PCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.31Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N8 | sing | 1.47Å | 1.47Å | |
| C2 | HC2 | sing | 1.09Å | 1.12Å | |
| C3 | S4 | sing | 1.85Å | 1.88Å | |
| C3 | N7 | sing | 1.49Å | 1.47Å | |
| C3 | HC3 | sing | 1.09Å | 1.12Å | |
| S4 | C5 | sing | 1.84Å | 1.87Å | |
| C5 | C51 | sing | 1.53Å | 1.54Å | |
| C5 | C52 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.12Å | |
| C52 | H521 | sing | 1.09Å | 1.12Å | |
| C52 | H522 | sing | 1.09Å | 1.12Å | |
| C52 | H523 | sing | 1.09Å | 1.11Å | |
| C6 | C61 | sing | 1.51Å | 1.55Å | |
| C6 | N7 | sing | 1.47Å | 1.48Å | |
| C6 | HC6 | sing | 1.09Å | 1.11Å | |
| C61 | O62 | doub | 1.21Å | 1.26Å | |
| C61 | O63 | sing | 1.34Å | 1.25Å | |
| O63 | H63O | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 1.01Å | 1.02Å | |
| N8 | C9 | sing | 1.35Å | 1.43Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | O91 | doub | 1.22Å | 1.26Å | |
| C9 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | N11 | doub | 1.30Å | 1.40Å | |
| C10 | C14 | sing | 1.48Å | 1.44Å | |
| N11 | O12 | sing | 1.42Å | 1.49Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.37Å | 1.44Å | Aromatic |
| C14 | N18 | sing | 1.33Å | 1.26Å | Aromatic |
| C15 | S16 | sing | 1.79Å | 1.65Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| S16 | C17 | sing | 1.79Å | 1.67Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | N19 | sing | 1.38Å | 1.40Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 122.5° | 120.0° |
| O1 | C1 | HC1 | 111.4° | 120.0° |
| C2 | C1 | HC1 | 126.2° | 120.1° |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C1 | C2 | N8 | 108.2° | 109.5° |
| C1 | C2 | HC2 | 112.3° | 109.5° |
| C3 | C2 | N8 | 114.0° | 109.4° |
| C3 | C2 | HC2 | 106.3° | 109.5° |
| C2 | C3 | S4 | 113.0° | 111.4° |
| C2 | C3 | N7 | 111.4° | 111.4° |
| C2 | C3 | HC3 | 104.3° | 111.2° |
| N8 | C2 | HC2 | 107.2° | 109.4° |
| C2 | N8 | C9 | 121.0° | 120.0° |
| C2 | N8 | HN8 | 120.8° | 120.0° |
| S4 | C3 | N7 | 104.4° | 99.5° |
| S4 | C3 | HC3 | 111.2° | 111.4° |
| C3 | S4 | C5 | 93.2° | 97.2° |
| N7 | C3 | HC3 | 112.8° | 111.4° |
| C3 | N7 | C6 | 111.0° | 112.4° |
| C3 | N7 | HN7 | 111.6° | 106.7° |
| S4 | C5 | C51 | 107.7° | 111.0° |
| S4 | C5 | C52 | 108.4° | 111.0° |
| S4 | C5 | C6 | 99.6° | 101.8° |
| C51 | C5 | C52 | 112.2° | 110.9° |
| C51 | C5 | C6 | 114.2° | 111.0° |
| C5 | C51 | H511 | 112.9° | 109.5° |
| C5 | C51 | H512 | 107.7° | 109.5° |
| C5 | C51 | H513 | 112.9° | 109.5° |
| C52 | C5 | C6 | 113.6° | 111.0° |
| C5 | C52 | H521 | 112.6° | 109.5° |
| C5 | C52 | H522 | 108.4° | 109.5° |
| C5 | C52 | H523 | 112.6° | 109.5° |
| C5 | C6 | C61 | 114.1° | 108.5° |
| C5 | C6 | N7 | 105.9° | 113.8° |
| C5 | C6 | HC6 | 108.7° | 108.6° |
| H511 | C51 | H512 | 112.9° | 109.4° |
| H511 | C51 | H513 | 97.6° | 109.4° |
| H512 | C51 | H513 | 112.9° | 109.4° |
| H521 | C52 | H522 | 112.6° | 109.4° |
| H521 | C52 | H523 | 97.8° | 109.4° |
| H522 | C52 | H523 | 112.6° | 109.5° |
| C61 | C6 | N7 | 109.1° | 108.6° |
| C61 | C6 | HC6 | 105.6° | 108.6° |
| C6 | C61 | O62 | 117.2° | 120.0° |
| C6 | C61 | O63 | 115.4° | 120.0° |
| N7 | C6 | HC6 | 113.8° | 108.6° |
| C6 | N7 | HN7 | 111.6° | 106.7° |
| O62 | C61 | O63 | 127.4° | 120.0° |
| C61 | O63 | H63O | 115.3° | 120.0° |
| C9 | N8 | HN8 | 118.2° | 120.0° |
| N8 | C9 | O91 | 119.4° | 120.0° |
| N8 | C9 | C10 | 113.9° | 120.0° |
| O91 | C9 | C10 | 126.7° | 120.0° |
| C9 | C10 | N11 | 128.4° | 120.0° |
| C9 | C10 | C14 | 120.9° | 120.0° |
| N11 | C10 | C14 | 110.7° | 120.0° |
| C10 | N11 | O12 | 115.9° | 120.0° |
| C10 | C14 | C15 | 124.1° | 120.4° |
| C10 | C14 | N18 | 127.9° | 120.4° |
| N11 | O12 | C13 | 109.4° | 106.8° |
| O12 | C13 | H131 | 112.2° | 109.5° |
| O12 | C13 | H132 | 109.4° | 109.5° |
| O12 | C13 | H133 | 112.2° | 109.5° |
| H131 | C13 | H132 | 112.2° | 109.5° |
| H131 | C13 | H133 | 98.2° | 109.4° |
| H132 | C13 | H133 | 112.2° | 109.5° |
| C15 | C14 | N18 | 108.0° | 119.2° |
| C14 | C15 | S16 | 113.0° | 100.7° |
| C14 | C15 | H15 | 117.6° | 129.6° |
| C14 | N18 | C17 | 118.5° | 121.1° |
| S16 | C15 | H15 | 129.5° | 129.7° |
| C15 | S16 | C17 | 91.0° | 97.3° |
| S16 | C17 | N18 | 109.5° | 101.7° |
| S16 | C17 | N19 | 126.5° | 129.2° |
| N18 | C17 | N19 | 123.9° | 129.2° |
| C17 | N19 | H191 | 106.2° | 120.1° |
| C17 | N19 | H192 | 126.5° | 120.0° |
| H191 | N19 | H192 | 106.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | HC1 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 103.6° | 120.0° |
| O1 | C1 | C2 | N8 | 20.9° | 0.0° |
| O1 | C1 | C2 | HC2 | 138.9° | 120.0° |
| C1 | C2 | C3 | N8 | 121.0° | 120.0° |
| C1 | C2 | C3 | HC2 | 121.2° | 120.0° |
| C1 | C2 | N8 | HC2 | 121.3° | 120.0° |
| C1 | C2 | C3 | S4 | 168.1° | 54.4° |
| C1 | C2 | C3 | N7 | 50.9° | 55.8° |
| C1 | C2 | C3 | HC3 | 71.1° | 179.3° |
| C1 | C2 | N8 | C9 | 148.2° | 85.0° |
| C1 | C2 | N8 | HN8 | 31.8° | 95.0° |
| HC1 | C1 | C2 | C3 | 76.4° | 60.0° |
| HC1 | C1 | C2 | N8 | 159.1° | 180.0° |
| HC1 | C1 | C2 | HC2 | 41.1° | 60.0° |
| C3 | C2 | N8 | HC2 | 117.3° | 120.0° |
| C2 | C3 | S4 | N7 | 121.2° | 117.5° |
| C2 | C3 | S4 | HC3 | 116.9° | 124.8° |
| C2 | C3 | N7 | HC3 | 116.9° | 124.8° |
| C2 | C3 | S4 | C5 | 125.9° | 149.6° |
| C2 | C3 | N7 | C6 | 97.1° | 158.0° |
| C2 | C3 | N7 | HN7 | 137.7° | 85.4° |
| C3 | C2 | N8 | C9 | 90.4° | 155.0° |
| C3 | C2 | N8 | HN8 | 89.6° | 25.1° |
| N8 | C2 | C3 | S4 | 47.1° | 65.7° |
| N8 | C2 | C3 | N7 | 70.1° | 175.8° |
| N8 | C2 | C3 | HC3 | 168.0° | 59.2° |
| C2 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C2 | N8 | C9 | O91 | 7.1° | 5.5° |
| C2 | N8 | C9 | C10 | 174.1° | 174.5° |
| HC2 | C2 | C3 | S4 | 70.7° | 174.4° |
| HC2 | C2 | C3 | N7 | 172.1° | 64.2° |
| HC2 | C2 | C3 | HC3 | 50.2° | 60.7° |
| HC2 | C2 | N8 | C9 | 26.9° | 35.0° |
| HC2 | C2 | N8 | HN8 | 153.1° | 145.0° |
| S4 | C3 | N7 | HC3 | 120.9° | 117.6° |
| C3 | S4 | C5 | C51 | 150.2° | 134.2° |
| C3 | S4 | C5 | C52 | 88.1° | 102.1° |
| C3 | S4 | C5 | C6 | 30.8° | 16.0° |
| S4 | C3 | N7 | C6 | 25.1° | 40.4° |
| S4 | C3 | N7 | HN7 | 100.1° | 157.0° |
| N7 | C3 | S4 | C5 | 4.8° | 32.0° |
| C3 | N7 | C6 | C5 | 51.9° | 32.4° |
| C3 | N7 | C6 | C61 | 175.1° | 88.5° |
| C3 | N7 | C6 | HN7 | 125.2° | 116.6° |
| C3 | N7 | C6 | HC6 | 67.4° | 153.6° |
| HC3 | C3 | S4 | C5 | 117.2° | 85.6° |
| HC3 | C3 | N7 | C6 | 146.0° | 77.2° |
| HC3 | C3 | N7 | HN7 | 20.8° | 39.4° |
| S4 | C5 | C51 | C52 | 119.3° | 123.8° |
| S4 | C5 | C51 | C6 | 109.6° | 112.4° |
| S4 | C5 | C52 | C6 | 109.7° | 112.4° |
| S4 | C5 | C51 | H511 | 54.7° | 172.4° |
| S4 | C5 | C51 | H512 | 180.0° | 67.6° |
| S4 | C5 | C51 | H513 | 54.7° | 52.4° |
| S4 | C5 | C52 | H521 | 54.7° | 52.4° |
| S4 | C5 | C52 | H522 | 180.0° | 67.6° |
| S4 | C5 | C52 | H523 | 54.8° | 172.4° |
| S4 | C5 | C6 | C61 | 170.0° | 115.3° |
| S4 | C5 | C6 | N7 | 50.0° | 5.7° |
| S4 | C5 | C6 | HC6 | 72.6° | 126.8° |
| C51 | C5 | C52 | C6 | 131.4° | 123.8° |
| C5 | C51 | H511 | H512 | 122.4° | 120.0° |
| C5 | C51 | H511 | H513 | 118.8° | 120.1° |
| C5 | C51 | H512 | H513 | 125.3° | 120.1° |
| C51 | C5 | C52 | H521 | 64.1° | 176.2° |
| C51 | C5 | C52 | H522 | 61.2° | 56.2° |
| C51 | C5 | C52 | H523 | 173.6° | 63.8° |
| C51 | C5 | C6 | C61 | 75.5° | 126.5° |
| C51 | C5 | C6 | N7 | 164.5° | 112.5° |
| C51 | C5 | C6 | HC6 | 41.9° | 8.6° |
| C52 | C5 | C51 | H511 | 174.0° | 63.8° |
| C52 | C5 | C51 | H512 | 60.8° | 56.2° |
| C52 | C5 | C51 | H513 | 64.5° | 176.2° |
| C5 | C52 | H521 | H522 | 122.9° | 120.0° |
| C5 | C52 | H521 | H523 | 118.5° | 120.0° |
| C5 | C52 | H522 | H523 | 125.2° | 120.0° |
| C52 | C5 | C6 | C61 | 54.9° | 2.8° |
| C52 | C5 | C6 | N7 | 65.0° | 123.8° |
| C52 | C5 | C6 | HC6 | 172.4° | 115.1° |
| C6 | C5 | C51 | H511 | 54.9° | 60.0° |
| C6 | C5 | C51 | H512 | 70.3° | 180.0° |
| C6 | C5 | C51 | H513 | 164.4° | 60.0° |
| C6 | C5 | C52 | H521 | 164.4° | 60.0° |
| C6 | C5 | C52 | H522 | 70.3° | 180.0° |
| C6 | C5 | C52 | H523 | 55.0° | 60.0° |
| C5 | C6 | C61 | N7 | 118.2° | 124.2° |
| C5 | C6 | C61 | HC6 | 119.3° | 117.9° |
| C5 | C6 | N7 | HC6 | 119.3° | 121.2° |
| C5 | C6 | C61 | O62 | 106.7° | 105.6° |
| C5 | C6 | C61 | O63 | 73.5° | 74.3° |
| C5 | C6 | N7 | HN7 | 73.4° | 149.0° |
| H511 | C51 | H512 | H513 | 109.5° | 119.9° |
| H521 | C52 | H522 | H523 | 109.5° | 119.9° |
| C61 | C6 | N7 | HC6 | 117.5° | 117.9° |
| C6 | C61 | O62 | O63 | 179.7° | 180.0° |
| C6 | C61 | O63 | H63O | 180.0° | 180.0° |
| C61 | C6 | N7 | HN7 | 49.8° | 28.1° |
| N7 | C6 | C61 | O62 | 135.1° | 18.6° |
| N7 | C6 | C61 | O63 | 44.6° | 161.5° |
| HC6 | C6 | C61 | O62 | 12.5° | 136.5° |
| HC6 | C6 | C61 | O63 | 167.2° | 43.6° |
| HC6 | C6 | N7 | HN7 | 167.3° | 89.8° |
| O62 | C61 | O63 | H63O | 0.3° | 0.0° |
| N8 | C9 | O91 | C10 | 178.7° | 179.9° |
| N8 | C9 | C10 | N11 | 48.4° | 173.2° |
| N8 | C9 | C10 | C14 | 132.0° | 6.8° |
| HN8 | N8 | C9 | O91 | 172.9° | 174.5° |
| HN8 | N8 | C9 | C10 | 5.9° | 5.6° |
| O91 | C9 | C10 | N11 | 132.8° | 6.9° |
| O91 | C9 | C10 | C14 | 46.7° | 173.2° |
| C9 | C10 | N11 | C14 | 179.6° | 179.9° |
| C9 | C10 | N11 | O12 | 2.7° | 6.2° |
| C9 | C10 | C14 | C15 | 32.9° | 170.3° |
| C9 | C10 | C14 | N18 | 147.2° | 9.4° |
| C10 | N11 | O12 | C13 | 165.4° | 180.0° |
| N11 | C10 | C14 | C15 | 146.8° | 9.6° |
| N11 | C10 | C14 | N18 | 33.2° | 170.7° |
| C14 | C10 | N11 | O12 | 176.9° | 173.8° |
| C10 | C14 | C15 | N18 | 180.0° | 179.7° |
| C10 | C14 | C15 | S16 | 178.5° | 180.0° |
| C10 | C14 | C15 | H15 | 1.5° | 0.0° |
| C10 | C14 | N18 | C17 | 179.0° | 179.8° |
| N11 | O12 | C13 | H131 | 54.7° | 60.0° |
| N11 | O12 | C13 | H132 | 180.0° | 180.0° |
| N11 | O12 | C13 | H133 | 54.7° | 59.9° |
| O12 | C13 | H131 | H132 | 123.7° | 120.0° |
| O12 | C13 | H131 | H133 | 118.1° | 120.0° |
| O12 | C13 | H132 | H133 | 125.3° | 120.1° |
| H131 | C13 | H132 | H133 | 109.5° | 119.9° |
| C14 | C15 | S16 | H15 | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 1.3° | 0.0° |
| C15 | C14 | N18 | C17 | 1.0° | 0.5° |
| N18 | C14 | C15 | S16 | 1.5° | 0.3° |
| N18 | C14 | C15 | H15 | 178.5° | 179.8° |
| C14 | N18 | C17 | S16 | 0.1° | 0.4° |
| C14 | N18 | C17 | N19 | 179.4° | 179.8° |
| C15 | S16 | C17 | N18 | 0.7° | 0.2° |
| C15 | S16 | C17 | N19 | 179.8° | 180.0° |
| H15 | C15 | S16 | C17 | 178.7° | 180.0° |
| S16 | C17 | N18 | N19 | 179.5° | 179.8° |
| S16 | C17 | N19 | H191 | 54.7° | 0.0° |
| S16 | C17 | N19 | H192 | 180.0° | 180.0° |
| N18 | C17 | N19 | H191 | 124.7° | 179.7° |
| N18 | C17 | N19 | H192 | 0.6° | 0.3° |
| C17 | N19 | H191 | H192 | 136.9° | 180.0° |
