7B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C2 | sing | 1.48Å | 1.47Å | |
| O1 | C2 | doub | 1.22Å | 1.20Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | C4 | sing | 1.38Å | 1.38Å | |
| C4 | O8 | sing | 1.34Å | 1.56Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.43Å | Aromatic |
| O8 | C7 | sing | 1.35Å | 1.32Å | Aromatic |
| N5 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.78Å | |
| N14 | S12 | sing | 1.66Å | 1.64Å | |
| O15 | S12 | doub | 1.42Å | 1.46Å | |
| S12 | O13 | doub | 1.42Å | 1.45Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 121.2° | 120.3° |
| C20 | C21 | C22 | 119.4° | 120.2° |
| C21 | C20 | H1 | 119.4° | 119.8° |
| C20 | C21 | H3 | 120.3° | 119.9° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C20 | H1 | 119.4° | 119.8° |
| C20 | C19 | H2 | 120.2° | 119.9° |
| C21 | C22 | C17 | 118.7° | 119.8° |
| C22 | C21 | H3 | 120.3° | 120.0° |
| C21 | C22 | H5 | 120.6° | 120.1° |
| C19 | C18 | C17 | 119.2° | 119.9° |
| C18 | C19 | H2 | 120.2° | 119.9° |
| C19 | C18 | H4 | 120.4° | 120.1° |
| C22 | C17 | C18 | 121.9° | 119.7° |
| C22 | C17 | C2 | 121.6° | 120.1° |
| C17 | C22 | H5 | 120.6° | 120.1° |
| C18 | C17 | C2 | 116.6° | 120.1° |
| C17 | C18 | H4 | 120.4° | 120.1° |
| C17 | C2 | O1 | 128.5° | 120.0° |
| C17 | C2 | N3 | 108.5° | 120.0° |
| O1 | C2 | N3 | 123.0° | 120.0° |
| C2 | N3 | C4 | 123.3° | 120.0° |
| C2 | N3 | H11 | 118.4° | 120.0° |
| N3 | C4 | O8 | 123.5° | 125.0° |
| N3 | C4 | N5 | 130.4° | 124.9° |
| C4 | N3 | H11 | 118.3° | 120.0° |
| O8 | C4 | N5 | 104.8° | 110.1° |
| C4 | O8 | C7 | 105.7° | 108.2° |
| C4 | N5 | C6 | 105.8° | 108.7° |
| O8 | C7 | C6 | 111.3° | 106.4° |
| O8 | C7 | C9 | 126.5° | 133.8° |
| N5 | C6 | C7 | 111.8° | 106.6° |
| N5 | C6 | C16 | 126.1° | 133.7° |
| C6 | C7 | C9 | 122.1° | 119.8° |
| C7 | C6 | C16 | 122.1° | 119.7° |
| C7 | C9 | C10 | 116.9° | 119.9° |
| C7 | C9 | H6 | 121.6° | 120.1° |
| C6 | C16 | C11 | 115.2° | 119.8° |
| C6 | C16 | H8 | 122.4° | 120.1° |
| C9 | C10 | C11 | 121.5° | 120.4° |
| C10 | C9 | H6 | 121.6° | 120.0° |
| C9 | C10 | H7 | 119.2° | 119.8° |
| C16 | C11 | C10 | 122.2° | 120.4° |
| C16 | C11 | S12 | 121.5° | 119.9° |
| C11 | C16 | H8 | 122.4° | 120.1° |
| C10 | C11 | S12 | 116.3° | 119.8° |
| C11 | C10 | H7 | 119.3° | 119.7° |
| C11 | S12 | N14 | 108.9° | 107.2° |
| C11 | S12 | O15 | 105.3° | 106.4° |
| C11 | S12 | O13 | 106.6° | 106.4° |
| N14 | S12 | O15 | 109.9° | 106.4° |
| N14 | S12 | O13 | 108.8° | 106.4° |
| S12 | N14 | H9 | 109.5° | 120.0° |
| S12 | N14 | H10 | 109.5° | 120.0° |
| O15 | S12 | O13 | 117.0° | 123.1° |
| H9 | N14 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H1 | 180.0° | 179.6° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C21 | C20 | C19 | H2 | 179.8° | 180.0° |
| C20 | C21 | C22 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | H2 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.1° |
| C19 | C20 | C21 | H3 | 179.9° | 180.0° |
| C20 | C19 | C18 | H4 | 179.6° | 179.9° |
| C21 | C22 | C17 | H5 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.0° | 0.0° |
| C21 | C22 | C17 | C2 | 179.0° | 179.9° |
| C22 | C21 | C20 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 0.2° | 0.1° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | C2 | 179.2° | 180.0° |
| C18 | C19 | C20 | H1 | 179.8° | 179.7° |
| C22 | C17 | C18 | C2 | 179.0° | 179.9° |
| C22 | C17 | C2 | O1 | 153.6° | 180.0° |
| C22 | C17 | C2 | N3 | 28.3° | 0.0° |
| C17 | C22 | C21 | H3 | 180.0° | 179.9° |
| C22 | C17 | C18 | H4 | 179.7° | 180.0° |
| C18 | C17 | C2 | O1 | 27.4° | 0.1° |
| C18 | C17 | C2 | N3 | 150.7° | 180.0° |
| C17 | C18 | C19 | H2 | 179.7° | 180.0° |
| C18 | C17 | C22 | H5 | 180.0° | 180.0° |
| C17 | C2 | O1 | N3 | 177.8° | 179.9° |
| C17 | C2 | N3 | C4 | 171.8° | 180.0° |
| C2 | C17 | C18 | H4 | 0.8° | 0.1° |
| C2 | C17 | C22 | H5 | 1.0° | 0.1° |
| C17 | C2 | N3 | H11 | 8.3° | 0.0° |
| O1 | C2 | N3 | C4 | 6.4° | 0.0° |
| O1 | C2 | N3 | H11 | 173.5° | 179.9° |
| C2 | N3 | C4 | H11 | 180.0° | 180.0° |
| C2 | N3 | C4 | O8 | 164.2° | 0.0° |
| C2 | N3 | C4 | N5 | 30.8° | 179.9° |
| N3 | C4 | O8 | N5 | 168.2° | 180.0° |
| N3 | C4 | O8 | C7 | 175.0° | 180.0° |
| N3 | C4 | N5 | C6 | 174.3° | 180.0° |
| O8 | C4 | N5 | C6 | 7.2° | 0.1° |
| C4 | O8 | C7 | C6 | 3.5° | 0.0° |
| C4 | O8 | C7 | C9 | 176.5° | 180.0° |
| O8 | C4 | N3 | H11 | 15.7° | 179.9° |
| N5 | C4 | O8 | C7 | 6.7° | 0.0° |
| C4 | N5 | C6 | C7 | 5.6° | 0.1° |
| C4 | N5 | C6 | C16 | 176.7° | 179.4° |
| N5 | C4 | N3 | H11 | 149.2° | 0.1° |
| O8 | C7 | C6 | N5 | 1.1° | 0.1° |
| O8 | C7 | C6 | C9 | 180.0° | 180.0° |
| O8 | C7 | C6 | C16 | 178.9° | 179.5° |
| O8 | C7 | C9 | C10 | 179.7° | 180.0° |
| O8 | C7 | C9 | H6 | 0.3° | 0.2° |
| N5 | C6 | C7 | C16 | 177.8° | 179.5° |
| N5 | C6 | C7 | C9 | 178.8° | 180.0° |
| N5 | C6 | C16 | C11 | 179.7° | 180.0° |
| N5 | C6 | C16 | H8 | 0.3° | 0.5° |
| C6 | C7 | C9 | C10 | 0.3° | 0.1° |
| C7 | C6 | C16 | C11 | 2.3° | 0.7° |
| C6 | C7 | C9 | H6 | 179.7° | 179.7° |
| C7 | C6 | C16 | H8 | 177.8° | 179.7° |
| C9 | C7 | C6 | C16 | 1.1° | 0.5° |
| C7 | C9 | C10 | H6 | 180.0° | 179.8° |
| C7 | C9 | C10 | C11 | 0.4° | 0.2° |
| C7 | C9 | C10 | H7 | 179.6° | 179.8° |
| C6 | C16 | C11 | H8 | 180.0° | 179.5° |
| C6 | C16 | C11 | C10 | 2.2° | 0.4° |
| C6 | C16 | C11 | S12 | 179.6° | 179.5° |
| C9 | C10 | C11 | C16 | 0.9° | 0.1° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | S12 | 178.4° | 180.0° |
| C16 | C11 | C10 | S12 | 177.5° | 179.9° |
| C16 | C11 | S12 | N14 | 127.5° | 89.9° |
| C16 | C11 | S12 | O15 | 9.7° | 156.5° |
| C16 | C11 | S12 | O13 | 115.2° | 23.6° |
| C16 | C11 | C10 | H7 | 179.1° | 180.0° |
| C10 | C11 | S12 | N14 | 55.0° | 90.0° |
| C10 | C11 | S12 | O15 | 172.8° | 23.6° |
| C10 | C11 | S12 | O13 | 62.3° | 156.5° |
| C11 | C10 | C9 | H6 | 179.6° | 180.0° |
| C10 | C11 | C16 | H8 | 177.9° | 180.0° |
| C11 | S12 | N14 | O15 | 114.8° | 113.6° |
| C11 | S12 | N14 | O13 | 115.9° | 113.5° |
| C11 | S12 | O15 | O13 | 118.1° | 122.9° |
| S12 | C11 | C10 | H7 | 1.6° | 0.0° |
| S12 | C11 | C16 | H8 | 0.5° | 0.0° |
| C11 | S12 | N14 | H9 | 180.0° | 0.0° |
| C11 | S12 | N14 | H10 | 60.0° | 180.0° |
| N14 | S12 | O15 | O13 | 124.7° | 122.9° |
| S12 | N14 | H9 | H10 | 120.0° | 179.9° |
| O15 | S12 | N14 | H9 | 65.1° | 113.5° |
| O15 | S12 | N14 | H10 | 54.8° | 66.4° |
| O13 | S12 | N14 | H9 | 64.2° | 113.6° |
| O13 | S12 | N14 | H10 | 175.9° | 66.5° |
| H1 | C20 | C19 | H2 | 0.2° | 0.4° |
| H1 | C20 | C21 | H3 | 0.1° | 0.4° |
| H2 | C19 | C18 | H4 | 0.3° | 0.0° |
| H3 | C21 | C22 | H5 | 0.0° | 0.1° |
| H6 | C9 | C10 | H7 | 0.4° | 0.0° |
