4UB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CAO | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.32Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.23Å | Aromatic |
| N10 | C12 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | N23 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | NAT | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | NAT | sing | 1.37Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.33Å | Aromatic |
| C20 | CAO | sing | 1.48Å | 1.39Å | Aromatic |
| C20 | NAT | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | CAO | 119.8° | 119.8° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C1 | CAO | C5 | 120.0° | 119.7° |
| C1 | CAO | C20 | 120.3° | 120.1° |
| CAO | C1 | H1 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.9° | 120.3° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C4 | C3 | H3 | 120.1° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | CAO | 120.2° | 119.8° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | CAO | C20 | 119.7° | 120.1° |
| CAO | C5 | H5 | 119.9° | 120.1° |
| N9 | C8 | C13 | 107.0° | 108.1° |
| C8 | N9 | N10 | 109.7° | 108.5° |
| N9 | C8 | H8 | 126.5° | 126.0° |
| C8 | C13 | C12 | 106.6° | 107.6° |
| C8 | C13 | C14 | 127.1° | 126.2° |
| C13 | C8 | H8 | 126.5° | 126.0° |
| N9 | N10 | C12 | 109.5° | 108.2° |
| N9 | N10 | H10 | 125.3° | 125.9° |
| N10 | C12 | C13 | 107.2° | 107.6° |
| C12 | N10 | H10 | 125.2° | 125.9° |
| N10 | C12 | H12 | 126.4° | 126.2° |
| C12 | C13 | C14 | 126.2° | 126.2° |
| C13 | C12 | H12 | 126.4° | 126.2° |
| C13 | C14 | C15 | 120.4° | 119.5° |
| C13 | C14 | N23 | 118.8° | 119.5° |
| C15 | C14 | N23 | 120.8° | 120.9° |
| C14 | C15 | NAT | 118.2° | 119.7° |
| C14 | C15 | H15 | 120.9° | 120.2° |
| C14 | N23 | C22 | 121.8° | 121.3° |
| C15 | NAT | C17 | 119.5° | 119.3° |
| C15 | NAT | C20 | 134.8° | 133.5° |
| NAT | C15 | H15 | 120.9° | 120.2° |
| N18 | C17 | C22 | 132.8° | 132.8° |
| N18 | C17 | NAT | 107.7° | 108.4° |
| C17 | N18 | C19 | 109.6° | 109.6° |
| C22 | C17 | NAT | 119.5° | 118.9° |
| C17 | C22 | N23 | 120.3° | 119.9° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| C17 | NAT | C20 | 105.7° | 107.2° |
| N18 | C19 | C20 | 108.7° | 108.3° |
| N18 | C19 | H19 | 125.7° | 125.9° |
| C19 | C20 | CAO | 128.3° | 126.7° |
| C19 | C20 | NAT | 108.3° | 106.6° |
| C20 | C19 | H19 | 125.6° | 125.8° |
| CAO | C20 | NAT | 123.4° | 126.7° |
| N23 | C22 | H22 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | CAO | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | CAO | C5 | 0.7° | 0.0° |
| C2 | C1 | CAO | C20 | 179.3° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| CAO | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | CAO | C5 | C4 | 0.8° | 0.0° |
| C1 | CAO | C5 | C20 | 178.5° | 180.0° |
| C1 | CAO | C20 | C19 | 176.3° | 21.3° |
| C1 | CAO | C20 | NAT | 2.0° | 158.2° |
| CAO | C1 | C2 | H2 | 179.7° | 179.9° |
| C1 | CAO | C5 | H5 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | CAO | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C5 | CAO | H5 | 180.0° | 180.0° |
| C4 | C5 | CAO | C20 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C5 | CAO | C20 | C19 | 2.2° | 158.8° |
| C5 | CAO | C20 | NAT | 179.4° | 21.8° |
| C5 | CAO | C1 | H1 | 179.3° | 179.7° |
| CAO | C5 | C4 | H4 | 179.6° | 180.0° |
| N9 | C8 | C13 | H8 | 180.0° | 179.7° |
| C8 | N9 | N10 | C12 | 0.1° | 0.1° |
| N9 | C8 | C13 | C12 | 0.5° | 0.0° |
| N9 | C8 | C13 | C14 | 179.3° | 179.9° |
| C8 | N9 | N10 | H10 | 179.9° | 180.0° |
| C13 | C8 | N9 | N10 | 0.4° | 0.0° |
| C8 | C13 | C12 | N10 | 0.4° | 0.1° |
| C8 | C13 | C12 | C14 | 178.8° | 179.9° |
| C8 | C13 | C14 | C15 | 1.7° | 0.1° |
| C8 | C13 | C14 | N23 | 179.3° | 179.7° |
| C8 | C13 | C12 | H12 | 179.6° | 180.0° |
| N9 | N10 | C12 | H10 | 180.0° | 179.9° |
| N9 | N10 | C12 | C13 | 0.2° | 0.1° |
| N10 | N9 | C8 | H8 | 179.6° | 179.8° |
| N9 | N10 | C12 | H12 | 179.8° | 180.0° |
| N10 | C12 | C13 | H12 | 180.0° | 179.9° |
| N10 | C12 | C13 | C14 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 176.9° | 180.0° |
| C12 | C13 | C14 | N23 | 2.1° | 0.3° |
| C12 | C13 | C8 | H8 | 179.5° | 179.7° |
| C13 | C12 | N10 | H10 | 179.8° | 180.0° |
| C13 | C14 | C15 | N23 | 178.9° | 179.6° |
| C13 | C14 | C15 | NAT | 179.6° | 179.9° |
| C13 | C14 | N23 | C22 | 179.8° | 179.9° |
| C14 | C13 | C8 | H8 | 0.7° | 0.2° |
| C14 | C13 | C12 | H12 | 0.8° | 0.1° |
| C13 | C14 | C15 | H15 | 0.4° | 0.1° |
| C14 | C15 | NAT | H15 | 180.0° | 180.0° |
| C14 | C15 | NAT | C17 | 0.1° | 0.0° |
| C14 | C15 | NAT | C20 | 179.4° | 180.0° |
| C15 | C14 | N23 | C22 | 0.9° | 0.3° |
| N23 | C14 | C15 | NAT | 0.6° | 0.3° |
| C14 | N23 | C22 | C17 | 0.6° | 0.0° |
| N23 | C14 | C15 | H15 | 179.3° | 179.7° |
| C14 | N23 | C22 | H22 | 179.4° | 180.0° |
| C15 | NAT | C17 | N18 | 180.0° | 179.9° |
| C15 | NAT | C17 | C22 | 0.1° | 0.3° |
| C15 | NAT | C17 | C20 | 179.7° | 179.9° |
| C15 | NAT | C20 | C19 | 179.9° | 179.6° |
| C15 | NAT | C20 | CAO | 1.2° | 0.1° |
| N18 | C17 | C22 | NAT | 179.9° | 179.7° |
| C17 | N18 | C19 | C20 | 0.4° | 0.5° |
| N18 | C17 | NAT | C20 | 0.3° | 0.0° |
| N18 | C17 | C22 | N23 | 179.8° | 180.0° |
| N18 | C17 | C22 | H22 | 0.2° | 0.1° |
| C17 | N18 | C19 | H19 | 179.7° | 180.0° |
| C22 | C17 | N18 | C19 | 179.9° | 180.0° |
| C22 | C17 | NAT | C20 | 179.8° | 179.7° |
| C17 | C22 | N23 | H22 | 180.0° | 180.0° |
| NAT | C17 | N18 | C19 | 0.0° | 0.3° |
| C17 | NAT | C20 | C19 | 0.5° | 0.3° |
| C17 | NAT | C20 | CAO | 179.2° | 179.8° |
| NAT | C17 | C22 | N23 | 0.1° | 0.3° |
| C17 | NAT | C15 | H15 | 179.8° | 179.9° |
| NAT | C17 | C22 | H22 | 179.9° | 179.7° |
| N18 | C19 | C20 | H19 | 180.0° | 179.5° |
| N18 | C19 | C20 | CAO | 179.1° | 180.0° |
| N18 | C19 | C20 | NAT | 0.5° | 0.5° |
| C19 | C20 | CAO | NAT | 178.4° | 179.4° |
| C20 | CAO | C1 | H1 | 0.7° | 0.2° |
| C20 | CAO | C5 | H5 | 0.7° | 0.1° |
| CAO | C20 | C19 | H19 | 0.9° | 0.5° |
| C20 | NAT | C15 | H15 | 0.6° | 0.0° |
| NAT | C20 | C19 | H19 | 179.5° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H10 | N10 | C12 | H12 | 0.2° | 0.1° |
