A1A5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.46Å | |
| C16 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| C5 | O1 | sing | 1.36Å | 1.39Å | |
| C14 | C6 | sing | 1.53Å | 1.50Å | |
| O1 | C6 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.51Å | 1.58Å | |
| C7 | N1 | sing | 1.35Å | 1.41Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| N1 | C8 | sing | 1.39Å | 1.42Å | |
| C8 | N4 | sing | 1.35Å | 1.43Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.46Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N4 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | N3 | doub | 1.30Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C17 | 132.5° | 120.0° |
| C1 | C2 | C3 | 109.3° | 120.0° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C17 | C2 | C3 | 118.2° | 120.0° |
| C2 | C17 | C16 | 115.9° | 120.3° |
| C2 | C17 | H20 | 122.0° | 119.8° |
| C2 | C3 | C4 | 124.2° | 119.9° |
| C2 | C3 | H5 | 117.9° | 120.1° |
| C17 | C16 | C15 | 115.5° | 118.8° |
| C17 | C16 | C5 | 127.5° | 119.8° |
| C16 | C17 | H20 | 122.1° | 119.8° |
| C3 | C4 | C5 | 118.0° | 120.2° |
| C4 | C3 | H5 | 117.9° | 120.0° |
| C3 | C4 | H6 | 121.0° | 119.9° |
| C15 | C16 | C5 | 117.0° | 121.4° |
| C16 | C15 | C14 | 115.2° | 109.7° |
| C16 | C15 | H18 | 108.0° | 109.4° |
| C16 | C15 | H19 | 108.0° | 109.4° |
| C16 | C5 | C4 | 116.2° | 119.7° |
| C16 | C5 | O1 | 127.5° | 121.8° |
| C4 | C5 | O1 | 116.3° | 118.5° |
| C5 | C4 | H6 | 121.0° | 119.9° |
| C15 | C14 | C6 | 119.6° | 108.3° |
| C15 | C14 | H17 | 106.9° | 109.7° |
| C15 | C14 | H16 | 106.9° | 109.8° |
| C14 | C15 | H18 | 108.0° | 109.4° |
| C14 | C15 | H19 | 108.0° | 109.4° |
| C5 | O1 | C6 | 117.6° | 117.9° |
| C14 | C6 | O1 | 111.9° | 108.4° |
| C14 | C6 | C7 | 107.3° | 109.7° |
| C14 | C6 | H1 | 107.3° | 109.7° |
| C6 | C14 | H17 | 106.9° | 109.6° |
| C6 | C14 | H16 | 106.9° | 109.7° |
| O1 | C6 | C7 | 114.7° | 109.7° |
| O1 | C6 | H1 | 108.7° | 109.6° |
| C6 | C7 | N1 | 124.9° | 120.0° |
| C6 | C7 | O2 | 116.0° | 120.0° |
| C7 | C6 | H1 | 106.5° | 109.7° |
| N1 | C7 | O2 | 119.1° | 120.0° |
| C7 | N1 | C8 | 125.0° | 120.0° |
| C7 | N1 | H7 | 117.5° | 120.0° |
| N1 | C8 | N4 | 125.1° | 126.6° |
| N1 | C8 | N2 | 131.0° | 126.6° |
| C8 | N1 | H7 | 117.5° | 120.0° |
| N4 | C8 | N2 | 104.0° | 106.8° |
| C8 | N4 | C13 | 126.1° | 129.1° |
| C8 | N4 | C9 | 110.3° | 106.1° |
| C8 | N2 | N3 | 109.9° | 109.9° |
| N4 | C13 | C12 | 114.2° | 108.7° |
| C13 | N4 | C9 | 123.6° | 124.7° |
| N4 | C13 | H14 | 108.3° | 109.6° |
| N4 | C13 | H15 | 108.3° | 109.6° |
| C13 | C12 | C11 | 119.8° | 109.6° |
| C13 | C12 | H12 | 106.8° | 109.4° |
| C13 | C12 | H13 | 106.8° | 109.4° |
| C12 | C13 | H14 | 108.3° | 109.6° |
| C12 | C13 | H15 | 108.3° | 109.6° |
| N4 | C9 | N3 | 104.7° | 107.4° |
| N4 | C9 | C10 | 122.4° | 124.0° |
| N2 | N3 | C9 | 111.1° | 109.8° |
| C12 | C11 | C10 | 116.0° | 109.4° |
| C11 | C12 | H12 | 106.8° | 109.4° |
| C11 | C12 | H13 | 106.8° | 109.4° |
| C12 | C11 | H10 | 107.8° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| N3 | C9 | C10 | 133.0° | 128.7° |
| C9 | C10 | C11 | 116.0° | 108.1° |
| C9 | C10 | H8 | 107.8° | 109.7° |
| C9 | C10 | H9 | 107.8° | 109.8° |
| C11 | C10 | H8 | 107.8° | 109.7° |
| C11 | C10 | H9 | 107.8° | 109.8° |
| C10 | C11 | H10 | 107.8° | 109.5° |
| C10 | C11 | H11 | 107.8° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.4° | 109.7° |
| H4 | C1 | H2 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.7° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.7° |
| H18 | C15 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C17 | C3 | 180.0° | 180.0° |
| C1 | C2 | C17 | C16 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 180.0° | 179.9° |
| C1 | C2 | C3 | H5 | 0.0° | 0.2° |
| C1 | C2 | C17 | H20 | 0.0° | 0.3° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C17 | C16 | H20 | 180.0° | 179.2° |
| C17 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C17 | C16 | C15 | 179.9° | 179.0° |
| C2 | C17 | C16 | C5 | 0.0° | 0.9° |
| C17 | C2 | C3 | H5 | 180.0° | 179.8° |
| C17 | C2 | C1 | H4 | 90.0° | 90.0° |
| C17 | C2 | C1 | H2 | 150.0° | 150.0° |
| C17 | C2 | C1 | H3 | 30.0° | 29.9° |
| C3 | C2 | C17 | C16 | 0.0° | 0.5° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C17 | H20 | 180.0° | 179.6° |
| C3 | C2 | C1 | H4 | 90.0° | 90.0° |
| C3 | C2 | C1 | H2 | 30.0° | 30.0° |
| C3 | C2 | C1 | H3 | 150.0° | 150.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C17 | C16 | C15 | C5 | 179.9° | 179.9° |
| C17 | C16 | C5 | C4 | 0.0° | 0.8° |
| C17 | C16 | C15 | C14 | 176.7° | 162.3° |
| C17 | C16 | C5 | O1 | 180.0° | 179.5° |
| C17 | C16 | C15 | H18 | 62.4° | 42.2° |
| C17 | C16 | C15 | H19 | 55.9° | 77.7° |
| C3 | C4 | C5 | C16 | 0.0° | 0.2° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 180.0° | 179.9° |
| C15 | C16 | C5 | C4 | 179.9° | 179.1° |
| C16 | C15 | C14 | H18 | 120.8° | 120.1° |
| C16 | C15 | C14 | H19 | 120.8° | 120.0° |
| C15 | C16 | C5 | O1 | 0.2° | 0.6° |
| C16 | C15 | C14 | C6 | 23.1° | 48.1° |
| C16 | C15 | C14 | H17 | 144.5° | 71.5° |
| C16 | C15 | C14 | H16 | 98.4° | 167.9° |
| C15 | C16 | C17 | H20 | 0.1° | 0.2° |
| C16 | C15 | H18 | H19 | 117.3° | 119.9° |
| C16 | C5 | C4 | O1 | 179.9° | 179.7° |
| C5 | C16 | C15 | C14 | 3.4° | 17.9° |
| C16 | C5 | O1 | C6 | 17.3° | 17.4° |
| C5 | C16 | C17 | H20 | 180.0° | 179.9° |
| C5 | C16 | C15 | H18 | 117.5° | 137.9° |
| C5 | C16 | C15 | H19 | 124.2° | 102.2° |
| C16 | C5 | C4 | H6 | 180.0° | 179.9° |
| C4 | C5 | O1 | C6 | 162.8° | 162.4° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C15 | C14 | C6 | H17 | 121.5° | 119.7° |
| C15 | C14 | C6 | H16 | 121.4° | 119.8° |
| C15 | C14 | C6 | O1 | 38.5° | 64.6° |
| C15 | C14 | C6 | C7 | 165.2° | 175.6° |
| C15 | C14 | C6 | H1 | 80.7° | 55.0° |
| C15 | C14 | H17 | H16 | 115.4° | 120.7° |
| C14 | C15 | H18 | H19 | 117.4° | 119.9° |
| C5 | O1 | C6 | C14 | 34.1° | 49.2° |
| C5 | O1 | C6 | C7 | 156.7° | 169.0° |
| C5 | O1 | C6 | H1 | 84.2° | 70.5° |
| O1 | C5 | C4 | H6 | 0.1° | 0.2° |
| C14 | C6 | O1 | C7 | 122.6° | 119.8° |
| C14 | C6 | O1 | H1 | 118.4° | 119.7° |
| C14 | C6 | C7 | H1 | 114.7° | 120.6° |
| C14 | C6 | C7 | N1 | 14.2° | 65.6° |
| C14 | C6 | C7 | O2 | 165.5° | 114.5° |
| C6 | C14 | H17 | H16 | 115.4° | 120.5° |
| C6 | C14 | C15 | H18 | 97.8° | 168.2° |
| C6 | C14 | C15 | H19 | 143.9° | 71.9° |
| O1 | C6 | C7 | H1 | 120.3° | 120.5° |
| O1 | C6 | C7 | N1 | 110.9° | 175.5° |
| O1 | C6 | C7 | O2 | 69.4° | 4.5° |
| O1 | C6 | C14 | H17 | 160.0° | 55.0° |
| O1 | C6 | C14 | H16 | 82.9° | 175.6° |
| C6 | C7 | N1 | O2 | 179.7° | 180.0° |
| C6 | C7 | N1 | C8 | 179.5° | 180.0° |
| C7 | C6 | C14 | H17 | 73.3° | 64.7° |
| C7 | C6 | C14 | H16 | 43.8° | 55.8° |
| C6 | C7 | N1 | H7 | 0.5° | 0.1° |
| C7 | N1 | C8 | H7 | 180.0° | 179.9° |
| C7 | N1 | C8 | N4 | 62.2° | 180.0° |
| C7 | N1 | C8 | N2 | 116.2° | 0.1° |
| N1 | C7 | C6 | H1 | 128.9° | 55.0° |
| O2 | C7 | N1 | C8 | 0.2° | 0.0° |
| O2 | C7 | C6 | H1 | 50.8° | 125.0° |
| O2 | C7 | N1 | H7 | 179.8° | 179.9° |
| N1 | C8 | N4 | N2 | 178.8° | 180.0° |
| N1 | C8 | N4 | C13 | 0.5° | 0.2° |
| N1 | C8 | N4 | C9 | 179.3° | 179.9° |
| N1 | C8 | N2 | N3 | 179.8° | 180.0° |
| C8 | N4 | C13 | C9 | 179.8° | 179.9° |
| C8 | N4 | C13 | C12 | 158.5° | 162.9° |
| N4 | C8 | N2 | N3 | 1.2° | 0.0° |
| C8 | N4 | C9 | N3 | 0.3° | 0.1° |
| C8 | N4 | C9 | C10 | 179.9° | 179.9° |
| C8 | N4 | C13 | H14 | 80.8° | 43.1° |
| C8 | N4 | C13 | H15 | 37.8° | 77.3° |
| N4 | C8 | N1 | H7 | 117.8° | 0.1° |
| N2 | C8 | N4 | C13 | 179.3° | 179.8° |
| N2 | C8 | N4 | C9 | 0.5° | 0.1° |
| C8 | N2 | N3 | C9 | 1.4° | 0.1° |
| N2 | C8 | N1 | H7 | 63.8° | 179.9° |
| N4 | C13 | C12 | H14 | 120.7° | 119.8° |
| N4 | C13 | C12 | H15 | 120.7° | 119.8° |
| N4 | C13 | C12 | C11 | 33.9° | 50.4° |
| C13 | N4 | C9 | N3 | 179.9° | 179.8° |
| C13 | N4 | C9 | C10 | 0.2° | 0.2° |
| N4 | C13 | C12 | H12 | 155.4° | 69.7° |
| N4 | C13 | C12 | H13 | 87.6° | 170.4° |
| N4 | C13 | H14 | H15 | 117.9° | 120.4° |
| C12 | C13 | N4 | C9 | 21.3° | 17.0° |
| C13 | C12 | C11 | H12 | 121.5° | 120.0° |
| C13 | C12 | C11 | H13 | 121.5° | 120.0° |
| C13 | C12 | C11 | C10 | 24.7° | 69.7° |
| C13 | C12 | H12 | H13 | 115.3° | 119.9° |
| C13 | C12 | C11 | H10 | 96.2° | 50.3° |
| C13 | C12 | C11 | H11 | 145.7° | 170.3° |
| C12 | C13 | H14 | H15 | 117.8° | 120.4° |
| N4 | C9 | N3 | N2 | 1.0° | 0.1° |
| N4 | C9 | N3 | C10 | 179.6° | 180.0° |
| N4 | C9 | C10 | C11 | 9.9° | 15.9° |
| N4 | C9 | C10 | H8 | 130.9° | 103.7° |
| N4 | C9 | C10 | H9 | 111.0° | 135.6° |
| C9 | N4 | C13 | H14 | 99.4° | 136.8° |
| C9 | N4 | C13 | H15 | 142.0° | 102.8° |
| N2 | N3 | C9 | C10 | 179.4° | 179.9° |
| C12 | C11 | C10 | C9 | 2.8° | 48.9° |
| C12 | C11 | C10 | H10 | 121.0° | 120.0° |
| C12 | C11 | C10 | H11 | 120.9° | 120.0° |
| C11 | C12 | H12 | H13 | 115.3° | 120.0° |
| C12 | C11 | C10 | H8 | 118.2° | 70.8° |
| C12 | C11 | C10 | H9 | 123.7° | 168.6° |
| C12 | C11 | H10 | H11 | 117.0° | 120.0° |
| C11 | C12 | C13 | H14 | 86.8° | 170.1° |
| C11 | C12 | C13 | H15 | 154.6° | 69.4° |
| N3 | C9 | C10 | C11 | 170.5° | 164.1° |
| N3 | C9 | C10 | H8 | 49.5° | 76.3° |
| N3 | C9 | C10 | H9 | 68.6° | 44.4° |
| C9 | C10 | C11 | H8 | 121.0° | 119.6° |
| C9 | C10 | C11 | H9 | 121.0° | 119.7° |
| C9 | C10 | H8 | H9 | 117.0° | 120.7° |
| C9 | C10 | C11 | H10 | 118.2° | 71.1° |
| C9 | C10 | C11 | H11 | 123.7° | 168.9° |
| C10 | C11 | C12 | H12 | 146.2° | 50.3° |
| C10 | C11 | C12 | H13 | 96.7° | 170.3° |
| C11 | C10 | H8 | H9 | 117.0° | 120.7° |
| C10 | C11 | H10 | H11 | 117.0° | 120.0° |
| H5 | C3 | C4 | H6 | 0.0° | 0.0° |
| H1 | C6 | C14 | H17 | 40.8° | 174.7° |
| H1 | C6 | C14 | H16 | 157.9° | 64.7° |
| H12 | C12 | C11 | H10 | 25.2° | 170.3° |
| H12 | C12 | C11 | H11 | 92.9° | 69.7° |
| H12 | C12 | C13 | H14 | 34.7° | 50.1° |
| H12 | C12 | C13 | H15 | 83.9° | 170.6° |
| H13 | C12 | C11 | H10 | 142.3° | 69.7° |
| H13 | C12 | C11 | H11 | 24.2° | 50.3° |
| H13 | C12 | C13 | H14 | 151.8° | 69.8° |
| H13 | C12 | C13 | H15 | 33.2° | 50.6° |
| H17 | C14 | C15 | H18 | 23.7° | 48.6° |
| H17 | C14 | C15 | H19 | 94.6° | 168.5° |
| H16 | C14 | C15 | H18 | 140.8° | 72.0° |
| H16 | C14 | C15 | H19 | 22.5° | 47.9° |
| H4 | C1 | H2 | H3 | 120.0° | 120.0° |
| H8 | C10 | C11 | H10 | 120.8° | 169.3° |
| H8 | C10 | C11 | H11 | 2.7° | 49.3° |
| H9 | C10 | C11 | H10 | 2.8° | 48.6° |
| H9 | C10 | C11 | H11 | 115.4° | 71.4° |
