3OJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O7 | sing | 1.36Å | 1.38Å | |
| C3 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C19 | sing | 1.43Å | 1.43Å | |
| O7 | C13 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | B16 | sing | 1.57Å | 1.49Å | |
| C11 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.50Å | 1.49Å | |
| C12 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | O15 | sing | 1.43Å | 1.45Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O15 | B16 | sing | 1.42Å | 1.45Å | |
| B16 | O17 | sing | 1.42Å | 1.43Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| N20 | C18 | trip | 1.14Å | 1.15Å | |
| C19 | N21 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 120.8° | 120.4° |
| C3 | C1 | H1 | 119.6° | 119.8° |
| C1 | C3 | C5 | 119.4° | 120.0° |
| C1 | C3 | H3 | 120.3° | 119.9° |
| C2 | C1 | H1 | 119.6° | 119.8° |
| C1 | C2 | C4 | 119.3° | 120.3° |
| C1 | C2 | O7 | 118.7° | 119.8° |
| C4 | C2 | O7 | 122.0° | 119.9° |
| C2 | C4 | C6 | 119.7° | 120.0° |
| C2 | C4 | H4 | 120.2° | 120.0° |
| C2 | O7 | C13 | 128.6° | 118.0° |
| C5 | C3 | H3 | 120.3° | 120.0° |
| C3 | C5 | C18 | 120.3° | 120.1° |
| C3 | C5 | C6 | 120.4° | 119.7° |
| C6 | C4 | H4 | 120.1° | 120.0° |
| C4 | C6 | C5 | 120.5° | 119.6° |
| C4 | C6 | C19 | 121.1° | 120.2° |
| C18 | C5 | C6 | 119.3° | 120.2° |
| C5 | C18 | N20 | 179.0° | 180.0° |
| C5 | C6 | C19 | 118.5° | 120.2° |
| C6 | C19 | N21 | 178.6° | 180.0° |
| O7 | C13 | C11 | 121.5° | 119.9° |
| O7 | C13 | C12 | 118.1° | 119.9° |
| C9 | C8 | C10 | 121.2° | 120.2° |
| C9 | C8 | B16 | 110.4° | 106.9° |
| C8 | C9 | C11 | 121.3° | 119.7° |
| C8 | C9 | C14 | 110.1° | 107.8° |
| C10 | C8 | B16 | 128.4° | 132.9° |
| C8 | C10 | C12 | 118.7° | 119.8° |
| C8 | C10 | H10 | 120.7° | 120.1° |
| C8 | B16 | O15 | 103.6° | 107.1° |
| C8 | B16 | O17 | 109.6° | 126.5° |
| C11 | C9 | C14 | 128.6° | 132.4° |
| C9 | C11 | C13 | 118.3° | 120.1° |
| C9 | C11 | H11 | 120.8° | 120.0° |
| C9 | C14 | O15 | 103.5° | 109.4° |
| C9 | C14 | H14 | 111.5° | 109.5° |
| C9 | C14 | H14A | 111.5° | 109.5° |
| C12 | C10 | H10 | 120.6° | 120.1° |
| C10 | C12 | C13 | 120.2° | 120.0° |
| C10 | C12 | H12 | 119.9° | 120.0° |
| C13 | C11 | H11 | 120.9° | 119.9° |
| C11 | C13 | C12 | 120.3° | 120.2° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| O15 | C14 | H14 | 111.5° | 109.5° |
| O15 | C14 | H14A | 111.5° | 109.5° |
| C14 | O15 | B16 | 111.0° | 108.8° |
| H14 | C14 | H14A | 107.3° | 109.4° |
| O15 | B16 | O17 | 112.0° | 126.4° |
| B16 | O17 | HO17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C3 | C1 | C2 | C4 | 0.0° | 0.3° |
| C3 | C1 | C2 | O7 | 179.8° | 179.7° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C18 | 179.7° | 180.0° |
| C1 | C3 | C5 | C6 | 0.3° | 0.5° |
| C1 | C2 | C4 | O7 | 179.8° | 180.0° |
| C2 | C1 | C3 | C5 | 0.1° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | C4 | C6 | 0.5° | 0.0° |
| C1 | C2 | C4 | H4 | 179.5° | 180.0° |
| C1 | C2 | O7 | C13 | 170.1° | 179.4° |
| H1 | C1 | C2 | C4 | 180.0° | 180.0° |
| H1 | C1 | C2 | O7 | 0.2° | 0.0° |
| H1 | C1 | C3 | C5 | 179.8° | 179.7° |
| H1 | C1 | C3 | H3 | 0.2° | 0.3° |
| C2 | C4 | C6 | H4 | 180.0° | 179.9° |
| C2 | C4 | C6 | C5 | 1.0° | 0.5° |
| C2 | C4 | C6 | C19 | 179.6° | 179.8° |
| C4 | C2 | O7 | C13 | 10.1° | 0.6° |
| O7 | C2 | C4 | C6 | 179.7° | 180.0° |
| O7 | C2 | C4 | H4 | 0.3° | 0.1° |
| C2 | O7 | C13 | C11 | 99.7° | 90.0° |
| C2 | O7 | C13 | C12 | 79.6° | 90.3° |
| C3 | C5 | C6 | C4 | 0.9° | 0.7° |
| C3 | C5 | C18 | C6 | 179.4° | 179.6° |
| C3 | C5 | C6 | C19 | 179.5° | 180.0° |
| C3 | C5 | C18 | N20 | 124.5° | 67.7° |
| H3 | C3 | C5 | C18 | 0.3° | 0.1° |
| H3 | C3 | C5 | C6 | 179.7° | 179.5° |
| C4 | C6 | C5 | C18 | 179.7° | 179.7° |
| C4 | C6 | C5 | C19 | 178.7° | 179.3° |
| C4 | C6 | C19 | N21 | 141.7° | 165.1° |
| H4 | C4 | C6 | C5 | 179.0° | 179.5° |
| H4 | C4 | C6 | C19 | 0.4° | 0.3° |
| C18 | C5 | C6 | C19 | 1.1° | 0.4° |
| C6 | C5 | C18 | N20 | 56.1° | 111.9° |
| C5 | C6 | C19 | N21 | 39.7° | 14.2° |
| O7 | C13 | C11 | C9 | 179.2° | 180.0° |
| O7 | C13 | C12 | C10 | 179.3° | 179.7° |
| O7 | C13 | C11 | C12 | 179.2° | 179.7° |
| O7 | C13 | C11 | H11 | 0.8° | 0.0° |
| O7 | C13 | C12 | H12 | 0.7° | 0.4° |
| C9 | C8 | C10 | B16 | 179.7° | 179.7° |
| C8 | C9 | C11 | C14 | 179.8° | 180.0° |
| C9 | C8 | C10 | C12 | 0.2° | 0.3° |
| C9 | C8 | C10 | H10 | 179.8° | 179.7° |
| C8 | C9 | C11 | C13 | 0.0° | 0.0° |
| C8 | C9 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C14 | O15 | 6.3° | 0.0° |
| C8 | C9 | C14 | H14 | 126.3° | 120.0° |
| C8 | C9 | C14 | H14A | 113.7° | 120.0° |
| C9 | C8 | B16 | O15 | 7.3° | 0.4° |
| C9 | C8 | B16 | O17 | 112.3° | 179.8° |
| C10 | C8 | C9 | C11 | 0.2° | 0.0° |
| C10 | C8 | C9 | C14 | 179.6° | 180.0° |
| C8 | C10 | C12 | H10 | 180.0° | 180.0° |
| C8 | C10 | C12 | C13 | 0.2° | 0.6° |
| C8 | C10 | C12 | H12 | 179.9° | 180.0° |
| C10 | C8 | B16 | O15 | 173.0° | 179.9° |
| C10 | C8 | B16 | O17 | 67.4° | 0.0° |
| B16 | C8 | C9 | C11 | 179.5° | 179.8° |
| B16 | C8 | C9 | C14 | 0.6° | 0.2° |
| B16 | C8 | C10 | C12 | 179.4° | 180.0° |
| B16 | C8 | C10 | H10 | 0.6° | 0.0° |
| C8 | B16 | O15 | C14 | 11.5° | 0.4° |
| C8 | B16 | O15 | O17 | 118.0° | 179.9° |
| C8 | B16 | O17 | HO17 | 114.3° | 180.0° |
| C9 | C11 | C13 | H11 | 180.0° | 180.0° |
| C9 | C11 | C13 | C12 | 0.0° | 0.3° |
| C11 | C9 | C14 | O15 | 173.5° | 180.0° |
| C11 | C9 | C14 | H14 | 53.5° | 60.0° |
| C11 | C9 | C14 | H14A | 66.5° | 60.0° |
| C14 | C9 | C11 | C13 | 179.8° | 180.0° |
| C14 | C9 | C11 | H11 | 0.3° | 0.0° |
| C9 | C14 | O15 | H14 | 120.0° | 120.0° |
| C9 | C14 | O15 | H14A | 120.0° | 120.0° |
| C9 | C14 | H14 | H14A | 122.5° | 120.0° |
| C9 | C14 | O15 | B16 | 11.2° | 0.3° |
| C10 | C12 | C13 | C11 | 0.0° | 0.6° |
| C10 | C12 | C13 | H12 | 180.0° | 179.4° |
| H10 | C10 | C12 | C13 | 179.8° | 179.4° |
| H10 | C10 | C12 | H12 | 0.1° | 0.1° |
| C11 | C13 | C12 | H12 | 180.0° | 179.9° |
| H11 | C11 | C13 | C12 | 180.0° | 179.7° |
| O15 | C14 | H14 | H14A | 122.4° | 120.0° |
| C14 | O15 | B16 | O17 | 106.4° | 179.8° |
| H14 | C14 | O15 | B16 | 131.2° | 119.8° |
| H14A | C14 | O15 | B16 | 108.8° | 120.3° |
| O15 | B16 | O17 | HO17 | 0.0° | 0.2° |
