | 90.0° | 0.2° |
| N1 | C2 | H13 | H14 | 90.0° | 120.0° |
| N1 | C2 | H13 | H15 | 90.0° | 120.0° |
| N1 | C2 | H14 | H15 | 90.0° | 120.1° |
| H13 | C2 | H14 | H15 | 90.0° | 120.0° |
