A1BKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.52Å | 1.52Å | |
| C8 | C9 | sing | 1.52Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| C21 | C9 | sing | 1.53Å | 1.52Å | |
| C21 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | N10 | sing | 1.46Å | 1.48Å | |
| C9 | N10 | sing | 1.46Å | 1.47Å | |
| N3 | C2 | sing | 1.34Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N10 | C11 | sing | 1.38Å | 1.38Å | |
| C11 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.72Å | |
| C18 | N20 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N20 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 112.1° | 108.4° |
| C7 | C6 | C5 | 110.0° | 109.6° |
| C7 | C6 | H6B | 109.4° | 109.4° |
| C7 | C6 | H6A | 109.3° | 109.4° |
| C6 | C7 | H7B | 108.8° | 109.7° |
| C6 | C7 | H7A | 108.8° | 109.8° |
| C7 | C8 | C9 | 111.1° | 109.6° |
| C8 | C7 | H7B | 108.8° | 109.6° |
| C8 | C7 | H7A | 108.8° | 109.7° |
| C7 | C8 | H8A | 109.1° | 109.5° |
| C7 | C8 | H8B | 109.1° | 109.5° |
| C6 | C5 | C4 | 112.0° | 110.6° |
| C6 | C5 | N10 | 108.1° | 111.7° |
| C5 | C6 | H6B | 109.3° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| C6 | C5 | H5 | 108.1° | 108.2° |
| C8 | C9 | C21 | 114.1° | 110.5° |
| C8 | C9 | N10 | 109.4° | 111.7° |
| C8 | C9 | H9 | 107.3° | 107.7° |
| C9 | C8 | H8A | 109.1° | 109.4° |
| C9 | C8 | H8B | 109.0° | 109.5° |
| C5 | C4 | N3 | 114.8° | 109.0° |
| C4 | C5 | N10 | 111.8° | 110.3° |
| C5 | C4 | H4B | 108.1° | 109.6° |
| C5 | C4 | H4A | 108.1° | 109.5° |
| C4 | C5 | H5 | 108.1° | 108.2° |
| C4 | N3 | C2 | 126.8° | 120.0° |
| N3 | C4 | H4B | 108.1° | 109.6° |
| N3 | C4 | H4A | 108.1° | 109.6° |
| C4 | N3 | H3 | 116.6° | 120.0° |
| C9 | C21 | C2 | 113.3° | 108.8° |
| C21 | C9 | N10 | 110.5° | 110.3° |
| C21 | C9 | H9 | 107.3° | 108.3° |
| C9 | C21 | H21B | 108.5° | 109.5° |
| C9 | C21 | H21A | 108.5° | 109.6° |
| C21 | C2 | N3 | 118.2° | 119.6° |
| C21 | C2 | O1 | 121.0° | 120.2° |
| C2 | C21 | H21B | 108.5° | 109.6° |
| C2 | C21 | H21A | 108.5° | 109.6° |
| C5 | N10 | C9 | 117.6° | 114.3° |
| C5 | N10 | C11 | 121.8° | 110.6° |
| N10 | C5 | H5 | 108.6° | 107.6° |
| C9 | N10 | C11 | 120.5° | 111.0° |
| N10 | C9 | H9 | 107.9° | 108.3° |
| N3 | C2 | O1 | 120.8° | 120.2° |
| C2 | N3 | H3 | 116.6° | 120.0° |
| N10 | C11 | N12 | 114.6° | 120.8° |
| N10 | C11 | C16 | 124.2° | 120.8° |
| N12 | C11 | C16 | 121.2° | 118.4° |
| C11 | N12 | C13 | 116.9° | 121.0° |
| C11 | C16 | C17 | 140.4° | 135.2° |
| C11 | C16 | C15 | 113.8° | 118.6° |
| C16 | C17 | C18 | 107.2° | 106.8° |
| C17 | C16 | C15 | 105.7° | 106.2° |
| C16 | C17 | H17 | 126.4° | 126.5° |
| C17 | C18 | CL19 | 129.0° | 125.1° |
| C17 | C18 | N20 | 109.7° | 109.8° |
| C18 | C17 | H17 | 126.4° | 126.7° |
| N12 | C13 | N14 | 128.8° | 122.7° |
| N12 | C13 | H13 | 115.6° | 118.6° |
| C16 | C15 | N20 | 108.5° | 107.2° |
| C16 | C15 | N14 | 126.3° | 118.6° |
| CL19 | C18 | N20 | 121.3° | 125.1° |
| C18 | N20 | C15 | 108.9° | 110.0° |
| C18 | N20 | H20 | 125.6° | 125.0° |
| C13 | N14 | C15 | 112.9° | 120.7° |
| N14 | C13 | H13 | 115.6° | 118.7° |
| N20 | C15 | N14 | 125.2° | 134.2° |
| C15 | N20 | H20 | 125.5° | 125.0° |
| H6B | C6 | H6A | 109.5° | 109.4° |
| H21B | C21 | H21A | 109.5° | 109.7° |
| H4B | C4 | H4A | 109.5° | 109.6° |
| H7B | C7 | H7A | 109.4° | 109.7° |
| H8A | C8 | H8B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H7B | 120.4° | 119.7° |
| C6 | C7 | C8 | H7A | 120.4° | 119.8° |
| C7 | C6 | C5 | H6B | 120.1° | 120.0° |
| C7 | C6 | C5 | H6A | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 54.2° | 59.4° |
| C7 | C6 | C5 | C4 | 67.8° | 67.4° |
| C7 | C6 | C5 | N10 | 55.9° | 55.9° |
| C7 | C6 | H6B | H6A | 119.8° | 119.9° |
| C7 | C6 | C5 | H5 | 173.3° | 174.3° |
| C6 | C7 | H7B | H7A | 118.8° | 120.6° |
| C6 | C7 | C8 | H8A | 174.5° | 60.7° |
| C6 | C7 | C8 | H8B | 66.0° | 179.4° |
| C8 | C7 | C6 | C5 | 57.3° | 59.4° |
| C7 | C8 | C9 | H8A | 120.2° | 120.0° |
| C7 | C8 | C9 | H8B | 120.2° | 120.1° |
| C7 | C8 | C9 | C21 | 74.3° | 67.2° |
| C7 | C8 | C9 | N10 | 50.1° | 55.9° |
| C8 | C7 | C6 | H6B | 62.7° | 179.4° |
| C8 | C7 | C6 | H6A | 177.4° | 60.7° |
| C7 | C8 | C9 | H9 | 166.9° | 174.7° |
| C8 | C7 | H7B | H7A | 118.8° | 120.5° |
| C7 | C8 | H8A | H8B | 119.3° | 119.9° |
| C6 | C5 | C4 | N10 | 121.5° | 124.1° |
| C6 | C5 | C4 | H5 | 118.9° | 118.4° |
| C6 | C5 | C4 | N3 | 142.8° | 37.2° |
| C6 | C5 | N10 | H5 | 117.0° | 118.7° |
| C6 | C5 | N10 | C9 | 57.7° | 53.1° |
| C6 | C5 | N10 | C11 | 126.8° | 179.3° |
| C5 | C6 | H6B | H6A | 119.8° | 120.0° |
| C6 | C5 | C4 | H4B | 96.5° | 157.1° |
| C6 | C5 | C4 | H4A | 22.0° | 82.6° |
| C5 | C6 | C7 | H7B | 63.1° | 60.3° |
| C5 | C6 | C7 | H7A | 177.7° | 179.2° |
| C8 | C9 | C21 | N10 | 123.8° | 124.0° |
| C8 | C9 | C21 | H9 | 118.8° | 117.8° |
| C8 | C9 | C21 | C2 | 140.8° | 38.6° |
| C8 | C9 | N10 | C5 | 54.7° | 53.1° |
| C8 | C9 | N10 | H9 | 116.5° | 118.5° |
| C8 | C9 | N10 | C11 | 129.7° | 179.0° |
| C8 | C9 | C21 | H21B | 20.3° | 81.2° |
| C8 | C9 | C21 | H21A | 98.6° | 158.4° |
| C9 | C8 | C7 | H7B | 66.2° | 60.3° |
| C9 | C8 | C7 | H7A | 174.6° | 179.2° |
| C9 | C8 | H8A | H8B | 119.3° | 119.9° |
| C5 | C4 | N3 | H4B | 120.8° | 119.9° |
| C5 | C4 | N3 | H4A | 120.8° | 119.8° |
| C4 | C5 | N10 | H5 | 119.2° | 117.9° |
| C4 | C5 | N10 | C9 | 66.1° | 70.3° |
| C5 | C4 | N3 | C2 | 53.3° | 70.4° |
| C4 | C5 | N10 | C11 | 109.4° | 55.8° |
| C4 | C5 | C6 | H6B | 172.2° | 52.7° |
| C4 | C5 | C6 | H6A | 52.3° | 172.6° |
| C5 | C4 | H4B | H4A | 117.6° | 120.2° |
| C5 | C4 | N3 | H3 | 126.7° | 109.6° |
| C4 | N3 | C2 | C21 | 14.8° | 0.3° |
| N3 | C4 | C5 | N10 | 21.2° | 86.9° |
| C4 | N3 | C2 | H3 | 180.0° | 180.0° |
| C4 | N3 | C2 | O1 | 165.0° | 179.7° |
| N3 | C4 | H4B | H4A | 117.6° | 120.2° |
| N3 | C4 | C5 | H5 | 98.3° | 155.6° |
| C9 | C21 | C2 | H21B | 120.6° | 119.8° |
| C9 | C21 | C2 | H21A | 120.6° | 119.8° |
| C21 | C9 | N10 | C5 | 71.7° | 70.2° |
| C21 | C9 | N10 | H9 | 117.1° | 118.3° |
| C9 | C21 | C2 | N3 | 69.5° | 69.6° |
| C9 | C21 | C2 | O1 | 110.3° | 110.4° |
| C21 | C9 | N10 | C11 | 103.9° | 55.7° |
| C9 | C21 | H21B | H21A | 118.3° | 120.3° |
| C21 | C9 | C8 | H8A | 46.0° | 172.7° |
| C21 | C9 | C8 | H8B | 165.5° | 52.9° |
| C2 | C21 | C9 | N10 | 17.1° | 85.4° |
| C21 | C2 | N3 | O1 | 179.8° | 180.0° |
| C2 | C21 | C9 | H9 | 100.4° | 156.4° |
| C2 | C21 | H21B | H21A | 118.2° | 120.4° |
| C21 | C2 | N3 | H3 | 165.2° | 179.7° |
| C5 | N10 | C9 | C11 | 175.6° | 125.9° |
| C5 | N10 | C11 | N12 | 169.1° | 130.3° |
| C5 | N10 | C11 | C16 | 9.6° | 49.7° |
| N10 | C5 | C6 | H6B | 64.2° | 176.0° |
| N10 | C5 | C6 | H6A | 176.0° | 64.1° |
| C5 | N10 | C9 | H9 | 171.2° | 171.6° |
| N10 | C5 | C4 | H4B | 142.0° | 33.0° |
| N10 | C5 | C4 | H4A | 99.6° | 153.2° |
| C9 | N10 | C11 | N12 | 6.3° | 2.4° |
| C9 | N10 | C11 | C16 | 175.0° | 177.7° |
| N10 | C9 | C21 | H21B | 103.5° | 154.8° |
| N10 | C9 | C21 | H21A | 137.6° | 34.5° |
| C9 | N10 | C5 | H5 | 174.7° | 171.8° |
| N10 | C9 | C8 | H8A | 170.3° | 64.1° |
| N10 | C9 | C8 | H8B | 70.1° | 176.0° |
| N3 | C2 | C21 | H21B | 51.1° | 170.7° |
| N3 | C2 | C21 | H21A | 170.0° | 50.2° |
| C2 | N3 | C4 | H4B | 174.0° | 49.5° |
| C2 | N3 | C4 | H4A | 67.5° | 169.7° |
| O1 | C2 | C21 | H21B | 129.1° | 9.3° |
| O1 | C2 | C21 | H21A | 10.2° | 129.7° |
| O1 | C2 | N3 | H3 | 15.0° | 0.3° |
| N10 | C11 | N12 | C16 | 178.8° | 179.9° |
| N10 | C11 | C16 | C17 | 0.7° | 0.1° |
| N10 | C11 | N12 | C13 | 178.6° | 180.0° |
| N10 | C11 | C16 | C15 | 178.4° | 180.0° |
| C11 | N10 | C9 | H9 | 13.2° | 62.5° |
| C11 | N10 | C5 | H5 | 9.8° | 62.0° |
| N12 | C11 | C16 | C17 | 178.0° | 180.0° |
| N12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C11 | N12 | C13 | N14 | 0.2° | 0.0° |
| C11 | N12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C16 | C17 | C15 | 177.9° | 179.9° |
| C11 | C16 | C17 | C18 | 177.9° | 180.0° |
| C16 | C11 | N12 | C13 | 0.2° | 0.1° |
| C11 | C16 | C15 | N20 | 178.6° | 180.0° |
| C11 | C16 | C15 | N14 | 0.3° | 0.0° |
| C11 | C16 | C17 | H17 | 2.1° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | CL19 | 179.6° | 180.0° |
| C16 | C17 | C18 | N20 | 0.1° | 0.0° |
| C17 | C16 | C15 | N20 | 0.1° | 0.0° |
| C17 | C16 | C15 | N14 | 178.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | CL19 | N20 | 179.5° | 179.9° |
| C17 | C18 | N20 | C15 | 0.1° | 0.0° |
| C17 | C18 | N20 | H20 | 179.9° | 179.9° |
| N12 | C13 | N14 | H13 | 180.0° | 180.0° |
| N12 | C13 | N14 | C15 | 0.2° | 0.0° |
| C16 | C15 | N20 | C18 | 0.1° | 0.0° |
| C16 | C15 | N14 | C13 | 0.2° | 0.0° |
| C16 | C15 | N20 | N14 | 178.9° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C15 | N20 | H20 | 179.9° | 179.9° |
| CL19 | C18 | N20 | C15 | 179.7° | 180.0° |
| CL19 | C18 | C17 | H17 | 0.4° | 0.2° |
| CL19 | C18 | N20 | H20 | 0.3° | 0.1° |
| C18 | N20 | C15 | H20 | 180.0° | 179.9° |
| C18 | N20 | C15 | N14 | 178.8° | 179.9° |
| N20 | C18 | C17 | H17 | 179.9° | 179.7° |
| C13 | N14 | C15 | N20 | 178.5° | 180.0° |
| C15 | N14 | C13 | H13 | 179.8° | 180.0° |
| N14 | C15 | N20 | H20 | 1.2° | 0.1° |
| H6B | C6 | C5 | H5 | 53.2° | 65.7° |
| H6B | C6 | C7 | H7B | 176.9° | 59.7° |
| H6B | C6 | C7 | H7A | 57.7° | 60.8° |
| H6A | C6 | C5 | H5 | 66.7° | 54.3° |
| H6A | C6 | C7 | H7B | 57.0° | 179.6° |
| H6A | C6 | C7 | H7A | 62.2° | 59.1° |
| H9 | C9 | C21 | H21B | 139.1° | 36.6° |
| H9 | C9 | C21 | H21A | 20.2° | 83.8° |
| H9 | C9 | C8 | H8A | 72.8° | 54.6° |
| H9 | C9 | C8 | H8B | 46.7° | 65.2° |
| H4B | C4 | C5 | H5 | 22.5° | 84.5° |
| H4B | C4 | N3 | H3 | 6.0° | 130.5° |
| H4A | C4 | C5 | H5 | 140.9° | 35.7° |
| H4A | C4 | N3 | H3 | 112.5° | 10.2° |
| H7B | C7 | C8 | H8A | 54.1° | 179.6° |
| H7B | C7 | C8 | H8B | 173.6° | 59.7° |
| H7A | C7 | C8 | H8A | 65.1° | 59.2° |
| H7A | C7 | C8 | H8B | 54.4° | 60.7° |
