6BZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C32 | sing | 1.46Å | 1.46Å | |
| N31 | C21 | sing | 1.38Å | 1.38Å | |
| N20 | C21 | doub | 1.33Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| N22 | C23 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.41Å | |
| C23 | N24 | sing | 1.37Å | 1.37Å | |
| C17 | C16 | doub | 1.37Å | 1.37Å | |
| N24 | C27 | sing | 1.46Å | 1.47Å | |
| N24 | C25 | sing | 1.35Å | 1.35Å | |
| C16 | C25 | sing | 1.46Å | 1.46Å | |
| C16 | C12 | sing | 1.48Å | 1.48Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.73Å | |
| C29 | N30 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N5 | sing | 1.40Å | 1.40Å | |
| C6 | N5 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.36Å | 1.36Å | |
| N5 | C3 | sing | 1.35Å | 1.35Å | |
| C7 | N8 | sing | 1.33Å | 1.33Å | |
| C3 | O4 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | sing | 1.41Å | 1.42Å | |
| N8 | C2 | doub | 1.31Å | 1.31Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N30 | H17 | sing | 1.01Å | 1.00Å | |
| N30 | H18 | sing | 1.01Å | 1.00Å | |
| N31 | H20 | sing | 0.97Å | 1.00Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | N31 | C21 | 120.0° | 120.0° |
| C32 | N31 | H20 | 106.8° | 120.1° |
| N31 | C32 | H21 | 109.5° | 109.4° |
| N31 | C32 | H22 | 109.5° | 109.5° |
| N31 | C32 | H23 | 109.5° | 109.4° |
| N31 | C21 | N20 | 118.6° | 118.8° |
| N31 | C21 | N22 | 119.0° | 118.8° |
| C21 | N31 | H20 | 106.8° | 119.9° |
| C21 | N20 | C19 | 120.9° | 121.2° |
| N20 | C21 | N22 | 122.5° | 122.4° |
| N20 | C19 | C18 | 118.8° | 118.6° |
| N20 | C19 | H10 | 120.6° | 120.7° |
| C21 | N22 | C23 | 120.7° | 120.5° |
| C19 | C18 | C23 | 118.6° | 118.5° |
| C19 | C18 | C17 | 120.9° | 121.3° |
| C18 | C19 | H10 | 120.6° | 120.7° |
| N22 | C23 | C18 | 118.5° | 118.7° |
| N22 | C23 | N24 | 121.4° | 120.9° |
| C23 | C18 | C17 | 120.5° | 120.2° |
| C18 | C23 | N24 | 120.1° | 120.4° |
| C18 | C17 | C16 | 119.1° | 119.0° |
| C18 | C17 | H9 | 120.5° | 120.5° |
| C23 | N24 | C27 | 120.0° | 119.7° |
| C23 | N24 | C25 | 120.6° | 120.7° |
| C17 | C16 | C25 | 119.1° | 119.4° |
| C17 | C16 | C12 | 120.5° | 120.3° |
| C16 | C17 | H9 | 120.4° | 120.5° |
| C27 | N24 | C25 | 119.5° | 119.6° |
| N24 | C27 | C28 | 111.6° | 109.5° |
| N24 | C27 | H11 | 109.0° | 109.5° |
| N24 | C27 | H12 | 108.9° | 109.4° |
| N24 | C25 | C16 | 120.6° | 120.4° |
| N24 | C25 | O26 | 120.0° | 119.8° |
| C25 | C16 | C12 | 120.4° | 120.4° |
| C16 | C25 | O26 | 119.4° | 119.8° |
| C16 | C12 | C11 | 119.7° | 120.0° |
| C16 | C12 | C13 | 121.0° | 120.1° |
| C27 | C28 | C29 | 110.2° | 109.5° |
| C28 | C27 | H11 | 108.9° | 109.5° |
| C28 | C27 | H12 | 108.9° | 109.4° |
| C27 | C28 | H13 | 109.3° | 109.5° |
| C27 | C28 | H14 | 109.3° | 109.4° |
| C28 | C29 | N30 | 109.0° | 109.5° |
| C29 | C28 | H13 | 109.3° | 109.5° |
| C29 | C28 | H14 | 109.3° | 109.4° |
| C28 | C29 | H15 | 109.6° | 109.5° |
| C28 | C29 | H16 | 109.6° | 109.4° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C12 | C11 | H3 | 119.8° | 120.0° |
| C12 | C13 | CL1 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| CL1 | C13 | C14 | 119.9° | 120.0° |
| N30 | C29 | H15 | 109.6° | 109.5° |
| N30 | C29 | H16 | 109.6° | 109.5° |
| C29 | N30 | H17 | 109.5° | 111.0° |
| C29 | N30 | H18 | 109.4° | 111.0° |
| C11 | C10 | C9 | 120.2° | 120.1° |
| C10 | C11 | H3 | 119.8° | 120.0° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C13 | C14 | C9 | 120.4° | 120.0° |
| C13 | C14 | H1 | 119.8° | 120.0° |
| C10 | C9 | C14 | 119.6° | 120.1° |
| C10 | C9 | N5 | 120.8° | 119.9° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C14 | C9 | N5 | 119.7° | 119.9° |
| C9 | C14 | H1 | 119.8° | 119.9° |
| C9 | N5 | C6 | 121.0° | 120.4° |
| C9 | N5 | C3 | 120.0° | 120.4° |
| N5 | C6 | C7 | 120.3° | 120.0° |
| C6 | N5 | C3 | 118.9° | 119.2° |
| N5 | C6 | H2 | 119.9° | 120.0° |
| C6 | C7 | N8 | 121.0° | 121.0° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H4 | 119.5° | 119.5° |
| N5 | C3 | O4 | 120.0° | 120.4° |
| N5 | C3 | C2 | 119.2° | 119.1° |
| C7 | N8 | C2 | 120.6° | 120.9° |
| N8 | C7 | H4 | 119.5° | 119.5° |
| O4 | C3 | C2 | 120.8° | 120.5° |
| C3 | C2 | N8 | 120.0° | 119.9° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| N8 | C2 | C1 | 120.0° | 120.1° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | N30 | H18 | 109.5° | 111.0° |
| H21 | C32 | H22 | 109.4° | 109.5° |
| H21 | C32 | H23 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | N31 | C21 | H20 | 121.5° | 180.0° |
| C32 | N31 | C21 | N20 | 170.6° | 0.1° |
| C32 | N31 | C21 | N22 | 9.5° | 180.0° |
| N31 | C32 | H21 | H22 | 120.0° | 120.0° |
| N31 | C32 | H21 | H23 | 120.0° | 120.0° |
| N31 | C32 | H22 | H23 | 120.0° | 120.0° |
| N31 | C21 | N20 | N22 | 179.9° | 179.9° |
| N31 | C21 | N20 | C19 | 179.9° | 179.9° |
| N31 | C21 | N22 | C23 | 179.9° | 180.0° |
| C21 | N31 | C32 | H21 | 180.0° | 60.0° |
| C21 | N31 | C32 | H22 | 60.0° | 59.9° |
| C21 | N31 | C32 | H23 | 60.0° | 179.9° |
| C21 | N20 | C19 | C18 | 0.1° | 0.0° |
| N20 | C21 | N22 | C23 | 0.2° | 0.1° |
| C21 | N20 | C19 | H10 | 180.0° | 180.0° |
| N20 | C21 | N31 | H20 | 49.1° | 180.0° |
| C19 | N20 | C21 | N22 | 0.0° | 0.0° |
| N20 | C19 | C18 | H10 | 180.0° | 180.0° |
| N20 | C19 | C18 | C23 | 0.0° | 0.0° |
| N20 | C19 | C18 | C17 | 179.3° | 180.0° |
| C21 | N22 | C23 | C18 | 0.2° | 0.1° |
| C21 | N22 | C23 | N24 | 179.9° | 180.0° |
| N22 | C21 | N31 | H20 | 131.0° | 0.1° |
| C19 | C18 | C23 | N22 | 0.2° | 0.0° |
| C19 | C18 | C23 | C17 | 179.3° | 180.0° |
| C19 | C18 | C23 | N24 | 179.9° | 179.9° |
| C19 | C18 | C17 | C16 | 179.6° | 180.0° |
| C19 | C18 | C17 | H9 | 0.4° | 0.0° |
| N22 | C23 | C18 | N24 | 179.7° | 179.9° |
| N22 | C23 | C18 | C17 | 179.5° | 180.0° |
| N22 | C23 | N24 | C27 | 1.2° | 0.1° |
| N22 | C23 | N24 | C25 | 179.9° | 179.9° |
| C23 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C23 | N24 | C27 | 178.5° | 180.0° |
| C18 | C23 | N24 | C25 | 0.4° | 0.2° |
| C23 | C18 | C17 | H9 | 179.7° | 180.0° |
| C23 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C23 | N24 | 0.8° | 0.1° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C25 | 0.6° | 0.0° |
| C18 | C17 | C16 | C12 | 178.8° | 179.7° |
| C17 | C18 | C19 | H10 | 0.7° | 0.0° |
| C23 | N24 | C27 | C25 | 179.0° | 179.9° |
| C23 | N24 | C25 | C16 | 0.5° | 0.2° |
| C23 | N24 | C27 | C28 | 74.2° | 89.9° |
| C23 | N24 | C25 | O26 | 179.6° | 179.6° |
| C23 | N24 | C27 | H11 | 165.4° | 150.0° |
| C23 | N24 | C27 | H12 | 46.0° | 30.0° |
| C17 | C16 | C25 | N24 | 1.0° | 0.1° |
| C17 | C16 | C25 | C12 | 179.4° | 179.7° |
| C17 | C16 | C25 | O26 | 179.1° | 179.7° |
| C17 | C16 | C12 | C11 | 81.3° | 75.4° |
| C17 | C16 | C12 | C13 | 98.9° | 105.5° |
| C27 | N24 | C25 | C16 | 179.4° | 180.0° |
| N24 | C27 | C28 | H11 | 120.3° | 120.0° |
| N24 | C27 | C28 | H12 | 120.3° | 119.9° |
| N24 | C27 | C28 | C29 | 65.8° | 180.0° |
| C27 | N24 | C25 | O26 | 0.7° | 0.2° |
| N24 | C27 | H11 | H12 | 119.1° | 120.0° |
| N24 | C27 | C28 | H13 | 174.1° | 60.0° |
| N24 | C27 | C28 | H14 | 54.3° | 60.1° |
| N24 | C25 | C16 | O26 | 179.9° | 179.8° |
| N24 | C25 | C16 | C12 | 178.4° | 179.8° |
| C25 | N24 | C27 | C28 | 106.8° | 90.0° |
| C25 | N24 | C27 | H11 | 13.5° | 30.1° |
| C25 | N24 | C27 | H12 | 132.9° | 150.1° |
| C25 | C16 | C12 | C11 | 98.1° | 105.0° |
| C25 | C16 | C12 | C13 | 81.7° | 74.2° |
| C25 | C16 | C17 | H9 | 179.4° | 180.0° |
| C12 | C16 | C25 | O26 | 1.5° | 0.0° |
| C16 | C12 | C11 | C13 | 179.8° | 179.1° |
| C16 | C12 | C13 | CL1 | 0.2° | 0.8° |
| C16 | C12 | C11 | C10 | 180.0° | 180.0° |
| C16 | C12 | C13 | C14 | 179.9° | 179.7° |
| C16 | C12 | C11 | H3 | 0.0° | 0.6° |
| C12 | C16 | C17 | H9 | 1.2° | 0.3° |
| C27 | C28 | C29 | H13 | 120.1° | 120.0° |
| C27 | C28 | C29 | H14 | 120.1° | 119.9° |
| C27 | C28 | C29 | N30 | 168.6° | 179.9° |
| C28 | C27 | H11 | H12 | 119.0° | 120.0° |
| C27 | C28 | H13 | H14 | 119.7° | 120.0° |
| C27 | C28 | C29 | H15 | 71.5° | 60.0° |
| C27 | C28 | C29 | H16 | 48.7° | 60.0° |
| C28 | C29 | N30 | H15 | 119.9° | 120.0° |
| C28 | C29 | N30 | H16 | 119.9° | 120.0° |
| C29 | C28 | C27 | H11 | 54.5° | 60.0° |
| C29 | C28 | C27 | H12 | 173.9° | 60.1° |
| C29 | C28 | H13 | H14 | 119.6° | 120.0° |
| C28 | C29 | H15 | H16 | 120.2° | 120.0° |
| C28 | C29 | N30 | H17 | 180.0° | 179.9° |
| C28 | C29 | N30 | H18 | 60.0° | 56.0° |
| C11 | C12 | C13 | CL1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C12 | C11 | C10 | C9 | 0.1° | 0.5° |
| C12 | C11 | C10 | H5 | 179.9° | 179.4° |
| C12 | C13 | CL1 | C14 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.2° | 0.8° |
| C12 | C13 | C14 | C9 | 0.1° | 0.1° |
| C12 | C13 | C14 | H1 | 179.9° | 179.7° |
| C13 | C12 | C11 | H3 | 179.8° | 179.7° |
| CL1 | C13 | C14 | C9 | 179.8° | 179.4° |
| CL1 | C13 | C14 | H1 | 0.2° | 0.2° |
| N30 | C29 | C28 | H13 | 48.4° | 60.0° |
| N30 | C29 | C28 | H14 | 71.3° | 60.0° |
| N30 | C29 | H15 | H16 | 120.2° | 120.1° |
| C29 | N30 | H17 | H18 | 120.0° | 123.9° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.1° | 0.1° |
| C11 | C10 | C9 | N5 | 179.9° | 180.0° |
| C13 | C14 | C9 | C10 | 0.3° | 0.4° |
| C13 | C14 | C9 | H1 | 180.0° | 179.6° |
| C13 | C14 | C9 | N5 | 180.0° | 179.7° |
| C10 | C9 | C14 | N5 | 179.8° | 179.9° |
| C10 | C9 | N5 | C6 | 75.4° | 112.5° |
| C10 | C9 | N5 | C3 | 105.2° | 67.5° |
| C10 | C9 | C14 | H1 | 179.8° | 180.0° |
| C9 | C10 | C11 | H3 | 179.9° | 180.0° |
| C14 | C9 | N5 | C6 | 104.8° | 67.5° |
| C14 | C9 | N5 | C3 | 74.6° | 112.4° |
| C14 | C9 | C10 | H5 | 179.9° | 179.9° |
| C9 | N5 | C6 | C3 | 179.4° | 180.0° |
| C9 | N5 | C6 | C7 | 179.3° | 180.0° |
| C9 | N5 | C3 | O4 | 0.6° | 0.1° |
| C9 | N5 | C3 | C2 | 179.5° | 180.0° |
| N5 | C9 | C14 | H1 | 0.0° | 0.1° |
| C9 | N5 | C6 | H2 | 0.7° | 0.3° |
| N5 | C9 | C10 | H5 | 0.1° | 0.0° |
| N5 | C6 | C7 | H2 | 180.0° | 179.7° |
| N5 | C6 | C7 | N8 | 0.2° | 0.0° |
| C6 | N5 | C3 | O4 | 180.0° | 180.0° |
| C6 | N5 | C3 | C2 | 0.1° | 0.0° |
| N5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C7 | C6 | N5 | C3 | 0.1° | 0.0° |
| C6 | C7 | N8 | H4 | 180.0° | 179.9° |
| C6 | C7 | N8 | C2 | 0.0° | 0.1° |
| N5 | C3 | O4 | C2 | 179.9° | 179.9° |
| N5 | C3 | C2 | N8 | 0.2° | 0.1° |
| N5 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | N5 | C6 | H2 | 179.9° | 179.8° |
| C7 | N8 | C2 | C3 | 0.2° | 0.1° |
| C7 | N8 | C2 | C1 | 180.0° | 180.0° |
| N8 | C7 | C6 | H2 | 179.9° | 179.8° |
| O4 | C3 | C2 | N8 | 179.9° | 180.0° |
| O4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C2 | N8 | C1 | 179.8° | 179.9° |
| C3 | C2 | C1 | H6 | 179.7° | 90.0° |
| C3 | C2 | C1 | H7 | 59.7° | 150.0° |
| C3 | C2 | C1 | H8 | 60.2° | 30.0° |
| C2 | N8 | C7 | H4 | 179.9° | 180.0° |
| N8 | C2 | C1 | H6 | 0.0° | 89.9° |
| N8 | C2 | C1 | H7 | 120.0° | 30.1° |
| N8 | C2 | C1 | H8 | 120.0° | 150.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| H2 | C6 | C7 | H4 | 0.1° | 0.3° |
| H3 | C11 | C10 | H5 | 0.1° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H11 | C27 | C28 | H13 | 65.6° | 180.0° |
| H11 | C27 | C28 | H14 | 174.6° | 60.0° |
| H12 | C27 | C28 | H13 | 53.8° | 60.0° |
| H12 | C27 | C28 | H14 | 66.0° | NaN° |
| H13 | C28 | C29 | H15 | 168.4° | 180.0° |
| H13 | C28 | C29 | H16 | 71.5° | 60.0° |
| H14 | C28 | C29 | H15 | 48.6° | 60.0° |
| H14 | C28 | C29 | H16 | 168.8° | 180.0° |
| H15 | C29 | N30 | H17 | 60.1° | 60.1° |
| H15 | C29 | N30 | H18 | 179.9° | 176.0° |
| H16 | C29 | N30 | H17 | 60.1° | 60.0° |
| H16 | C29 | N30 | H18 | 59.9° | 63.9° |
| H20 | N31 | C32 | H21 | 58.5° | 120.0° |
| H20 | N31 | C32 | H22 | 61.5° | 120.0° |
| H20 | N31 | C32 | H23 | 178.5° | 0.0° |
| H21 | C32 | H22 | H23 | 120.0° | 120.1° |
