PNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.21Å | |
| C7 | N4 | sing | 1.40Å | 1.39Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.48Å | 1.48Å | |
| C3 | C11 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.55Å | 1.57Å | |
| C3 | HC3 | sing | 1.09Å | 1.12Å | |
| C11 | O13 | sing | 1.34Å | 1.20Å | |
| C11 | O12 | doub | 1.21Å | 1.34Å | |
| O13 | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C10 | sing | 1.53Å | 1.51Å | |
| C2 | C9 | sing | 1.53Å | 1.54Å | |
| C2 | S1 | sing | 1.85Å | 1.85Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C9 | HC93 | sing | 1.09Å | 1.11Å | |
| S1 | C5 | sing | 1.84Å | 1.82Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | HC5 | sing | 1.09Å | 1.11Å | |
| C6 | N14 | sing | 1.46Å | 1.44Å | |
| C6 | HC6 | sing | 1.09Å | 1.11Å | |
| N14 | C15 | sing | 1.35Å | 1.35Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C15 | O16 | doub | 1.21Å | 1.20Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | N4 | 127.6° | 133.9° |
| O8 | C7 | C6 | 138.9° | 134.0° |
| N4 | C7 | C6 | 93.1° | 92.1° |
| C7 | N4 | C3 | 126.9° | 116.1° |
| C7 | N4 | C5 | 92.0° | 92.5° |
| C7 | C6 | C5 | 84.1° | 86.3° |
| C7 | C6 | N14 | 113.8° | 113.9° |
| C7 | C6 | HC6 | 124.4° | 113.7° |
| C3 | N4 | C5 | 117.6° | 115.8° |
| N4 | C3 | C11 | 108.4° | 109.0° |
| N4 | C3 | C2 | 106.2° | 111.7° |
| N4 | C3 | HC3 | 114.1° | 109.0° |
| N4 | C5 | S1 | 101.9° | 103.3° |
| N4 | C5 | C6 | 87.9° | 88.2° |
| N4 | C5 | HC5 | 130.4° | 116.7° |
| C11 | C3 | C2 | 114.4° | 110.0° |
| C11 | C3 | HC3 | 105.8° | 109.0° |
| C3 | C11 | O13 | 129.7° | 120.0° |
| C3 | C11 | O12 | 109.9° | 120.0° |
| C2 | C3 | HC3 | 108.1° | 108.0° |
| C3 | C2 | C10 | 112.3° | 111.6° |
| C3 | C2 | C9 | 110.7° | 111.6° |
| C3 | C2 | S1 | 102.5° | 98.6° |
| O13 | C11 | O12 | 120.4° | 120.0° |
| C11 | O13 | HXT | 129.7° | 120.1° |
| C10 | C2 | C9 | 114.9° | 111.3° |
| C10 | C2 | S1 | 109.2° | 111.6° |
| C2 | C10 | H101 | 112.2° | 109.5° |
| C2 | C10 | H102 | 111.1° | 109.5° |
| C2 | C10 | H103 | 111.1° | 109.4° |
| C9 | C2 | S1 | 106.3° | 111.6° |
| C2 | C9 | HC91 | 110.7° | 109.5° |
| C2 | C9 | HC92 | 111.8° | 109.5° |
| C2 | C9 | HC93 | 111.8° | 109.5° |
| C2 | S1 | C5 | 90.5° | 97.1° |
| H101 | C10 | H102 | 111.2° | 109.5° |
| H101 | C10 | H103 | 111.2° | 109.4° |
| H102 | C10 | H103 | 99.2° | 109.4° |
| HC91 | C9 | HC92 | 111.7° | 109.5° |
| HC91 | C9 | HC93 | 111.8° | 109.5° |
| HC92 | C9 | HC93 | 98.6° | 109.4° |
| S1 | C5 | C6 | 120.8° | 114.1° |
| S1 | C5 | HC5 | 102.8° | 115.0° |
| C6 | C5 | HC5 | 114.2° | 116.0° |
| C5 | C6 | N14 | 115.8° | 113.8° |
| C5 | C6 | HC6 | 122.7° | 113.7° |
| N14 | C6 | HC6 | 97.5° | 113.0° |
| C6 | N14 | C15 | 118.3° | 120.0° |
| C6 | N14 | H14 | 123.8° | 120.0° |
| C15 | N14 | H14 | 118.0° | 120.0° |
| N14 | C15 | O16 | 131.3° | 120.0° |
| N14 | C15 | C17 | 112.6° | 120.0° |
| O16 | C15 | C17 | 116.0° | 120.0° |
| C15 | C17 | C18 | 113.6° | 109.5° |
| C15 | C17 | H171 | 110.7° | 109.4° |
| C15 | C17 | H172 | 110.6° | 109.5° |
| C18 | C17 | H171 | 110.8° | 109.5° |
| C18 | C17 | H172 | 110.8° | 109.5° |
| C17 | C18 | C19 | 117.9° | 120.0° |
| C17 | C18 | C23 | 119.8° | 120.0° |
| H171 | C17 | H172 | 99.6° | 109.4° |
| C19 | C18 | C23 | 122.3° | 120.0° |
| C18 | C19 | C20 | 122.6° | 120.0° |
| C18 | C19 | H19 | 117.7° | 120.0° |
| C18 | C23 | C22 | 116.3° | 120.0° |
| C18 | C23 | H23 | 120.7° | 120.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | C21 | 112.2° | 120.0° |
| C19 | C20 | H20 | 124.1° | 120.0° |
| C21 | C20 | H20 | 123.7° | 120.0° |
| C20 | C21 | C22 | 125.7° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C22 | C21 | H21 | 114.6° | 120.0° |
| C21 | C22 | C23 | 120.9° | 120.0° |
| C21 | C22 | H22 | 117.4° | 120.0° |
| C23 | C22 | H22 | 121.7° | 120.0° |
| C22 | C23 | H23 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | N4 | C6 | 174.0° | 179.3° |
| O8 | C7 | N4 | C3 | 33.1° | 67.6° |
| O8 | C7 | N4 | C5 | 160.4° | 172.0° |
| O8 | C7 | C6 | C5 | 159.8° | 172.2° |
| O8 | C7 | C6 | N14 | 44.2° | 73.4° |
| O8 | C7 | C6 | HC6 | 74.1° | 57.9° |
| C7 | N4 | C3 | C5 | 116.2° | 106.9° |
| C7 | N4 | C3 | C11 | 116.1° | 104.6° |
| C7 | N4 | C3 | C2 | 120.4° | 133.6° |
| C7 | N4 | C3 | HC3 | 1.5° | 14.3° |
| C7 | N4 | C5 | S1 | 107.8° | 121.7° |
| N4 | C7 | C6 | C5 | 12.9° | 7.2° |
| C7 | N4 | C5 | HC5 | 133.7° | 111.1° |
| N4 | C7 | C6 | N14 | 128.5° | 107.2° |
| N4 | C7 | C6 | HC6 | 113.1° | 121.4° |
| C6 | C7 | N4 | C3 | 140.8° | 113.1° |
| C7 | C6 | C5 | S1 | 90.5° | 110.5° |
| C7 | C6 | C5 | N14 | 113.6° | 114.5° |
| C7 | C6 | C5 | HC6 | 127.5° | 114.3° |
| C7 | C6 | C5 | HC5 | 146.1° | 112.2° |
| C7 | C6 | N14 | HC6 | 132.9° | 131.7° |
| C7 | C6 | N14 | C15 | 138.4° | 113.3° |
| C7 | C6 | N14 | H14 | 41.5° | 66.8° |
| N4 | C3 | C11 | C2 | 118.3° | 122.8° |
| N4 | C3 | C11 | HC3 | 122.8° | 119.0° |
| N4 | C3 | C2 | HC3 | 122.8° | 119.9° |
| N4 | C3 | C11 | O13 | 10.0° | 151.5° |
| N4 | C3 | C11 | O12 | 168.8° | 28.5° |
| N4 | C3 | C2 | C10 | 84.8° | 80.8° |
| N4 | C3 | C2 | C9 | 145.3° | 154.0° |
| N4 | C3 | C2 | S1 | 32.3° | 36.6° |
| C3 | N4 | C5 | S1 | 26.3° | 1.0° |
| C3 | N4 | C5 | C6 | 147.3° | 113.4° |
| C3 | N4 | C5 | HC5 | 92.1° | 128.2° |
| C5 | N4 | C3 | C11 | 127.7° | 148.5° |
| C5 | N4 | C3 | C2 | 4.2° | 26.7° |
| C5 | N4 | C3 | HC3 | 114.7° | 92.6° |
| N4 | C5 | S1 | C2 | 38.8° | 19.2° |
| N4 | C5 | S1 | C6 | 94.7° | 94.1° |
| N4 | C5 | S1 | HC5 | 136.7° | 128.2° |
| N4 | C5 | C6 | HC5 | 134.1° | 119.0° |
| N4 | C5 | C6 | N14 | 125.7° | 107.7° |
| N4 | C5 | C6 | HC6 | 115.5° | 121.1° |
| C11 | C3 | C2 | HC3 | 117.6° | 118.9° |
| C3 | C11 | O13 | O12 | 178.7° | 180.0° |
| C3 | C11 | O13 | HXT | 179.9° | 180.0° |
| C11 | C3 | C2 | C10 | 34.7° | 40.4° |
| C11 | C3 | C2 | C9 | 95.2° | 84.8° |
| C11 | C3 | C2 | S1 | 151.8° | 157.8° |
| C2 | C3 | C11 | O13 | 108.3° | 85.8° |
| C2 | C3 | C11 | O12 | 72.9° | 94.3° |
| C3 | C2 | C10 | C9 | 127.6° | 125.3° |
| C3 | C2 | C10 | S1 | 113.0° | 109.3° |
| C3 | C2 | C9 | S1 | 110.6° | 109.2° |
| C3 | C2 | C10 | H101 | 180.0° | 175.3° |
| C3 | C2 | C10 | H102 | 54.7° | 64.6° |
| C3 | C2 | C10 | H103 | 54.7° | 55.4° |
| C3 | C2 | C9 | HC91 | 180.0° | 175.3° |
| C3 | C2 | C9 | HC92 | 54.7° | 55.3° |
| C3 | C2 | C9 | HC93 | 54.7° | 64.7° |
| C3 | C2 | S1 | C5 | 42.0° | 31.5° |
| HC3 | C3 | C11 | O13 | 132.8° | 32.5° |
| HC3 | C3 | C11 | O12 | 46.0° | 147.5° |
| HC3 | C3 | C2 | C10 | 152.3° | 159.3° |
| HC3 | C3 | C2 | C9 | 22.5° | 34.1° |
| HC3 | C3 | C2 | S1 | 90.6° | 83.3° |
| O12 | C11 | O13 | HXT | 1.3° | 0.0° |
| C10 | C2 | C9 | S1 | 121.0° | 125.4° |
| C2 | C10 | H101 | H102 | 125.2° | 120.1° |
| C2 | C10 | H101 | H103 | 125.2° | 119.9° |
| C2 | C10 | H102 | H103 | 117.0° | 120.0° |
| C10 | C2 | C9 | HC91 | 51.6° | 59.3° |
| C10 | C2 | C9 | HC92 | 176.8° | 179.3° |
| C10 | C2 | C9 | HC93 | 73.8° | 60.7° |
| C10 | C2 | S1 | C5 | 77.2° | 85.9° |
| C9 | C2 | C10 | H101 | 52.4° | 59.4° |
| C9 | C2 | C10 | H102 | 72.9° | 60.7° |
| C9 | C2 | C10 | H103 | 177.7° | 179.3° |
| C2 | C9 | HC91 | HC92 | 125.2° | 120.0° |
| C2 | C9 | HC91 | HC93 | 125.3° | 120.0° |
| C2 | C9 | HC92 | HC93 | 117.6° | 120.0° |
| C9 | C2 | S1 | C5 | 158.2° | 148.9° |
| S1 | C2 | C10 | H101 | 67.0° | 66.0° |
| S1 | C2 | C10 | H102 | 167.7° | 173.9° |
| S1 | C2 | C10 | H103 | 58.3° | 53.9° |
| S1 | C2 | C9 | HC91 | 69.4° | 66.1° |
| S1 | C2 | C9 | HC92 | 55.8° | 53.9° |
| S1 | C2 | C9 | HC93 | 165.3° | 173.9° |
| C2 | S1 | C5 | C6 | 133.5° | 113.3° |
| C2 | S1 | C5 | HC5 | 97.9° | 109.0° |
| H101 | C10 | H102 | H103 | 117.2° | 119.9° |
| HC91 | C9 | HC92 | HC93 | 117.7° | 120.0° |
| S1 | C5 | C6 | HC5 | 123.4° | 137.2° |
| S1 | C5 | C6 | N14 | 23.1° | 4.0° |
| S1 | C5 | C6 | HC6 | 142.0° | 135.2° |
| C5 | C6 | N14 | HC6 | 132.0° | 131.6° |
| C5 | C6 | N14 | C15 | 126.6° | 150.0° |
| C5 | C6 | N14 | H14 | 53.5° | 30.0° |
| HC5 | C5 | C6 | N14 | 100.3° | 133.3° |
| HC5 | C5 | C6 | HC6 | 18.6° | 2.1° |
| C6 | N14 | C15 | H14 | 179.9° | 180.0° |
| C6 | N14 | C15 | O16 | 2.5° | 0.1° |
| C6 | N14 | C15 | C17 | 178.8° | 179.9° |
| HC6 | C6 | N14 | C15 | 5.5° | 18.4° |
| HC6 | C6 | N14 | H14 | 174.5° | 161.5° |
| N14 | C15 | O16 | C17 | 176.3° | 179.9° |
| N14 | C15 | C17 | C18 | 120.5° | 180.0° |
| N14 | C15 | C17 | H171 | 114.2° | 60.0° |
| N14 | C15 | C17 | H172 | 4.8° | 59.9° |
| H14 | N14 | C15 | O16 | 177.6° | 179.9° |
| H14 | N14 | C15 | C17 | 1.2° | 0.0° |
| O16 | C15 | C17 | C18 | 56.5° | 0.1° |
| O16 | C15 | C17 | H171 | 68.8° | 120.1° |
| O16 | C15 | C17 | H172 | 178.2° | 120.0° |
| C15 | C17 | C18 | H171 | 125.3° | 119.9° |
| C15 | C17 | C18 | H172 | 125.2° | 120.1° |
| C15 | C17 | H171 | H172 | 116.5° | 120.0° |
| C15 | C17 | C18 | C19 | 106.8° | 90.0° |
| C15 | C17 | C18 | C23 | 73.0° | 90.4° |
| C18 | C17 | H171 | H172 | 116.7° | 120.0° |
| C17 | C18 | C19 | C23 | 179.8° | 179.6° |
| C17 | C18 | C19 | C20 | 177.1° | 180.0° |
| C17 | C18 | C19 | H19 | 3.0° | 0.0° |
| C17 | C18 | C23 | C22 | 177.2° | 179.8° |
| C17 | C18 | C23 | H23 | 2.8° | 0.3° |
| H171 | C17 | C18 | C19 | 18.5° | 30.0° |
| H171 | C17 | C18 | C23 | 161.7° | 149.7° |
| H172 | C17 | C18 | C19 | 128.0° | 149.9° |
| H172 | C17 | C18 | C23 | 52.2° | 29.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.0° |
| C18 | C19 | C20 | H20 | 178.4° | 179.9° |
| C19 | C18 | C23 | C22 | 3.0° | 0.6° |
| C19 | C18 | C23 | H23 | 177.0° | 180.0° |
| C23 | C18 | C19 | C20 | 3.2° | 0.3° |
| C23 | C18 | C19 | H19 | 176.8° | 179.7° |
| C18 | C23 | C22 | C21 | 1.7° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 178.3° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.1° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| H19 | C19 | C20 | C21 | 178.3° | 180.0° |
| H19 | C19 | C20 | H20 | 1.7° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| H20 | C20 | C21 | C22 | 179.7° | 180.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 178.3° | 179.9° |
| H21 | C21 | C22 | C23 | 179.5° | 179.8° |
| H21 | C21 | C22 | H22 | 0.4° | 0.1° |
| H22 | C22 | C23 | H23 | 1.7° | 0.2° |
