KTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | doub | 1.48Å | 1.48Å | |
| P1 | C1 | sing | 1.82Å | 1.90Å | |
| P1 | O3 | sing | 1.61Å | 1.61Å | |
| P1 | O4 | sing | 1.61Å | 1.61Å | |
| O2 | C2 | doub | 1.21Å | 1.18Å | |
| C1 | C2 | sing | 1.51Å | 1.77Å | |
| C1 | C14 | sing | 1.51Å | 1.57Å | |
| C1 | HC1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.47Å | 1.55Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.47Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.41Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.36Å | 1.43Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | HC11 | sing | 1.08Å | 1.10Å | |
| C12 | HC12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.48Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.42Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.43Å | Aromatic |
| C16 | HC16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | HC17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.36Å | 1.44Å | Aromatic |
| C18 | HC18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | HC19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.43Å | Aromatic |
| C21 | HC21 | sing | 1.08Å | 1.10Å | |
| C22 | HC22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | C1 | 114.7° | 109.5° |
| O1 | P1 | O3 | 104.2° | 109.5° |
| O1 | P1 | O4 | 105.8° | 109.5° |
| C1 | P1 | O3 | 112.4° | 109.5° |
| C1 | P1 | O4 | 110.9° | 109.5° |
| P1 | C1 | C2 | 127.6° | 109.5° |
| P1 | C1 | C14 | 103.9° | 109.5° |
| P1 | C1 | HC1 | 101.5° | 109.5° |
| O3 | P1 | O4 | 108.4° | 109.5° |
| P1 | O3 | HO3 | 104.1° | 106.8° |
| P1 | O4 | HO4 | 105.8° | 106.7° |
| O2 | C2 | C1 | 120.9° | 120.0° |
| O2 | C2 | C3 | 105.2° | 120.0° |
| C2 | C1 | C14 | 111.5° | 109.5° |
| C2 | C1 | HC1 | 91.8° | 109.4° |
| C1 | C2 | C3 | 133.8° | 120.0° |
| C14 | C1 | HC1 | 121.5° | 109.4° |
| C1 | C14 | C13 | 121.5° | 120.2° |
| C1 | C14 | C15 | 120.5° | 120.2° |
| C2 | C3 | C4 | 118.7° | 119.8° |
| C2 | C3 | C12 | 123.6° | 119.8° |
| C4 | C3 | C12 | 117.7° | 120.4° |
| C3 | C4 | C5 | 121.5° | 119.4° |
| C3 | C4 | HC4 | 119.4° | 120.3° |
| C3 | C12 | C11 | 122.2° | 120.8° |
| C3 | C12 | HC12 | 119.9° | 119.6° |
| C5 | C4 | HC4 | 119.1° | 120.3° |
| C4 | C5 | C6 | 120.3° | 121.1° |
| C4 | C5 | C10 | 119.7° | 119.6° |
| C6 | C5 | C10 | 120.0° | 119.3° |
| C5 | C6 | C7 | 119.8° | 119.7° |
| C5 | C6 | HC6 | 120.0° | 120.1° |
| C5 | C10 | C9 | 119.9° | 119.3° |
| C5 | C10 | C11 | 119.7° | 119.7° |
| C7 | C6 | HC6 | 120.2° | 120.2° |
| C6 | C7 | C8 | 120.2° | 121.0° |
| C6 | C7 | HC7 | 119.0° | 119.5° |
| C8 | C7 | HC7 | 120.7° | 119.5° |
| C7 | C8 | C9 | 120.5° | 121.0° |
| C7 | C8 | HC8 | 120.1° | 119.5° |
| C9 | C8 | HC8 | 119.4° | 119.5° |
| C8 | C9 | C10 | 119.5° | 119.7° |
| C8 | C9 | HC9 | 121.1° | 120.1° |
| C10 | C9 | HC9 | 119.4° | 120.1° |
| C9 | C10 | C11 | 120.4° | 121.0° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C10 | C11 | HC11 | 119.8° | 120.0° |
| C12 | C11 | HC11 | 121.0° | 120.0° |
| C11 | C12 | HC12 | 117.9° | 119.6° |
| C14 | C13 | C22 | 121.9° | 121.0° |
| C14 | C13 | HC13 | 118.8° | 119.5° |
| C13 | C14 | C15 | 118.0° | 119.6° |
| C22 | C13 | HC13 | 119.2° | 119.5° |
| C13 | C22 | C21 | 120.8° | 121.0° |
| C13 | C22 | HC22 | 119.4° | 119.5° |
| C14 | C15 | C16 | 121.8° | 121.2° |
| C14 | C15 | C20 | 119.2° | 119.4° |
| C16 | C15 | C20 | 119.0° | 119.3° |
| C15 | C16 | C17 | 120.5° | 119.7° |
| C15 | C16 | HC16 | 119.4° | 120.2° |
| C15 | C20 | C19 | 120.1° | 119.4° |
| C15 | C20 | C21 | 119.9° | 119.3° |
| C17 | C16 | HC16 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.3° | 121.0° |
| C16 | C17 | HC17 | 119.9° | 119.5° |
| C18 | C17 | HC17 | 119.8° | 119.5° |
| C17 | C18 | C19 | 120.1° | 121.0° |
| C17 | C18 | HC18 | 119.7° | 119.5° |
| C19 | C18 | HC18 | 120.2° | 119.5° |
| C18 | C19 | C20 | 120.1° | 119.6° |
| C18 | C19 | HC19 | 120.8° | 120.1° |
| C20 | C19 | HC19 | 119.1° | 120.2° |
| C19 | C20 | C21 | 120.0° | 121.3° |
| C20 | C21 | C22 | 120.2° | 119.7° |
| C20 | C21 | HC21 | 119.3° | 120.2° |
| C22 | C21 | HC21 | 120.5° | 120.1° |
| C21 | C22 | HC22 | 119.8° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | C1 | O3 | 118.8° | 120.0° |
| O1 | P1 | C1 | O4 | 119.7° | 120.0° |
| O1 | P1 | O3 | O4 | 112.3° | 120.0° |
| O1 | P1 | C1 | C2 | 49.2° | 54.1° |
| O1 | P1 | C1 | C14 | 178.9° | 66.0° |
| O1 | P1 | C1 | HC1 | 52.1° | 174.1° |
| O1 | P1 | O3 | HO3 | 180.0° | 59.9° |
| O1 | P1 | O4 | HO4 | 180.0° | 60.0° |
| C1 | P1 | O3 | O4 | 122.9° | 120.0° |
| P1 | C1 | C2 | O2 | 104.6° | 98.5° |
| P1 | C1 | C2 | C14 | 129.0° | 120.0° |
| P1 | C1 | C2 | HC1 | 105.9° | 120.0° |
| P1 | C1 | C14 | HC1 | 113.1° | 120.0° |
| P1 | C1 | C2 | C3 | 75.0° | 81.3° |
| C1 | P1 | O3 | HO3 | 55.2° | 60.1° |
| C1 | P1 | O4 | HO4 | 55.0° | 60.1° |
| P1 | C1 | C14 | C13 | 50.2° | 27.3° |
| P1 | C1 | C14 | C15 | 129.7° | 152.4° |
| O3 | P1 | C1 | C2 | 69.5° | 174.1° |
| O3 | P1 | C1 | C14 | 62.3° | 54.1° |
| O3 | P1 | C1 | HC1 | 170.8° | 65.9° |
| O3 | P1 | O4 | HO4 | 68.8° | 180.0° |
| O4 | P1 | C1 | C2 | 168.9° | 65.9° |
| O4 | P1 | C1 | C14 | 59.2° | 174.0° |
| O4 | P1 | C1 | HC1 | 67.6° | 54.0° |
| O4 | P1 | O3 | HO3 | 67.7° | 180.0° |
| O2 | C2 | C1 | C3 | 179.6° | 179.8° |
| O2 | C2 | C1 | C14 | 24.4° | 21.5° |
| O2 | C2 | C1 | HC1 | 149.5° | 141.4° |
| O2 | C2 | C3 | C4 | 179.9° | 6.4° |
| O2 | C2 | C3 | C12 | 0.1° | 173.8° |
| C2 | C1 | C14 | HC1 | 106.3° | 119.9° |
| C1 | C2 | C3 | C4 | 0.5° | 173.4° |
| C1 | C2 | C3 | C12 | 179.7° | 6.4° |
| C2 | C1 | C14 | C13 | 90.5° | 92.7° |
| C2 | C1 | C14 | C15 | 89.6° | 87.6° |
| C14 | C1 | C2 | C3 | 156.0° | 158.7° |
| C1 | C14 | C13 | C15 | 179.9° | 179.7° |
| C1 | C14 | C13 | C22 | 179.7° | 180.0° |
| C1 | C14 | C13 | HC13 | 0.3° | 0.0° |
| C1 | C14 | C15 | C16 | 0.3° | 0.6° |
| C1 | C14 | C15 | C20 | 179.8° | 179.8° |
| HC1 | C1 | C2 | C3 | 31.0° | 38.8° |
| HC1 | C1 | C14 | C13 | 163.3° | 147.4° |
| HC1 | C1 | C14 | C15 | 16.7° | 32.3° |
| C2 | C3 | C4 | C12 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C2 | C3 | C4 | HC4 | 0.2° | 0.0° |
| C2 | C3 | C12 | C11 | 179.8° | 180.0° |
| C2 | C3 | C12 | HC12 | 0.3° | 0.1° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C10 | 0.0° | 0.5° |
| C4 | C3 | C12 | C11 | 0.0° | 0.2° |
| C4 | C3 | C12 | HC12 | 180.0° | 179.8° |
| C12 | C3 | C4 | C5 | 0.1° | 0.5° |
| C12 | C3 | C4 | HC4 | 179.9° | 179.8° |
| C3 | C12 | C11 | C10 | 0.1° | 0.0° |
| C3 | C12 | C11 | HC12 | 180.0° | 180.0° |
| C3 | C12 | C11 | HC11 | 179.9° | 179.9° |
| C4 | C5 | C6 | C10 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.9° | 179.7° |
| C4 | C5 | C6 | HC6 | 0.0° | 0.3° |
| C4 | C5 | C10 | C9 | 179.9° | 179.8° |
| C4 | C5 | C10 | C11 | 0.2° | 0.2° |
| HC4 | C4 | C5 | C6 | 0.0° | 0.0° |
| HC4 | C4 | C5 | C10 | 180.0° | 179.8° |
| C5 | C6 | C7 | HC6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | HC7 | 179.7° | 180.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C6 | C5 | C10 | C11 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | C6 | HC6 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C5 | C10 | C9 | C11 | 179.8° | 180.0° |
| C5 | C10 | C9 | HC9 | 180.0° | 180.0° |
| C5 | C10 | C11 | C12 | 0.2° | 0.0° |
| C5 | C10 | C11 | HC11 | 179.8° | 179.9° |
| C6 | C7 | C8 | HC7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | HC8 | 179.7° | 180.0° |
| HC6 | C6 | C7 | C8 | 179.8° | 180.0° |
| HC6 | C6 | C7 | HC7 | 0.2° | 0.1° |
| C7 | C8 | C9 | HC8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | HC9 | 179.8° | 179.9° |
| HC7 | C7 | C8 | C9 | 179.7° | 180.0° |
| HC7 | C7 | C8 | HC8 | 0.3° | 0.1° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| HC8 | C8 | C9 | C10 | 179.9° | 180.0° |
| HC8 | C8 | C9 | HC9 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | HC11 | 0.1° | 0.1° |
| HC9 | C9 | C10 | C11 | 0.2° | 0.0° |
| C10 | C11 | C12 | HC11 | 180.0° | 179.9° |
| C10 | C11 | C12 | HC12 | 179.9° | 180.0° |
| HC11 | C11 | C12 | HC12 | 0.1° | 0.1° |
| C14 | C13 | C22 | HC13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.8° | 179.7° |
| C13 | C14 | C15 | C20 | 0.2° | 0.5° |
| C14 | C13 | C22 | C21 | 0.1° | 0.1° |
| C14 | C13 | C22 | HC22 | 180.0° | 179.9° |
| C22 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C22 | C21 | C20 | 0.1° | 0.0° |
| C13 | C22 | C21 | HC22 | 180.0° | 180.0° |
| C13 | C22 | C21 | HC21 | 179.9° | 180.0° |
| HC13 | C13 | C14 | C15 | 179.8° | 179.8° |
| HC13 | C13 | C22 | C21 | 180.0° | 180.0° |
| HC13 | C13 | C22 | HC22 | 0.0° | 0.0° |
| C14 | C15 | C16 | C20 | 179.9° | 179.2° |
| C14 | C15 | C16 | C17 | 180.0° | 179.7° |
| C14 | C15 | C16 | HC16 | 0.0° | 0.5° |
| C14 | C15 | C20 | C19 | 179.9° | 179.7° |
| C14 | C15 | C20 | C21 | 0.0° | 0.5° |
| C15 | C16 | C17 | HC16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | HC17 | 180.0° | 179.7° |
| C16 | C15 | C20 | C19 | 0.2° | 0.4° |
| C16 | C15 | C20 | C21 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.5° |
| C20 | C15 | C16 | HC16 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 0.2° | 0.2° |
| C15 | C20 | C19 | C21 | 179.9° | 179.9° |
| C15 | C20 | C19 | HC19 | 179.8° | 179.8° |
| C15 | C20 | C21 | C22 | 0.1° | 0.2° |
| C15 | C20 | C21 | HC21 | 179.9° | 179.8° |
| C16 | C17 | C18 | HC17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | HC18 | 180.0° | 180.0° |
| HC16 | C16 | C17 | C18 | 180.0° | 180.0° |
| HC16 | C16 | C17 | HC17 | 0.0° | 0.0° |
| C17 | C18 | C19 | HC18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | HC19 | 179.9° | 180.0° |
| HC17 | C17 | C18 | C19 | 180.0° | 180.0° |
| HC17 | C17 | C18 | HC18 | 0.0° | 0.0° |
| C18 | C19 | C20 | HC19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| HC18 | C18 | C19 | C20 | 179.8° | 179.9° |
| HC18 | C18 | C19 | HC19 | 0.1° | 0.0° |
| C19 | C20 | C21 | C22 | 180.0° | 179.9° |
| C19 | C20 | C21 | HC21 | 0.0° | 0.1° |
| HC19 | C19 | C20 | C21 | 0.1° | 0.1° |
| C20 | C21 | C22 | HC21 | 180.0° | 180.0° |
| C20 | C21 | C22 | HC22 | 179.9° | 180.0° |
| HC21 | C21 | C22 | HC22 | 0.1° | 0.0° |
