R3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.80Å | |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.80Å | |
| C9 | C8 | sing | 1.48Å | 1.52Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | O | doub | 1.22Å | 1.22Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.47Å | 1.48Å | |
| C7 | N | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.0° | 120.4° |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C11 | C12 | H2 | 120.0° | 119.8° |
| C12 | C11 | H3 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.4° | 120.2° |
| C12 | C13 | H1 | 120.3° | 119.9° |
| C13 | C12 | H2 | 120.0° | 119.8° |
| C11 | C10 | CL | 120.2° | 120.1° |
| C11 | C10 | C9 | 120.2° | 119.8° |
| C10 | C11 | H3 | 119.8° | 119.9° |
| C13 | C14 | C9 | 121.0° | 119.9° |
| C13 | C14 | CL1 | 118.2° | 120.1° |
| C14 | C13 | H1 | 120.3° | 120.0° |
| CL | C10 | C9 | 119.6° | 120.1° |
| C10 | C9 | C14 | 119.0° | 119.7° |
| C10 | C9 | C8 | 119.5° | 120.1° |
| C9 | C14 | CL1 | 120.8° | 120.1° |
| C14 | C9 | C8 | 121.5° | 120.2° |
| C9 | C8 | N1 | 115.8° | 120.0° |
| C9 | C8 | O | 119.8° | 120.1° |
| N1 | C8 | O | 124.4° | 119.9° |
| C8 | N1 | C5 | 128.1° | 120.0° |
| C8 | N1 | H4 | 115.9° | 120.0° |
| N1 | C5 | C4 | 108.1° | 109.5° |
| N1 | C5 | C6 | 117.6° | 109.6° |
| C5 | N1 | H4 | 116.0° | 120.0° |
| N1 | C5 | H5 | 107.3° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.2° |
| C5 | C4 | C3 | 113.1° | 109.3° |
| C4 | C5 | H5 | 106.6° | 109.5° |
| C5 | C4 | H6 | 108.5° | 109.5° |
| C5 | C4 | H7 | 108.6° | 109.5° |
| C5 | C6 | C7 | 111.8° | 109.3° |
| C6 | C5 | H5 | 106.5° | 109.5° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C5 | C6 | H11 | 108.9° | 109.5° |
| C4 | C3 | N | 112.6° | 109.6° |
| C3 | C4 | H6 | 108.6° | 109.5° |
| C3 | C4 | H7 | 108.6° | 109.6° |
| C4 | C3 | H8 | 108.7° | 109.4° |
| C4 | C3 | H9 | 108.7° | 109.5° |
| C6 | C7 | N | 115.3° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C7 | C6 | H11 | 108.9° | 109.5° |
| C6 | C7 | H12 | 108.0° | 109.4° |
| C6 | C7 | H13 | 108.0° | 109.5° |
| C3 | N | C7 | 112.7° | 111.2° |
| C3 | N | C1 | 118.1° | 111.0° |
| N | C3 | H8 | 108.7° | 109.5° |
| N | C3 | H9 | 108.7° | 109.5° |
| C7 | N | C1 | 109.5° | 111.0° |
| N | C7 | H12 | 108.0° | 109.5° |
| N | C7 | H13 | 108.0° | 109.5° |
| C2 | C1 | N | 115.6° | 109.5° |
| C2 | C1 | C | 112.0° | 109.5° |
| C2 | C1 | H15 | 107.1° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.4° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| N | C1 | C | 106.8° | 109.5° |
| N | C1 | H15 | 107.8° | 109.5° |
| C | C1 | H15 | 107.1° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.4° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H16 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.4° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
| H19 | C | H21 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | C10 | CL | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C12 | C13 | H1 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.4° | 0.1° |
| C12 | C13 | C14 | CL1 | 179.8° | 179.7° |
| C13 | C12 | C11 | H3 | 179.9° | 180.0° |
| C11 | C10 | CL | C9 | 179.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.1° |
| C11 | C10 | C9 | C8 | 179.1° | 179.8° |
| C10 | C11 | C12 | H2 | 179.9° | 180.0° |
| C13 | C14 | C9 | C10 | 0.1° | 0.1° |
| C13 | C14 | C9 | CL1 | 179.8° | 179.6° |
| C13 | C14 | C9 | C8 | 178.6° | 179.7° |
| C14 | C13 | C12 | H2 | 179.4° | 180.0° |
| CL | C10 | C9 | C14 | 179.6° | 180.0° |
| CL | C10 | C9 | C8 | 1.9° | 0.2° |
| CL | C10 | C11 | H3 | 0.5° | 0.0° |
| C10 | C9 | C14 | C8 | 178.5° | 179.8° |
| C10 | C9 | C14 | CL1 | 179.6° | 179.7° |
| C10 | C9 | C8 | N1 | 102.0° | 89.8° |
| C10 | C9 | C8 | O | 78.2° | 90.2° |
| C9 | C10 | C11 | H3 | 179.5° | 180.0° |
| C14 | C9 | C8 | N1 | 76.5° | 90.0° |
| C14 | C9 | C8 | O | 103.3° | 89.9° |
| C9 | C14 | C13 | H1 | 179.6° | 179.9° |
| CL1 | C14 | C9 | C8 | 1.1° | 0.1° |
| CL1 | C14 | C13 | H1 | 0.2° | 0.3° |
| C9 | C8 | N1 | O | 179.8° | 179.9° |
| C9 | C8 | N1 | C5 | 169.8° | 180.0° |
| C9 | C8 | N1 | H4 | 10.2° | 0.1° |
| C8 | N1 | C5 | H4 | 180.0° | 180.0° |
| C8 | N1 | C5 | C4 | 71.9° | 155.0° |
| C8 | N1 | C5 | C6 | 53.5° | 85.3° |
| C8 | N1 | C5 | H5 | 173.5° | 34.9° |
| O | C8 | N1 | C5 | 9.9° | 0.0° |
| O | C8 | N1 | H4 | 170.1° | 180.0° |
| N1 | C5 | C4 | C6 | 129.7° | 120.0° |
| N1 | C5 | C4 | H5 | 115.1° | 120.1° |
| N1 | C5 | C6 | H5 | 120.4° | 120.2° |
| N1 | C5 | C4 | C3 | 170.0° | 177.5° |
| N1 | C5 | C6 | C7 | 143.2° | 177.5° |
| N1 | C5 | C4 | H6 | 69.5° | 57.6° |
| N1 | C5 | C4 | H7 | 49.4° | 62.5° |
| N1 | C5 | C6 | H10 | 96.5° | 62.4° |
| N1 | C5 | C6 | H11 | 22.8° | 57.6° |
| C4 | C5 | C6 | H5 | 115.2° | 119.9° |
| C5 | C4 | C3 | H6 | 120.5° | 119.9° |
| C5 | C4 | C3 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 18.7° | 57.6° |
| C5 | C4 | C3 | N | 42.9° | 59.2° |
| C4 | C5 | N1 | H4 | 108.1° | 25.0° |
| C5 | C4 | H6 | H7 | 118.3° | 120.1° |
| C5 | C4 | C3 | H8 | 163.3° | 179.2° |
| C5 | C4 | C3 | H9 | 77.6° | 60.9° |
| C4 | C5 | C6 | H10 | 139.1° | 177.6° |
| C4 | C5 | C6 | H11 | 101.6° | 62.3° |
| C6 | C5 | C4 | C3 | 60.3° | 57.6° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | H11 | 120.4° | 119.9° |
| C5 | C6 | C7 | N | 37.9° | 59.1° |
| C6 | C5 | N1 | H4 | 126.5° | 94.7° |
| C6 | C5 | C4 | H6 | 60.2° | 62.3° |
| C6 | C5 | C4 | H7 | 179.1° | 177.6° |
| C5 | C6 | H10 | H11 | 119.0° | 120.1° |
| C5 | C6 | C7 | H12 | 158.7° | 60.9° |
| C5 | C6 | C7 | H13 | 83.0° | 179.2° |
| C4 | C3 | N | H8 | 120.4° | 120.0° |
| C4 | C3 | N | H9 | 120.5° | 120.0° |
| C4 | C3 | N | C7 | 14.3° | 61.7° |
| C4 | C3 | N | C1 | 115.0° | 174.2° |
| C3 | C4 | C5 | H5 | 54.9° | 62.3° |
| C3 | C4 | H6 | H7 | 118.3° | 120.1° |
| C4 | C3 | H8 | H9 | 118.6° | 119.9° |
| C6 | C7 | N | C3 | 56.7° | 61.7° |
| C6 | C7 | N | H12 | 120.8° | 120.0° |
| C6 | C7 | N | H13 | 120.9° | 120.1° |
| C6 | C7 | N | C1 | 77.0° | 174.2° |
| C7 | C6 | C5 | H5 | 96.5° | 62.3° |
| C7 | C6 | H10 | H11 | 118.9° | 120.0° |
| C6 | C7 | H12 | H13 | 117.4° | 120.0° |
| C3 | N | C7 | C1 | 133.6° | 124.1° |
| C3 | N | C1 | C2 | 1.6° | 70.0° |
| C3 | N | C1 | C | 123.8° | 170.0° |
| N | C3 | C4 | H6 | 77.6° | 60.8° |
| N | C3 | C4 | H7 | 163.5° | 179.1° |
| N | C3 | H8 | H9 | 118.6° | 120.0° |
| C3 | N | C7 | H12 | 177.5° | 58.3° |
| C3 | N | C7 | H13 | 64.2° | 178.2° |
| C3 | N | C1 | H15 | 121.3° | 50.1° |
| C7 | N | C1 | C2 | 129.2° | 54.2° |
| C7 | N | C1 | C | 105.4° | 65.8° |
| C7 | N | C3 | H8 | 106.1° | 178.3° |
| C7 | N | C3 | H9 | 134.8° | 58.3° |
| N | C7 | C6 | H10 | 82.5° | 179.2° |
| N | C7 | C6 | H11 | 158.2° | 60.8° |
| N | C7 | H12 | H13 | 117.4° | 120.0° |
| C7 | N | C1 | H15 | 9.4° | 174.3° |
| C2 | C1 | N | C | 125.4° | 120.0° |
| C2 | C1 | N | H15 | 119.7° | 120.1° |
| C2 | C1 | C | H15 | 117.2° | 120.0° |
| C1 | C2 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | H16 | H18 | 120.0° | 120.0° |
| C1 | C2 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | C | H19 | 180.0° | 60.0° |
| C2 | C1 | C | H20 | 60.0° | 180.0° |
| C2 | C1 | C | H21 | 60.0° | 60.0° |
| N | C1 | C | H15 | 115.3° | 120.0° |
| C1 | N | C3 | H8 | 124.6° | 54.2° |
| C1 | N | C3 | H9 | 5.5° | 65.8° |
| C1 | N | C7 | H12 | 43.9° | 65.8° |
| C1 | N | C7 | H13 | 162.2° | 54.1° |
| N | C1 | C2 | H16 | 180.0° | 60.0° |
| N | C1 | C2 | H17 | 60.0° | 180.0° |
| N | C1 | C2 | H18 | 60.0° | 60.0° |
| N | C1 | C | H19 | 52.5° | 60.0° |
| N | C1 | C | H20 | 67.5° | 60.0° |
| N | C1 | C | H21 | 172.5° | 180.0° |
| C | C1 | C2 | H16 | 57.3° | 60.0° |
| C | C1 | C2 | H17 | 62.7° | 60.0° |
| C | C1 | C2 | H18 | 177.4° | 180.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.1° |
| H1 | C13 | C12 | H2 | 0.6° | 0.0° |
| H2 | C12 | C11 | H3 | 0.1° | 0.1° |
| H4 | N1 | C5 | H5 | 6.5° | 145.1° |
| H5 | C5 | C4 | H6 | 175.4° | 177.8° |
| H5 | C5 | C4 | H7 | 65.7° | 57.7° |
| H5 | C5 | C6 | H10 | 23.9° | 57.7° |
| H5 | C5 | C6 | H11 | 143.2° | 177.8° |
| H6 | C4 | C3 | H8 | 42.8° | 59.3° |
| H6 | C4 | C3 | H9 | 161.9° | 179.2° |
| H7 | C4 | C3 | H8 | 76.1° | 60.8° |
| H7 | C4 | C3 | H9 | 43.0° | 59.1° |
| H10 | C6 | C7 | H12 | 38.4° | 59.2° |
| H10 | C6 | C7 | H13 | 156.7° | 60.8° |
| H11 | C6 | C7 | H12 | 80.9° | 179.2° |
| H11 | C6 | C7 | H13 | 37.3° | 59.3° |
| H15 | C1 | C2 | H16 | 59.9° | 180.0° |
| H15 | C1 | C2 | H17 | 179.9° | 59.9° |
| H15 | C1 | C2 | H18 | 60.1° | 60.0° |
| H15 | C1 | C | H19 | 62.8° | 180.0° |
| H15 | C1 | C | H20 | 177.2° | 60.0° |
| H15 | C1 | C | H21 | 57.2° | 60.0° |
| H16 | C2 | H17 | H18 | 120.0° | 120.0° |
| H19 | C | H20 | H21 | 120.0° | 119.9° |
