2B7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.51Å | 1.47Å | |
| C21 | C22 | doub | 1.31Å | 1.33Å | |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| N19 | C17 | sing | 1.35Å | 1.37Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | N16 | sing | 1.35Å | 1.39Å | |
| N16 | C14 | sing | 1.39Å | 1.37Å | |
| C14 | S13 | sing | 1.76Å | 1.74Å | Aromatic |
| C14 | N15 | doub | 1.29Å | 1.31Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
| N15 | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.42Å | |
| C12 | N6 | sing | 1.37Å | 1.38Å | |
| C10 | C9 | doub | 1.38Å | 1.35Å | |
| N6 | C5 | sing | 1.47Å | 1.46Å | |
| N6 | C7 | sing | 1.34Å | 1.37Å | |
| C9 | C7 | sing | 1.41Å | 1.50Å | |
| C9 | C23 | sing | 1.48Å | 1.47Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C23 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| N27 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 123.0° | 120.0° |
| C21 | C20 | N19 | 114.6° | 109.5° |
| C21 | C20 | H9 | 108.2° | 109.4° |
| C21 | C20 | H10 | 108.2° | 109.5° |
| C20 | C21 | H11 | 118.5° | 120.1° |
| C22 | C21 | H11 | 118.5° | 119.9° |
| C21 | C22 | H12 | 120.0° | 120.0° |
| C21 | C22 | H13 | 120.0° | 120.0° |
| C20 | N19 | C17 | 120.4° | 120.0° |
| N19 | C20 | H9 | 108.2° | 109.5° |
| N19 | C20 | H10 | 108.2° | 109.5° |
| C20 | N19 | H20 | 119.8° | 119.9° |
| N19 | C17 | O18 | 124.9° | 120.0° |
| N19 | C17 | N16 | 113.3° | 120.0° |
| C17 | N19 | H20 | 119.8° | 120.1° |
| O18 | C17 | N16 | 121.8° | 120.0° |
| C17 | N16 | C14 | 121.1° | 120.0° |
| C17 | N16 | H19 | 119.5° | 120.0° |
| N16 | C14 | S13 | 122.4° | 124.9° |
| N16 | C14 | N15 | 121.3° | 124.9° |
| C14 | N16 | H19 | 119.5° | 120.0° |
| S13 | C14 | N15 | 116.2° | 110.2° |
| C14 | S13 | C12 | 87.0° | 90.5° |
| C14 | N15 | C11 | 110.3° | 117.8° |
| S13 | C12 | C11 | 111.7° | 108.4° |
| S13 | C12 | N6 | 123.9° | 130.7° |
| N15 | C11 | C12 | 114.8° | 113.1° |
| N15 | C11 | C10 | 126.9° | 128.5° |
| C3 | C2 | C4 | 109.6° | 109.4° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C4 | C2 | C1 | 107.7° | 109.5° |
| C2 | C4 | C5 | 111.7° | 109.5° |
| C4 | C2 | H4 | 109.4° | 109.5° |
| C2 | C4 | H15 | 108.9° | 109.5° |
| C2 | C4 | H16 | 108.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C4 | C5 | N6 | 113.8° | 109.4° |
| C5 | C4 | H15 | 108.9° | 109.5° |
| C5 | C4 | H16 | 108.9° | 109.4° |
| C4 | C5 | H17 | 108.4° | 109.4° |
| C4 | C5 | H18 | 108.4° | 109.5° |
| C12 | C11 | C10 | 118.3° | 118.5° |
| C11 | C12 | N6 | 124.4° | 120.9° |
| C11 | C10 | C9 | 120.7° | 119.7° |
| C11 | C10 | H8 | 119.6° | 120.1° |
| C12 | N6 | C5 | 122.4° | 119.4° |
| C12 | N6 | C7 | 118.8° | 121.3° |
| C10 | C9 | C7 | 119.5° | 119.6° |
| C10 | C9 | C23 | 121.4° | 120.2° |
| C9 | C10 | H8 | 119.7° | 120.2° |
| C5 | N6 | C7 | 118.8° | 119.4° |
| N6 | C5 | H17 | 108.4° | 109.5° |
| N6 | C5 | H18 | 108.4° | 109.5° |
| N6 | C7 | C9 | 118.3° | 120.0° |
| N6 | C7 | O8 | 120.0° | 120.0° |
| C7 | C9 | C23 | 119.1° | 120.2° |
| C9 | C7 | O8 | 121.7° | 120.0° |
| C9 | C23 | C24 | 118.7° | 120.5° |
| C9 | C23 | C28 | 122.6° | 120.6° |
| C24 | C23 | C28 | 118.7° | 118.9° |
| C23 | C24 | C25 | 117.0° | 118.3° |
| C23 | C24 | H14 | 121.5° | 120.9° |
| C23 | C28 | N27 | 126.6° | 120.6° |
| C23 | C28 | H23 | 116.7° | 119.7° |
| C24 | C25 | C26 | 119.2° | 119.3° |
| C25 | C24 | H14 | 121.5° | 120.8° |
| C24 | C25 | H21 | 120.4° | 120.3° |
| C28 | N27 | C26 | 112.3° | 121.9° |
| N27 | C28 | H23 | 116.7° | 119.7° |
| C25 | C26 | N27 | 126.1° | 121.0° |
| C26 | C25 | H21 | 120.4° | 120.4° |
| C25 | C26 | H22 | 116.9° | 119.5° |
| N27 | C26 | H22 | 116.9° | 119.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H12 | C22 | H13 | 120.0° | 120.0° |
| H15 | C4 | H16 | 109.4° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H11 | 180.0° | 179.9° |
| C21 | C20 | N19 | H9 | 120.7° | 120.0° |
| C21 | C20 | N19 | H10 | 120.8° | 120.1° |
| C21 | C20 | N19 | C17 | 132.8° | 179.9° |
| C21 | C20 | H9 | H10 | 117.7° | 120.0° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C20 | C21 | C22 | H13 | 0.0° | 0.0° |
| C21 | C20 | N19 | H20 | 47.3° | 0.0° |
| C22 | C21 | C20 | N19 | 0.5° | 125.0° |
| C22 | C21 | C20 | H9 | 120.2° | 115.0° |
| C22 | C21 | C20 | H10 | 121.3° | 4.9° |
| C21 | C22 | H12 | H13 | 180.0° | 179.9° |
| C20 | N19 | C17 | H20 | 180.0° | 179.9° |
| C20 | N19 | C17 | O18 | 10.2° | 0.1° |
| C20 | N19 | C17 | N16 | 169.7° | 180.0° |
| N19 | C20 | H9 | H10 | 117.7° | 120.0° |
| N19 | C20 | C21 | H11 | 179.5° | 54.9° |
| N19 | C17 | O18 | N16 | 179.9° | 179.9° |
| N19 | C17 | N16 | C14 | 178.9° | 179.9° |
| C17 | N19 | C20 | H9 | 106.5° | 59.9° |
| C17 | N19 | C20 | H10 | 12.0° | 60.0° |
| N19 | C17 | N16 | H19 | 1.1° | 0.1° |
| O18 | C17 | N16 | C14 | 1.2° | 0.0° |
| O18 | C17 | N16 | H19 | 178.8° | 180.0° |
| O18 | C17 | N19 | H20 | 169.8° | 180.0° |
| C17 | N16 | C14 | H19 | 180.0° | 180.0° |
| C17 | N16 | C14 | S13 | 7.2° | 180.0° |
| C17 | N16 | C14 | N15 | 174.4° | 0.6° |
| N16 | C17 | N19 | H20 | 10.3° | 0.1° |
| N16 | C14 | S13 | N15 | 178.5° | 179.5° |
| N16 | C14 | S13 | C12 | 179.2° | 180.0° |
| N16 | C14 | N15 | C11 | 178.8° | 179.6° |
| S13 | C14 | N15 | C11 | 0.2° | 0.9° |
| C14 | S13 | C12 | C11 | 0.9° | 0.0° |
| C14 | S13 | C12 | N6 | 180.0° | 179.4° |
| S13 | C14 | N16 | H19 | 172.8° | 0.0° |
| N15 | C14 | S13 | C12 | 0.6° | 0.5° |
| C14 | N15 | C11 | C12 | 0.5° | 0.9° |
| C14 | N15 | C11 | C10 | 179.0° | 179.6° |
| N15 | C14 | N16 | H19 | 5.6° | 179.4° |
| S13 | C12 | C11 | N15 | 1.0° | 0.5° |
| S13 | C12 | C11 | N6 | 179.1° | 179.5° |
| S13 | C12 | C11 | C10 | 179.6° | 180.0° |
| S13 | C12 | N6 | C5 | 1.8° | 0.4° |
| S13 | C12 | N6 | C7 | 179.7° | 179.9° |
| N15 | C11 | C12 | C10 | 178.6° | 179.5° |
| N15 | C11 | C12 | N6 | 179.9° | 180.0° |
| N15 | C11 | C10 | C9 | 178.9° | 179.6° |
| N15 | C11 | C10 | H8 | 1.1° | 0.4° |
| C3 | C2 | C4 | C1 | 120.9° | 120.0° |
| C3 | C2 | C4 | H4 | 120.1° | 120.0° |
| C3 | C2 | C1 | H4 | 121.1° | 120.0° |
| C3 | C2 | C4 | C5 | 73.4° | 175.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H15 | 46.9° | 55.0° |
| C3 | C2 | C4 | H16 | 166.2° | 65.1° |
| C4 | C2 | C1 | H4 | 118.9° | 120.0° |
| C2 | C4 | C5 | H15 | 120.4° | 120.1° |
| C2 | C4 | C5 | H16 | 120.4° | 120.0° |
| C2 | C4 | C5 | N6 | 166.3° | 180.0° |
| C4 | C2 | C1 | H1 | 60.0° | 180.0° |
| C4 | C2 | C1 | H2 | 180.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H5 | 180.0° | 60.0° |
| C4 | C2 | C3 | H6 | 60.0° | 180.0° |
| C4 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | C4 | H15 | H16 | 119.0° | 120.0° |
| C2 | C4 | C5 | H17 | 73.0° | 60.1° |
| C2 | C4 | C5 | H18 | 45.7° | 60.0° |
| C1 | C2 | C4 | C5 | 47.4° | 65.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 61.1° | 180.0° |
| C1 | C2 | C3 | H6 | 178.9° | 60.0° |
| C1 | C2 | C3 | H7 | 58.9° | 60.0° |
| C1 | C2 | C4 | H15 | 167.8° | 175.0° |
| C1 | C2 | C4 | H16 | 72.9° | 54.9° |
| C4 | C5 | N6 | C12 | 82.3° | 90.3° |
| C4 | C5 | N6 | H17 | 120.6° | 119.9° |
| C4 | C5 | N6 | H18 | 120.6° | 120.0° |
| C4 | C5 | N6 | C7 | 99.9° | 90.0° |
| C5 | C4 | C2 | H4 | 166.4° | 55.0° |
| C5 | C4 | H15 | H16 | 119.0° | 119.9° |
| C4 | C5 | H17 | H18 | 118.1° | 120.1° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C11 | C12 | N6 | C5 | 179.1° | 179.8° |
| C11 | C12 | N6 | C7 | 1.3° | 0.5° |
| C12 | C11 | C10 | H8 | 179.5° | 179.8° |
| C10 | C11 | C12 | N6 | 1.3° | 0.5° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C7 | 0.1° | 0.1° |
| C11 | C10 | C9 | C23 | 179.3° | 180.0° |
| C12 | N6 | C5 | C7 | 177.8° | 179.7° |
| C12 | N6 | C7 | C9 | 0.6° | 0.3° |
| C12 | N6 | C7 | O8 | 179.6° | 179.7° |
| C12 | N6 | C5 | H17 | 157.1° | 29.6° |
| C12 | N6 | C5 | H18 | 38.3° | 149.7° |
| C10 | C9 | C7 | N6 | 0.1° | 0.0° |
| C10 | C9 | C7 | C23 | 179.2° | 179.9° |
| C10 | C9 | C7 | O8 | 179.7° | 180.0° |
| C10 | C9 | C23 | C24 | 127.4° | 64.9° |
| C10 | C9 | C23 | C28 | 53.3° | 115.1° |
| C5 | N6 | C7 | C9 | 178.5° | 179.9° |
| C5 | N6 | C7 | O8 | 1.7° | 0.0° |
| N6 | C5 | C4 | H15 | 46.0° | 60.0° |
| N6 | C5 | C4 | H16 | 73.3° | 60.0° |
| N6 | C5 | H17 | H18 | 118.0° | 120.0° |
| N6 | C7 | C9 | O8 | 179.8° | 179.9° |
| N6 | C7 | C9 | C23 | 179.3° | 180.0° |
| C7 | N6 | C5 | H17 | 20.8° | 150.0° |
| C7 | N6 | C5 | H18 | 139.5° | 30.0° |
| C7 | C9 | C23 | C24 | 51.8° | 115.0° |
| C7 | C9 | C23 | C28 | 127.5° | 65.0° |
| C7 | C9 | C10 | H8 | 179.9° | 179.9° |
| C23 | C9 | C7 | O8 | 0.5° | 0.1° |
| C9 | C23 | C24 | C28 | 179.3° | 180.0° |
| C9 | C23 | C24 | C25 | 178.9° | 180.0° |
| C9 | C23 | C28 | N27 | 178.6° | 179.4° |
| C23 | C9 | C10 | H8 | 0.7° | 0.0° |
| C9 | C23 | C24 | H14 | 1.1° | 0.3° |
| C9 | C23 | C28 | H23 | 1.4° | 0.0° |
| C23 | C24 | C25 | H14 | 180.0° | 179.8° |
| C24 | C23 | C28 | N27 | 0.6° | 0.6° |
| C23 | C24 | C25 | C26 | 0.3° | 0.2° |
| C23 | C24 | C25 | H21 | 179.7° | 179.7° |
| C24 | C23 | C28 | H23 | 179.4° | 180.0° |
| C28 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C28 | N27 | H23 | 180.0° | 179.5° |
| C23 | C28 | N27 | C26 | 0.2° | 0.9° |
| C28 | C23 | C24 | H14 | 179.7° | 179.7° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C24 | C25 | C26 | N27 | 0.7° | 0.1° |
| C24 | C25 | C26 | H22 | 179.3° | 180.0° |
| C28 | N27 | C26 | C25 | 0.5° | 0.6° |
| C28 | N27 | C26 | H22 | 179.5° | 179.4° |
| C25 | C26 | N27 | H22 | 180.0° | 179.9° |
| C26 | C25 | C24 | H14 | 179.7° | 180.0° |
| N27 | C26 | C25 | H21 | 179.2° | 180.0° |
| C26 | N27 | C28 | H23 | 179.8° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 58.9° | 60.0° |
| H2 | C1 | C2 | H4 | 61.1° | 60.0° |
| H3 | C1 | C2 | H4 | 179.0° | 180.0° |
| H4 | C2 | C3 | H5 | 60.0° | 60.0° |
| H4 | C2 | C3 | H6 | 60.0° | 60.0° |
| H4 | C2 | C3 | H7 | 179.9° | 180.0° |
| H4 | C2 | C4 | H15 | 73.2° | 65.0° |
| H4 | C2 | C4 | H16 | 46.1° | 174.9° |
| H5 | C3 | H6 | H7 | 119.9° | 120.0° |
| H9 | C20 | C21 | H11 | 59.8° | 65.1° |
| H9 | C20 | N19 | H20 | 73.5° | 120.0° |
| H10 | C20 | C21 | H11 | 58.7° | 175.0° |
| H10 | C20 | N19 | H20 | 168.0° | 120.1° |
| H11 | C21 | C22 | H12 | 0.0° | 0.0° |
| H11 | C21 | C22 | H13 | 180.0° | 179.9° |
| H14 | C24 | C25 | H21 | 0.3° | 0.1° |
| H15 | C4 | C5 | H17 | 166.6° | 60.0° |
| H15 | C4 | C5 | H18 | 74.7° | 180.0° |
| H16 | C4 | C5 | H17 | 47.3° | 180.0° |
| H16 | C4 | C5 | H18 | 166.1° | 60.0° |
| H21 | C25 | C26 | H22 | 0.8° | 0.1° |
