PNM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| N4 | C3 | sing | 1.47Å | 1.49Å | |
| N4 | C5 | sing | 1.49Å | 1.47Å | |
| N4 | H4 | sing | 1.01Å | 1.02Å | |
| C3 | C11 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C3 | HC3 | sing | 1.09Å | 1.11Å | |
| C11 | O13 | sing | 1.34Å | 1.25Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| O13 | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C10 | sing | 1.53Å | 1.52Å | |
| C2 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | S1 | sing | 1.84Å | 1.82Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C9 | HC93 | sing | 1.09Å | 1.11Å | |
| S1 | C5 | sing | 1.85Å | 1.84Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | HC5 | sing | 1.09Å | 1.11Å | |
| C6 | N14 | sing | 1.46Å | 1.46Å | |
| C6 | HC6 | sing | 1.09Å | 1.12Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C15 | O16 | doub | 1.21Å | 1.24Å | |
| C15 | C17 | sing | 1.51Å | 1.58Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | 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 | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | 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 | C6 | 120.0° | 120.0° |
| O8 | C7 | HC7 | 109.4° | 120.0° |
| C6 | C7 | HC7 | 130.6° | 120.0° |
| C7 | C6 | C5 | 104.7° | 109.5° |
| C7 | C6 | N14 | 113.9° | 109.5° |
| C7 | C6 | HC6 | 110.9° | 109.5° |
| C3 | N4 | C5 | 106.5° | 112.4° |
| C3 | N4 | H4 | 113.3° | 106.6° |
| N4 | C3 | C11 | 112.0° | 108.7° |
| N4 | C3 | C2 | 108.9° | 113.8° |
| N4 | C3 | HC3 | 110.3° | 108.6° |
| C5 | N4 | H4 | 113.3° | 106.7° |
| N4 | C5 | S1 | 111.9° | 99.5° |
| N4 | C5 | C6 | 109.2° | 111.4° |
| N4 | C5 | HC5 | 110.6° | 111.4° |
| C11 | C3 | C2 | 114.9° | 108.5° |
| C11 | C3 | HC3 | 103.6° | 108.6° |
| C3 | C11 | O13 | 115.7° | 120.0° |
| C3 | C11 | O12 | 121.6° | 120.0° |
| C2 | C3 | HC3 | 107.0° | 108.6° |
| C3 | C2 | C10 | 111.9° | 110.9° |
| C3 | C2 | C9 | 111.6° | 111.0° |
| C3 | C2 | S1 | 102.9° | 101.8° |
| O13 | C11 | O12 | 122.3° | 120.0° |
| C11 | O13 | HXT | 115.7° | 120.0° |
| C10 | C2 | C9 | 109.9° | 110.8° |
| C10 | C2 | S1 | 110.8° | 111.0° |
| C2 | C10 | H101 | 112.0° | 109.5° |
| C2 | C10 | H102 | 111.3° | 109.5° |
| C2 | C10 | H103 | 111.3° | 109.5° |
| C9 | C2 | S1 | 109.5° | 111.0° |
| C2 | C9 | HC91 | 111.6° | 109.4° |
| C2 | C9 | HC92 | 111.4° | 109.4° |
| C2 | C9 | HC93 | 111.4° | 109.5° |
| C2 | S1 | C5 | 90.5° | 97.2° |
| H101 | C10 | H102 | 111.2° | 109.4° |
| H101 | C10 | H103 | 111.3° | 109.5° |
| H102 | C10 | H103 | 99.1° | 109.4° |
| HC91 | C9 | HC92 | 111.4° | 109.5° |
| HC91 | C9 | HC93 | 111.4° | 109.5° |
| HC92 | C9 | HC93 | 99.0° | 109.5° |
| S1 | C5 | C6 | 116.1° | 111.4° |
| S1 | C5 | HC5 | 102.8° | 111.4° |
| C6 | C5 | HC5 | 105.8° | 111.2° |
| C5 | C6 | N14 | 112.6° | 109.4° |
| C5 | C6 | HC6 | 112.2° | 109.5° |
| N14 | C6 | HC6 | 102.7° | 109.5° |
| C6 | N14 | C15 | 121.7° | 120.0° |
| C6 | N14 | H14 | 123.6° | 120.0° |
| C15 | N14 | H14 | 114.7° | 120.0° |
| N14 | C15 | O16 | 121.9° | 120.0° |
| N14 | C15 | C17 | 118.4° | 120.0° |
| O16 | C15 | C17 | 119.7° | 120.0° |
| C15 | C17 | C18 | 113.3° | 109.5° |
| C15 | C17 | H171 | 110.8° | 109.6° |
| C15 | C17 | H172 | 110.8° | 109.5° |
| C18 | C17 | H171 | 110.8° | 109.4° |
| C18 | C17 | H172 | 110.8° | 109.4° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C17 | C18 | C23 | 120.6° | 120.0° |
| H171 | C17 | H172 | 99.5° | 109.4° |
| C19 | C18 | C23 | 118.2° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C18 | C19 | H19 | 118.9° | 120.0° |
| C18 | C23 | C22 | 121.4° | 120.0° |
| C18 | C23 | H23 | 119.6° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | H20 | 120.4° | 120.1° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | H21 | 121.0° | 120.0° |
| C22 | C21 | H21 | 119.4° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.3° | 120.0° |
| C23 | C22 | H22 | 120.3° | 119.9° |
| C22 | C23 | H23 | 119.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | HC7 | 180.0° | 180.0° |
| O8 | C7 | C6 | C5 | 103.1° | 120.0° |
| O8 | C7 | C6 | N14 | 20.4° | 0.0° |
| O8 | C7 | C6 | HC6 | 135.6° | 120.0° |
| C7 | C6 | C5 | N4 | 64.3° | 68.4° |
| C7 | C6 | C5 | S1 | 168.1° | 178.5° |
| C7 | C6 | C5 | N14 | 124.3° | 120.0° |
| C7 | C6 | C5 | HC6 | 120.4° | 120.0° |
| C7 | C6 | C5 | HC5 | 54.9° | 56.6° |
| C7 | C6 | N14 | HC6 | 120.0° | 120.1° |
| C7 | C6 | N14 | C15 | 146.9° | 90.0° |
| C7 | C6 | N14 | H14 | 33.2° | 90.0° |
| HC7 | C7 | C6 | C5 | 76.9° | 60.0° |
| HC7 | C7 | C6 | N14 | 159.7° | 180.0° |
| HC7 | C7 | C6 | HC6 | 44.4° | 59.9° |
| C3 | N4 | C5 | H4 | 125.2° | 116.5° |
| N4 | C3 | C11 | C2 | 124.9° | 124.2° |
| N4 | C3 | C11 | HC3 | 118.8° | 118.0° |
| N4 | C3 | C2 | HC3 | 119.2° | 121.1° |
| N4 | C3 | C11 | O13 | 132.7° | 151.4° |
| N4 | C3 | C11 | O12 | 40.0° | 28.5° |
| N4 | C3 | C2 | C10 | 165.5° | 123.8° |
| N4 | C3 | C2 | C9 | 70.9° | 112.5° |
| N4 | C3 | C2 | S1 | 46.4° | 5.6° |
| C3 | N4 | C5 | S1 | 16.2° | 40.5° |
| C3 | N4 | C5 | C6 | 113.7° | 158.1° |
| C3 | N4 | C5 | HC5 | 130.2° | 77.1° |
| C5 | N4 | C3 | C11 | 168.7° | 88.5° |
| C5 | N4 | C3 | C2 | 40.6° | 32.4° |
| C5 | N4 | C3 | HC3 | 76.5° | 153.5° |
| N4 | C5 | S1 | C2 | 9.1° | 32.1° |
| N4 | C5 | S1 | C6 | 126.3° | 117.6° |
| N4 | C5 | S1 | HC5 | 118.7° | 117.6° |
| N4 | C5 | C6 | HC5 | 119.1° | 125.0° |
| N4 | C5 | C6 | N14 | 60.0° | 51.6° |
| N4 | C5 | C6 | HC6 | 175.3° | 171.6° |
| H4 | N4 | C3 | C11 | 66.1° | 28.1° |
| H4 | N4 | C3 | C2 | 165.8° | 149.0° |
| H4 | N4 | C3 | HC3 | 48.7° | 89.9° |
| H4 | N4 | C5 | S1 | 141.4° | 157.0° |
| H4 | N4 | C5 | C6 | 11.5° | 85.4° |
| H4 | N4 | C5 | HC5 | 104.6° | 39.4° |
| C11 | C3 | C2 | HC3 | 114.4° | 117.9° |
| C3 | C11 | O13 | O12 | 172.6° | 179.9° |
| C3 | C11 | O13 | HXT | 180.0° | 180.0° |
| C11 | C3 | C2 | C10 | 68.1° | 2.7° |
| C11 | C3 | C2 | C9 | 55.6° | 126.4° |
| C11 | C3 | C2 | S1 | 172.9° | 115.5° |
| C2 | C3 | C11 | O13 | 102.5° | 84.4° |
| C2 | C3 | C11 | O12 | 84.8° | 95.7° |
| C3 | C2 | C10 | C9 | 124.6° | 123.8° |
| C3 | C2 | C10 | S1 | 114.2° | 112.4° |
| C3 | C2 | C9 | S1 | 113.2° | 112.4° |
| C3 | C2 | C10 | H101 | 180.0° | 176.9° |
| C3 | C2 | C10 | H102 | 54.8° | 63.1° |
| C3 | C2 | C10 | H103 | 54.8° | 56.9° |
| C3 | C2 | C9 | HC91 | 180.0° | 176.9° |
| C3 | C2 | C9 | HC92 | 54.8° | 57.0° |
| C3 | C2 | C9 | HC93 | 54.8° | 63.0° |
| C3 | C2 | S1 | C5 | 30.2° | 16.1° |
| HC3 | C3 | C11 | O13 | 13.8° | 33.5° |
| HC3 | C3 | C11 | O12 | 158.8° | 146.4° |
| HC3 | C3 | C2 | C10 | 46.3° | 115.2° |
| HC3 | C3 | C2 | C9 | 170.0° | 8.5° |
| HC3 | C3 | C2 | S1 | 72.7° | 126.7° |
| O12 | C11 | O13 | HXT | 7.4° | 0.1° |
| C10 | C2 | C9 | S1 | 121.9° | 123.8° |
| C2 | C10 | H101 | H102 | 125.3° | 120.0° |
| C2 | C10 | H101 | H103 | 125.3° | 120.0° |
| C2 | C10 | H102 | H103 | 117.2° | 120.0° |
| C10 | C2 | C9 | HC91 | 55.2° | 59.3° |
| C10 | C2 | C9 | HC92 | 70.0° | 179.3° |
| C10 | C2 | C9 | HC93 | 179.6° | 60.7° |
| C10 | C2 | S1 | C5 | 150.0° | 102.0° |
| C9 | C2 | C10 | H101 | 55.4° | 59.3° |
| C9 | C2 | C10 | H102 | 179.4° | 60.7° |
| C9 | C2 | C10 | H103 | 69.9° | 179.3° |
| C2 | C9 | HC91 | HC92 | 125.2° | 119.9° |
| C2 | C9 | HC91 | HC93 | 125.3° | 120.0° |
| C2 | C9 | HC92 | HC93 | 117.4° | 120.0° |
| C9 | C2 | S1 | C5 | 88.6° | 134.3° |
| S1 | C2 | C10 | H101 | 65.7° | 64.5° |
| S1 | C2 | C10 | H102 | 59.5° | 175.5° |
| S1 | C2 | C10 | H103 | 169.0° | 55.5° |
| S1 | C2 | C9 | HC91 | 66.8° | 64.5° |
| S1 | C2 | C9 | HC92 | 168.0° | 55.5° |
| S1 | C2 | C9 | HC93 | 58.5° | 175.5° |
| C2 | S1 | C5 | C6 | 135.4° | 149.7° |
| C2 | S1 | C5 | HC5 | 109.6° | 85.5° |
| H101 | C10 | H102 | H103 | 117.1° | 120.0° |
| HC91 | C9 | HC92 | HC93 | 117.3° | 120.1° |
| S1 | C5 | C6 | HC5 | 113.3° | 124.9° |
| S1 | C5 | C6 | N14 | 67.6° | 58.5° |
| S1 | C5 | C6 | HC6 | 47.7° | 61.4° |
| C5 | C6 | N14 | HC6 | 120.9° | 120.0° |
| C5 | C6 | N14 | C15 | 94.1° | 150.0° |
| C5 | C6 | N14 | H14 | 85.9° | 30.0° |
| HC5 | C5 | C6 | N14 | 179.1° | 176.6° |
| HC5 | C5 | C6 | HC6 | 65.5° | 63.5° |
| C6 | N14 | C15 | H14 | 180.0° | 180.0° |
| C6 | N14 | C15 | O16 | 6.1° | 0.0° |
| C6 | N14 | C15 | C17 | 176.5° | 179.9° |
| HC6 | C6 | N14 | C15 | 26.9° | 30.0° |
| HC6 | C6 | N14 | H14 | 153.2° | 150.0° |
| N14 | C15 | O16 | C17 | 177.4° | 179.9° |
| N14 | C15 | C17 | C18 | 76.6° | 180.0° |
| N14 | C15 | C17 | H171 | 158.2° | 59.9° |
| N14 | C15 | C17 | H172 | 48.7° | 60.1° |
| H14 | N14 | C15 | O16 | 174.0° | 180.0° |
| H14 | N14 | C15 | C17 | 3.5° | 0.1° |
| O16 | C15 | C17 | C18 | 105.9° | 0.1° |
| O16 | C15 | C17 | H171 | 19.4° | 120.0° |
| O16 | C15 | C17 | H172 | 128.9° | 120.0° |
| C15 | C17 | C18 | H171 | 125.2° | 120.1° |
| C15 | C17 | C18 | H172 | 125.3° | 120.0° |
| C15 | C17 | H171 | H172 | 116.7° | 120.0° |
| C15 | C17 | C18 | C19 | 64.3° | 90.1° |
| C15 | C17 | C18 | C23 | 111.6° | 90.2° |
| C18 | C17 | H171 | H172 | 116.7° | 119.9° |
| C17 | C18 | C19 | C23 | 176.0° | 179.7° |
| C17 | C18 | C19 | C20 | 175.1° | 179.9° |
| C17 | C18 | C19 | H19 | 4.9° | 0.0° |
| C17 | C18 | C23 | C22 | 175.4° | 179.7° |
| C17 | C18 | C23 | H23 | 4.6° | 0.2° |
| H171 | C17 | C18 | C19 | 60.9° | 30.1° |
| H171 | C17 | C18 | C23 | 123.1° | 149.7° |
| H172 | C17 | C18 | C19 | 170.4° | 150.0° |
| H172 | C17 | C18 | C23 | 13.6° | 29.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C18 | C23 | C22 | 0.6° | 0.5° |
| C19 | C18 | C23 | H23 | 179.3° | 179.9° |
| C23 | C18 | C19 | C20 | 0.9° | 0.4° |
| C23 | C18 | C19 | H19 | 179.1° | 179.7° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 179.9° | 179.6° |
| 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 | 179.6° | 179.9° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.7° | 0.2° |
| C20 | C21 | C22 | H22 | 179.3° | 179.9° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| H21 | C21 | C22 | C23 | 179.3° | 179.8° |
| H21 | C21 | C22 | H22 | 0.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
