KUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.38Å | 1.45Å | |
| C14 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C08 | sing | 1.40Å | 1.45Å | Aromatic |
| N13 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.42Å | |
| C11 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| C06 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | O18 | sing | 1.43Å | 1.44Å | |
| C17 | O18 | sing | 1.36Å | 1.43Å | |
| C17 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | N13 | 118.8° | 120.5° |
| N15 | C14 | C08 | 121.2° | 120.4° |
| C14 | N15 | H11 | 109.5° | 120.0° |
| C14 | N15 | H12 | 109.5° | 120.1° |
| N13 | C14 | C08 | 120.0° | 119.0° |
| C14 | N13 | C11 | 120.8° | 120.7° |
| C14 | C08 | C07 | 119.0° | 120.8° |
| C14 | C08 | C09 | 116.8° | 118.5° |
| N13 | C11 | N12 | 118.2° | 119.3° |
| N13 | C11 | N10 | 122.2° | 121.6° |
| C08 | C07 | C06 | 112.5° | 109.5° |
| C07 | C08 | C09 | 124.1° | 120.7° |
| C08 | C07 | H8 | 108.7° | 109.4° |
| C08 | C07 | H9 | 108.7° | 109.5° |
| C07 | C06 | C16 | 120.1° | 119.9° |
| C07 | C06 | C05 | 119.9° | 120.0° |
| C06 | C07 | H8 | 108.7° | 109.5° |
| C06 | C07 | H9 | 108.7° | 109.5° |
| C08 | C09 | N10 | 119.3° | 119.3° |
| C08 | C09 | H10 | 120.4° | 120.3° |
| N12 | C11 | N10 | 119.6° | 119.1° |
| C11 | N12 | H1 | 109.5° | 120.1° |
| C11 | N12 | H2 | 109.5° | 119.9° |
| C11 | N10 | C09 | 120.8° | 120.9° |
| C16 | C06 | C05 | 120.0° | 120.1° |
| C06 | C16 | C17 | 119.7° | 120.0° |
| C06 | C16 | H13 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.2° |
| C06 | C05 | H7 | 119.9° | 119.9° |
| N10 | C09 | H10 | 120.3° | 120.4° |
| C16 | C17 | O18 | 122.2° | 120.1° |
| C16 | C17 | C03 | 120.5° | 119.9° |
| C17 | C16 | H13 | 120.2° | 120.0° |
| C05 | C04 | C03 | 119.8° | 120.0° |
| C05 | C04 | H6 | 120.1° | 120.0° |
| C04 | C05 | H7 | 120.0° | 119.9° |
| C19 | O18 | C17 | 115.1° | 117.0° |
| O18 | C19 | H14 | 109.5° | 109.5° |
| O18 | C19 | H15 | 109.5° | 109.5° |
| O18 | C19 | H16 | 109.4° | 109.5° |
| O18 | C17 | C03 | 117.3° | 120.0° |
| C17 | C03 | C04 | 119.8° | 119.8° |
| C17 | C03 | O02 | 117.5° | 120.1° |
| C04 | C03 | O02 | 122.7° | 120.1° |
| C03 | C04 | H6 | 120.1° | 120.0° |
| C03 | O02 | C01 | 115.2° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.4° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| H1 | N12 | H2 | 109.5° | 120.0° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H11 | N15 | H12 | 109.4° | 119.9° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | N13 | C08 | 178.3° | 179.5° |
| N15 | C14 | N13 | C11 | 179.2° | 180.0° |
| N15 | C14 | C08 | C07 | 0.3° | 0.3° |
| N15 | C14 | C08 | C09 | 179.7° | 180.0° |
| C14 | N15 | H11 | H12 | 120.0° | 179.9° |
| N13 | C14 | C08 | C07 | 178.6° | 179.8° |
| N13 | C14 | C08 | C09 | 2.0° | 0.5° |
| C14 | N13 | C11 | N12 | 178.6° | 179.8° |
| C14 | N13 | C11 | N10 | 1.5° | 0.3° |
| N13 | C14 | N15 | H11 | 0.0° | 0.1° |
| N13 | C14 | N15 | H12 | 120.0° | 180.0° |
| C08 | C14 | N13 | C11 | 2.4° | 0.5° |
| C14 | C08 | C07 | C09 | 179.3° | 179.7° |
| C14 | C08 | C07 | C06 | 175.4° | 84.7° |
| C14 | C08 | C09 | N10 | 0.8° | 0.3° |
| C14 | C08 | C07 | H8 | 64.1° | 35.3° |
| C14 | C08 | C07 | H9 | 55.0° | 155.3° |
| C14 | C08 | C09 | H10 | 179.2° | 179.7° |
| C08 | C14 | N15 | H11 | 178.3° | 179.5° |
| C08 | C14 | N15 | H12 | 61.7° | 0.5° |
| N13 | C11 | N12 | N10 | 180.0° | 180.0° |
| N13 | C11 | N10 | C09 | 0.2° | 0.1° |
| N13 | C11 | N12 | H1 | 0.0° | 180.0° |
| N13 | C11 | N12 | H2 | 120.0° | 0.3° |
| C08 | C07 | C06 | H8 | 120.4° | 120.0° |
| C08 | C07 | C06 | H9 | 120.4° | 120.0° |
| C08 | C07 | C06 | C16 | 94.2° | 90.0° |
| C08 | C07 | C06 | C05 | 86.8° | 90.6° |
| C07 | C08 | C09 | N10 | 179.9° | 180.0° |
| C08 | C07 | H8 | H9 | 118.6° | 120.0° |
| C07 | C08 | C09 | H10 | 0.1° | 0.0° |
| C06 | C07 | C08 | C09 | 3.9° | 95.0° |
| C07 | C06 | C16 | C05 | 179.1° | 179.4° |
| C07 | C06 | C16 | C17 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 180.0° | 179.7° |
| C07 | C06 | C05 | H7 | 0.0° | 0.3° |
| C06 | C07 | H8 | H9 | 118.6° | 120.0° |
| C07 | C06 | C16 | H13 | 0.2° | 0.5° |
| C08 | C09 | N10 | C11 | 0.1° | 0.1° |
| C08 | C09 | N10 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | H8 | 116.6° | 145.0° |
| C09 | C08 | C07 | H9 | 124.3° | 25.0° |
| N12 | C11 | N10 | C09 | 179.9° | 180.0° |
| C11 | N12 | H1 | H2 | 120.0° | 179.7° |
| N10 | C11 | N12 | H1 | 179.9° | 0.1° |
| N10 | C11 | N12 | H2 | 59.9° | 179.7° |
| C11 | N10 | C09 | H10 | 179.9° | 179.9° |
| C06 | C16 | C17 | H13 | 180.0° | 179.5° |
| C16 | C06 | C05 | C04 | 0.9° | 0.3° |
| C06 | C16 | C17 | O18 | 179.8° | 179.7° |
| C06 | C16 | C17 | C03 | 0.0° | 0.5° |
| C16 | C06 | C05 | H7 | 179.1° | 179.8° |
| C16 | C06 | C07 | H8 | 26.3° | 150.0° |
| C16 | C06 | C07 | H9 | 145.4° | 30.0° |
| C05 | C06 | C16 | C17 | 0.7° | 0.5° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H6 | 179.7° | 179.9° |
| C05 | C06 | C07 | H8 | 152.8° | 29.4° |
| C05 | C06 | C07 | H9 | 33.7° | 149.4° |
| C05 | C06 | C16 | H13 | 179.3° | 180.0° |
| C16 | C17 | O18 | C19 | 4.1° | 0.3° |
| C16 | C17 | O18 | C03 | 179.8° | 179.7° |
| C16 | C17 | C03 | C04 | 0.6° | 0.3° |
| C16 | C17 | C03 | O02 | 180.0° | 179.8° |
| C05 | C04 | C03 | C17 | 0.4° | 0.1° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.8° | 180.0° |
| C19 | O18 | C17 | C03 | 175.6° | 180.0° |
| O18 | C19 | H14 | H15 | 120.0° | 120.1° |
| O18 | C19 | H14 | H16 | 120.0° | 120.0° |
| O18 | C19 | H15 | H16 | 120.0° | 120.0° |
| O18 | C17 | C03 | C04 | 179.6° | 180.0° |
| O18 | C17 | C03 | O02 | 0.2° | 0.0° |
| O18 | C17 | C16 | H13 | 0.2° | 0.2° |
| C17 | O18 | C19 | H14 | 180.0° | 180.0° |
| C17 | O18 | C19 | H15 | 60.0° | 60.0° |
| C17 | O18 | C19 | H16 | 60.0° | 60.0° |
| C17 | C03 | C04 | O02 | 179.4° | 179.9° |
| C17 | C03 | O02 | C01 | 136.8° | 180.0° |
| C17 | C03 | C04 | H6 | 179.6° | 179.9° |
| C03 | C17 | C16 | H13 | 180.0° | 179.9° |
| C04 | C03 | O02 | C01 | 43.8° | 0.1° |
| C03 | C04 | C05 | H7 | 179.7° | 180.0° |
| C03 | O02 | C01 | H3 | 180.0° | 59.9° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 180.0° |
| O02 | C03 | C04 | H6 | 0.2° | 0.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C04 | C05 | H7 | 0.3° | 0.0° |
| H14 | C19 | H15 | H16 | 120.0° | 119.9° |
