B7K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C19 | sing | 1.53Å | 1.53Å | |
| C12 | N4 | sing | 1.46Å | 1.54Å | |
| C16 | C17 | doub | 1.33Å | 1.32Å | |
| C16 | C15 | sing | 1.47Å | 1.49Å | |
| N6 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N6 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| O1 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N5 | sing | 1.35Å | 1.36Å | |
| C14 | N5 | sing | 1.47Å | 1.47Å | |
| N4 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C18 | sing | 1.47Å | 1.46Å | |
| C20 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | trip | 1.14Å | 1.13Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.43Å | 1.43Å | |
| N1 | C9 | doub | 1.31Å | 1.39Å | |
| N1 | C1 | sing | 1.34Å | 1.38Å | |
| C9 | C5 | sing | 1.52Å | 1.40Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C | sing | 1.52Å | 1.44Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| N | C | sing | 1.35Å | 1.40Å | |
| N | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C4 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 111.5° | 109.4° |
| C13 | C12 | C19 | 114.0° | 109.5° |
| C13 | C12 | N4 | 116.9° | 109.4° |
| C13 | C12 | H2 | 101.4° | 109.4° |
| C12 | C13 | H3 | 109.0° | 109.5° |
| C12 | C13 | H4 | 109.0° | 109.5° |
| C13 | C14 | N5 | 111.0° | 108.8° |
| C14 | C13 | H3 | 109.0° | 109.5° |
| C14 | C13 | H4 | 109.0° | 109.5° |
| C13 | C14 | H5 | 109.1° | 109.6° |
| C13 | C14 | H6 | 109.1° | 109.6° |
| C19 | C12 | N4 | 117.7° | 109.5° |
| C12 | C19 | C18 | 111.4° | 109.3° |
| C19 | C12 | H2 | 101.4° | 109.5° |
| C12 | C19 | H12 | 109.0° | 109.5° |
| C12 | C19 | H13 | 109.0° | 109.4° |
| C12 | N4 | N6 | 118.3° | 125.7° |
| C12 | N4 | C11 | 129.0° | 125.8° |
| N4 | C12 | H2 | 101.4° | 109.5° |
| C17 | C16 | C15 | 122.5° | 120.0° |
| C17 | C16 | H7 | 118.7° | 120.0° |
| C16 | C17 | H8 | 120.0° | 120.0° |
| C16 | C17 | H9 | 120.0° | 120.0° |
| C16 | C15 | O1 | 119.8° | 120.0° |
| C16 | C15 | N5 | 119.9° | 120.0° |
| C15 | C16 | H7 | 118.8° | 120.0° |
| N4 | N6 | C20 | 104.5° | 109.0° |
| N6 | N4 | C11 | 112.4° | 108.5° |
| N6 | C20 | C10 | 112.3° | 108.1° |
| N6 | C20 | H14 | 123.8° | 125.9° |
| C19 | C18 | N5 | 111.1° | 108.8° |
| C19 | C18 | H10 | 109.0° | 109.6° |
| C19 | C18 | H11 | 109.0° | 109.6° |
| C18 | C19 | H12 | 109.0° | 109.6° |
| C18 | C19 | H13 | 109.0° | 109.5° |
| O1 | C15 | N5 | 120.3° | 120.0° |
| C15 | N5 | C14 | 137.4° | 120.6° |
| C15 | N5 | C18 | 114.4° | 120.6° |
| C14 | N5 | C18 | 108.0° | 118.8° |
| N5 | C14 | H5 | 109.1° | 109.6° |
| N5 | C14 | H6 | 109.0° | 109.5° |
| N4 | C11 | C10 | 106.8° | 107.4° |
| N4 | C11 | H1 | 126.6° | 126.3° |
| N5 | C18 | H10 | 109.1° | 109.6° |
| N5 | C18 | H11 | 109.1° | 109.7° |
| C20 | C10 | C11 | 104.0° | 107.1° |
| C20 | C10 | C9 | 124.4° | 126.5° |
| C10 | C20 | H14 | 123.9° | 126.0° |
| C11 | C10 | C9 | 131.5° | 126.4° |
| C10 | C11 | H1 | 126.6° | 126.3° |
| C10 | C9 | N1 | 111.7° | 120.9° |
| C10 | C9 | C5 | 128.1° | 120.9° |
| N2 | C3 | C2 | 177.8° | 180.0° |
| C7 | C6 | C5 | 112.3° | 109.5° |
| C7 | C6 | C8 | 111.8° | 109.5° |
| C7 | C6 | H17 | 106.0° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C7 | H19 | 109.5° | 109.5° |
| C6 | C7 | H20 | 109.5° | 109.5° |
| C3 | C2 | C1 | 127.7° | 126.5° |
| C3 | C2 | C4 | 127.8° | 126.5° |
| C9 | N1 | C1 | 120.6° | 123.2° |
| N1 | C9 | C5 | 120.2° | 118.2° |
| N1 | C1 | C2 | 134.2° | 129.9° |
| N1 | C1 | N | 119.1° | 123.6° |
| C9 | C5 | C6 | 120.1° | 108.1° |
| C9 | C5 | C | 120.4° | 116.2° |
| C9 | C5 | H16 | 90.1° | 108.0° |
| C2 | C1 | N | 106.7° | 106.5° |
| C1 | C2 | C4 | 104.3° | 107.1° |
| C1 | N | C | 124.7° | 121.2° |
| C1 | N | N3 | 111.7° | 108.4° |
| C2 | C4 | N3 | 112.6° | 108.6° |
| C2 | C4 | H15 | 123.7° | 125.6° |
| C6 | C5 | C | 119.5° | 108.1° |
| C5 | C6 | C8 | 114.3° | 109.5° |
| C6 | C5 | H16 | 90.0° | 108.0° |
| C5 | C6 | H17 | 106.0° | 109.4° |
| C5 | C | N | 115.1° | 117.5° |
| C5 | C | O | 124.1° | 121.2° |
| C | C5 | H16 | 90.1° | 108.1° |
| C8 | C6 | H17 | 105.7° | 109.5° |
| C6 | C8 | H21 | 109.5° | 109.5° |
| C6 | C8 | H22 | 109.5° | 109.4° |
| C6 | C8 | H23 | 109.5° | 109.5° |
| C | N | N3 | 123.6° | 130.4° |
| N | C | O | 120.7° | 121.3° |
| N | N3 | C4 | 104.5° | 109.4° |
| N3 | C4 | H15 | 123.7° | 125.7° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.7° |
| H8 | C17 | H9 | 120.0° | 120.0° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 109.4° |
| H18 | C7 | H20 | 109.5° | 109.5° |
| H19 | C7 | H20 | 109.5° | 109.5° |
| H21 | C8 | H22 | 109.4° | 109.5° |
| H21 | C8 | H23 | 109.4° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H3 | 120.3° | 119.9° |
| C12 | C13 | C14 | H4 | 120.3° | 120.0° |
| C13 | C12 | C19 | N4 | 142.4° | 120.0° |
| C13 | C12 | C19 | H2 | 108.1° | 119.9° |
| C13 | C12 | N4 | H2 | 109.2° | 119.9° |
| C13 | C12 | N4 | N6 | 139.3° | 144.7° |
| C13 | C12 | C19 | C18 | 42.6° | 61.3° |
| C12 | C13 | C14 | N5 | 54.0° | 54.6° |
| C13 | C12 | N4 | C11 | 32.8° | 35.1° |
| C12 | C13 | H3 | H4 | 119.1° | 120.1° |
| C12 | C13 | C14 | H5 | 66.2° | 174.4° |
| C12 | C13 | C14 | H6 | 174.2° | 65.1° |
| C13 | C12 | C19 | H12 | 77.6° | 178.7° |
| C13 | C12 | C19 | H13 | 162.9° | 58.6° |
| C14 | C13 | C12 | C19 | 42.5° | 61.3° |
| C14 | C13 | C12 | N4 | 100.2° | 178.6° |
| C13 | C14 | N5 | C15 | 119.8° | 126.4° |
| C13 | C14 | N5 | H5 | 120.2° | 119.9° |
| C13 | C14 | N5 | H6 | 120.3° | 119.7° |
| C13 | C14 | N5 | C18 | 65.7° | 53.6° |
| C14 | C13 | C12 | H2 | 150.6° | 58.6° |
| C14 | C13 | H3 | H4 | 119.1° | 120.1° |
| C13 | C14 | H5 | H6 | 119.3° | 120.4° |
| C19 | C12 | N4 | H2 | 109.5° | 120.0° |
| C19 | C12 | N4 | N6 | 79.4° | 95.2° |
| C12 | C19 | C18 | H12 | 120.3° | 120.0° |
| C12 | C19 | C18 | H13 | 120.3° | 119.9° |
| C19 | C12 | N4 | C11 | 108.5° | 85.0° |
| C12 | C19 | C18 | N5 | 54.4° | 54.6° |
| C19 | C12 | C13 | H3 | 162.8° | 58.6° |
| C19 | C12 | C13 | H4 | 77.8° | 178.7° |
| C12 | C19 | C18 | H10 | 174.6° | 65.2° |
| C12 | C19 | C18 | H11 | 65.9° | 174.6° |
| C12 | C19 | H12 | H13 | 119.1° | 120.0° |
| C12 | N4 | N6 | C11 | 173.3° | 179.8° |
| C12 | N4 | N6 | C20 | 171.8° | 179.9° |
| N4 | C12 | C19 | C18 | 99.7° | 178.7° |
| C12 | N4 | C11 | C10 | 170.6° | 180.0° |
| C12 | N4 | C11 | H1 | 9.3° | 0.0° |
| N4 | C12 | C13 | H3 | 20.1° | 61.5° |
| N4 | C12 | C13 | H4 | 139.5° | 58.6° |
| N4 | C12 | C19 | H12 | 140.0° | 58.6° |
| N4 | C12 | C19 | H13 | 20.6° | 61.4° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | O1 | 178.5° | 5.2° |
| C17 | C16 | C15 | N5 | 3.0° | 174.7° |
| C16 | C17 | H8 | H9 | 180.0° | 180.0° |
| C16 | C15 | O1 | N5 | 178.5° | 179.9° |
| C16 | C15 | N5 | C14 | 12.3° | 174.6° |
| C16 | C15 | N5 | C18 | 162.0° | 5.4° |
| C15 | C16 | C17 | H8 | 180.0° | 0.1° |
| C15 | C16 | C17 | H9 | 0.0° | 180.0° |
| N4 | N6 | C20 | C10 | 0.7° | 0.1° |
| N6 | N4 | C11 | C10 | 1.8° | 0.2° |
| N6 | N4 | C11 | H1 | 178.2° | 179.9° |
| N6 | N4 | C12 | H2 | 30.1° | 24.8° |
| N4 | N6 | C20 | H14 | 179.3° | 179.8° |
| C20 | N6 | N4 | C11 | 1.6° | 0.0° |
| N6 | C20 | C10 | H14 | 180.0° | 179.9° |
| N6 | C20 | C10 | C11 | 0.4° | 0.2° |
| N6 | C20 | C10 | C9 | 177.0° | 180.0° |
| C19 | C18 | N5 | C15 | 118.1° | 126.4° |
| C19 | C18 | N5 | C14 | 66.0° | 53.6° |
| C19 | C18 | N5 | H10 | 120.2° | 119.8° |
| C19 | C18 | N5 | H11 | 120.2° | 119.9° |
| C18 | C19 | C12 | H2 | 150.8° | 58.6° |
| C19 | C18 | H10 | H11 | 119.2° | 120.3° |
| C18 | C19 | H12 | H13 | 119.1° | 120.1° |
| O1 | C15 | N5 | C14 | 166.2° | 5.5° |
| O1 | C15 | N5 | C18 | 19.6° | 174.5° |
| O1 | C15 | C16 | H7 | 1.5° | 174.7° |
| C15 | N5 | C14 | C18 | 174.5° | 180.0° |
| C15 | N5 | C14 | H5 | 120.0° | 6.6° |
| C15 | N5 | C14 | H6 | 0.5° | 113.8° |
| N5 | C15 | C16 | H7 | 177.0° | 5.4° |
| C15 | N5 | C18 | H10 | 2.1° | 113.8° |
| C15 | N5 | C18 | H11 | 121.6° | 6.5° |
| N5 | C14 | C13 | H3 | 174.3° | 65.3° |
| N5 | C14 | C13 | H4 | 66.3° | 174.6° |
| N5 | C14 | H5 | H6 | 119.2° | 120.3° |
| C14 | N5 | C18 | H10 | 173.8° | 66.2° |
| C14 | N5 | C18 | H11 | 54.3° | 173.5° |
| N4 | C11 | C10 | C20 | 1.3° | 0.2° |
| N4 | C11 | C10 | H1 | 180.0° | 179.9° |
| N4 | C11 | C10 | C9 | 175.9° | 180.0° |
| C11 | N4 | C12 | H2 | 142.0° | 155.0° |
| C18 | N5 | C14 | H5 | 54.5° | 173.4° |
| C18 | N5 | C14 | H6 | 174.0° | 66.2° |
| N5 | C18 | H10 | H11 | 119.3° | 120.4° |
| N5 | C18 | C19 | H12 | 65.9° | 174.6° |
| N5 | C18 | C19 | H13 | 174.7° | 65.3° |
| C20 | C10 | C11 | C9 | 177.1° | 179.7° |
| C20 | C10 | C9 | N1 | 140.3° | 174.6° |
| C20 | C10 | C9 | C5 | 37.9° | 6.0° |
| C20 | C10 | C11 | H1 | 178.8° | 179.8° |
| C11 | C10 | C9 | N1 | 36.3° | 5.1° |
| C11 | C10 | C9 | C5 | 145.5° | 174.4° |
| C11 | C10 | C20 | H14 | 179.6° | 179.7° |
| C10 | C9 | N1 | C5 | 178.4° | 179.5° |
| C10 | C9 | N1 | C1 | 178.4° | 179.6° |
| C10 | C9 | C5 | C6 | 1.8° | 58.3° |
| C10 | C9 | C5 | C | 178.4° | 180.0° |
| C9 | C10 | C11 | H1 | 4.1° | 0.1° |
| C9 | C10 | C20 | H14 | 3.0° | 0.0° |
| C10 | C9 | C5 | H16 | 88.3° | 58.3° |
| N2 | C3 | C2 | C1 | 171.6° | 140.7° |
| N2 | C3 | C2 | C4 | 2.7° | 39.3° |
| C7 | C6 | C5 | C9 | 101.9° | 167.1° |
| C7 | C6 | C5 | C8 | 128.8° | 120.0° |
| C7 | C6 | C5 | H17 | 115.3° | 120.0° |
| C7 | C6 | C5 | C | 78.3° | 66.2° |
| C7 | C6 | C8 | H17 | 114.9° | 120.1° |
| C7 | C6 | C5 | H16 | 11.7° | 50.5° |
| C6 | C7 | H18 | H19 | 120.0° | 120.0° |
| C6 | C7 | H18 | H20 | 120.0° | 120.0° |
| C6 | C7 | H19 | H20 | 120.0° | 120.0° |
| C7 | C6 | C8 | H21 | 180.0° | 180.0° |
| C7 | C6 | C8 | H22 | 60.0° | 60.0° |
| C7 | C6 | C8 | H23 | 60.0° | 59.9° |
| C3 | C2 | C1 | N1 | 6.8° | 0.0° |
| C3 | C2 | C1 | C4 | 175.4° | 180.0° |
| C3 | C2 | C1 | N | 172.8° | 180.0° |
| C3 | C2 | C4 | N3 | 173.8° | 179.7° |
| C3 | C2 | C4 | H15 | 6.2° | 0.1° |
| C9 | N1 | C1 | C2 | 177.6° | 179.3° |
| C9 | N1 | C1 | N | 1.9° | 0.6° |
| N1 | C9 | C5 | C6 | 179.9° | 121.2° |
| N1 | C9 | C5 | C | 0.3° | 0.6° |
| N1 | C9 | C5 | H16 | 89.8° | 122.2° |
| C1 | N1 | C9 | C5 | 0.0° | 0.9° |
| N1 | C1 | C2 | N | 179.5° | 180.0° |
| N1 | C1 | C2 | C4 | 177.9° | 180.0° |
| N1 | C1 | N | C | 3.8° | 0.0° |
| N1 | C1 | N | N3 | 177.4° | 179.8° |
| C9 | C5 | C6 | C | 179.8° | 126.6° |
| C9 | C5 | C6 | H16 | 90.1° | 116.6° |
| C9 | C5 | C | H16 | 90.1° | 121.6° |
| C9 | C5 | C6 | C8 | 129.4° | 72.8° |
| C9 | C5 | C | N | 1.3° | 0.0° |
| C9 | C5 | C | O | 175.2° | 180.0° |
| C9 | C5 | C6 | H17 | 13.4° | 47.1° |
| C2 | C1 | N | C | 175.8° | 180.0° |
| C2 | C1 | N | N3 | 3.0° | 0.3° |
| C1 | C2 | C4 | N3 | 1.5° | 0.3° |
| C1 | C2 | C4 | H15 | 178.5° | 180.0° |
| N | C1 | C2 | C4 | 2.6° | 0.0° |
| C1 | N | C | C5 | 3.4° | 0.3° |
| C1 | N | C | N3 | 178.7° | 179.7° |
| C1 | N | C | O | 173.2° | 179.7° |
| C1 | N | N3 | C4 | 2.0° | 0.5° |
| C2 | C4 | N3 | N | 0.2° | 0.4° |
| C2 | C4 | N3 | H15 | 180.0° | 179.8° |
| C6 | C5 | C | H16 | 90.1° | 116.7° |
| C5 | C6 | C8 | H17 | 116.1° | 119.9° |
| C6 | C5 | C | N | 178.5° | 121.8° |
| C6 | C5 | C | O | 5.1° | 58.2° |
| C5 | C6 | C7 | H18 | 180.0° | 54.2° |
| C5 | C6 | C7 | H19 | 60.0° | 65.7° |
| C5 | C6 | C7 | H20 | 60.0° | 174.3° |
| C5 | C6 | C8 | H21 | 51.0° | 60.0° |
| C5 | C6 | C8 | H22 | 171.0° | 180.0° |
| C5 | C6 | C8 | H23 | 69.0° | 60.1° |
| C | C5 | C6 | C8 | 50.4° | 53.8° |
| C5 | C | N | O | 176.6° | 180.0° |
| C5 | C | N | N3 | 177.9° | 180.0° |
| C | C5 | C6 | H17 | 166.4° | 173.7° |
| C8 | C6 | C5 | H16 | 140.5° | 170.5° |
| C8 | C6 | C7 | H18 | 50.0° | 174.3° |
| C8 | C6 | C7 | H19 | 170.0° | 54.3° |
| C8 | C6 | C7 | H20 | 70.0° | 65.7° |
| C6 | C8 | H21 | H22 | 120.0° | 120.0° |
| C6 | C8 | H21 | H23 | 120.0° | 120.0° |
| C6 | C8 | H22 | H23 | 120.0° | 119.9° |
| C | N | N3 | C4 | 176.8° | 179.9° |
| N | C | C5 | H16 | 91.4° | 121.6° |
| N3 | N | C | O | 5.5° | 0.0° |
| N | N3 | C4 | H15 | 179.8° | 179.8° |
| O | C | C5 | H16 | 85.0° | 58.5° |
| H2 | C12 | C13 | H3 | 89.1° | 178.6° |
| H2 | C12 | C13 | H4 | 30.3° | 61.3° |
| H2 | C12 | C19 | H12 | 30.5° | 61.4° |
| H2 | C12 | C19 | H13 | 89.0° | 178.5° |
| H3 | C13 | C14 | H5 | 54.1° | 54.5° |
| H3 | C13 | C14 | H6 | 65.5° | 175.0° |
| H4 | C13 | C14 | H5 | 173.4° | 65.6° |
| H4 | C13 | C14 | H6 | 53.9° | 54.9° |
| H7 | C16 | C17 | H8 | 0.0° | NaN° |
| H7 | C16 | C17 | H9 | 180.0° | 0.0° |
| H10 | C18 | C19 | H12 | 54.3° | 54.8° |
| H10 | C18 | C19 | H13 | 65.1° | 174.9° |
| H11 | C18 | C19 | H12 | 173.8° | 65.4° |
| H11 | C18 | C19 | H13 | 54.4° | 54.7° |
| H16 | C5 | C6 | H17 | 103.5° | 69.5° |
| H17 | C6 | C7 | H18 | 64.7° | 65.7° |
| H17 | C6 | C7 | H19 | 55.3° | 174.3° |
| H17 | C6 | C7 | H20 | 175.3° | 54.3° |
| H17 | C6 | C8 | H21 | 65.1° | 59.9° |
| H17 | C6 | C8 | H22 | 54.9° | 60.1° |
| H17 | C6 | C8 | H23 | 174.9° | 180.0° |
| H18 | C7 | H19 | H20 | 120.0° | 120.0° |
| H21 | C8 | H22 | H23 | 119.9° | 120.0° |
