1B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C14 | sing | 1.53Å | 1.53Å | |
| CL2 | C20 | sing | 1.74Å | 1.73Å | |
| C14 | N13 | sing | 1.46Å | 1.47Å | |
| C14 | C26 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| N13 | C11 | sing | 1.35Å | 1.36Å | |
| C19 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C7 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C10 | sing | 1.47Å | 1.47Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| N16 | C23 | sing | 1.47Å | 1.47Å | |
| N16 | N15 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.48Å | 1.48Å | |
| C10 | N15 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | N9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C14 | N13 | 109.6° | 109.5° |
| C25 | C14 | C26 | 108.1° | 109.5° |
| C25 | C14 | H5 | 110.0° | 109.4° |
| C14 | C25 | H12 | 109.5° | 109.4° |
| C14 | C25 | H13 | 109.5° | 109.5° |
| C14 | C25 | H14 | 109.5° | 109.5° |
| CL2 | C20 | C21 | 120.5° | 119.7° |
| CL2 | C20 | C19 | 118.2° | 119.7° |
| N13 | C14 | C26 | 108.2° | 109.5° |
| C14 | N13 | C11 | 123.1° | 120.0° |
| C14 | N13 | H4 | 118.5° | 120.0° |
| N13 | C14 | H5 | 110.9° | 109.4° |
| C26 | C14 | H5 | 110.0° | 109.4° |
| C14 | C26 | H15 | 109.5° | 109.5° |
| C14 | C26 | H16 | 109.5° | 109.5° |
| C14 | C26 | H17 | 109.4° | 109.4° |
| C20 | C21 | C22 | 120.0° | 120.6° |
| C21 | C20 | C19 | 121.4° | 120.6° |
| C20 | C21 | H7 | 120.0° | 119.7° |
| C21 | C22 | C18 | 119.6° | 119.8° |
| C22 | C21 | H7 | 120.0° | 119.7° |
| C21 | C22 | H8 | 120.2° | 120.0° |
| C20 | C19 | C17 | 119.7° | 119.7° |
| C20 | C19 | H6 | 120.1° | 120.2° |
| C22 | C18 | C17 | 120.2° | 119.8° |
| C22 | C18 | C10 | 134.1° | 133.9° |
| C18 | C22 | H8 | 120.2° | 120.1° |
| N13 | C11 | O12 | 122.3° | 120.1° |
| N13 | C11 | C7 | 119.1° | 120.0° |
| C11 | N13 | H4 | 118.5° | 120.0° |
| C19 | C17 | C18 | 119.2° | 119.4° |
| C19 | C17 | N16 | 133.4° | 133.7° |
| C17 | C19 | H6 | 120.1° | 120.1° |
| O12 | C11 | C7 | 118.6° | 120.0° |
| C11 | C7 | C4 | 126.6° | 126.7° |
| C11 | C7 | C8 | 126.8° | 126.8° |
| C17 | C18 | C10 | 105.7° | 106.3° |
| C18 | C17 | N16 | 107.4° | 106.9° |
| C18 | C10 | C2 | 127.4° | 126.2° |
| C18 | C10 | N15 | 107.7° | 107.5° |
| C17 | N16 | C23 | 126.7° | 125.3° |
| C17 | N16 | N15 | 108.9° | 109.3° |
| C4 | C7 | C8 | 106.6° | 106.5° |
| C7 | C4 | N3 | 134.1° | 133.9° |
| C7 | C4 | C5 | 105.6° | 105.8° |
| C7 | C8 | N9 | 109.5° | 109.8° |
| C7 | C8 | H2 | 125.2° | 125.1° |
| C4 | N3 | C2 | 119.2° | 119.6° |
| N3 | C4 | C5 | 120.3° | 120.2° |
| N3 | C2 | C10 | 121.3° | 119.9° |
| N3 | C2 | C1 | 120.2° | 120.1° |
| C23 | N16 | N15 | 124.3° | 125.3° |
| N16 | C23 | H9 | 109.5° | 109.5° |
| N16 | C23 | H10 | 109.5° | 109.4° |
| N16 | C23 | H11 | 109.4° | 109.5° |
| N16 | N15 | C10 | 110.3° | 109.9° |
| C2 | C10 | N15 | 124.8° | 126.2° |
| C10 | C2 | C1 | 118.5° | 120.0° |
| C4 | C5 | N9 | 107.5° | 107.4° |
| C4 | C5 | N6 | 119.6° | 119.5° |
| C2 | C1 | N6 | 120.5° | 120.5° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C8 | N9 | C5 | 110.8° | 110.5° |
| N9 | C8 | H2 | 125.2° | 125.1° |
| C8 | N9 | H3 | 124.6° | 124.7° |
| N9 | C5 | N6 | 132.8° | 133.1° |
| C5 | N9 | H3 | 124.6° | 124.8° |
| C5 | N6 | C1 | 120.1° | 120.1° |
| N6 | C1 | H1 | 119.7° | 119.8° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H9 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.4° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H14 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C14 | N13 | C26 | 117.6° | 120.1° |
| C25 | C14 | N13 | H5 | 121.7° | 120.0° |
| C25 | C14 | C26 | H5 | 120.1° | 119.9° |
| C25 | C14 | N13 | C11 | 139.7° | 84.9° |
| C25 | C14 | N13 | H4 | 40.3° | 95.0° |
| C14 | C25 | H12 | H13 | 120.0° | 120.0° |
| C14 | C25 | H12 | H14 | 120.0° | 120.0° |
| C14 | C25 | H13 | H14 | 120.0° | 120.1° |
| C25 | C14 | C26 | H15 | 180.0° | 180.0° |
| C25 | C14 | C26 | H16 | 60.0° | 59.9° |
| C25 | C14 | C26 | H17 | 60.0° | 60.1° |
| CL2 | C20 | C21 | C19 | 180.0° | 179.9° |
| CL2 | C20 | C21 | C22 | 179.9° | 179.7° |
| CL2 | C20 | C19 | C17 | 179.9° | 180.0° |
| CL2 | C20 | C19 | H6 | 0.1° | 0.1° |
| CL2 | C20 | C21 | H7 | 0.1° | 0.1° |
| N13 | C14 | C26 | H5 | 121.3° | 120.0° |
| C14 | N13 | C11 | H4 | 180.0° | 179.9° |
| C14 | N13 | C11 | O12 | 0.5° | 0.1° |
| C14 | N13 | C11 | C7 | 178.5° | 180.0° |
| N13 | C14 | C25 | H12 | 180.0° | 60.0° |
| N13 | C14 | C25 | H13 | 60.0° | 180.0° |
| N13 | C14 | C25 | H14 | 60.0° | 59.9° |
| N13 | C14 | C26 | H15 | 61.4° | 59.9° |
| N13 | C14 | C26 | H16 | 178.6° | 180.0° |
| N13 | C14 | C26 | H17 | 58.6° | 60.0° |
| C26 | C14 | N13 | C11 | 102.7° | 155.0° |
| C26 | C14 | N13 | H4 | 77.3° | 25.1° |
| C26 | C14 | C25 | H12 | 62.3° | 60.1° |
| C26 | C14 | C25 | H13 | 177.7° | 59.9° |
| C26 | C14 | C25 | H14 | 57.7° | 180.0° |
| C14 | C26 | H15 | H16 | 120.0° | 120.1° |
| C14 | C26 | H15 | H17 | 120.0° | 119.9° |
| C14 | C26 | H16 | H17 | 120.0° | 120.0° |
| C20 | C21 | C22 | H7 | 180.0° | 179.6° |
| C20 | C21 | C22 | C18 | 0.3° | 0.5° |
| C21 | C20 | C19 | C17 | 0.1° | 0.1° |
| C21 | C20 | C19 | H6 | 179.8° | 179.9° |
| C20 | C21 | C22 | H8 | 179.7° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.5° |
| C21 | C22 | C18 | H8 | 180.0° | 179.6° |
| C21 | C22 | C18 | C17 | 0.3° | 0.2° |
| C21 | C22 | C18 | C10 | 179.9° | 179.3° |
| C20 | C19 | C17 | H6 | 180.0° | 180.0° |
| C20 | C19 | C17 | C18 | 0.2° | 0.2° |
| C20 | C19 | C17 | N16 | 179.9° | 180.0° |
| C19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C22 | C18 | C17 | C19 | 0.0° | 0.2° |
| C22 | C18 | C17 | C10 | 179.8° | 179.6° |
| C22 | C18 | C17 | N16 | 179.9° | 180.0° |
| C22 | C18 | C10 | C2 | 1.0° | 0.4° |
| C22 | C18 | C10 | N15 | 179.9° | 180.0° |
| C18 | C22 | C21 | H7 | 179.7° | 179.9° |
| N13 | C11 | O12 | C7 | 178.0° | 179.9° |
| N13 | C11 | C7 | C4 | 3.5° | 180.0° |
| N13 | C11 | C7 | C8 | 173.9° | 0.1° |
| C11 | N13 | C14 | H5 | 18.0° | 35.1° |
| C19 | C17 | C18 | N16 | 180.0° | 179.8° |
| C19 | C17 | C18 | C10 | 179.8° | 179.8° |
| C19 | C17 | N16 | C23 | 0.1° | 0.0° |
| C19 | C17 | N16 | N15 | 179.9° | 180.0° |
| O12 | C11 | C7 | C4 | 178.4° | 0.1° |
| O12 | C11 | C7 | C8 | 4.2° | 180.0° |
| O12 | C11 | N13 | H4 | 179.5° | 180.0° |
| C11 | C7 | C4 | C8 | 177.8° | 180.0° |
| C11 | C7 | C4 | N3 | 1.5° | 0.0° |
| C11 | C7 | C4 | C5 | 178.0° | 180.0° |
| C11 | C7 | C8 | N9 | 178.3° | 180.0° |
| C11 | C7 | C8 | H2 | 1.6° | 0.1° |
| C7 | C11 | N13 | H4 | 1.5° | 0.1° |
| C18 | C17 | N16 | C23 | 179.9° | 179.8° |
| C18 | C17 | N16 | N15 | 0.1° | 0.2° |
| C17 | C18 | C10 | C2 | 179.3° | 179.9° |
| C17 | C18 | C10 | N15 | 0.4° | 0.4° |
| C18 | C17 | C19 | H6 | 179.8° | 179.7° |
| C17 | C18 | C22 | H8 | 179.7° | 179.8° |
| C10 | C18 | C17 | N16 | 0.2° | 0.4° |
| C18 | C10 | C2 | N3 | 1.3° | 25.4° |
| C18 | C10 | N15 | N16 | 0.5° | 0.3° |
| C18 | C10 | C2 | N15 | 178.7° | 179.6° |
| C18 | C10 | C2 | C1 | 178.2° | 154.7° |
| C10 | C18 | C22 | H8 | 0.1° | 0.3° |
| C17 | N16 | C23 | N15 | 179.8° | 180.0° |
| C17 | N16 | N15 | C10 | 0.4° | 0.0° |
| N16 | C17 | C19 | H6 | 0.2° | 0.0° |
| C17 | N16 | C23 | H9 | 179.8° | 89.9° |
| C17 | N16 | C23 | H10 | 59.8° | 30.1° |
| C17 | N16 | C23 | H11 | 60.2° | 150.0° |
| C7 | C4 | N3 | C5 | 179.5° | 180.0° |
| C7 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | C7 | C8 | N9 | 0.5° | 0.0° |
| C7 | C4 | C5 | N9 | 0.2° | 0.0° |
| C7 | C4 | C5 | N6 | 179.9° | 180.0° |
| C4 | C7 | C8 | H2 | 179.5° | 179.9° |
| C8 | C7 | C4 | N3 | 179.4° | 180.0° |
| C8 | C7 | C4 | C5 | 0.2° | 0.0° |
| C7 | C8 | N9 | H2 | 180.0° | 179.9° |
| C7 | C8 | N9 | C5 | 0.6° | 0.0° |
| C7 | C8 | N9 | H3 | 179.4° | 180.0° |
| C4 | N3 | C2 | C10 | 179.5° | 180.0° |
| C4 | N3 | C2 | C1 | 0.1° | 0.1° |
| N3 | C4 | C5 | N9 | 179.8° | 180.0° |
| N3 | C4 | C5 | N6 | 0.5° | 0.0° |
| N3 | C2 | C10 | C1 | 179.5° | 179.9° |
| N3 | C2 | C10 | N15 | 180.0° | 155.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| N3 | C2 | C1 | N6 | 0.1° | 0.1° |
| N3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C23 | N16 | N15 | C10 | 179.7° | 180.0° |
| N16 | C23 | H9 | H10 | 120.0° | 120.0° |
| N16 | C23 | H9 | H11 | 120.0° | 120.1° |
| N16 | C23 | H10 | H11 | 120.0° | 120.0° |
| N16 | N15 | C10 | C2 | 179.5° | 180.0° |
| N15 | N16 | C23 | H9 | 0.0° | 90.1° |
| N15 | N16 | C23 | H10 | 120.0° | 150.0° |
| N15 | N16 | C23 | H11 | 120.0° | 30.0° |
| C10 | C2 | C1 | N6 | 179.6° | 180.0° |
| C10 | C2 | C1 | H1 | 0.4° | 0.3° |
| N15 | C10 | C2 | C1 | 0.6° | 24.9° |
| C4 | C5 | N9 | C8 | 0.5° | 0.0° |
| C4 | C5 | N9 | N6 | 179.6° | 180.0° |
| C4 | C5 | N6 | C1 | 0.5° | 0.0° |
| C4 | C5 | N9 | H3 | 179.5° | 180.0° |
| C2 | C1 | N6 | C5 | 0.3° | 0.0° |
| C2 | C1 | N6 | H1 | 180.0° | 179.7° |
| C8 | N9 | C5 | H3 | 180.0° | 180.0° |
| C8 | N9 | C5 | N6 | 179.9° | 180.0° |
| N9 | C5 | N6 | C1 | 179.9° | 180.0° |
| C5 | N9 | C8 | H2 | 179.3° | 179.9° |
| C5 | N6 | C1 | H1 | 179.7° | 179.8° |
| N6 | C5 | N9 | H3 | 0.1° | 0.0° |
| H2 | C8 | N9 | H3 | 0.7° | 0.1° |
| H4 | N13 | C14 | H5 | 162.0° | 145.1° |
| H5 | C14 | C25 | H12 | 57.8° | 180.0° |
| H5 | C14 | C25 | H13 | 62.2° | 60.0° |
| H5 | C14 | C25 | H14 | 177.8° | 60.1° |
| H5 | C14 | C26 | H15 | 59.9° | 60.0° |
| H5 | C14 | C26 | H16 | 60.1° | 60.0° |
| H5 | C14 | C26 | H17 | 179.9° | 180.0° |
| H7 | C21 | C22 | H8 | 0.3° | 0.4° |
| H9 | C23 | H10 | H11 | 120.0° | 120.0° |
| H12 | C25 | H13 | H14 | 120.0° | 120.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
