4XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.54Å | |
| N | C10 | sing | 1.47Å | 1.49Å | |
| N | C11 | sing | 1.47Å | 1.46Å | |
| O | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| O | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.50Å | Aromatic |
| C1 | C13 | sing | 1.42Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| O1 | C8 | sing | 1.43Å | 1.45Å | |
| C2 | C14 | sing | 1.47Å | 1.46Å | |
| O2 | C14 | doub | 1.22Å | 1.21Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C12 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | OAR | sing | 1.35Å | 1.41Å | |
| C15 | OAQ | sing | 1.43Å | 1.45Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | OAR | sing | 1.45Å | 1.41Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | OAQ | sing | 1.36Å | 1.38Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 136.2° | 126.5° |
| C | C1 | C13 | 119.5° | 126.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C10 | N | C11 | 112.8° | 111.2° |
| N | C10 | C9 | 108.4° | 109.6° |
| C10 | N | HN | 108.6° | 111.0° |
| N | C10 | H10 | 109.7° | 109.4° |
| N | C10 | H10A | 109.7° | 109.4° |
| N | C11 | C12 | 107.3° | 109.5° |
| C11 | N | HN | 108.6° | 111.0° |
| N | C11 | H11 | 110.0° | 109.5° |
| N | C11 | H11A | 110.0° | 109.5° |
| C2 | O | C3 | 103.4° | 109.8° |
| O | C2 | C1 | 111.7° | 109.4° |
| O | C2 | C14 | 115.0° | 125.3° |
| O | C3 | C4 | 122.5° | 133.1° |
| O | C3 | C13 | 115.4° | 107.5° |
| C2 | C1 | C13 | 104.1° | 107.0° |
| C1 | C2 | C14 | 132.6° | 125.3° |
| C1 | C13 | C3 | 105.3° | 106.3° |
| C1 | C13 | C7 | 134.6° | 133.8° |
| C7 | O1 | C8 | 117.6° | 117.0° |
| O1 | C7 | C6 | 123.1° | 120.2° |
| O1 | C7 | C13 | 119.3° | 120.2° |
| O1 | C8 | C9 | 108.1° | 109.5° |
| O1 | C8 | C12 | 110.9° | 109.5° |
| O1 | C8 | H8 | 109.1° | 109.5° |
| C2 | C14 | O2 | 119.8° | 120.0° |
| C2 | C14 | OAR | 117.4° | 120.0° |
| O2 | C14 | OAR | 122.5° | 120.0° |
| C4 | C3 | C13 | 122.0° | 119.4° |
| C3 | C4 | C5 | 117.5° | 120.2° |
| C3 | C4 | H4 | 121.3° | 119.9° |
| C3 | C13 | C7 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.7° |
| C5 | C4 | H4 | 121.2° | 119.9° |
| C4 | C5 | H5 | 120.1° | 119.6° |
| C5 | C6 | C7 | 122.9° | 120.3° |
| C6 | C5 | H5 | 120.2° | 119.6° |
| C5 | C6 | H6 | 118.5° | 119.9° |
| C6 | C7 | C13 | 117.6° | 119.5° |
| C7 | C6 | H6 | 118.5° | 119.9° |
| C9 | C8 | C12 | 112.5° | 109.2° |
| C8 | C9 | C10 | 108.0° | 109.3° |
| C9 | C8 | H8 | 108.2° | 109.6° |
| C8 | C9 | H9 | 109.9° | 109.5° |
| C8 | C9 | H9A | 109.8° | 109.5° |
| C8 | C12 | C11 | 110.3° | 109.3° |
| C12 | C8 | H8 | 107.9° | 109.6° |
| C8 | C12 | H12 | 109.3° | 109.5° |
| C8 | C12 | H12A | 109.3° | 109.5° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C10 | C9 | H9A | 109.9° | 109.6° |
| C9 | C10 | H10 | 109.7° | 109.5° |
| C9 | C10 | H10A | 109.8° | 109.5° |
| C12 | C11 | H11 | 110.1° | 109.4° |
| C12 | C11 | H11A | 110.0° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C11 | C12 | H12A | 109.3° | 109.5° |
| C14 | OAR | C19 | 119.6° | 117.0° |
| C15 | OAQ | C24 | 117.8° | 117.0° |
| OAQ | C15 | H15 | 109.5° | 109.5° |
| OAQ | C15 | H15A | 109.4° | 109.4° |
| OAQ | C15 | H15B | 109.5° | 109.4° |
| C20 | C19 | OAR | 108.8° | 109.5° |
| C19 | C20 | C21 | 124.2° | 120.0° |
| C19 | C20 | C25 | 117.4° | 120.0° |
| C20 | C19 | H19 | 109.6° | 109.5° |
| C20 | C19 | H19A | 109.6° | 109.5° |
| OAR | C19 | H19 | 109.7° | 109.5° |
| OAR | C19 | H19A | 109.6° | 109.5° |
| C21 | C20 | C25 | 118.3° | 120.0° |
| C20 | C21 | C22 | 120.7° | 120.1° |
| C20 | C21 | H21 | 119.6° | 119.9° |
| C20 | C25 | C24 | 120.5° | 120.0° |
| C20 | C25 | H25 | 119.8° | 120.0° |
| C21 | C22 | C23 | 122.3° | 120.1° |
| C22 | C21 | H21 | 119.7° | 119.9° |
| C21 | C22 | H22 | 118.9° | 120.0° |
| C22 | C23 | C24 | 115.7° | 119.9° |
| C23 | C22 | H22 | 118.9° | 120.0° |
| C22 | C23 | H23 | 122.1° | 120.0° |
| C23 | C24 | C25 | 122.4° | 119.9° |
| C23 | C24 | OAQ | 117.4° | 120.1° |
| C24 | C23 | H23 | 122.2° | 120.1° |
| C25 | C24 | OAQ | 120.2° | 120.1° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| H | C | HA | 109.4° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.4° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 179.0° | 180.0° |
| C | C1 | C2 | C13 | 175.7° | 180.0° |
| C | C1 | C2 | C14 | 11.2° | 0.1° |
| C | C1 | C13 | C3 | 178.3° | 180.0° |
| C | C1 | C13 | C7 | 1.5° | 0.0° |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 119.9° |
| C10 | N | C11 | HN | 120.5° | 124.1° |
| N | C10 | C9 | C8 | 58.6° | 59.2° |
| N | C10 | C9 | H10 | 119.8° | 120.0° |
| N | C10 | C9 | H10A | 119.8° | 120.0° |
| C10 | N | C11 | C12 | 63.2° | 61.7° |
| N | C10 | C9 | H9 | 178.3° | 60.8° |
| N | C10 | C9 | H9A | 61.2° | 179.1° |
| N | C10 | H10 | H10A | 120.5° | 119.9° |
| C10 | N | C11 | H11 | 56.5° | 178.3° |
| C10 | N | C11 | H11A | 177.1° | 58.3° |
| N | C11 | C12 | C8 | 55.7° | 59.2° |
| C11 | N | C10 | C9 | 65.8° | 61.7° |
| N | C11 | C12 | H11 | 119.7° | 120.0° |
| N | C11 | C12 | H11A | 119.7° | 120.0° |
| C11 | N | C10 | H10 | 174.4° | 58.3° |
| C11 | N | C10 | H10A | 54.0° | 178.2° |
| N | C11 | H11 | H11A | 121.0° | 120.0° |
| N | C11 | C12 | H12 | 64.4° | 179.1° |
| N | C11 | C12 | H12A | 175.8° | 60.8° |
| O | C2 | C1 | C14 | 169.8° | 180.0° |
| O | C2 | C1 | C13 | 3.4° | 0.0° |
| O | C2 | C14 | O2 | 6.6° | 179.9° |
| C2 | O | C3 | C4 | 180.0° | 179.9° |
| C2 | O | C3 | C13 | 2.4° | 0.0° |
| O | C2 | C14 | OAR | 178.7° | 0.1° |
| C3 | O | C2 | C1 | 3.4° | 0.0° |
| O | C3 | C13 | C1 | 0.3° | 0.0° |
| C3 | O | C2 | C14 | 175.2° | 180.0° |
| O | C3 | C4 | C13 | 177.4° | 180.0° |
| O | C3 | C4 | C5 | 177.8° | 180.0° |
| O | C3 | C13 | C7 | 179.9° | 180.0° |
| O | C3 | C4 | H4 | 2.3° | 0.0° |
| C1 | C2 | C14 | O2 | 162.9° | 0.0° |
| C2 | C1 | C13 | C3 | 1.7° | 0.0° |
| C2 | C1 | C13 | C7 | 178.0° | 180.0° |
| C1 | C2 | C14 | OAR | 11.8° | 180.0° |
| C2 | C1 | C | H | 93.1° | 90.0° |
| C2 | C1 | C | HA | 146.9° | 149.9° |
| C2 | C1 | C | HB | 26.9° | 30.0° |
| C1 | C13 | C7 | O1 | 0.7° | 0.0° |
| C13 | C1 | C2 | C14 | 173.2° | 180.0° |
| C1 | C13 | C3 | C4 | 177.9° | 180.0° |
| C1 | C13 | C3 | C7 | 179.8° | 180.0° |
| C1 | C13 | C7 | C6 | 179.7° | 180.0° |
| C13 | C1 | C | H | 91.7° | 89.9° |
| C13 | C1 | C | HA | 28.3° | 30.1° |
| C13 | C1 | C | HB | 148.3° | 150.0° |
| O1 | C7 | C13 | C3 | 179.6° | 180.0° |
| O1 | C7 | C6 | C5 | 179.9° | 180.0° |
| O1 | C7 | C6 | C13 | 179.6° | 180.0° |
| C7 | O1 | C8 | C9 | 74.7° | 155.3° |
| C7 | O1 | C8 | C12 | 161.6° | 85.0° |
| O1 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | O1 | C8 | H8 | 42.9° | 35.2° |
| C8 | O1 | C7 | C6 | 29.0° | 5.4° |
| C8 | O1 | C7 | C13 | 150.6° | 174.6° |
| O1 | C8 | C9 | C12 | 122.8° | 119.9° |
| O1 | C8 | C9 | H8 | 118.1° | 120.1° |
| O1 | C8 | C12 | H8 | 119.5° | 120.2° |
| O1 | C8 | C9 | C10 | 67.4° | 177.5° |
| O1 | C8 | C12 | C11 | 66.4° | 177.5° |
| O1 | C8 | C9 | H9 | 52.3° | 57.6° |
| O1 | C8 | C9 | H9A | 172.8° | 62.5° |
| O1 | C8 | C12 | H12 | 173.5° | 62.6° |
| O1 | C8 | C12 | H12A | 53.7° | 57.6° |
| C2 | C14 | O2 | OAR | 174.4° | 180.0° |
| C2 | C14 | OAR | C19 | 164.8° | 180.0° |
| O2 | C14 | OAR | C19 | 9.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 5.1° | 0.0° |
| C4 | C3 | C13 | C7 | 2.3° | 0.0° |
| C3 | C4 | C5 | H5 | 174.9° | 179.9° |
| C13 | C3 | C4 | C5 | 4.8° | 0.0° |
| C3 | C13 | C7 | C6 | 0.1° | 0.0° |
| C13 | C3 | C4 | H4 | 175.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 3.2° | 0.0° |
| C4 | C5 | C6 | H6 | 176.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C13 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 174.9° | 180.0° |
| C7 | C6 | C5 | H5 | 176.8° | 179.9° |
| C13 | C7 | C6 | H6 | 179.5° | 180.0° |
| C9 | C8 | C12 | H8 | 119.3° | 120.0° |
| C8 | C9 | C10 | H9 | 119.8° | 120.0° |
| C8 | C9 | C10 | H9A | 119.8° | 120.0° |
| C9 | C8 | C12 | C11 | 54.8° | 57.7° |
| C8 | C9 | H9 | H9A | 120.7° | 120.0° |
| C8 | C9 | C10 | H10 | 178.4° | 60.8° |
| C8 | C9 | C10 | H10A | 61.3° | 179.2° |
| C9 | C8 | C12 | H12 | 65.3° | 177.6° |
| C9 | C8 | C12 | H12A | 174.9° | 62.2° |
| C12 | C8 | C9 | C10 | 55.4° | 57.7° |
| C8 | C12 | C11 | H12 | 120.1° | 120.0° |
| C8 | C12 | C11 | H12A | 120.1° | 120.0° |
| C12 | C8 | C9 | H9 | 175.1° | 62.3° |
| C12 | C8 | C9 | H9A | 64.4° | 177.7° |
| C8 | C12 | C11 | H11 | 63.9° | 179.2° |
| C8 | C12 | C11 | H11A | 175.4° | 60.8° |
| C8 | C12 | H12 | H12A | 119.6° | 120.2° |
| C9 | C10 | N | HN | 173.7° | 62.4° |
| C10 | C9 | C8 | H8 | 174.5° | 62.3° |
| C10 | C9 | H9 | H9A | 120.7° | 120.1° |
| C9 | C10 | H10 | H10A | 120.5° | 120.0° |
| C12 | C11 | N | HN | 176.3° | 62.3° |
| C11 | C12 | C8 | H8 | 174.1° | 62.3° |
| C12 | C11 | H11 | H11A | 121.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.6° | 120.0° |
| C14 | OAR | C19 | C20 | 93.8° | 180.0° |
| C14 | OAR | C19 | H19 | 26.1° | 60.0° |
| C14 | OAR | C19 | H19A | 146.4° | 60.0° |
| C15 | OAQ | C24 | C23 | 162.3° | 0.0° |
| C15 | OAQ | C24 | C25 | 19.4° | 179.8° |
| OAQ | C15 | H15 | H15A | 120.0° | 119.9° |
| OAQ | C15 | H15 | H15B | 120.0° | 119.9° |
| OAQ | C15 | H15A | H15B | 119.9° | 119.9° |
| C20 | C19 | OAR | H19 | 119.9° | 120.0° |
| C20 | C19 | OAR | H19A | 119.9° | 120.1° |
| C19 | C20 | C21 | C25 | 175.9° | 179.7° |
| C19 | C20 | C21 | C22 | 179.5° | 180.0° |
| C19 | C20 | C25 | C24 | 179.7° | 179.7° |
| C20 | C19 | H19 | H19A | 120.3° | 120.0° |
| C19 | C20 | C21 | H21 | 0.5° | 0.1° |
| C19 | C20 | C25 | H25 | 0.3° | 0.0° |
| OAR | C19 | C20 | C21 | 82.5° | 90.0° |
| OAR | C19 | C20 | C25 | 93.4° | 90.3° |
| OAR | C19 | H19 | H19A | 120.3° | 120.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 3.9° | 0.0° |
| C21 | C20 | C25 | C24 | 3.5° | 0.6° |
| C21 | C20 | C19 | H19 | 157.6° | 150.0° |
| C21 | C20 | C19 | H19A | 37.4° | 30.0° |
| C20 | C21 | C22 | H22 | 176.1° | 180.0° |
| C21 | C20 | C25 | H25 | 176.5° | 179.7° |
| C25 | C20 | C21 | C22 | 3.6° | 0.3° |
| C20 | C25 | C24 | C23 | 3.8° | 0.5° |
| C20 | C25 | C24 | H25 | 180.0° | 179.7° |
| C20 | C25 | C24 | OAQ | 178.1° | 179.6° |
| C25 | C20 | C19 | H19 | 26.5° | 29.7° |
| C25 | C20 | C19 | H19A | 146.7° | 149.7° |
| C25 | C20 | C21 | H21 | 176.4° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 3.9° | 0.1° |
| C21 | C22 | C23 | H23 | 176.1° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.8° | 0.2° |
| C22 | C23 | C24 | OAQ | 178.0° | 180.0° |
| C23 | C22 | C21 | H21 | 176.1° | 179.9° |
| C23 | C24 | C25 | OAQ | 178.2° | 179.8° |
| C24 | C23 | C22 | H22 | 176.1° | 180.0° |
| C23 | C24 | C25 | H25 | 176.2° | 179.8° |
| C25 | C24 | C23 | H23 | 176.2° | 179.8° |
| C24 | OAQ | C15 | H15 | 180.0° | 60.0° |
| C24 | OAQ | C15 | H15A | 60.0° | 60.0° |
| C24 | OAQ | C15 | H15B | 60.0° | 180.0° |
| OAQ | C24 | C23 | H23 | 2.0° | 0.0° |
| OAQ | C24 | C25 | H25 | 2.0° | 0.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| HN | N | C10 | H10 | 53.9° | 177.6° |
| HN | N | C10 | H10A | 66.4° | 57.7° |
| HN | N | C11 | H11 | 64.0° | 57.7° |
| HN | N | C11 | H11A | 56.7° | 177.6° |
| H4 | C4 | C5 | H5 | 5.1° | 0.0° |
| H5 | C5 | C6 | H6 | 3.2° | 0.1° |
| H8 | C8 | C9 | H9 | 65.8° | 177.7° |
| H8 | C8 | C9 | H9A | 54.7° | 57.7° |
| H8 | C8 | C12 | H12 | 54.0° | 57.6° |
| H8 | C8 | C12 | H12A | 65.8° | 177.8° |
| H9 | C9 | C10 | H10 | 61.9° | 179.2° |
| H9 | C9 | C10 | H10A | 58.5° | 59.2° |
| H9A | C9 | C10 | H10 | 58.6° | 59.1° |
| H9A | C9 | C10 | H10A | 179.0° | 60.8° |
| H11 | C11 | C12 | H12 | 175.9° | 60.8° |
| H11 | C11 | C12 | H12A | 56.2° | 59.2° |
| H11A | C11 | C12 | H12 | 55.3° | 59.1° |
| H11A | C11 | C12 | H12A | 64.5° | 179.2° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| H21 | C21 | C22 | H22 | 3.9° | 0.0° |
| H22 | C22 | C23 | H23 | 3.9° | 0.0° |
