PNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O4 | doub | 1.22Å | 1.23Å | |
| N1 | O5 | sing | 1.22Å | 1.21Å | |
| N1 | C4 | sing | 1.35Å | 1.49Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O1 | P1 | sing | 1.61Å | 1.63Å | |
| P1 | O2 | doub | 1.48Å | 1.46Å | |
| P1 | O3 | sing | 1.61Å | 1.44Å | |
| P1 | C8 | sing | 1.82Å | 1.73Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | O6 | doub | 1.21Å | 1.24Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C12 | sing | 1.46Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O7 | doub | 1.21Å | 1.25Å | |
| C13 | O8 | sing | 1.34Å | 1.24Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N1 | O5 | 118.9° | 120.0° |
| O4 | N1 | C4 | 123.9° | 120.0° |
| O5 | N1 | C4 | 117.2° | 120.0° |
| N1 | C4 | C3 | 124.1° | 120.2° |
| N1 | C4 | C5 | 116.1° | 120.3° |
| C2 | C1 | C6 | 121.6° | 120.4° |
| C2 | C1 | C7 | 124.0° | 119.8° |
| C1 | C2 | C3 | 119.2° | 120.3° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C6 | C1 | C7 | 114.3° | 119.8° |
| C1 | C6 | C5 | 120.1° | 120.3° |
| C1 | C6 | H6 | 120.0° | 119.8° |
| C1 | C7 | O1 | 113.1° | 109.4° |
| C1 | C7 | H71 | 110.9° | 109.5° |
| C1 | C7 | H72 | 110.9° | 109.5° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| C2 | C3 | C4 | 118.4° | 119.7° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C4 | C3 | H3 | 121.2° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.5° |
| C4 | C5 | C6 | 121.1° | 119.8° |
| C4 | C5 | H5 | 120.7° | 120.1° |
| C6 | C5 | H5 | 118.2° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| O1 | C7 | H71 | 110.9° | 109.5° |
| O1 | C7 | H72 | 110.9° | 109.4° |
| C7 | O1 | P1 | 126.6° | 106.8° |
| H71 | C7 | H72 | 99.4° | 109.5° |
| O1 | P1 | O2 | 105.0° | 109.5° |
| O1 | P1 | O3 | 110.7° | 109.5° |
| O1 | P1 | C8 | 103.5° | 109.5° |
| O2 | P1 | O3 | 118.5° | 109.5° |
| O2 | P1 | C8 | 109.0° | 109.5° |
| O3 | P1 | C8 | 109.0° | 109.5° |
| P1 | O3 | HO3 | 110.7° | 106.8° |
| P1 | C8 | C9 | 114.1° | 109.5° |
| P1 | C8 | H81 | 110.6° | 109.5° |
| P1 | C8 | H82 | 110.5° | 109.5° |
| C9 | C8 | H81 | 110.5° | 109.5° |
| C9 | C8 | H82 | 110.5° | 109.4° |
| C8 | C9 | C10 | 106.3° | 109.5° |
| C8 | C9 | H91 | 113.4° | 109.5° |
| C8 | C9 | H92 | 113.4° | 109.4° |
| H81 | C8 | H82 | 99.8° | 109.5° |
| C10 | C9 | H91 | 113.4° | 109.5° |
| C10 | C9 | H92 | 113.4° | 109.5° |
| C9 | C10 | C11 | 116.4° | 109.5° |
| C9 | C10 | H101 | 109.7° | 109.5° |
| C9 | C10 | H102 | 109.7° | 109.5° |
| H91 | C9 | H92 | 97.1° | 109.4° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.4° |
| C10 | C11 | O6 | 119.1° | 120.0° |
| C10 | C11 | N2 | 117.0° | 120.0° |
| H101 | C10 | H102 | 100.5° | 109.5° |
| O6 | C11 | N2 | 123.8° | 120.0° |
| C11 | N2 | C12 | 123.7° | 120.1° |
| C11 | N2 | HN2 | 118.7° | 119.9° |
| C12 | N2 | HN2 | 117.7° | 120.0° |
| N2 | C12 | C13 | 115.8° | 109.5° |
| N2 | C12 | H121 | 109.9° | 109.5° |
| N2 | C12 | H122 | 109.9° | 109.5° |
| C13 | C12 | H121 | 109.9° | 109.5° |
| C13 | C12 | H122 | 109.9° | 109.4° |
| C12 | C13 | O7 | 119.3° | 120.0° |
| C12 | C13 | O8 | 121.1° | 120.0° |
| H121 | C12 | H122 | 100.3° | 109.4° |
| O7 | C13 | O8 | 119.1° | 120.0° |
| C13 | O8 | HO8 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N1 | O5 | C4 | 179.0° | 180.0° |
| O4 | N1 | C4 | C3 | 2.3° | 179.9° |
| O4 | N1 | C4 | C5 | 179.2° | 0.0° |
| O5 | N1 | C4 | C3 | 176.7° | 0.0° |
| O5 | N1 | C4 | C5 | 0.2° | 179.9° |
| N1 | C4 | C3 | C2 | 176.2° | 180.0° |
| N1 | C4 | C3 | C5 | 176.8° | 179.9° |
| N1 | C4 | C3 | H3 | 3.8° | 0.1° |
| N1 | C4 | C5 | C6 | 176.4° | 179.8° |
| N1 | C4 | C5 | H5 | 3.7° | 0.0° |
| C2 | C1 | C6 | C7 | 176.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C2 | C1 | C7 | O1 | 13.5° | 90.0° |
| C2 | C1 | C7 | H71 | 138.8° | 30.0° |
| C2 | C1 | C7 | H72 | 111.8° | 150.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | H2 | 179.2° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 179.9° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C7 | O1 | 162.9° | 90.3° |
| C6 | C1 | C7 | H71 | 37.6° | 149.7° |
| C6 | C1 | C7 | H72 | 71.8° | 29.7° |
| C7 | C1 | C2 | C3 | 175.5° | 180.0° |
| C7 | C1 | C2 | H2 | 4.5° | 0.1° |
| C7 | C1 | C6 | C5 | 175.9° | 179.8° |
| C7 | C1 | C6 | H6 | 4.2° | 0.3° |
| C1 | C7 | O1 | H71 | 125.3° | 120.0° |
| C1 | C7 | O1 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 116.7° | 120.0° |
| C1 | C7 | O1 | P1 | 88.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| O1 | C7 | H71 | H72 | 116.8° | 120.0° |
| C7 | O1 | P1 | O2 | 109.4° | 60.0° |
| C7 | O1 | P1 | O3 | 19.6° | 60.0° |
| C7 | O1 | P1 | C8 | 136.2° | 180.0° |
| H71 | C7 | O1 | P1 | 36.8° | 60.0° |
| H72 | C7 | O1 | P1 | 146.3° | 60.0° |
| O1 | P1 | O2 | O3 | 124.2° | 120.0° |
| O1 | P1 | O2 | C8 | 110.4° | 120.0° |
| O1 | P1 | O3 | C8 | 113.2° | 120.0° |
| O1 | P1 | O3 | HO3 | 180.0° | 60.0° |
| O1 | P1 | C8 | C9 | 50.2° | 179.9° |
| O1 | P1 | C8 | H81 | 175.5° | 60.0° |
| O1 | P1 | C8 | H82 | 75.0° | 60.0° |
| O2 | P1 | O3 | C8 | 125.4° | 120.0° |
| O2 | P1 | O3 | HO3 | 58.6° | 180.0° |
| O2 | P1 | C8 | C9 | 61.2° | 60.0° |
| O2 | P1 | C8 | H81 | 64.1° | 60.0° |
| O2 | P1 | C8 | H82 | 173.6° | 180.0° |
| O3 | P1 | C8 | C9 | 168.0° | 59.9° |
| O3 | P1 | C8 | H81 | 66.7° | 180.0° |
| O3 | P1 | C8 | H82 | 42.8° | 60.0° |
| C8 | P1 | O3 | HO3 | 66.8° | 60.0° |
| P1 | C8 | C9 | H81 | 125.3° | 120.0° |
| P1 | C8 | C9 | H82 | 125.2° | 120.0° |
| P1 | C8 | H81 | H82 | 116.4° | 120.0° |
| P1 | C8 | C9 | C10 | 177.9° | 180.0° |
| P1 | C8 | C9 | H91 | 56.8° | 59.9° |
| P1 | C8 | C9 | H92 | 52.6° | 60.0° |
| C9 | C8 | H81 | H82 | 116.4° | 119.9° |
| C8 | C9 | C10 | H91 | 125.3° | 120.1° |
| C8 | C9 | C10 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H92 | 119.3° | 119.9° |
| C8 | C9 | C10 | C11 | 172.9° | 180.0° |
| C8 | C9 | C10 | H101 | 61.8° | 59.9° |
| C8 | C9 | C10 | H102 | 47.7° | 60.1° |
| H81 | C8 | C9 | C10 | 52.6° | 59.9° |
| H81 | C8 | C9 | H91 | 177.9° | 180.0° |
| H81 | C8 | C9 | H92 | 72.7° | 60.1° |
| H82 | C8 | C9 | C10 | 56.9° | 60.0° |
| H82 | C8 | C9 | H91 | 68.4° | 60.1° |
| H82 | C8 | C9 | H92 | 177.8° | 180.0° |
| C10 | C9 | H91 | H92 | 119.3° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.1° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 115.5° | 120.0° |
| C9 | C10 | C11 | O6 | 86.8° | 0.1° |
| C9 | C10 | C11 | N2 | 93.9° | 180.0° |
| H91 | C9 | C10 | C11 | 47.7° | 59.9° |
| H91 | C9 | C10 | H101 | 172.9° | 180.0° |
| H91 | C9 | C10 | H102 | 77.5° | 60.0° |
| H92 | C9 | C10 | C11 | 61.8° | 60.1° |
| H92 | C9 | C10 | H101 | 63.5° | 60.0° |
| H92 | C9 | C10 | H102 | 173.0° | 180.0° |
| C11 | C10 | H101 | H102 | 115.5° | 119.9° |
| C10 | C11 | O6 | N2 | 179.2° | 180.0° |
| C10 | C11 | N2 | C12 | 179.1° | 180.0° |
| C10 | C11 | N2 | HN2 | 0.9° | 0.1° |
| H101 | C10 | C11 | O6 | 38.5° | 120.0° |
| H101 | C10 | C11 | N2 | 140.8° | 60.0° |
| H102 | C10 | C11 | O6 | 148.0° | 120.0° |
| H102 | C10 | C11 | N2 | 31.3° | 60.0° |
| O6 | C11 | N2 | C12 | 0.1° | 0.0° |
| O6 | C11 | N2 | HN2 | 179.8° | 180.0° |
| C11 | N2 | C12 | HN2 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 89.2° | 180.0° |
| C11 | N2 | C12 | H121 | 36.1° | 59.9° |
| C11 | N2 | C12 | H122 | 145.6° | 60.0° |
| N2 | C12 | C13 | H121 | 125.3° | 120.1° |
| N2 | C12 | C13 | H122 | 125.2° | 120.0° |
| N2 | C12 | H121 | H122 | 115.7° | 120.0° |
| N2 | C12 | C13 | O7 | 137.3° | 0.1° |
| N2 | C12 | C13 | O8 | 50.9° | 180.0° |
| HN2 | N2 | C12 | C13 | 90.8° | 0.1° |
| HN2 | N2 | C12 | H121 | 143.9° | 120.0° |
| HN2 | N2 | C12 | H122 | 34.4° | 120.0° |
| C13 | C12 | H121 | H122 | 115.7° | 119.9° |
| C12 | C13 | O7 | O8 | 172.0° | 179.9° |
| C12 | C13 | O8 | HO8 | 180.0° | 180.0° |
| H121 | C12 | C13 | O7 | 97.4° | 120.1° |
| H121 | C12 | C13 | O8 | 74.4° | 59.8° |
| H122 | C12 | C13 | O7 | 12.1° | 120.1° |
| H122 | C12 | C13 | O8 | 176.1° | 60.0° |
| O7 | C13 | O8 | HO8 | 8.2° | 0.1° |
