CBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N43 | C42 | doub | 1.30Å | 1.33Å | |
| C42 | N44 | sing | 1.38Å | 1.33Å | |
| C42 | C40 | sing | 1.48Å | 1.46Å | |
| C41 | C40 | doub | 1.39Å | 1.41Å | Aromatic |
| C41 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C40 | C39 | sing | 1.39Å | 1.42Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | O32 | sing | 1.45Å | 1.46Å | |
| C34 | C37 | doub | 1.38Å | 1.42Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| O32 | C31 | sing | 1.35Å | 1.32Å | |
| C37 | C38 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | O49 | doub | 1.22Å | 1.19Å | |
| C31 | C8 | sing | 1.47Å | 1.39Å | |
| C9 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| N7 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.45Å | |
| C19 | N20 | doub | 1.30Å | 1.33Å | |
| C19 | N21 | sing | 1.38Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N20 | H12 | sing | 0.97Å | 1.00Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C37 | H17 | sing | 1.08Å | 1.08Å | |
| C38 | H18 | sing | 1.08Å | 1.08Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| C41 | H20 | sing | 1.08Å | 1.08Å | |
| N43 | H21 | sing | 0.97Å | 1.00Å | |
| N44 | H22 | sing | 0.97Å | 1.00Å | |
| N44 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N43 | C42 | N44 | 119.6° | 120.0° |
| N43 | C42 | C40 | 120.4° | 120.0° |
| C42 | N43 | H21 | 112.0° | 120.0° |
| N44 | C42 | C40 | 119.9° | 120.0° |
| C42 | N44 | H22 | 120.0° | 120.0° |
| C42 | N44 | H23 | 120.0° | 120.0° |
| C42 | C40 | C41 | 116.2° | 120.1° |
| C42 | C40 | C39 | 123.9° | 120.2° |
| C40 | C41 | C34 | 120.8° | 119.8° |
| C41 | C40 | C39 | 119.9° | 119.7° |
| C40 | C41 | H20 | 119.6° | 120.1° |
| C41 | C34 | C33 | 115.8° | 119.9° |
| C41 | C34 | C37 | 119.5° | 120.1° |
| C34 | C41 | H20 | 119.6° | 120.1° |
| C40 | C39 | C38 | 119.8° | 119.9° |
| C40 | C39 | H19 | 120.1° | 120.1° |
| C34 | C33 | O32 | 114.5° | 109.5° |
| C33 | C34 | C37 | 124.6° | 119.9° |
| C34 | C33 | H15 | 108.2° | 109.5° |
| C34 | C33 | H16 | 108.2° | 109.5° |
| C33 | O32 | C31 | 119.6° | 117.0° |
| O32 | C33 | H15 | 108.2° | 109.5° |
| O32 | C33 | H16 | 108.2° | 109.4° |
| C34 | C37 | C38 | 120.0° | 120.3° |
| C34 | C37 | H17 | 120.0° | 119.9° |
| C39 | C38 | C37 | 120.0° | 120.1° |
| C39 | C38 | H18 | 120.0° | 120.0° |
| C38 | C39 | H19 | 120.1° | 120.0° |
| O32 | C31 | O49 | 121.2° | 120.0° |
| O32 | C31 | C8 | 114.2° | 120.0° |
| C38 | C37 | H17 | 120.0° | 119.8° |
| C37 | C38 | H18 | 120.0° | 119.9° |
| O49 | C31 | C8 | 124.6° | 120.0° |
| C31 | C8 | C9 | 125.9° | 125.5° |
| C31 | C8 | N7 | 124.7° | 125.4° |
| C8 | C9 | C4 | 106.7° | 107.7° |
| C9 | C8 | N7 | 109.2° | 109.1° |
| C8 | C9 | H5 | 126.7° | 126.1° |
| C9 | C4 | C5 | 133.7° | 133.3° |
| C9 | C4 | C3 | 107.1° | 107.0° |
| C4 | C9 | H5 | 126.6° | 126.2° |
| C8 | N7 | C3 | 110.1° | 108.8° |
| C8 | N7 | C10 | 126.9° | 125.6° |
| C5 | C4 | C3 | 119.2° | 119.7° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H3 | 120.1° | 120.1° |
| C4 | C3 | N7 | 107.0° | 107.4° |
| C4 | C3 | C2 | 121.0° | 119.4° |
| C5 | C6 | C1 | 120.0° | 120.6° |
| C6 | C5 | H3 | 120.1° | 120.1° |
| C5 | C6 | H4 | 120.0° | 119.7° |
| C3 | N7 | C10 | 122.9° | 125.6° |
| N7 | C3 | C2 | 132.0° | 133.2° |
| N7 | C10 | C11 | 114.2° | 109.4° |
| N7 | C10 | H6 | 108.3° | 109.5° |
| N7 | C10 | H7 | 108.3° | 109.5° |
| C3 | C2 | C1 | 118.9° | 119.8° |
| C3 | C2 | H2 | 120.6° | 120.1° |
| C15 | C14 | C11 | 119.1° | 120.3° |
| C14 | C15 | C16 | 120.1° | 120.2° |
| C15 | C14 | H8 | 120.5° | 119.9° |
| C14 | C15 | H9 | 119.9° | 119.9° |
| C14 | C11 | C10 | 127.9° | 119.9° |
| C14 | C11 | C18 | 120.6° | 120.1° |
| C11 | C14 | H8 | 120.5° | 119.8° |
| C10 | C11 | C18 | 111.5° | 120.0° |
| C11 | C10 | H6 | 108.3° | 109.4° |
| C11 | C10 | H7 | 108.3° | 109.5° |
| C6 | C1 | C2 | 121.0° | 120.7° |
| C6 | C1 | H1 | 119.5° | 119.7° |
| C1 | C6 | H4 | 120.0° | 119.7° |
| C15 | C16 | C17 | 118.9° | 119.9° |
| C16 | C15 | H9 | 120.0° | 119.9° |
| C15 | C16 | H10 | 120.6° | 120.0° |
| C11 | C18 | C17 | 120.7° | 119.9° |
| C11 | C18 | H11 | 119.7° | 120.1° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C1 | C2 | H2 | 120.5° | 120.1° |
| C16 | C17 | C18 | 120.6° | 119.7° |
| C16 | C17 | C19 | 124.4° | 120.1° |
| C17 | C16 | H10 | 120.6° | 120.1° |
| C18 | C17 | C19 | 115.0° | 120.1° |
| C17 | C18 | H11 | 119.6° | 120.0° |
| C17 | C19 | N20 | 121.3° | 120.0° |
| C17 | C19 | N21 | 115.2° | 120.0° |
| N20 | C19 | N21 | 123.5° | 120.0° |
| C19 | N20 | H12 | 112.0° | 120.0° |
| C19 | N21 | H13 | 120.0° | 120.0° |
| C19 | N21 | H14 | 120.0° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H13 | N21 | H14 | 120.0° | 120.0° |
| H15 | C33 | H16 | 109.5° | 109.4° |
| H22 | N44 | H23 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N43 | C42 | N44 | C40 | 175.7° | 180.0° |
| N43 | C42 | C40 | C41 | 47.4° | 0.2° |
| N43 | C42 | C40 | C39 | 135.4° | 179.9° |
| N43 | C42 | N44 | H22 | 175.7° | 180.0° |
| N43 | C42 | N44 | H23 | 4.3° | 0.1° |
| N44 | C42 | C40 | C41 | 128.3° | 179.8° |
| N44 | C42 | C40 | C39 | 49.0° | 0.0° |
| N44 | C42 | N43 | H21 | 175.7° | 180.0° |
| C42 | N44 | H22 | H23 | 180.0° | 180.0° |
| C42 | C40 | C41 | C39 | 177.3° | 179.8° |
| C42 | C40 | C41 | C34 | 176.7° | 179.7° |
| C42 | C40 | C39 | C38 | 177.3° | 180.0° |
| C42 | C40 | C39 | H19 | 2.7° | 0.1° |
| C42 | C40 | C41 | H20 | 3.3° | 0.2° |
| C40 | C42 | N43 | H21 | 0.0° | 0.1° |
| C40 | C42 | N44 | H22 | 0.0° | 0.0° |
| C40 | C42 | N44 | H23 | 180.0° | 180.0° |
| C40 | C41 | C34 | H20 | 180.0° | 179.5° |
| C40 | C41 | C34 | C33 | 178.4° | 179.8° |
| C40 | C41 | C34 | C37 | 1.3° | 0.5° |
| C41 | C40 | C39 | C38 | 0.2° | 0.2° |
| C41 | C40 | C39 | H19 | 179.8° | 179.7° |
| C34 | C41 | C40 | C39 | 0.6° | 0.5° |
| C41 | C34 | C33 | C37 | 179.7° | 179.7° |
| C41 | C34 | C33 | O32 | 177.9° | 86.2° |
| C41 | C34 | C37 | C38 | 1.1° | 0.3° |
| C41 | C34 | C33 | H15 | 57.2° | 153.7° |
| C41 | C34 | C33 | H16 | 61.4° | 33.8° |
| C41 | C34 | C37 | H17 | 178.9° | 179.7° |
| C40 | C39 | C38 | H19 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.4° | 0.0° |
| C40 | C39 | C38 | H18 | 179.6° | 180.0° |
| C39 | C40 | C41 | H20 | 179.4° | 180.0° |
| C34 | C33 | O32 | H15 | 120.7° | 120.1° |
| C34 | C33 | O32 | H16 | 120.7° | 120.0° |
| C34 | C33 | O32 | C31 | 71.6° | 175.3° |
| C33 | C34 | C37 | C38 | 178.5° | 180.0° |
| C34 | C33 | H15 | H16 | 117.7° | 120.0° |
| C33 | C34 | C37 | H17 | 1.5° | 0.1° |
| C33 | C34 | C41 | H20 | 1.6° | 0.3° |
| O32 | C33 | C34 | C37 | 1.8° | 94.1° |
| C33 | O32 | C31 | O49 | 1.7° | 3.9° |
| C33 | O32 | C31 | C8 | 179.6° | 176.1° |
| O32 | C33 | H15 | H16 | 117.7° | 120.0° |
| C34 | C37 | C38 | C39 | 0.3° | 0.0° |
| C34 | C37 | C38 | H17 | 180.0° | 180.0° |
| C37 | C34 | C33 | H15 | 122.5° | 25.9° |
| C37 | C34 | C33 | H16 | 118.9° | 145.9° |
| C34 | C37 | C38 | H18 | 179.7° | 180.0° |
| C37 | C34 | C41 | H20 | 178.7° | 180.0° |
| C39 | C38 | C37 | H18 | 180.0° | 180.0° |
| C39 | C38 | C37 | H17 | 179.7° | 180.0° |
| O32 | C31 | O49 | C8 | 178.6° | 180.0° |
| O32 | C31 | C8 | C9 | 16.4° | 177.4° |
| O32 | C31 | C8 | N7 | 158.7° | 2.9° |
| C31 | O32 | C33 | H15 | 49.1° | 55.2° |
| C31 | O32 | C33 | H16 | 167.6° | 64.7° |
| C37 | C38 | C39 | H19 | 179.6° | 180.0° |
| O49 | C31 | C8 | C9 | 164.9° | 2.6° |
| O49 | C31 | C8 | N7 | 19.9° | 177.1° |
| C31 | C8 | C9 | N7 | 175.8° | 179.7° |
| C31 | C8 | C9 | C4 | 175.4° | 179.9° |
| C31 | C8 | N7 | C3 | 174.8° | 180.0° |
| C31 | C8 | N7 | C10 | 1.5° | 0.1° |
| C31 | C8 | C9 | H5 | 4.6° | 0.2° |
| C8 | C9 | C4 | H5 | 180.0° | 179.7° |
| C8 | C9 | C4 | C5 | 179.3° | 179.9° |
| C8 | C9 | C4 | C3 | 0.5° | 0.3° |
| C9 | C8 | N7 | C3 | 1.0° | 0.2° |
| C9 | C8 | N7 | C10 | 177.3° | 179.8° |
| C4 | C9 | C8 | N7 | 0.3° | 0.3° |
| C9 | C4 | C5 | C3 | 179.8° | 179.8° |
| C9 | C4 | C5 | C6 | 179.2° | 179.9° |
| C9 | C4 | C3 | N7 | 1.1° | 0.2° |
| C9 | C4 | C3 | C2 | 178.1° | 179.9° |
| C9 | C4 | C5 | H3 | 0.8° | 0.2° |
| C8 | N7 | C3 | C4 | 1.3° | 0.0° |
| C8 | N7 | C3 | C10 | 176.4° | 179.9° |
| C8 | N7 | C3 | C2 | 177.7° | 179.9° |
| C8 | N7 | C10 | C11 | 86.7° | 95.5° |
| N7 | C8 | C9 | H5 | 179.7° | 180.0° |
| C8 | N7 | C10 | H6 | 152.6° | 144.5° |
| C8 | N7 | C10 | H7 | 33.9° | 24.5° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | N7 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.5° |
| C4 | C5 | C6 | H4 | 179.2° | 180.0° |
| C5 | C4 | C9 | H5 | 0.7° | 0.2° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C4 | C3 | N7 | C2 | 179.0° | 180.0° |
| C4 | C3 | N7 | C10 | 177.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.1° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H3 | 179.0° | 180.0° |
| C3 | C4 | C9 | H5 | 179.5° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 1.6° | 0.6° |
| C5 | C6 | C1 | H1 | 178.4° | 179.7° |
| C3 | N7 | C10 | C11 | 97.5° | 84.5° |
| N7 | C3 | C2 | C1 | 179.8° | 180.0° |
| N7 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | N7 | C10 | H6 | 23.2° | 35.4° |
| C3 | N7 | C10 | H7 | 141.9° | 155.4° |
| C10 | N7 | C3 | C2 | 1.3° | 0.0° |
| N7 | C10 | C11 | C14 | 13.5° | 84.4° |
| N7 | C10 | C11 | H6 | 120.7° | 120.0° |
| N7 | C10 | C11 | H7 | 120.7° | 120.0° |
| N7 | C10 | C11 | C18 | 165.9° | 95.4° |
| N7 | C10 | H6 | H7 | 117.9° | 120.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C15 | C14 | C11 | H8 | 180.0° | 180.0° |
| C15 | C14 | C11 | C10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | C11 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C14 | C15 | C16 | H10 | 178.7° | 180.0° |
| C14 | C11 | C10 | C18 | 179.4° | 179.7° |
| C11 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C11 | C18 | C17 | 0.2° | 0.5° |
| C14 | C11 | C10 | H6 | 134.2° | 155.7° |
| C14 | C11 | C10 | H7 | 107.2° | 35.6° |
| C11 | C14 | C15 | H9 | 179.8° | 180.0° |
| C14 | C11 | C18 | H11 | 179.8° | 179.8° |
| C10 | C11 | C18 | C17 | 179.6° | 179.7° |
| C11 | C10 | H6 | H7 | 117.8° | 120.0° |
| C10 | C11 | C14 | H8 | 0.1° | 0.0° |
| C10 | C11 | C18 | H11 | 0.4° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C1 | C6 | C5 | H3 | 179.2° | 179.7° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.2° |
| C15 | C16 | C17 | C19 | 177.2° | 180.0° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C11 | C18 | C17 | C16 | 0.9° | 0.5° |
| C11 | C18 | C17 | H11 | 180.0° | 179.7° |
| C11 | C18 | C17 | C19 | 178.0° | 179.7° |
| C18 | C11 | C10 | H6 | 45.2° | 24.6° |
| C18 | C11 | C10 | H7 | 73.4° | 144.6° |
| C18 | C11 | C14 | H8 | 179.5° | 179.8° |
| C2 | C1 | C6 | H4 | 178.4° | 179.9° |
| C16 | C17 | C18 | C19 | 178.9° | 179.8° |
| C16 | C17 | C19 | N20 | 19.3° | 174.1° |
| C16 | C17 | C19 | N21 | 161.2° | 5.8° |
| C17 | C16 | C15 | H9 | 178.7° | 180.0° |
| C16 | C17 | C18 | H11 | 179.1° | 179.8° |
| C18 | C17 | C19 | N20 | 161.8° | 5.7° |
| C18 | C17 | C19 | N21 | 17.7° | 174.4° |
| C18 | C17 | C16 | H10 | 178.4° | 179.7° |
| C17 | C19 | N20 | N21 | 179.4° | 179.9° |
| C19 | C17 | C16 | H10 | 2.8° | 0.1° |
| C19 | C17 | C18 | H11 | 2.0° | 0.0° |
| C17 | C19 | N20 | H12 | 179.4° | 180.0° |
| C17 | C19 | N21 | H13 | 179.5° | 0.1° |
| C17 | C19 | N21 | H14 | 0.5° | 180.0° |
| N20 | C19 | N21 | H13 | 0.0° | 180.0° |
| N20 | C19 | N21 | H14 | 180.0° | 0.1° |
| N21 | C19 | N20 | H12 | 0.0° | 0.1° |
| C19 | N21 | H13 | H14 | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.6° | 0.1° |
| H1 | C1 | C6 | H4 | 1.6° | 0.2° |
| H3 | C5 | C6 | H4 | 0.8° | 0.2° |
| H8 | C14 | C15 | H9 | 0.2° | 0.0° |
| H9 | C15 | C16 | H10 | 1.3° | 0.0° |
| H17 | C37 | C38 | H18 | 0.3° | 0.0° |
| H18 | C38 | C39 | H19 | 0.4° | 0.0° |
