9CJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| C7 | N | sing | 1.35Å | 1.41Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.38Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| N | C8 | sing | 1.40Å | 1.44Å | |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.44Å | |
| C11 | O3 | sing | 1.36Å | 1.32Å | |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.36Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.49Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| C19 | O1 | sing | 1.35Å | 1.35Å | |
| O3 | H31 | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C7 | C6 | 122.3° | 120.0° |
| O4 | C7 | N | 122.2° | 120.0° |
| C6 | C7 | N | 115.6° | 120.0° |
| C7 | C6 | C5 | 115.4° | 109.5° |
| C7 | C6 | H61C | 108.0° | 109.5° |
| C7 | C6 | H62C | 108.0° | 109.5° |
| C7 | N | C8 | 125.5° | 120.0° |
| C7 | N | H | 117.3° | 120.0° |
| C6 | C5 | C4 | 118.6° | 120.0° |
| C6 | C5 | C20 | 121.5° | 119.9° |
| C5 | C6 | H61C | 108.0° | 109.5° |
| C5 | C6 | H62C | 108.0° | 109.5° |
| C4 | C5 | C20 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C5 | C20 | C1 | 118.0° | 119.9° |
| C5 | C20 | H20 | 121.0° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C2 | C1 | 118.7° | 119.9° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| C2 | C1 | C20 | 121.9° | 119.9° |
| C2 | C1 | O | 116.4° | 120.1° |
| C1 | C2 | H2 | 120.7° | 120.0° |
| C20 | C1 | O | 121.7° | 120.1° |
| C1 | C20 | H20 | 121.0° | 120.0° |
| C1 | O | C | 113.8° | 117.0° |
| O | C | HC1 | 109.5° | 109.5° |
| O | C | HC2 | 109.5° | 109.5° |
| O | C | HC3 | 109.5° | 109.5° |
| N | C8 | C13 | 117.1° | 120.0° |
| N | C8 | C9 | 123.2° | 120.0° |
| C8 | N | H | 117.3° | 120.0° |
| C13 | C8 | C9 | 119.6° | 120.1° |
| C8 | C13 | C12 | 121.4° | 119.9° |
| C8 | C13 | H13 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.3° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C13 | C12 | C11 | 119.1° | 119.7° |
| C13 | C12 | C14 | 115.4° | 120.1° |
| C12 | C13 | H13 | 119.3° | 120.1° |
| C11 | C12 | C14 | 125.2° | 120.1° |
| C12 | C11 | O3 | 122.4° | 120.1° |
| C12 | C11 | C10 | 121.3° | 119.9° |
| C12 | C14 | N1 | 120.1° | 119.7° |
| C12 | C14 | C15 | 116.4° | 119.7° |
| O3 | C11 | C10 | 115.9° | 120.1° |
| C11 | O3 | H31 | 109.5° | 114.0° |
| C11 | C10 | C9 | 118.8° | 120.2° |
| C11 | C10 | H10 | 120.6° | 119.9° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | H10 | 120.6° | 119.9° |
| N1 | C14 | C15 | 123.5° | 120.6° |
| C14 | N1 | C18 | 116.9° | 121.9° |
| C14 | C15 | C16 | 118.3° | 118.9° |
| C14 | C15 | H15 | 120.8° | 120.5° |
| N1 | C18 | C17 | 123.0° | 121.1° |
| N1 | C18 | H18 | 118.5° | 119.4° |
| C18 | C17 | C16 | 117.8° | 119.2° |
| C17 | C18 | H18 | 118.5° | 119.5° |
| C18 | C17 | H17 | 121.1° | 120.4° |
| C17 | C16 | C15 | 120.2° | 118.3° |
| C17 | C16 | C19 | 123.0° | 120.9° |
| C16 | C17 | H17 | 121.1° | 120.4° |
| C15 | C16 | C19 | 116.7° | 120.9° |
| C16 | C15 | H15 | 120.9° | 120.6° |
| C16 | C19 | O2 | 126.2° | 120.0° |
| C16 | C19 | O1 | 117.7° | 120.0° |
| O2 | C19 | O1 | 116.1° | 120.0° |
| C19 | O1 | H1 | 109.5° | 117.0° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C7 | C6 | N | 180.0° | 179.7° |
| O4 | C7 | C6 | C5 | 70.5° | 0.0° |
| O4 | C7 | N | C8 | 1.2° | 4.3° |
| O4 | C7 | C6 | H61C | 50.3° | 120.0° |
| O4 | C7 | C6 | H62C | 168.6° | 120.0° |
| O4 | C7 | N | H | 178.8° | 175.7° |
| C7 | C6 | C5 | H61C | 120.9° | 120.0° |
| C7 | C6 | C5 | H62C | 120.9° | 120.0° |
| C7 | C6 | C5 | C4 | 23.4° | 90.0° |
| C7 | C6 | C5 | C20 | 156.1° | 90.3° |
| C6 | C7 | N | C8 | 178.8° | 175.4° |
| C7 | C6 | H61C | H62C | 117.3° | 120.0° |
| C6 | C7 | N | H | 1.2° | 4.6° |
| N | C7 | C6 | C5 | 109.4° | 179.7° |
| C7 | N | C8 | H | 180.0° | 180.0° |
| C7 | N | C8 | C13 | 58.4° | 35.2° |
| C7 | N | C8 | C9 | 125.0° | 145.1° |
| N | C7 | C6 | H61C | 129.7° | 59.7° |
| N | C7 | C6 | H62C | 11.4° | 60.3° |
| C6 | C5 | C4 | C20 | 179.6° | 179.7° |
| C6 | C5 | C4 | C3 | 179.2° | 180.0° |
| C6 | C5 | C20 | C1 | 179.3° | 179.7° |
| C5 | C6 | H61C | H62C | 117.3° | 120.0° |
| C6 | C5 | C4 | H4 | 0.8° | 0.0° |
| C6 | C5 | C20 | H20 | 0.7° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C20 | C1 | 0.2° | 0.5° |
| C4 | C5 | C6 | H61C | 97.4° | 30.0° |
| C4 | C5 | C6 | H62C | 144.3° | 150.0° |
| C4 | C5 | C20 | H20 | 179.8° | 179.8° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C20 | C5 | C4 | C3 | 0.4° | 0.2° |
| C5 | C20 | C1 | C2 | 0.2° | 0.5° |
| C5 | C20 | C1 | H20 | 180.0° | 179.7° |
| C5 | C20 | C1 | O | 179.3° | 179.8° |
| C20 | C5 | C6 | H61C | 83.0° | 149.7° |
| C20 | C5 | C6 | H62C | 35.3° | 29.7° |
| C20 | C5 | C4 | H4 | 179.6° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C20 | 0.5° | 0.3° |
| C3 | C2 | C1 | O | 179.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C1 | C20 | O | 179.5° | 179.7° |
| C2 | C1 | O | C | 41.4° | 0.0° |
| C2 | C1 | C20 | H20 | 179.8° | 179.8° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C20 | C1 | O | C | 138.1° | 179.7° |
| C20 | C1 | C2 | H2 | 179.5° | 179.7° |
| O | C1 | C20 | H20 | 0.7° | 0.1° |
| O | C1 | C2 | H2 | 1.0° | 0.0° |
| C1 | O | C | HC1 | 180.0° | 180.0° |
| C1 | O | C | HC2 | 60.0° | 60.0° |
| C1 | O | C | HC3 | 60.0° | 60.0° |
| O | C | HC1 | HC2 | 120.0° | 120.0° |
| O | C | HC1 | HC3 | 120.0° | 120.0° |
| O | C | HC2 | HC3 | 120.0° | 120.0° |
| N | C8 | C13 | C9 | 176.7° | 179.7° |
| N | C8 | C13 | C12 | 176.2° | 179.9° |
| N | C8 | C9 | C10 | 176.0° | 179.8° |
| N | C8 | C13 | H13 | 3.8° | 0.0° |
| N | C8 | C9 | H9 | 4.0° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.1° |
| C8 | C13 | C12 | C14 | 173.8° | 180.0° |
| C13 | C8 | C9 | C10 | 0.5° | 0.5° |
| C13 | C8 | N | H | 121.6° | 144.8° |
| C13 | C8 | C9 | H9 | 179.5° | 179.7° |
| C9 | C8 | C13 | C12 | 0.5° | 0.2° |
| C8 | C9 | C10 | C11 | 0.2° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | N | H | 55.0° | 34.9° |
| C9 | C8 | C13 | H13 | 179.5° | 179.8° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| C13 | C12 | C11 | C14 | 173.4° | 179.9° |
| C13 | C12 | C11 | O3 | 172.1° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C14 | N1 | 167.8° | 130.7° |
| C13 | C12 | C14 | C15 | 14.9° | 49.1° |
| C12 | C11 | O3 | C10 | 173.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.2° |
| C11 | C12 | C14 | N1 | 5.8° | 49.2° |
| C11 | C12 | C14 | C15 | 171.5° | 131.0° |
| C12 | C11 | O3 | H31 | 180.0° | 90.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.1° | 180.0° |
| C14 | C12 | C11 | O3 | 14.5° | 0.1° |
| C14 | C12 | C11 | C10 | 172.5° | 180.0° |
| C12 | C14 | N1 | C15 | 177.1° | 179.8° |
| C12 | C14 | N1 | C18 | 172.5° | 180.0° |
| C12 | C14 | C15 | C16 | 170.4° | 179.8° |
| C14 | C12 | C13 | H13 | 6.2° | 0.1° |
| C12 | C14 | C15 | H15 | 9.6° | 0.1° |
| O3 | C11 | C10 | C9 | 172.5° | 179.7° |
| O3 | C11 | C10 | H10 | 7.4° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | O3 | H31 | 6.7° | 90.0° |
| C11 | C10 | C9 | H9 | 179.8° | 179.7° |
| C14 | N1 | C18 | C17 | 0.2° | 0.0° |
| N1 | C14 | C15 | C16 | 6.8° | 0.4° |
| N1 | C14 | C15 | H15 | 173.2° | 179.7° |
| C14 | N1 | C18 | H18 | 179.8° | 180.0° |
| C15 | C14 | N1 | C18 | 4.6° | 0.2° |
| C14 | C15 | C16 | C17 | 4.1° | 0.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C19 | 172.5° | 179.7° |
| N1 | C18 | C17 | H18 | 180.0° | 180.0° |
| N1 | C18 | C17 | C16 | 2.5° | 0.0° |
| N1 | C18 | C17 | H17 | 177.5° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C18 | C17 | C16 | C19 | 176.6° | 179.9° |
| C17 | C16 | C15 | C19 | 176.6° | 179.9° |
| C17 | C16 | C19 | O2 | 26.1° | 180.0° |
| C17 | C16 | C19 | O1 | 155.0° | 0.1° |
| C17 | C16 | C15 | H15 | 175.9° | 179.7° |
| C16 | C17 | C18 | H18 | 177.5° | 180.0° |
| C15 | C16 | C19 | O2 | 150.4° | 0.1° |
| C15 | C16 | C19 | O1 | 28.5° | 179.8° |
| C15 | C16 | C17 | H17 | 179.8° | 179.8° |
| C16 | C19 | O2 | O1 | 178.9° | 179.9° |
| C19 | C16 | C15 | H15 | 7.5° | 0.1° |
| C19 | C16 | C17 | H17 | 3.4° | 0.0° |
| C16 | C19 | O1 | H1 | 179.0° | 180.0° |
| O2 | C19 | O1 | H1 | 0.0° | 0.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C2 | H2 | 0.4° | 0.1° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 2.5° | 0.0° |
