3OB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | CL9 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.36Å | |
| O7 | C10 | sing | 1.36Å | 1.36Å | |
| C8 | N21 | trip | 1.14Å | 1.13Å | |
| C10 | C11 | sing | 1.41Å | 1.42Å | |
| C10 | C15 | doub | 1.39Å | 1.40Å | |
| C11 | C12 | doub | 1.35Å | 1.35Å | |
| C12 | N13 | sing | 1.36Å | 1.36Å | |
| C12 | C20 | sing | 1.51Å | 1.50Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | |
| C14 | O17 | doub | 1.22Å | 1.23Å | |
| C15 | N16 | sing | 1.41Å | 1.41Å | |
| N16 | C18 | sing | 1.47Å | 1.47Å | |
| N16 | C19 | sing | 1.46Å | 1.46Å | |
| C20 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | O23 | doub | 1.21Å | 1.21Å | |
| C22 | N24 | sing | 1.35Å | 1.35Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C27 | sing | 1.47Å | 1.48Å | |
| C25 | C29 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C2 | C1 | C8 | 120.2° | 120.1° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C6 | C1 | C8 | 119.6° | 120.2° |
| C1 | C6 | C5 | 119.7° | 119.8° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C1 | C8 | N21 | 179.5° | 179.9° |
| C2 | C3 | C4 | 120.9° | 120.2° |
| C2 | C3 | CL9 | 120.3° | 119.9° |
| C3 | C2 | H2 | 120.4° | 120.1° |
| C4 | C3 | CL9 | 118.7° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.2° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | O7 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C6 | C5 | O7 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C5 | O7 | C10 | 121.6° | 118.0° |
| O7 | C10 | C11 | 121.0° | 120.6° |
| O7 | C10 | C15 | 119.7° | 120.5° |
| C11 | C10 | C15 | 119.3° | 118.9° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C10 | C15 | C14 | 119.1° | 119.0° |
| C10 | C15 | N16 | 120.0° | 120.5° |
| C11 | C12 | N13 | 121.3° | 121.0° |
| C11 | C12 | C20 | 120.0° | 119.5° |
| C12 | C11 | H11 | 120.4° | 120.1° |
| N13 | C12 | C20 | 118.7° | 119.5° |
| C12 | N13 | C14 | 121.8° | 121.0° |
| C12 | N13 | HN13 | 119.1° | 119.5° |
| C12 | C20 | C22 | 106.1° | 109.5° |
| C12 | C20 | H20 | 110.6° | 109.5° |
| C12 | C20 | H20A | 111.4° | 109.5° |
| N13 | C14 | C15 | 119.3° | 120.1° |
| N13 | C14 | O17 | 119.7° | 119.9° |
| C14 | N13 | HN13 | 119.1° | 119.5° |
| C15 | C14 | O17 | 121.0° | 119.9° |
| C14 | C15 | N16 | 120.9° | 120.5° |
| C15 | N16 | C18 | 121.0° | 120.0° |
| C15 | N16 | C19 | 119.3° | 120.0° |
| C18 | N16 | C19 | 119.7° | 120.0° |
| N16 | C18 | H18 | 109.5° | 109.4° |
| N16 | C18 | H18A | 109.5° | 109.5° |
| N16 | C18 | H18B | 109.5° | 109.5° |
| N16 | C19 | H19 | 109.5° | 109.5° |
| N16 | C19 | H19A | 109.5° | 109.5° |
| N16 | C19 | H19B | 109.5° | 109.5° |
| C20 | C22 | O23 | 118.7° | 120.0° |
| C20 | C22 | N24 | 121.6° | 120.0° |
| C22 | C20 | H20 | 110.6° | 109.5° |
| C22 | C20 | H20A | 111.3° | 109.4° |
| O23 | C22 | N24 | 119.7° | 120.0° |
| C22 | N24 | C25 | 119.2° | 121.4° |
| C22 | N24 | C27 | 121.2° | 121.3° |
| C25 | N24 | C27 | 119.5° | 117.3° |
| N24 | C25 | C29 | 112.2° | 109.7° |
| N24 | C25 | H25 | 108.6° | 109.5° |
| N24 | C25 | H25A | 108.0° | 109.5° |
| N24 | C27 | C26 | 111.7° | 107.9° |
| N24 | C27 | H27 | 108.8° | 109.8° |
| N24 | C27 | H27A | 108.2° | 109.8° |
| C25 | C29 | C28 | 122.6° | 122.3° |
| C25 | C29 | C30 | 117.6° | 117.8° |
| C29 | C25 | H25 | 108.5° | 109.4° |
| C29 | C25 | H25A | 107.9° | 109.4° |
| C27 | C26 | C28 | 112.0° | 110.8° |
| C27 | C26 | H26 | 108.6° | 109.2° |
| C27 | C26 | H26A | 108.1° | 109.2° |
| C26 | C27 | H27 | 108.7° | 109.7° |
| C26 | C27 | H27A | 108.3° | 109.8° |
| C26 | C28 | C29 | 122.8° | 122.8° |
| C26 | C28 | C33 | 117.5° | 117.7° |
| C28 | C26 | H26 | 108.6° | 109.3° |
| C28 | C26 | H26A | 108.1° | 109.2° |
| C29 | C28 | C33 | 119.7° | 119.5° |
| C28 | C29 | C30 | 119.8° | 119.9° |
| C28 | C33 | C32 | 120.4° | 120.6° |
| C28 | C33 | H33 | 119.8° | 119.6° |
| C29 | C30 | C31 | 120.4° | 120.5° |
| C29 | C30 | H30 | 119.8° | 119.7° |
| C30 | C31 | C32 | 119.8° | 119.8° |
| C31 | C30 | H30 | 119.8° | 119.8° |
| C30 | C31 | H31 | 120.1° | 120.1° |
| C31 | C32 | C33 | 120.0° | 119.8° |
| C32 | C31 | H31 | 120.1° | 120.1° |
| C31 | C32 | H32 | 120.0° | 120.1° |
| C33 | C32 | H32 | 120.0° | 120.1° |
| C32 | C33 | H33 | 119.8° | 119.7° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.4° |
| H20 | C20 | H20A | 106.8° | 109.5° |
| H25 | C25 | H25A | 111.7° | 109.3° |
| H26 | C26 | H26A | 111.4° | 109.2° |
| H27 | C27 | H27A | 111.2° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C8 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | CL9 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C8 | N21 | 158.5° | 141.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O7 | 179.4° | 179.9° |
| C6 | C1 | C8 | N21 | 21.7° | 38.7° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C8 | C1 | C2 | C3 | 180.0° | 179.8° |
| C8 | C1 | C6 | C5 | 179.9° | 179.8° |
| C8 | C1 | C2 | H2 | 0.0° | 0.3° |
| C8 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | CL9 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | O7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| CL9 | C3 | C4 | C5 | 179.8° | 180.0° |
| CL9 | C3 | C2 | H2 | 0.1° | 0.0° |
| CL9 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | O7 | 179.3° | 179.9° |
| C4 | C5 | O7 | C10 | 55.4° | 5.6° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C6 | C5 | O7 | C10 | 125.4° | 174.5° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | O7 | C10 | C11 | 61.1° | 66.1° |
| C5 | O7 | C10 | C15 | 119.4° | 113.6° |
| O7 | C5 | C4 | H4 | 0.4° | 0.1° |
| O7 | C5 | C6 | H6 | 0.6° | 0.0° |
| O7 | C10 | C11 | C15 | 179.5° | 179.7° |
| O7 | C10 | C11 | C12 | 179.9° | 180.0° |
| O7 | C10 | C15 | C14 | 179.5° | 179.7° |
| O7 | C10 | C15 | N16 | 0.1° | 0.0° |
| O7 | C10 | C11 | H11 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.6° | 0.0° |
| C10 | C11 | C12 | C20 | 179.8° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.6° |
| C11 | C10 | C15 | N16 | 179.6° | 179.7° |
| C15 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C15 | C14 | N13 | 0.2° | 0.6° |
| C10 | C15 | C14 | N16 | 179.6° | 179.7° |
| C10 | C15 | C14 | O17 | 179.8° | 179.7° |
| C10 | C15 | N16 | C18 | 93.2° | 64.8° |
| C10 | C15 | N16 | C19 | 87.0° | 115.2° |
| C15 | C10 | C11 | H11 | 179.6° | 179.8° |
| C11 | C12 | N13 | C20 | 179.2° | 180.0° |
| C11 | C12 | N13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C20 | C22 | 102.2° | 95.0° |
| C11 | C12 | N13 | HN13 | 179.6° | 180.0° |
| C11 | C12 | C20 | H20 | 17.8° | 145.0° |
| C11 | C12 | C20 | H20A | 136.5° | 25.0° |
| C12 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 0.0° | 0.3° |
| C12 | N13 | C14 | O17 | 179.9° | 180.0° |
| N13 | C12 | C20 | C22 | 77.0° | 85.0° |
| N13 | C12 | C11 | H11 | 179.4° | 180.0° |
| N13 | C12 | C20 | H20 | 163.0° | 35.0° |
| N13 | C12 | C20 | H20A | 44.3° | 155.0° |
| C20 | C12 | N13 | C14 | 179.6° | 179.9° |
| C12 | C20 | C22 | H20 | 120.0° | 120.0° |
| C12 | C20 | C22 | H20A | 121.3° | 120.0° |
| C12 | C20 | C22 | O23 | 71.6° | 0.0° |
| C12 | C20 | C22 | N24 | 106.6° | 180.0° |
| C20 | C12 | C11 | H11 | 0.2° | 0.0° |
| C20 | C12 | N13 | HN13 | 0.4° | 0.0° |
| C12 | C20 | H20 | H20A | 121.4° | 120.0° |
| N13 | C14 | C15 | O17 | 179.9° | 179.7° |
| N13 | C14 | C15 | N16 | 179.8° | 179.7° |
| C14 | C15 | N16 | C18 | 87.2° | 114.9° |
| C14 | C15 | N16 | C19 | 92.6° | 65.1° |
| C15 | C14 | N13 | HN13 | 180.0° | 179.8° |
| O17 | C14 | C15 | N16 | 0.1° | 0.0° |
| O17 | C14 | N13 | HN13 | 0.1° | 0.1° |
| C15 | N16 | C18 | C19 | 179.9° | 179.9° |
| C15 | N16 | C18 | H18 | 86.5° | 85.1° |
| C15 | N16 | C18 | H18A | 33.6° | 154.9° |
| C15 | N16 | C18 | H18B | 153.6° | 34.9° |
| C15 | N16 | C19 | H19 | 93.9° | 65.0° |
| C15 | N16 | C19 | H19A | 26.1° | 175.0° |
| C15 | N16 | C19 | H19B | 146.1° | 55.0° |
| N16 | C18 | H18 | H18A | 120.0° | 119.9° |
| N16 | C18 | H18 | H18B | 120.0° | 120.0° |
| N16 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N16 | C19 | H19 | 86.3° | 115.0° |
| C18 | N16 | C19 | H19A | 153.7° | 5.0° |
| C18 | N16 | C19 | H19B | 33.8° | 125.0° |
| C19 | N16 | C18 | H18 | 93.4° | 95.0° |
| C19 | N16 | C18 | H18A | 146.6° | 25.0° |
| C19 | N16 | C18 | H18B | 26.6° | 145.0° |
| N16 | C19 | H19 | H19A | 120.0° | 120.1° |
| N16 | C19 | H19 | H19B | 120.0° | 120.0° |
| N16 | C19 | H19A | H19B | 120.0° | 120.0° |
| C20 | C22 | O23 | N24 | 178.2° | 180.0° |
| C20 | C22 | N24 | C25 | 179.4° | 0.0° |
| C20 | C22 | N24 | C27 | 1.8° | 179.7° |
| C22 | C20 | H20 | H20A | 121.4° | 120.0° |
| O23 | C22 | N24 | C25 | 1.2° | 180.0° |
| O23 | C22 | N24 | C27 | 180.0° | 0.3° |
| O23 | C22 | C20 | H20 | 168.4° | 120.0° |
| O23 | C22 | C20 | H20A | 49.7° | 120.0° |
| C22 | N24 | C25 | C27 | 178.8° | 179.7° |
| C22 | N24 | C25 | C29 | 147.7° | 135.7° |
| C22 | N24 | C27 | C26 | 128.8° | 115.7° |
| N24 | C22 | C20 | H20 | 13.4° | 60.0° |
| N24 | C22 | C20 | H20A | 132.1° | 60.0° |
| C22 | N24 | C25 | H25 | 92.3° | 15.6° |
| C22 | N24 | C25 | H25A | 28.9° | 104.2° |
| C22 | N24 | C27 | H27 | 8.8° | 124.8° |
| C22 | N24 | C27 | H27A | 112.2° | 3.9° |
| N24 | C25 | C29 | H25 | 120.0° | 120.1° |
| N24 | C25 | C29 | H25A | 118.8° | 120.1° |
| C25 | N24 | C27 | C26 | 52.5° | 64.6° |
| N24 | C25 | C29 | C28 | 6.7° | 11.0° |
| N24 | C25 | C29 | C30 | 174.1° | 169.0° |
| N24 | C25 | H25 | H25A | 118.9° | 119.9° |
| C25 | N24 | C27 | H27 | 172.5° | 55.0° |
| C25 | N24 | C27 | H27A | 66.6° | 175.8° |
| C27 | N24 | C25 | C29 | 33.5° | 44.6° |
| N24 | C27 | C26 | H27 | 120.0° | 119.6° |
| N24 | C27 | C26 | H27A | 119.1° | 119.6° |
| N24 | C27 | C26 | C28 | 41.8° | 47.3° |
| C27 | N24 | C25 | H25 | 86.5° | 164.7° |
| C27 | N24 | C25 | H25A | 152.3° | 75.5° |
| N24 | C27 | C26 | H26 | 78.2° | 167.7° |
| N24 | C27 | C26 | H26A | 160.8° | 73.0° |
| N24 | C27 | H27 | H27A | 119.1° | 120.8° |
| C25 | C29 | C28 | C26 | 0.8° | 0.4° |
| C25 | C29 | C28 | C30 | 179.2° | 180.0° |
| C25 | C29 | C28 | C33 | 179.6° | 179.4° |
| C25 | C29 | C30 | C31 | 179.7° | 179.6° |
| C29 | C25 | H25 | H25A | 118.8° | 119.8° |
| C25 | C29 | C30 | H30 | 0.3° | 0.4° |
| C27 | C26 | C28 | H26 | 120.0° | 120.4° |
| C27 | C26 | C28 | H26A | 118.9° | 120.3° |
| C27 | C26 | C28 | C29 | 18.8° | 19.3° |
| C27 | C26 | C28 | C33 | 161.6° | 160.4° |
| C27 | C26 | H26 | H26A | 119.0° | 119.3° |
| C26 | C27 | H27 | H27A | 119.1° | 120.8° |
| C26 | C28 | C29 | C33 | 179.6° | 179.8° |
| C26 | C28 | C29 | C30 | 180.0° | 179.6° |
| C26 | C28 | C33 | C32 | 179.7° | 179.8° |
| C28 | C26 | H26 | H26A | 119.0° | 119.3° |
| C28 | C26 | C27 | H27 | 161.8° | 72.3° |
| C28 | C26 | C27 | H27A | 77.2° | 166.9° |
| C26 | C28 | C33 | H33 | 0.3° | 0.4° |
| C28 | C29 | C30 | C31 | 0.4° | 0.4° |
| C29 | C28 | C33 | C32 | 0.1° | 0.4° |
| C28 | C29 | C25 | H25 | 113.3° | 131.2° |
| C28 | C29 | C25 | H25A | 125.5° | 109.1° |
| C29 | C28 | C26 | H26 | 101.2° | 139.7° |
| C29 | C28 | C26 | H26A | 137.8° | 100.9° |
| C28 | C29 | C30 | H30 | 179.6° | 179.6° |
| C29 | C28 | C33 | H33 | 179.9° | 179.4° |
| C33 | C28 | C29 | C30 | 0.4° | 0.6° |
| C28 | C33 | C32 | C31 | 0.1° | 0.0° |
| C28 | C33 | C32 | H33 | 180.0° | 179.8° |
| C33 | C28 | C26 | H26 | 78.4° | 40.0° |
| C33 | C28 | C26 | H26A | 42.6° | 79.3° |
| C28 | C33 | C32 | H32 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| C30 | C29 | C25 | H25 | 65.9° | 48.9° |
| C30 | C29 | C25 | H25A | 55.2° | 70.9° |
| C29 | C30 | C31 | H31 | 179.8° | 179.9° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.1° | 0.2° |
| C30 | C31 | C32 | H32 | 180.0° | 179.8° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C32 | C31 | C30 | H30 | 179.8° | 180.0° |
| C31 | C32 | C33 | H33 | 179.9° | 179.8° |
| C33 | C32 | C31 | H31 | 179.9° | 179.7° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H26 | C26 | C27 | H27 | 41.9° | 48.2° |
| H26 | C26 | C27 | H27A | 162.8° | 72.7° |
| H26A | C26 | C27 | H27 | 79.2° | 167.5° |
| H26A | C26 | C27 | H27A | 41.7° | 46.6° |
| H30 | C30 | C31 | H31 | 0.2° | 0.1° |
| H31 | C31 | C32 | H32 | 0.1° | 0.2° |
| H32 | C32 | C33 | H33 | 0.1° | 0.2° |
