4UM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C11 | doub | 1.22Å | 1.21Å | |
| C11 | N14 | sing | 1.35Å | 1.35Å | |
| C11 | C8 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| N5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | O13 | doub | 1.22Å | 1.21Å | |
| C10 | O12 | sing | 1.35Å | 1.35Å | |
| O12 | C16 | sing | 1.45Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C11 | N14 | 119.9° | 120.1° |
| O15 | C11 | C8 | 120.8° | 120.0° |
| N14 | C11 | C8 | 119.3° | 120.0° |
| C11 | N14 | H11 | 120.0° | 120.0° |
| C11 | N14 | H12 | 120.0° | 120.0° |
| C11 | C8 | C9 | 119.1° | 119.9° |
| C11 | C8 | C4 | 120.7° | 119.9° |
| C8 | C9 | C6 | 120.3° | 120.7° |
| C9 | C8 | C4 | 120.2° | 120.1° |
| C8 | C9 | H10 | 119.9° | 119.7° |
| C9 | C6 | C2 | 120.4° | 120.3° |
| C9 | C6 | H9 | 119.8° | 119.9° |
| C6 | C9 | H10 | 119.9° | 119.7° |
| C8 | C4 | C1 | 120.1° | 119.4° |
| C8 | C4 | H7 | 120.0° | 120.2° |
| C6 | C2 | C1 | 120.5° | 119.7° |
| C6 | C2 | N5 | 132.2° | 132.9° |
| C2 | C6 | H9 | 119.8° | 119.8° |
| C4 | C1 | C2 | 118.6° | 119.8° |
| C4 | C1 | C3 | 134.2° | 133.2° |
| C1 | C4 | H7 | 119.9° | 120.3° |
| C1 | C2 | N5 | 107.3° | 107.3° |
| C2 | C1 | C3 | 107.2° | 107.0° |
| C2 | N5 | C7 | 109.5° | 108.9° |
| C2 | N5 | H8 | 125.2° | 125.5° |
| C1 | C3 | C7 | 106.9° | 107.6° |
| C1 | C3 | H6 | 126.5° | 126.2° |
| N5 | C7 | C3 | 109.0° | 109.2° |
| N5 | C7 | C10 | 122.0° | 125.4° |
| C7 | N5 | H8 | 125.3° | 125.6° |
| C3 | C7 | C10 | 128.9° | 125.5° |
| C7 | C3 | H6 | 126.6° | 126.2° |
| C7 | C10 | O13 | 118.3° | 120.0° |
| C7 | C10 | O12 | 123.3° | 120.0° |
| O13 | C10 | O12 | 118.2° | 120.0° |
| C10 | O12 | C16 | 115.7° | 117.0° |
| O12 | C16 | C17 | 110.1° | 109.4° |
| O12 | C16 | H1 | 109.3° | 109.5° |
| O12 | C16 | H2 | 109.3° | 109.5° |
| C17 | C16 | H1 | 109.3° | 109.5° |
| C17 | C16 | H2 | 109.3° | 109.4° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.4° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H11 | N14 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C11 | N14 | C8 | 178.9° | 179.9° |
| O15 | C11 | C8 | C9 | 73.1° | 179.9° |
| O15 | C11 | C8 | C4 | 108.9° | 0.0° |
| O15 | C11 | N14 | H11 | 0.0° | 180.0° |
| O15 | C11 | N14 | H12 | 180.0° | 0.1° |
| N14 | C11 | C8 | C9 | 108.0° | 0.2° |
| N14 | C11 | C8 | C4 | 70.0° | 179.9° |
| C11 | N14 | H11 | H12 | 180.0° | 179.8° |
| C11 | C8 | C9 | C4 | 178.0° | 179.9° |
| C11 | C8 | C9 | C6 | 179.5° | 179.7° |
| C11 | C8 | C4 | C1 | 179.4° | 180.0° |
| C11 | C8 | C4 | H7 | 0.6° | 0.0° |
| C11 | C8 | C9 | H10 | 0.6° | 0.0° |
| C8 | C11 | N14 | H11 | 179.0° | 0.1° |
| C8 | C11 | N14 | H12 | 1.0° | 180.0° |
| C8 | C9 | C6 | H10 | 180.0° | 179.7° |
| C8 | C9 | C6 | C2 | 0.7° | 0.2° |
| C9 | C8 | C4 | C1 | 1.4° | 0.1° |
| C9 | C8 | C4 | H7 | 178.6° | 179.8° |
| C8 | C9 | C6 | H9 | 179.3° | 179.9° |
| C6 | C9 | C8 | C4 | 1.5° | 0.1° |
| C9 | C6 | C2 | H9 | 180.0° | 179.9° |
| C9 | C6 | C2 | C1 | 0.2° | 0.0° |
| C9 | C6 | C2 | N5 | 179.2° | 179.9° |
| C8 | C4 | C1 | H7 | 180.0° | 179.9° |
| C8 | C4 | C1 | C2 | 0.5° | 0.3° |
| C8 | C4 | C1 | C3 | 179.5° | 180.0° |
| C4 | C8 | C9 | H10 | 178.5° | 179.9° |
| C6 | C2 | C1 | C4 | 0.2° | 0.2° |
| C6 | C2 | C1 | N5 | 179.3° | 179.9° |
| C6 | C2 | C1 | C3 | 179.7° | 180.0° |
| C6 | C2 | N5 | C7 | 179.9° | 180.0° |
| C6 | C2 | N5 | H8 | 0.1° | 0.1° |
| C2 | C6 | C9 | H10 | 179.3° | 179.9° |
| C4 | C1 | C2 | C3 | 179.9° | 179.8° |
| C4 | C1 | C2 | N5 | 179.5° | 179.8° |
| C4 | C1 | C3 | C7 | 179.8° | 179.8° |
| C4 | C1 | C3 | H6 | 0.2° | 0.2° |
| C1 | C2 | N5 | C7 | 1.0° | 0.0° |
| C2 | C1 | C3 | C7 | 0.3° | 0.0° |
| C2 | C1 | C3 | H6 | 179.7° | 180.0° |
| C2 | C1 | C4 | H7 | 179.4° | 179.6° |
| C1 | C2 | N5 | H8 | 179.0° | 180.0° |
| C1 | C2 | C6 | H9 | 179.8° | 179.9° |
| N5 | C2 | C1 | C3 | 0.4° | 0.0° |
| C2 | N5 | C7 | H8 | 180.0° | 180.0° |
| C2 | N5 | C7 | C3 | 1.2° | 0.0° |
| C2 | N5 | C7 | C10 | 178.8° | 180.0° |
| N5 | C2 | C6 | H9 | 0.8° | 0.0° |
| C1 | C3 | C7 | N5 | 0.9° | 0.0° |
| C1 | C3 | C7 | H6 | 180.0° | 180.0° |
| C1 | C3 | C7 | C10 | 178.3° | 180.0° |
| C3 | C1 | C4 | H7 | 0.5° | 0.1° |
| N5 | C7 | C3 | C10 | 177.5° | 180.0° |
| N5 | C7 | C10 | O13 | 13.0° | 179.9° |
| N5 | C7 | C10 | O12 | 162.7° | 0.2° |
| N5 | C7 | C3 | H6 | 179.2° | 180.0° |
| C3 | C7 | C10 | O13 | 169.8° | 0.0° |
| C3 | C7 | C10 | O12 | 14.5° | 179.7° |
| C3 | C7 | N5 | H8 | 178.8° | 180.0° |
| C7 | C10 | O13 | O12 | 175.9° | 179.7° |
| C7 | C10 | O12 | C16 | 150.0° | 179.7° |
| C10 | C7 | C3 | H6 | 1.7° | 0.1° |
| C10 | C7 | N5 | H8 | 1.2° | 0.1° |
| O13 | C10 | O12 | C16 | 25.6° | 0.0° |
| C10 | O12 | C16 | C17 | 116.5° | 180.0° |
| C10 | O12 | C16 | H1 | 3.6° | 60.0° |
| C10 | O12 | C16 | H2 | 123.3° | 60.0° |
| O12 | C16 | C17 | H1 | 120.1° | 120.0° |
| O12 | C16 | C17 | H2 | 120.1° | 120.0° |
| O12 | C16 | H1 | H2 | 119.7° | 120.1° |
| O12 | C16 | C17 | H3 | 180.0° | 180.0° |
| O12 | C16 | C17 | H4 | 60.0° | 60.1° |
| O12 | C16 | C17 | H5 | 60.0° | 60.0° |
| C17 | C16 | H1 | H2 | 119.7° | 120.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.1° |
| H1 | C16 | C17 | H3 | 59.9° | 60.0° |
| H1 | C16 | C17 | H4 | 179.9° | 59.9° |
| H1 | C16 | C17 | H5 | 60.1° | 180.0° |
| H2 | C16 | C17 | H3 | 59.9° | 60.1° |
| H2 | C16 | C17 | H4 | 60.1° | 180.0° |
| H2 | C16 | C17 | H5 | 179.9° | 60.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H9 | C6 | C9 | H10 | 0.6° | 0.1° |
