FKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C13 | sing | 1.53Å | 1.54Å | |
| N3 | C13 | sing | 1.46Å | 1.49Å | |
| N3 | C14 | sing | 1.38Å | 1.34Å | |
| N4 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C15 | sing | 1.37Å | 1.31Å | |
| C15 | N5 | sing | 1.36Å | 1.31Å | Aromatic |
| N6 | C16 | sing | 1.34Å | 1.33Å | Aromatic |
| N5 | C16 | sing | 1.37Å | 1.33Å | Aromatic |
| N5 | N7 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| N8 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C5 | sing | 1.47Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | N2 | trip | 1.14Å | 1.09Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 111.8° | 109.5° |
| C10 | C11 | C12 | 107.1° | 109.4° |
| C10 | C11 | H12 | 110.1° | 109.5° |
| C10 | C11 | H13 | 110.1° | 109.5° |
| C11 | C10 | H14 | 108.9° | 109.5° |
| C11 | C10 | H15 | 108.9° | 109.4° |
| C10 | C9 | C8 | 112.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.5° |
| C9 | C10 | H15 | 108.8° | 109.5° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C10 | C9 | H17 | 108.6° | 109.5° |
| C11 | C12 | C13 | 106.5° | 109.5° |
| C11 | C12 | H10 | 110.2° | 109.5° |
| C11 | C12 | H11 | 110.2° | 109.4° |
| C12 | C11 | H12 | 110.1° | 109.5° |
| C12 | C11 | H13 | 110.1° | 109.5° |
| C12 | C13 | C8 | 109.5° | 109.4° |
| C12 | C13 | N3 | 112.7° | 109.5° |
| C12 | C13 | H9 | 107.4° | 109.5° |
| C13 | C12 | H10 | 110.2° | 109.5° |
| C13 | C12 | H11 | 110.2° | 109.5° |
| C9 | C8 | C13 | 118.9° | 109.5° |
| C8 | C9 | H16 | 108.6° | 109.4° |
| C8 | C9 | H17 | 108.6° | 109.5° |
| C9 | C8 | H18 | 107.1° | 109.5° |
| C9 | C8 | H19 | 107.1° | 109.5° |
| C8 | C13 | N3 | 112.0° | 109.5° |
| C8 | C13 | H9 | 107.3° | 109.4° |
| C13 | C8 | H18 | 107.1° | 109.5° |
| C13 | C8 | H19 | 107.1° | 109.4° |
| C13 | N3 | C14 | 121.5° | 120.0° |
| C13 | N3 | H8 | 106.4° | 120.0° |
| N3 | C13 | H9 | 107.8° | 109.5° |
| N3 | C14 | N4 | 121.2° | 119.4° |
| N3 | C14 | N6 | 119.1° | 119.4° |
| C14 | N3 | H8 | 106.4° | 120.0° |
| C14 | N4 | C15 | 119.9° | 120.7° |
| N4 | C14 | N6 | 119.7° | 121.1° |
| N4 | C15 | N9 | 123.0° | 120.3° |
| N4 | C15 | N5 | 118.1° | 119.3° |
| C14 | N6 | C16 | 120.8° | 120.1° |
| N9 | C15 | N5 | 118.8° | 120.3° |
| C15 | N9 | H6 | 109.5° | 120.0° |
| C15 | N9 | H7 | 109.5° | 120.0° |
| C15 | N5 | C16 | 123.9° | 119.5° |
| C15 | N5 | N7 | 127.8° | 134.2° |
| N6 | C16 | N5 | 117.6° | 119.2° |
| N6 | C16 | N8 | 133.4° | 133.6° |
| C16 | N5 | N7 | 108.3° | 106.3° |
| N5 | C16 | N8 | 109.0° | 107.3° |
| N5 | N7 | C1 | 105.9° | 107.1° |
| C16 | N8 | C1 | 106.0° | 109.7° |
| N7 | C1 | N8 | 110.8° | 109.6° |
| N7 | C1 | C2 | 124.4° | 125.2° |
| N8 | C1 | C2 | 124.8° | 125.2° |
| C1 | C2 | C3 | 107.1° | 109.5° |
| C1 | C2 | H1 | 110.1° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | C5 | 110.7° | 109.5° |
| C2 | C3 | C4 | 110.9° | 109.5° |
| C3 | C2 | H1 | 110.1° | 109.5° |
| C3 | C2 | H2 | 110.0° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C5 | C3 | C4 | 105.0° | 109.4° |
| C3 | C5 | N2 | 174.3° | 179.9° |
| C5 | C3 | H3 | 110.8° | 109.5° |
| C3 | C4 | O1 | 120.2° | 120.0° |
| C3 | C4 | N1 | 113.5° | 120.0° |
| C4 | C3 | H3 | 109.8° | 109.5° |
| O1 | C4 | N1 | 126.1° | 120.0° |
| C4 | N1 | H4 | 120.0° | 120.0° |
| C4 | N1 | H5 | 120.0° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H4 | N1 | H5 | 120.0° | 120.0° |
| H6 | N9 | H7 | 109.5° | 120.0° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H14 | 120.4° | 120.0° |
| C11 | C10 | C9 | H15 | 120.3° | 119.9° |
| C10 | C11 | C12 | H12 | 119.6° | 120.0° |
| C10 | C11 | C12 | H13 | 119.6° | 120.0° |
| C10 | C11 | C12 | C13 | 75.6° | 60.0° |
| C11 | C10 | C9 | C8 | 39.0° | 60.0° |
| C10 | C11 | C12 | H10 | 164.9° | 60.0° |
| C10 | C11 | C12 | H11 | 44.0° | 180.0° |
| C10 | C11 | H12 | H13 | 121.1° | 120.0° |
| C11 | C10 | H14 | H15 | 118.9° | 120.0° |
| C11 | C10 | C9 | H16 | 159.5° | 180.0° |
| C11 | C10 | C9 | H17 | 81.5° | 60.0° |
| C9 | C10 | C11 | C12 | 64.5° | 60.0° |
| C10 | C9 | C8 | H16 | 120.5° | 120.0° |
| C10 | C9 | C8 | H17 | 120.5° | 120.0° |
| C10 | C9 | C8 | C13 | 27.3° | 60.0° |
| C9 | C10 | C11 | H12 | 55.1° | 180.0° |
| C9 | C10 | C11 | H13 | 175.9° | 60.0° |
| C9 | C10 | H14 | H15 | 118.9° | 120.0° |
| C10 | C9 | H16 | H17 | 118.5° | 120.1° |
| C10 | C9 | C8 | H18 | 94.0° | 180.0° |
| C10 | C9 | C8 | H19 | 148.6° | 60.0° |
| C11 | C12 | C13 | H10 | 119.5° | 120.0° |
| C11 | C12 | C13 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | C8 | 60.8° | 60.0° |
| C11 | C12 | C13 | N3 | 173.9° | 180.0° |
| C11 | C12 | C13 | H9 | 55.4° | 59.9° |
| C11 | C12 | H10 | H11 | 121.4° | 120.0° |
| C12 | C11 | H12 | H13 | 121.1° | 120.0° |
| C12 | C11 | C10 | H14 | 55.9° | 60.0° |
| C12 | C11 | C10 | H15 | 175.2° | 180.0° |
| C12 | C13 | C8 | C9 | 38.0° | 60.0° |
| C12 | C13 | C8 | N3 | 125.7° | 120.0° |
| C12 | C13 | C8 | H9 | 116.2° | 120.0° |
| C12 | C13 | N3 | H9 | 118.3° | 120.0° |
| C12 | C13 | N3 | C14 | 96.2° | 155.0° |
| C12 | C13 | N3 | H8 | 25.4° | 25.0° |
| C13 | C12 | H10 | H11 | 121.4° | 120.0° |
| C13 | C12 | C11 | H12 | 44.0° | 180.0° |
| C13 | C12 | C11 | H13 | 164.8° | 59.9° |
| C12 | C13 | C8 | H18 | 83.3° | 180.0° |
| C12 | C13 | C8 | H19 | 159.4° | 60.0° |
| C9 | C8 | C13 | H18 | 121.3° | 120.0° |
| C9 | C8 | C13 | H19 | 121.3° | 120.0° |
| C9 | C8 | C13 | N3 | 163.7° | 180.0° |
| C9 | C8 | C13 | H9 | 78.2° | 60.0° |
| C8 | C9 | C10 | H14 | 81.4° | 60.0° |
| C8 | C9 | C10 | H15 | 159.3° | 180.0° |
| C8 | C9 | H16 | H17 | 118.5° | 120.0° |
| C9 | C8 | H18 | H19 | 115.7° | 120.0° |
| C8 | C13 | N3 | H9 | 117.8° | 120.0° |
| C8 | C13 | N3 | C14 | 139.8° | 85.0° |
| C8 | C13 | N3 | H8 | 98.5° | 95.0° |
| C8 | C13 | C12 | H10 | 179.7° | 60.0° |
| C8 | C13 | C12 | H11 | 58.8° | 180.0° |
| C13 | C8 | C9 | H16 | 147.8° | 180.0° |
| C13 | C8 | C9 | H17 | 93.2° | 60.1° |
| C13 | C8 | H18 | H19 | 115.7° | 119.9° |
| C13 | N3 | C14 | H8 | 121.7° | 180.0° |
| C13 | N3 | C14 | N4 | 179.1° | 0.0° |
| C13 | N3 | C14 | N6 | 0.6° | 179.8° |
| N3 | C13 | C12 | H10 | 54.4° | 60.0° |
| N3 | C13 | C12 | H11 | 66.6° | 60.0° |
| N3 | C13 | C8 | H18 | 42.4° | 60.0° |
| N3 | C13 | C8 | H19 | 74.9° | 60.0° |
| N3 | C14 | N4 | N6 | 179.8° | 179.8° |
| N3 | C14 | N4 | C15 | 179.8° | 180.0° |
| N3 | C14 | N6 | C16 | 179.9° | 179.9° |
| C14 | N3 | C13 | H9 | 22.0° | 35.0° |
| C14 | N4 | C15 | N9 | 179.4° | 179.8° |
| C14 | N4 | C15 | N5 | 0.7° | 0.2° |
| N4 | C14 | N6 | C16 | 0.3° | 0.0° |
| N4 | C14 | N3 | H8 | 57.4° | 180.0° |
| C15 | N4 | C14 | N6 | 0.1° | 0.2° |
| N4 | C15 | N9 | N5 | 180.0° | 180.0° |
| N4 | C15 | N5 | C16 | 1.2° | 0.0° |
| N4 | C15 | N5 | N7 | 179.3° | 180.0° |
| N4 | C15 | N9 | H6 | 0.0° | 180.0° |
| N4 | C15 | N9 | H7 | 120.0° | 0.1° |
| C14 | N6 | C16 | N5 | 0.1° | 0.1° |
| C14 | N6 | C16 | N8 | 180.0° | 180.0° |
| N6 | C14 | N3 | H8 | 122.3° | 0.2° |
| N9 | C15 | N5 | C16 | 178.9° | 179.9° |
| N9 | C15 | N5 | N7 | 0.8° | 0.0° |
| C15 | N9 | H6 | H7 | 120.0° | 180.0° |
| C15 | N5 | C16 | N6 | 0.9° | 0.1° |
| C15 | N5 | C16 | N7 | 178.4° | 179.9° |
| C15 | N5 | C16 | N8 | 179.2° | 180.0° |
| C15 | N5 | N7 | C1 | 178.7° | 179.9° |
| N5 | C15 | N9 | H6 | 179.9° | 0.0° |
| N5 | C15 | N9 | H7 | 59.9° | 180.0° |
| N6 | C16 | N5 | N8 | 179.9° | 179.9° |
| N6 | C16 | N5 | N7 | 179.3° | 179.8° |
| N6 | C16 | N8 | C1 | 179.3° | 179.9° |
| C16 | N5 | N7 | C1 | 0.4° | 0.2° |
| N5 | C16 | N8 | C1 | 0.9° | 0.1° |
| N7 | N5 | C16 | N8 | 0.8° | 0.1° |
| N5 | N7 | C1 | N8 | 0.2° | 0.2° |
| N5 | N7 | C1 | C2 | 177.4° | 180.0° |
| C16 | N8 | C1 | N7 | 0.7° | 0.2° |
| C16 | N8 | C1 | C2 | 177.0° | 180.0° |
| N7 | C1 | N8 | C2 | 177.6° | 179.8° |
| N7 | C1 | C2 | C3 | 139.2° | 90.0° |
| N7 | C1 | C2 | H1 | 101.2° | 30.0° |
| N7 | C1 | C2 | H2 | 19.5° | 150.0° |
| N8 | C1 | C2 | C3 | 43.5° | 90.2° |
| N8 | C1 | C2 | H1 | 76.1° | 149.7° |
| N8 | C1 | C2 | H2 | 163.2° | 29.7° |
| C1 | C2 | C3 | H1 | 119.7° | 120.0° |
| C1 | C2 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | C5 | 56.4° | 65.0° |
| C1 | C2 | C3 | C4 | 172.6° | 175.0° |
| C1 | C2 | H1 | H2 | 121.1° | 120.0° |
| C1 | C2 | C3 | H3 | 66.1° | 55.0° |
| C2 | C3 | C5 | C4 | 119.8° | 120.0° |
| C2 | C3 | C5 | H3 | 121.7° | 120.0° |
| C2 | C3 | C4 | H3 | 121.2° | 120.0° |
| C2 | C3 | C5 | N2 | 89.2° | 1.5° |
| C2 | C3 | C4 | O1 | 35.3° | 0.0° |
| C2 | C3 | C4 | N1 | 148.8° | 180.0° |
| C3 | C2 | H1 | H2 | 121.1° | 120.0° |
| C5 | C3 | C4 | H3 | 119.2° | 120.0° |
| C5 | C3 | C4 | O1 | 84.3° | 120.0° |
| C5 | C3 | C4 | N1 | 91.5° | 60.0° |
| C5 | C3 | C2 | H1 | 176.1° | 55.0° |
| C5 | C3 | C2 | H2 | 63.2° | 175.0° |
| C4 | C3 | C5 | N2 | 30.6° | 118.5° |
| C3 | C4 | O1 | N1 | 175.3° | 180.0° |
| C4 | C3 | C2 | H1 | 67.7° | 65.0° |
| C4 | C3 | C2 | H2 | 53.0° | 55.0° |
| C3 | C4 | N1 | H4 | 175.7° | 0.1° |
| C3 | C4 | N1 | H5 | 4.4° | 180.0° |
| N2 | C5 | C3 | H3 | 149.0° | 121.6° |
| O1 | C4 | C3 | H3 | 156.4° | 120.0° |
| O1 | C4 | N1 | H4 | 0.0° | 180.0° |
| O1 | C4 | N1 | H5 | 180.0° | 0.1° |
| N1 | C4 | C3 | H3 | 27.7° | 60.0° |
| C4 | N1 | H4 | H5 | 179.9° | 179.9° |
| H1 | C2 | C3 | H3 | 53.6° | 175.0° |
| H2 | C2 | C3 | H3 | 174.3° | 65.0° |
| H8 | N3 | C13 | H9 | 143.7° | 145.0° |
| H9 | C13 | C12 | H10 | 64.1° | 179.9° |
| H9 | C13 | C12 | H11 | 174.9° | 60.0° |
| H9 | C13 | C8 | H18 | 160.5° | 60.1° |
| H9 | C13 | C8 | H19 | 43.1° | 179.9° |
| H10 | C12 | C11 | H12 | 75.5° | 60.0° |
| H10 | C12 | C11 | H13 | 45.3° | 180.0° |
| H11 | C12 | C11 | H12 | 163.6° | 60.0° |
| H11 | C12 | C11 | H13 | 75.6° | 60.0° |
| H12 | C11 | C10 | H14 | 175.5° | 60.0° |
| H12 | C11 | C10 | H15 | 65.2° | 60.0° |
| H13 | C11 | C10 | H14 | 63.7° | 180.0° |
| H13 | C11 | C10 | H15 | 55.6° | 60.0° |
| H14 | C10 | C9 | H16 | 39.1° | 59.9° |
| H14 | C10 | C9 | H17 | 158.1° | 180.0° |
| H15 | C10 | C9 | H16 | 80.2° | 60.1° |
| H15 | C10 | C9 | H17 | 38.8° | 60.0° |
| H16 | C9 | C8 | H18 | 26.5° | 60.0° |
| H16 | C9 | C8 | H19 | 90.8° | 60.0° |
| H17 | C9 | C8 | H18 | 145.5° | 60.0° |
| H17 | C9 | C8 | H19 | 28.2° | 180.0° |
