KH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | N4 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.47Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C22 | sing | 1.47Å | 1.50Å | |
| C22 | O6 | doub | 1.22Å | 1.24Å | |
| C22 | S1 | sing | 1.76Å | 1.80Å | |
| S1 | C11 | sing | 1.81Å | 1.84Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| O2 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | N1 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | N2 | sing | 1.46Å | 1.45Å | |
| C12 | N1 | sing | 1.46Å | 1.45Å | |
| N2 | C16 | sing | 1.35Å | 1.45Å | |
| O3 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| O4 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| O3P | P | sing | 1.61Å | 1.61Å | |
| O2P | C19 | sing | 1.43Å | 1.42Å | |
| O2P | P | sing | 1.61Å | 1.61Å | |
| C20 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C21 | sing | 1.53Å | 1.50Å | |
| P | O1P | doub | 1.48Å | 1.61Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| P | OXT | sing | 1.61Å | 196.75Å | |
| OXT | H27 | sing | 0.97Å | 0.00Å | |
| O3P | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 108.5° | 107.6° |
| N3 | C2 | N4 | 110.2° | 109.0° |
| C2 | N3 | H2 | 125.7° | 126.2° |
| N3 | C2 | H3 | 124.9° | 125.5° |
| N3 | C4 | C5 | 106.3° | 106.7° |
| N3 | C4 | H1 | 126.8° | 126.6° |
| C4 | N3 | H2 | 125.7° | 126.2° |
| C2 | N4 | C5 | 108.2° | 109.0° |
| N4 | C2 | H3 | 124.9° | 125.5° |
| C4 | C5 | N4 | 106.8° | 107.6° |
| C4 | C5 | C22 | 132.4° | 126.2° |
| C5 | C4 | H1 | 126.8° | 126.6° |
| N4 | C5 | C22 | 120.8° | 126.2° |
| C5 | C22 | O6 | 120.5° | 120.0° |
| C5 | C22 | S1 | 118.4° | 120.0° |
| O6 | C22 | S1 | 121.2° | 120.0° |
| C22 | S1 | C11 | 96.9° | 100.0° |
| S1 | C11 | C12 | 115.4° | 109.5° |
| S1 | C11 | H5 | 108.0° | 109.5° |
| S1 | C11 | H6 | 107.9° | 109.5° |
| C11 | C12 | N1 | 110.3° | 109.5° |
| C12 | C11 | H5 | 107.9° | 109.5° |
| C12 | C11 | H6 | 108.0° | 109.4° |
| C11 | C12 | H7 | 109.3° | 109.5° |
| C11 | C12 | H8 | 109.3° | 109.5° |
| O2 | C13 | C14 | 119.7° | 120.0° |
| O2 | C13 | N1 | 121.3° | 120.0° |
| C14 | C13 | N1 | 119.0° | 120.0° |
| C13 | C14 | C15 | 108.7° | 109.5° |
| C13 | C14 | H10 | 109.7° | 109.4° |
| C13 | C14 | H11 | 109.7° | 109.4° |
| C13 | N1 | C12 | 123.7° | 120.1° |
| C13 | N1 | H9 | 118.1° | 120.0° |
| C14 | C15 | N2 | 108.4° | 109.4° |
| C15 | C14 | H10 | 109.6° | 109.5° |
| C15 | C14 | H11 | 109.7° | 109.5° |
| C14 | C15 | H12 | 109.7° | 109.5° |
| C14 | C15 | H13 | 109.7° | 109.4° |
| C15 | N2 | C16 | 122.8° | 120.0° |
| N2 | C15 | H12 | 109.7° | 109.5° |
| N2 | C15 | H13 | 109.7° | 109.5° |
| C15 | N2 | H14 | 118.6° | 120.1° |
| N1 | C12 | H7 | 109.2° | 109.5° |
| N1 | C12 | H8 | 109.2° | 109.4° |
| C12 | N1 | H9 | 118.2° | 119.9° |
| N2 | C16 | O3 | 121.3° | 120.0° |
| N2 | C16 | C17 | 117.6° | 120.0° |
| C16 | N2 | H14 | 118.6° | 120.0° |
| O3 | C16 | C17 | 121.1° | 120.0° |
| C16 | C17 | O4 | 102.6° | 109.4° |
| C16 | C17 | C18 | 122.2° | 109.5° |
| C16 | C17 | H15 | 103.6° | 109.5° |
| O4 | C17 | C18 | 118.3° | 109.5° |
| O4 | C17 | H15 | 104.3° | 109.4° |
| C17 | O4 | H16 | 109.5° | 114.0° |
| C17 | C18 | C20 | 109.9° | 109.5° |
| C17 | C18 | C19 | 111.3° | 109.5° |
| C17 | C18 | C21 | 109.6° | 109.5° |
| C18 | C17 | H15 | 103.6° | 109.5° |
| O3P | P | O2P | 109.9° | 109.5° |
| O3P | P | O1P | 109.1° | 109.4° |
| O3P | P | OXT | 33.9° | 109.5° |
| P | O3P | H4 | 109.5° | 113.9° |
| C19 | O2P | P | 128.4° | 123.0° |
| O2P | C19 | C18 | 113.6° | 109.5° |
| O2P | C19 | H17 | 108.4° | 109.4° |
| O2P | C19 | H18 | 108.4° | 109.5° |
| O2P | P | O1P | 108.9° | 109.5° |
| O2P | P | OXT | 79.6° | 109.5° |
| C20 | C18 | C19 | 107.8° | 109.4° |
| C20 | C18 | C21 | 109.6° | 109.5° |
| C18 | C20 | H19 | 109.5° | 109.4° |
| C18 | C20 | H20 | 109.4° | 109.5° |
| C18 | C20 | H21 | 109.5° | 109.5° |
| C19 | C18 | C21 | 108.7° | 109.5° |
| C18 | C19 | H17 | 108.4° | 109.5° |
| C18 | C19 | H18 | 108.4° | 109.5° |
| C18 | C21 | H22 | 109.5° | 109.5° |
| C18 | C21 | H23 | 109.5° | 109.5° |
| C18 | C21 | H24 | 109.5° | 109.4° |
| O1P | P | OXT | 106.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H19 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.4° |
| H22 | C21 | H24 | 109.4° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| P | OXT | H27 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N3 | C4 | H2 | 180.0° | 180.0° |
| N3 | C2 | N4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C2 | N4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | H1 | 179.8° | 179.7° |
| C4 | N3 | C2 | N4 | 0.3° | 0.0° |
| N3 | C4 | C5 | H1 | 180.0° | 179.7° |
| N3 | C4 | C5 | N4 | 0.1° | 0.0° |
| N3 | C4 | C5 | C22 | 179.8° | 179.7° |
| C4 | N3 | C2 | H3 | 179.7° | 180.0° |
| C2 | N4 | C5 | C4 | 0.1° | 0.0° |
| C2 | N4 | C5 | C22 | 180.0° | 179.7° |
| N4 | C2 | N3 | H2 | 179.6° | 180.0° |
| C4 | C5 | N4 | C22 | 179.9° | 179.7° |
| C4 | C5 | C22 | O6 | 0.0° | 0.0° |
| C4 | C5 | C22 | S1 | 179.3° | 180.0° |
| C5 | C4 | N3 | H2 | 179.7° | 180.0° |
| N4 | C5 | C22 | O6 | 179.9° | 179.7° |
| N4 | C5 | C22 | S1 | 0.7° | 0.4° |
| N4 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | N4 | C2 | H3 | 179.7° | 180.0° |
| C5 | C22 | O6 | S1 | 179.3° | 179.9° |
| C5 | C22 | S1 | C11 | 179.9° | 180.0° |
| C22 | C5 | C4 | H1 | 0.2° | 0.0° |
| O6 | C22 | S1 | C11 | 0.6° | 0.0° |
| C22 | S1 | C11 | C12 | 103.8° | 180.0° |
| C22 | S1 | C11 | H5 | 17.1° | 59.9° |
| C22 | S1 | C11 | H6 | 135.4° | 60.0° |
| S1 | C11 | C12 | H5 | 120.9° | 120.1° |
| S1 | C11 | C12 | H6 | 120.8° | 120.0° |
| S1 | C11 | C12 | N1 | 120.9° | 180.0° |
| S1 | C11 | H5 | H6 | 117.3° | 120.0° |
| S1 | C11 | C12 | H7 | 0.8° | 59.9° |
| S1 | C11 | C12 | H8 | 118.9° | 60.0° |
| C11 | C12 | N1 | C13 | 70.0° | 180.0° |
| C11 | C12 | N1 | H7 | 120.1° | 120.1° |
| C11 | C12 | N1 | H8 | 120.1° | 120.0° |
| C12 | C11 | H5 | H6 | 117.3° | 119.9° |
| C11 | C12 | H7 | H8 | 119.6° | 120.0° |
| C11 | C12 | N1 | H9 | 110.0° | 0.0° |
| O2 | C13 | C14 | N1 | 179.4° | 180.0° |
| O2 | C13 | C14 | C15 | 26.2° | 0.0° |
| O2 | C13 | N1 | C12 | 1.2° | 0.0° |
| O2 | C13 | N1 | H9 | 178.8° | 180.0° |
| O2 | C13 | C14 | H10 | 93.6° | 120.0° |
| O2 | C13 | C14 | H11 | 146.1° | 120.0° |
| C13 | C14 | C15 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | H11 | 119.9° | 120.0° |
| C13 | C14 | C15 | N2 | 83.1° | 180.0° |
| C14 | C13 | N1 | C12 | 178.2° | 180.0° |
| C14 | C13 | N1 | H9 | 1.8° | 0.0° |
| C13 | C14 | H10 | H11 | 120.4° | 120.0° |
| C13 | C14 | C15 | H12 | 36.7° | 60.0° |
| C13 | C14 | C15 | H13 | 157.1° | 60.0° |
| N1 | C13 | C14 | C15 | 154.4° | 180.0° |
| C13 | N1 | C12 | H9 | 180.0° | 180.0° |
| C13 | N1 | C12 | H7 | 169.8° | 60.0° |
| C13 | N1 | C12 | H8 | 50.1° | 60.0° |
| N1 | C13 | C14 | H10 | 85.7° | 60.0° |
| N1 | C13 | C14 | H11 | 34.5° | 60.0° |
| C14 | C15 | N2 | H12 | 119.8° | 120.0° |
| C14 | C15 | N2 | H13 | 119.8° | 119.9° |
| C14 | C15 | N2 | C16 | 116.5° | 180.0° |
| C15 | C14 | H10 | H11 | 120.3° | 120.0° |
| C14 | C15 | H12 | H13 | 120.5° | 119.9° |
| C14 | C15 | N2 | H14 | 63.5° | 0.0° |
| C15 | N2 | C16 | H14 | 180.0° | 180.0° |
| C15 | N2 | C16 | O3 | 1.1° | 5.2° |
| C15 | N2 | C16 | C17 | 178.6° | 174.9° |
| N2 | C15 | C14 | H10 | 157.1° | 60.0° |
| N2 | C15 | C14 | H11 | 36.8° | 60.0° |
| N2 | C15 | H12 | H13 | 120.5° | 120.1° |
| N1 | C12 | C11 | H5 | 118.2° | 59.9° |
| N1 | C12 | C11 | H6 | 0.1° | 60.0° |
| N1 | C12 | H7 | H8 | 119.6° | 119.9° |
| N2 | C16 | O3 | C17 | 179.7° | 179.9° |
| N2 | C16 | C17 | O4 | 25.1° | 11.8° |
| N2 | C16 | C17 | C18 | 110.5° | 108.3° |
| C16 | N2 | C15 | H12 | 123.6° | 60.1° |
| C16 | N2 | C15 | H13 | 3.3° | 60.0° |
| N2 | C16 | C17 | H15 | 133.5° | 131.7° |
| O3 | C16 | C17 | O4 | 155.2° | 168.2° |
| O3 | C16 | C17 | C18 | 69.2° | 71.8° |
| O3 | C16 | N2 | H14 | 178.9° | 174.8° |
| O3 | C16 | C17 | H15 | 46.9° | 48.3° |
| C16 | C17 | O4 | C18 | 137.7° | 120.0° |
| C16 | C17 | O4 | H15 | 107.8° | 120.0° |
| C16 | C17 | C18 | H15 | 116.1° | 120.0° |
| C16 | C17 | C18 | C20 | 57.9° | 66.0° |
| C16 | C17 | C18 | C19 | 61.4° | 174.0° |
| C16 | C17 | C18 | C21 | 178.4° | 54.0° |
| C17 | C16 | N2 | H14 | 1.4° | 5.1° |
| C16 | C17 | O4 | H16 | 180.0° | 60.1° |
| O4 | C17 | C18 | H15 | 114.8° | 120.0° |
| O4 | C17 | C18 | C20 | 71.2° | 174.0° |
| O4 | C17 | C18 | C19 | 169.5° | 54.1° |
| O4 | C17 | C18 | C21 | 49.3° | 65.9° |
| C17 | C18 | C19 | O2P | 44.5° | 180.0° |
| C17 | C18 | C20 | C19 | 121.4° | 120.0° |
| C17 | C18 | C20 | C21 | 120.5° | 120.0° |
| C17 | C18 | C19 | C21 | 120.7° | 120.0° |
| C18 | C17 | O4 | H16 | 42.3° | 59.9° |
| C17 | C18 | C19 | H17 | 165.1° | 60.0° |
| C17 | C18 | C19 | H18 | 76.1° | 60.0° |
| C17 | C18 | C20 | H19 | 180.0° | 64.5° |
| C17 | C18 | C20 | H20 | 60.0° | 175.6° |
| C17 | C18 | C20 | H21 | 60.0° | 55.6° |
| C17 | C18 | C21 | H22 | 180.0° | 60.0° |
| C17 | C18 | C21 | H23 | 60.0° | 180.0° |
| C17 | C18 | C21 | H24 | 60.0° | 60.0° |
| O3P | P | O2P | C19 | 91.9° | 65.0° |
| O3P | P | O2P | O1P | 119.4° | 120.0° |
| O3P | P | O2P | OXT | 15.4° | 120.1° |
| O3P | P | O1P | OXT | 35.5° | 120.0° |
| O3P | P | OXT | H27 | 90.0° | 59.9° |
| O2P | C19 | C18 | C20 | 165.1° | 60.1° |
| O2P | C19 | C18 | H17 | 120.6° | 120.0° |
| O2P | C19 | C18 | H18 | 120.6° | 120.1° |
| O2P | C19 | C18 | C21 | 76.2° | 60.0° |
| C19 | O2P | P | O1P | 148.7° | 55.0° |
| O2P | C19 | H17 | H18 | 118.1° | 120.0° |
| C19 | O2P | P | OXT | 107.2° | 174.9° |
| P | O2P | C19 | C18 | 160.4° | 180.0° |
| O2P | P | O1P | OXT | 84.4° | 120.0° |
| P | O2P | C19 | H17 | 39.7° | 60.0° |
| P | O2P | C19 | H18 | 79.0° | 60.0° |
| O2P | P | OXT | H27 | 90.0° | 180.0° |
| O2P | P | O3P | H4 | 119.3° | 60.0° |
| C20 | C18 | C19 | C21 | 118.7° | 120.0° |
| C20 | C18 | C17 | H15 | 174.0° | 54.0° |
| C20 | C18 | C19 | H17 | 74.3° | 180.0° |
| C20 | C18 | C19 | H18 | 44.5° | 60.0° |
| C18 | C20 | H19 | H20 | 120.0° | 120.0° |
| C18 | C20 | H19 | H21 | 120.0° | 120.0° |
| C18 | C20 | H20 | H21 | 120.0° | 120.0° |
| C20 | C18 | C21 | H22 | 59.3° | 180.0° |
| C20 | C18 | C21 | H23 | 60.7° | 60.0° |
| C20 | C18 | C21 | H24 | 179.3° | 60.0° |
| C19 | C18 | C17 | H15 | 54.7° | 65.9° |
| C18 | C19 | H17 | H18 | 118.1° | 120.0° |
| C19 | C18 | C20 | H19 | 58.6° | 175.6° |
| C19 | C18 | C20 | H20 | 61.4° | 55.6° |
| C19 | C18 | C20 | H21 | 178.6° | 64.4° |
| C19 | C18 | C21 | H22 | 58.2° | 60.0° |
| C19 | C18 | C21 | H23 | 178.3° | 60.0° |
| C19 | C18 | C21 | H24 | 61.8° | 180.0° |
| C21 | C18 | C17 | H15 | 65.5° | 174.1° |
| C21 | C18 | C19 | H17 | 44.4° | 60.0° |
| C21 | C18 | C19 | H18 | 163.2° | 180.0° |
| C21 | C18 | C20 | H19 | 59.5° | 55.6° |
| C21 | C18 | C20 | H20 | 179.5° | 64.4° |
| C21 | C18 | C20 | H21 | 60.5° | 175.6° |
| C18 | C21 | H22 | H23 | 120.0° | 120.0° |
| C18 | C21 | H22 | H24 | 120.0° | 120.0° |
| C18 | C21 | H23 | H24 | 120.0° | 119.9° |
| O1P | P | OXT | H27 | 90.0° | 60.0° |
| O1P | P | O3P | H4 | 0.0° | 180.0° |
| H1 | C4 | N3 | H2 | 0.3° | 0.3° |
| H2 | N3 | C2 | H3 | 0.4° | 0.0° |
| H5 | C11 | C12 | H7 | 121.7° | 180.0° |
| H5 | C11 | C12 | H8 | 2.0° | 60.1° |
| H6 | C11 | C12 | H7 | 120.0° | 60.1° |
| H6 | C11 | C12 | H8 | 120.2° | 180.0° |
| H7 | C12 | N1 | H9 | 10.2° | 120.1° |
| H8 | C12 | N1 | H9 | 129.9° | 120.0° |
| H10 | C14 | C15 | H12 | 83.1° | 180.0° |
| H10 | C14 | C15 | H13 | 37.2° | 60.0° |
| H11 | C14 | C15 | H12 | 156.6° | 60.0° |
| H11 | C14 | C15 | H13 | 83.0° | 180.0° |
| H12 | C15 | N2 | H14 | 56.4° | 120.0° |
| H13 | C15 | N2 | H14 | 176.7° | 120.0° |
| H15 | C17 | O4 | H16 | 72.2° | 180.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C21 | H23 | H24 | 120.0° | 120.1° |
| OXT | P | O3P | H4 | 91.4° | 60.0° |
