B7Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N5 | sing | 1.47Å | 1.47Å | |
| C18 | C12 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | CL | sing | 1.80Å | 1.78Å | |
| N5 | C15 | sing | 1.35Å | 1.35Å | |
| N5 | C14 | sing | 1.47Å | 1.47Å | |
| C12 | N4 | sing | 1.46Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N6 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N6 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
| C15 | O1 | doub | 1.21Å | 1.22Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N4 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C3 | trip | 1.14Å | 1.15Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C3 | C2 | sing | 1.43Å | 1.44Å | |
| N1 | C9 | sing | 1.37Å | 1.39Å | |
| N1 | C1 | sing | 1.37Å | 1.37Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C9 | C5 | doub | 1.38Å | 1.40Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C | sing | 1.40Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| N | C | sing | 1.35Å | 1.41Å | |
| N | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C | O | doub | 1.22Å | 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 | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N5 | 111.0° | 108.8° |
| C17 | C18 | C12 | 110.6° | 109.3° |
| C18 | C17 | H9 | 109.1° | 109.6° |
| C18 | C17 | H10 | 109.1° | 109.6° |
| C17 | C18 | H11 | 109.2° | 109.5° |
| C17 | C18 | H12 | 109.2° | 109.5° |
| C17 | N5 | C15 | 122.9° | 120.6° |
| C17 | N5 | C14 | 112.0° | 118.7° |
| N5 | C17 | H9 | 109.1° | 109.6° |
| N5 | C17 | H10 | 109.1° | 109.6° |
| C18 | C12 | N4 | 110.0° | 109.5° |
| C18 | C12 | C13 | 110.7° | 109.5° |
| C18 | C12 | H2 | 106.7° | 109.4° |
| C12 | C18 | H11 | 109.2° | 109.5° |
| C12 | C18 | H12 | 109.2° | 109.5° |
| C15 | C16 | CL | 111.7° | 109.5° |
| C16 | C15 | N5 | 116.8° | 120.0° |
| C16 | C15 | O1 | 121.0° | 120.0° |
| C15 | C16 | H7 | 108.9° | 109.5° |
| C15 | C16 | H8 | 108.9° | 109.4° |
| CL | C16 | H7 | 108.9° | 109.5° |
| CL | C16 | H8 | 108.9° | 109.5° |
| C15 | N5 | C14 | 125.1° | 120.6° |
| N5 | C15 | O1 | 122.1° | 120.0° |
| N5 | C14 | C13 | 110.9° | 108.7° |
| N5 | C14 | H5 | 109.1° | 109.6° |
| N5 | C14 | H6 | 109.1° | 109.7° |
| N4 | C12 | C13 | 115.6° | 109.5° |
| C12 | N4 | N6 | 120.3° | 125.8° |
| C12 | N4 | C11 | 126.6° | 125.8° |
| N4 | C12 | H2 | 106.8° | 109.5° |
| C12 | C13 | C14 | 110.5° | 109.3° |
| C13 | C12 | H2 | 106.6° | 109.4° |
| C12 | C13 | H3 | 109.2° | 109.5° |
| C12 | C13 | H4 | 109.2° | 109.5° |
| N4 | N6 | C19 | 103.9° | 108.9° |
| N6 | N4 | C11 | 112.8° | 108.4° |
| N6 | C19 | C10 | 112.5° | 108.1° |
| N6 | C19 | H13 | 123.7° | 126.0° |
| C14 | C13 | H3 | 109.2° | 109.5° |
| C14 | C13 | H4 | 109.2° | 109.6° |
| C13 | C14 | H5 | 109.1° | 109.6° |
| C13 | C14 | H6 | 109.1° | 109.6° |
| N4 | C11 | C10 | 106.8° | 107.4° |
| N4 | C11 | H1 | 126.6° | 126.3° |
| C19 | C10 | C11 | 104.0° | 107.2° |
| C19 | C10 | C9 | 128.4° | 126.4° |
| C10 | C19 | H13 | 123.8° | 125.9° |
| N2 | C3 | C2 | 177.0° | 180.0° |
| C11 | C10 | C9 | 127.5° | 126.4° |
| C10 | C11 | H1 | 126.6° | 126.3° |
| C10 | C9 | N1 | 111.3° | 120.3° |
| C10 | C9 | C5 | 128.2° | 120.4° |
| C3 | C2 | C1 | 127.5° | 126.5° |
| C3 | C2 | C4 | 127.6° | 126.5° |
| C9 | N1 | C1 | 121.1° | 120.0° |
| N1 | C9 | C5 | 120.5° | 119.3° |
| C9 | N1 | H15 | 119.4° | 120.0° |
| N1 | C1 | C2 | 135.4° | 132.2° |
| N1 | C1 | N | 118.5° | 120.8° |
| C1 | N1 | H15 | 119.4° | 119.9° |
| C8 | C6 | C5 | 112.9° | 109.5° |
| C8 | C6 | C7 | 111.3° | 109.5° |
| C8 | C6 | H16 | 106.1° | 109.5° |
| C6 | C8 | H20 | 109.5° | 109.5° |
| C6 | C8 | H21 | 109.5° | 109.5° |
| C6 | C8 | H22 | 109.5° | 109.5° |
| C9 | C5 | C6 | 121.1° | 120.2° |
| C9 | C5 | C | 119.5° | 119.5° |
| C2 | C1 | N | 106.1° | 107.1° |
| C1 | C2 | C4 | 104.8° | 107.0° |
| C1 | N | C | 124.9° | 120.2° |
| C1 | N | N3 | 112.0° | 108.1° |
| C2 | C4 | N3 | 112.9° | 108.4° |
| C2 | C4 | H14 | 123.6° | 125.7° |
| C6 | C5 | C | 119.4° | 120.3° |
| C5 | C6 | C7 | 113.7° | 109.5° |
| C5 | C6 | H16 | 106.3° | 109.5° |
| C5 | C | N | 115.4° | 120.1° |
| C5 | C | O | 124.0° | 119.9° |
| C7 | C6 | H16 | 105.9° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.4° |
| C6 | C7 | H19 | 109.4° | 109.4° |
| C | N | N3 | 123.1° | 131.7° |
| N | C | O | 120.5° | 120.0° |
| N | N3 | C4 | 104.2° | 109.3° |
| N3 | C4 | H14 | 123.6° | 125.8° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.6° |
| H7 | C16 | H8 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.5° | 109.7° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
| H17 | C7 | H19 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.5° |
| H20 | C8 | H22 | 109.4° | 109.5° |
| H21 | C8 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N5 | H9 | 120.2° | 119.8° |
| C18 | C17 | N5 | H10 | 120.2° | 119.8° |
| C17 | C18 | C12 | H11 | 120.2° | 120.0° |
| C17 | C18 | C12 | H12 | 120.2° | 120.0° |
| C18 | C17 | N5 | C15 | 123.4° | 126.4° |
| C18 | C17 | N5 | C14 | 58.9° | 53.7° |
| C17 | C18 | C12 | N4 | 177.0° | 178.6° |
| C17 | C18 | C12 | C13 | 54.1° | 61.3° |
| C17 | C18 | C12 | H2 | 61.5° | 58.6° |
| C18 | C17 | H9 | H10 | 119.3° | 120.3° |
| C17 | C18 | H11 | H12 | 119.5° | 120.1° |
| N5 | C17 | C18 | C12 | 56.3° | 54.7° |
| C17 | N5 | C15 | C16 | 11.1° | 180.0° |
| C17 | N5 | C15 | C14 | 177.4° | 179.9° |
| C17 | N5 | C15 | O1 | 171.6° | 0.0° |
| C17 | N5 | C14 | C13 | 58.5° | 53.7° |
| C17 | N5 | C14 | H5 | 178.7° | 66.1° |
| C17 | N5 | C14 | H6 | 61.7° | 173.5° |
| N5 | C17 | H9 | H10 | 119.3° | 120.4° |
| N5 | C17 | C18 | H11 | 176.4° | 65.3° |
| N5 | C17 | C18 | H12 | 63.9° | 174.6° |
| C18 | C12 | N4 | C13 | 126.3° | 120.0° |
| C18 | C12 | N4 | H2 | 115.4° | 120.0° |
| C18 | C12 | C13 | H2 | 115.6° | 119.9° |
| C18 | C12 | N4 | N6 | 121.2° | 144.8° |
| C18 | C12 | C13 | C14 | 53.6° | 61.4° |
| C18 | C12 | N4 | C11 | 52.1° | 35.0° |
| C18 | C12 | C13 | H3 | 173.8° | 178.7° |
| C18 | C12 | C13 | H4 | 66.5° | 58.7° |
| C12 | C18 | C17 | H9 | 176.5° | 174.5° |
| C12 | C18 | C17 | H10 | 63.9° | 65.1° |
| C12 | C18 | H11 | H12 | 119.5° | 120.0° |
| C15 | C16 | CL | H7 | 120.3° | 120.1° |
| C15 | C16 | CL | H8 | 120.4° | 120.0° |
| C16 | C15 | N5 | O1 | 177.3° | 180.0° |
| C16 | C15 | N5 | C14 | 171.6° | 0.0° |
| C15 | C16 | H7 | H8 | 119.0° | 119.9° |
| CL | C16 | C15 | N5 | 130.1° | 180.0° |
| CL | C16 | C15 | O1 | 47.3° | 0.0° |
| CL | C16 | H7 | H8 | 118.9° | 120.0° |
| C15 | N5 | C14 | C13 | 123.9° | 126.4° |
| C15 | N5 | C14 | H5 | 3.7° | 113.8° |
| C15 | N5 | C14 | H6 | 115.9° | 6.6° |
| N5 | C15 | C16 | H7 | 9.7° | 60.0° |
| N5 | C15 | C16 | H8 | 109.6° | 60.0° |
| C15 | N5 | C17 | H9 | 3.2° | 6.6° |
| C15 | N5 | C17 | H10 | 116.4° | 113.8° |
| N5 | C14 | C13 | C12 | 55.5° | 54.7° |
| C14 | N5 | C15 | O1 | 5.7° | 180.0° |
| N5 | C14 | C13 | H5 | 120.2° | 119.8° |
| N5 | C14 | C13 | H6 | 120.2° | 119.9° |
| N5 | C14 | C13 | H3 | 175.6° | 174.6° |
| N5 | C14 | C13 | H4 | 64.7° | 65.3° |
| N5 | C14 | H5 | H6 | 119.4° | 120.5° |
| C14 | N5 | C17 | H9 | 179.2° | 173.4° |
| C14 | N5 | C17 | H10 | 61.3° | 66.1° |
| N4 | C12 | C13 | H2 | 118.5° | 120.0° |
| C12 | N4 | N6 | C11 | 174.2° | 179.9° |
| C12 | N4 | N6 | C19 | 173.1° | 179.8° |
| N4 | C12 | C13 | C14 | 179.5° | 178.6° |
| C12 | N4 | C11 | C10 | 172.3° | 180.0° |
| C12 | N4 | C11 | H1 | 7.7° | 0.0° |
| N4 | C12 | C13 | H3 | 60.3° | 58.6° |
| N4 | C12 | C13 | H4 | 59.3° | 61.4° |
| N4 | C12 | C18 | H11 | 56.8° | 61.4° |
| N4 | C12 | C18 | H12 | 62.9° | 58.6° |
| C13 | C12 | N4 | N6 | 112.5° | 95.2° |
| C12 | C13 | C14 | H3 | 120.2° | 119.9° |
| C12 | C13 | C14 | H4 | 120.1° | 120.0° |
| C13 | C12 | N4 | C11 | 74.2° | 85.0° |
| C12 | C13 | H3 | H4 | 119.5° | 120.0° |
| C12 | C13 | C14 | H5 | 175.7° | 65.1° |
| C12 | C13 | C14 | H6 | 64.7° | 174.6° |
| C13 | C12 | C18 | H11 | 174.2° | 58.7° |
| C13 | C12 | C18 | H12 | 66.1° | 178.7° |
| N4 | N6 | C19 | C10 | 0.3° | 0.2° |
| N6 | N4 | C11 | C10 | 1.4° | 0.2° |
| N6 | N4 | C11 | H1 | 178.6° | 179.9° |
| N6 | N4 | C12 | H2 | 5.9° | 24.8° |
| N4 | N6 | C19 | H13 | 179.7° | 179.9° |
| C19 | N6 | N4 | C11 | 1.0° | 0.0° |
| N6 | C19 | C10 | H13 | 180.0° | 179.9° |
| N6 | C19 | C10 | C11 | 0.5° | 0.3° |
| N6 | C19 | C10 | C9 | 176.4° | 180.0° |
| O1 | C15 | C16 | H7 | 167.6° | 120.0° |
| O1 | C15 | C16 | H8 | 73.1° | 120.1° |
| C14 | C13 | C12 | H2 | 62.0° | 58.6° |
| C14 | C13 | H3 | H4 | 119.6° | 120.1° |
| C13 | C14 | H5 | H6 | 119.3° | 120.3° |
| N4 | C11 | C10 | C19 | 1.1° | 0.3° |
| N4 | C11 | C10 | H1 | 180.0° | 180.0° |
| N4 | C11 | C10 | C9 | 175.8° | 180.0° |
| C11 | N4 | C12 | H2 | 167.4° | 155.0° |
| C19 | C10 | C11 | C9 | 176.9° | 179.7° |
| C19 | C10 | C9 | N1 | 137.7° | 130.9° |
| C19 | C10 | C9 | C5 | 43.2° | 49.5° |
| C19 | C10 | C11 | H1 | 178.9° | 179.7° |
| N2 | C3 | C2 | C1 | 166.0° | 101.7° |
| N2 | C3 | C2 | C4 | 7.9° | 78.2° |
| C11 | C10 | C9 | N1 | 38.4° | 48.7° |
| C11 | C10 | C9 | C5 | 140.6° | 130.8° |
| C11 | C10 | C19 | H13 | 179.5° | 179.8° |
| C10 | C9 | N1 | C5 | 179.1° | 179.5° |
| C10 | C9 | N1 | C1 | 177.9° | 179.8° |
| C10 | C9 | C5 | C6 | 2.2° | 0.0° |
| C10 | C9 | C5 | C | 177.6° | 180.0° |
| C9 | C10 | C11 | H1 | 4.2° | 0.0° |
| C9 | C10 | C19 | H13 | 3.6° | 0.1° |
| C10 | C9 | N1 | H15 | 2.1° | 0.0° |
| C3 | C2 | C1 | N1 | 6.4° | 0.1° |
| C3 | C2 | C1 | C4 | 175.0° | 179.9° |
| C3 | C2 | C1 | N | 172.4° | 180.0° |
| C3 | C2 | C4 | N3 | 173.5° | 179.7° |
| C3 | C2 | C4 | H14 | 6.5° | 0.0° |
| C9 | N1 | C1 | H15 | 180.0° | 179.8° |
| C9 | N1 | C1 | C2 | 177.3° | 179.5° |
| C9 | N1 | C1 | N | 1.4° | 0.4° |
| N1 | C9 | C5 | C6 | 178.8° | 179.5° |
| N1 | C9 | C5 | C | 1.3° | 0.5° |
| C1 | N1 | C9 | C5 | 1.2° | 0.7° |
| N1 | C1 | C2 | N | 178.8° | 179.9° |
| N1 | C1 | C2 | C4 | 178.6° | 179.9° |
| N1 | C1 | N | C | 4.1° | 0.1° |
| N1 | C1 | N | N3 | 178.0° | 179.8° |
| C8 | C6 | C5 | C9 | 101.6° | 122.8° |
| C8 | C6 | C5 | C7 | 128.0° | 120.0° |
| C8 | C6 | C5 | H16 | 115.9° | 120.0° |
| C8 | C6 | C5 | C | 78.5° | 57.2° |
| C8 | C6 | C7 | H16 | 114.9° | 120.0° |
| C8 | C6 | C7 | H17 | 180.0° | 60.0° |
| C8 | C6 | C7 | H18 | 60.0° | 180.0° |
| C8 | C6 | C7 | H19 | 60.0° | 60.1° |
| C6 | C8 | H20 | H21 | 120.0° | 120.0° |
| C6 | C8 | H20 | H22 | 120.0° | 120.0° |
| C6 | C8 | H21 | H22 | 120.0° | 120.0° |
| C9 | C5 | C6 | C | 179.9° | 180.0° |
| C9 | C5 | C6 | C7 | 130.4° | 117.2° |
| C9 | C5 | C | N | 1.0° | 0.0° |
| C9 | C5 | C | O | 175.1° | 180.0° |
| C9 | C5 | C6 | H16 | 14.3° | 2.9° |
| C5 | C9 | N1 | H15 | 178.8° | 179.5° |
| C2 | C1 | N | C | 174.9° | 180.0° |
| C2 | C1 | N | N3 | 3.0° | 0.2° |
| C1 | C2 | C4 | N3 | 1.5° | 0.2° |
| C1 | C2 | C4 | H14 | 178.5° | 180.0° |
| C2 | C1 | N1 | H15 | 2.7° | 0.3° |
| N | C1 | C2 | C4 | 2.6° | 0.0° |
| C1 | N | C | C5 | 3.9° | 0.2° |
| C1 | N | C | N3 | 177.7° | 179.7° |
| C1 | N | C | O | 172.4° | 179.7° |
| C1 | N | N3 | C4 | 2.0° | 0.4° |
| N | C1 | N1 | H15 | 178.6° | 179.8° |
| C2 | C4 | N3 | N | 0.3° | 0.4° |
| C2 | C4 | N3 | H14 | 180.0° | 179.8° |
| C5 | C6 | C7 | H16 | 116.3° | 120.0° |
| C6 | C5 | C | N | 178.8° | 180.0° |
| C6 | C5 | C | O | 5.0° | 0.0° |
| C5 | C6 | C7 | H17 | 51.1° | 180.0° |
| C5 | C6 | C7 | H18 | 171.1° | 60.0° |
| C5 | C6 | C7 | H19 | 68.8° | 59.9° |
| C5 | C6 | C8 | H20 | 180.0° | 60.0° |
| C5 | C6 | C8 | H21 | 60.0° | 180.0° |
| C5 | C6 | C8 | H22 | 60.0° | 60.0° |
| C | C5 | C6 | C7 | 49.5° | 62.8° |
| C5 | C | N | O | 176.3° | 180.0° |
| C5 | C | N | N3 | 178.4° | 180.0° |
| C | C5 | C6 | H16 | 165.6° | 177.1° |
| C6 | C7 | H17 | H18 | 120.0° | 120.0° |
| C6 | C7 | H17 | H19 | 120.0° | 120.0° |
| C6 | C7 | H18 | H19 | 120.0° | 119.9° |
| C7 | C6 | C8 | H20 | 50.7° | 180.0° |
| C7 | C6 | C8 | H21 | 170.8° | 60.0° |
| C7 | C6 | C8 | H22 | 69.2° | 60.0° |
| C | N | N3 | C4 | 175.9° | 179.9° |
| N3 | N | C | O | 5.3° | 0.0° |
| N | N3 | C4 | H14 | 179.7° | 179.9° |
| H2 | C12 | C13 | H3 | 58.2° | 61.4° |
| H2 | C12 | C13 | H4 | 177.9° | 178.6° |
| H2 | C12 | C18 | H11 | 58.7° | 178.6° |
| H2 | C12 | C18 | H12 | 178.3° | 61.4° |
| H3 | C13 | C14 | H5 | 64.1° | 54.8° |
| H3 | C13 | C14 | H6 | 55.4° | 65.5° |
| H4 | C13 | C14 | H5 | 55.6° | 174.9° |
| H4 | C13 | C14 | H6 | 175.1° | 54.6° |
| H9 | C17 | C18 | H11 | 63.3° | 54.5° |
| H9 | C17 | C18 | H12 | 56.3° | 65.6° |
| H10 | C17 | C18 | H11 | 56.2° | 174.9° |
| H10 | C17 | C18 | H12 | 175.9° | 54.8° |
| H16 | C6 | C7 | H17 | 65.2° | 60.0° |
| H16 | C6 | C7 | H18 | 54.8° | 60.0° |
| H16 | C6 | C7 | H19 | 174.8° | 180.0° |
| H16 | C6 | C8 | H20 | 64.0° | 60.0° |
| H16 | C6 | C8 | H21 | 56.1° | 60.0° |
| H16 | C6 | C8 | H22 | 176.0° | 180.0° |
| H17 | C7 | H18 | H19 | 120.0° | 120.1° |
| H20 | C8 | H21 | H22 | 120.0° | 120.0° |
