PNC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.46Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N3 | sing | 1.47Å | 1.36Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| C11 | O6 | doub | 1.21Å | 1.26Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | N2 | sing | 1.46Å | 1.32Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | O7 | doub | 1.21Å | 1.25Å | |
| C13 | O8 | sing | 1.34Å | 1.27Å | |
| C14 | N3 | sing | 1.35Å | 1.34Å | |
| C14 | O2 | doub | 1.21Å | 1.21Å | |
| N1 | O4 | doub | 1.22Å | 1.23Å | |
| N1 | O5 | sing | 1.22Å | 1.21Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 120.5° |
| C2 | C1 | C7 | 121.1° | 119.8° |
| C1 | C2 | C3 | 120.6° | 120.3° |
| C1 | C2 | H2 | 120.3° | 119.8° |
| C6 | C1 | C7 | 119.6° | 119.7° |
| C1 | C6 | C5 | 120.1° | 120.2° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C1 | C7 | N3 | 111.3° | 109.4° |
| C1 | C7 | H71 | 111.5° | 109.5° |
| C1 | C7 | H72 | 111.5° | 109.5° |
| C3 | C2 | H2 | 119.2° | 119.9° |
| C2 | C3 | C4 | 119.7° | 119.8° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C4 | C3 | H3 | 120.3° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.5° |
| C3 | C4 | N1 | 120.2° | 120.2° |
| C5 | C4 | N1 | 119.6° | 120.3° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C4 | N1 | O4 | 121.6° | 120.0° |
| C4 | N1 | O5 | 118.8° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| N3 | C7 | H71 | 111.5° | 109.5° |
| N3 | C7 | H72 | 111.5° | 109.4° |
| C7 | N3 | C14 | 123.9° | 120.0° |
| C7 | N3 | HN3 | 118.9° | 120.0° |
| H71 | C7 | H72 | 98.8° | 109.5° |
| C9 | C8 | C14 | 114.4° | 109.5° |
| C9 | C8 | H81 | 110.4° | 109.6° |
| C9 | C8 | H82 | 110.4° | 109.5° |
| C8 | C9 | C10 | 113.3° | 109.5° |
| C8 | C9 | H91 | 110.8° | 109.5° |
| C8 | C9 | H92 | 110.8° | 109.5° |
| C14 | C8 | H81 | 110.4° | 109.5° |
| C14 | C8 | H82 | 110.4° | 109.4° |
| C8 | C14 | N3 | 115.8° | 120.0° |
| C8 | C14 | O2 | 120.7° | 120.0° |
| H81 | C8 | H82 | 99.9° | 109.4° |
| C10 | C9 | H91 | 110.8° | 109.5° |
| C10 | C9 | H92 | 110.8° | 109.4° |
| C9 | C10 | C11 | 112.7° | 109.5° |
| C9 | C10 | H101 | 111.0° | 109.5° |
| C9 | C10 | H102 | 111.0° | 109.4° |
| H91 | C9 | H92 | 99.5° | 109.4° |
| C11 | C10 | H101 | 111.0° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.4° |
| C10 | C11 | N2 | 115.5° | 120.1° |
| C10 | C11 | O6 | 121.6° | 119.9° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| N2 | C11 | O6 | 122.9° | 120.0° |
| C11 | N2 | C12 | 120.4° | 120.1° |
| C11 | N2 | HN2 | 121.1° | 119.9° |
| C13 | C12 | N2 | 116.0° | 109.5° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.8° | 109.4° |
| C12 | C13 | O7 | 115.7° | 120.0° |
| C12 | C13 | O8 | 123.6° | 120.0° |
| N2 | C12 | H121 | 109.9° | 109.5° |
| N2 | C12 | H122 | 109.9° | 109.4° |
| C12 | N2 | HN2 | 118.6° | 120.0° |
| H121 | C12 | H122 | 100.4° | 109.5° |
| O7 | C13 | O8 | 120.7° | 120.0° |
| C13 | O8 | HO8 | 123.5° | 120.0° |
| N3 | C14 | O2 | 123.4° | 120.0° |
| C14 | N3 | HN3 | 117.3° | 120.0° |
| O4 | N1 | O5 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.5° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | N3 | 13.2° | 90.0° |
| C2 | C1 | C7 | H71 | 138.5° | 30.0° |
| C2 | C1 | C7 | H72 | 112.1° | 150.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C6 | C1 | C7 | N3 | 165.3° | 90.3° |
| C6 | C1 | C7 | H71 | 40.0° | 149.7° |
| C6 | C1 | C7 | H72 | 69.4° | 29.7° |
| C7 | C1 | C2 | C3 | 178.5° | 179.9° |
| C7 | C1 | C2 | H2 | 1.6° | 0.0° |
| C7 | C1 | C6 | C5 | 178.5° | 179.8° |
| C7 | C1 | C6 | H6 | 1.5° | 0.3° |
| C1 | C7 | N3 | H71 | 125.3° | 120.0° |
| C1 | C7 | N3 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 117.4° | 120.0° |
| C1 | C7 | N3 | C14 | 99.6° | 180.0° |
| C1 | C7 | N3 | HN3 | 80.4° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | N1 | 178.4° | 179.9° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | N1 | 178.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C3 | C4 | N1 | O4 | 4.5° | 180.0° |
| C3 | C4 | N1 | O5 | 175.7° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 179.9° |
| H3 | C3 | C4 | N1 | 1.6° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | N1 | O4 | 174.3° | 0.1° |
| C5 | C4 | N1 | O5 | 5.5° | 179.9° |
| N1 | C4 | C5 | C6 | 178.4° | 179.8° |
| N1 | C4 | C5 | H5 | 1.7° | 0.1° |
| C4 | N1 | O4 | O5 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.3° |
| N3 | C7 | H71 | H72 | 117.4° | 120.0° |
| C7 | N3 | C14 | C8 | 179.1° | 180.0° |
| C7 | N3 | C14 | HN3 | 180.0° | 180.0° |
| C7 | N3 | C14 | O2 | 0.1° | 0.0° |
| H71 | C7 | N3 | C14 | 25.6° | 60.0° |
| H71 | C7 | N3 | HN3 | 154.4° | 120.0° |
| H72 | C7 | N3 | C14 | 135.1° | 60.0° |
| H72 | C7 | N3 | HN3 | 44.9° | 120.0° |
| C9 | C8 | C14 | H81 | 125.3° | 120.1° |
| C9 | C8 | C14 | H82 | 125.2° | 120.0° |
| C9 | C8 | H81 | H82 | 116.2° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.1° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 116.7° | 120.0° |
| C8 | C9 | C10 | C11 | 163.4° | 180.0° |
| C8 | C9 | C10 | H101 | 38.1° | 59.9° |
| C8 | C9 | C10 | H102 | 71.4° | 60.1° |
| C9 | C8 | C14 | N3 | 44.1° | 180.0° |
| C9 | C8 | C14 | O2 | 135.1° | 0.1° |
| C14 | C8 | H81 | H82 | 116.2° | 119.9° |
| C14 | C8 | C9 | C10 | 86.7° | 180.0° |
| C14 | C8 | C9 | H91 | 38.6° | 59.9° |
| C14 | C8 | C9 | H92 | 148.0° | 60.0° |
| C8 | C14 | N3 | O2 | 179.2° | 180.0° |
| C8 | C14 | N3 | HN3 | 0.9° | 0.0° |
| H81 | C8 | C9 | C10 | 38.6° | 59.9° |
| H81 | C8 | C9 | H91 | 163.8° | 180.0° |
| H81 | C8 | C9 | H92 | 86.7° | 60.0° |
| H81 | C8 | C14 | N3 | 169.4° | 59.9° |
| H81 | C8 | C14 | O2 | 9.8° | 120.1° |
| H82 | C8 | C9 | C10 | 148.1° | 60.0° |
| H82 | C8 | C9 | H91 | 86.7° | 60.1° |
| H82 | C8 | C9 | H92 | 22.8° | NaN° |
| H82 | C8 | C14 | N3 | 81.1° | 60.0° |
| H82 | C8 | C14 | O2 | 99.7° | 120.0° |
| C10 | C9 | H91 | H92 | 116.7° | 119.9° |
| C9 | C10 | C11 | H101 | 125.3° | 120.1° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 116.9° | 120.0° |
| C9 | C10 | C11 | N2 | 121.5° | 180.0° |
| C9 | C10 | C11 | O6 | 59.8° | 0.1° |
| H91 | C9 | C10 | C11 | 71.3° | 59.9° |
| H91 | C9 | C10 | H101 | 163.4° | 180.0° |
| H91 | C9 | C10 | H102 | 53.9° | 60.0° |
| H92 | C9 | C10 | C11 | 38.1° | 60.0° |
| H92 | C9 | C10 | H101 | 87.2° | 60.0° |
| H92 | C9 | C10 | H102 | 163.3° | 179.9° |
| C11 | C10 | H101 | H102 | 116.9° | 119.9° |
| C10 | C11 | N2 | O6 | 178.7° | 179.9° |
| C10 | C11 | N2 | C12 | 178.2° | 180.0° |
| C10 | C11 | N2 | HN2 | 1.9° | 0.1° |
| H101 | C10 | C11 | N2 | 113.2° | 59.9° |
| H101 | C10 | C11 | O6 | 65.5° | 120.0° |
| H102 | C10 | C11 | N2 | 3.7° | 60.1° |
| H102 | C10 | C11 | O6 | 175.0° | 120.0° |
| C11 | N2 | C12 | C13 | 113.8° | 180.0° |
| C11 | N2 | C12 | HN2 | 180.0° | 179.9° |
| C11 | N2 | C12 | H121 | 121.0° | 59.9° |
| C11 | N2 | C12 | H122 | 11.4° | 60.0° |
| O6 | C11 | N2 | C12 | 0.5° | 0.1° |
| O6 | C11 | N2 | HN2 | 179.5° | 180.0° |
| C13 | C12 | N2 | H121 | 125.2° | 120.1° |
| C13 | C12 | N2 | H122 | 125.2° | 120.0° |
| C13 | C12 | H121 | H122 | 115.6° | 120.0° |
| C12 | C13 | O7 | O8 | 177.4° | 179.9° |
| C13 | C12 | N2 | HN2 | 66.2° | 0.1° |
| C12 | C13 | O8 | HO8 | 180.0° | 180.0° |
| N2 | C12 | H121 | H122 | 115.7° | 119.9° |
| N2 | C12 | C13 | O7 | 142.1° | 0.1° |
| N2 | C12 | C13 | O8 | 40.5° | 179.9° |
| H121 | C12 | C13 | O7 | 16.9° | 120.0° |
| H121 | C12 | C13 | O8 | 165.8° | 59.9° |
| H121 | C12 | N2 | HN2 | 59.1° | 120.0° |
| H122 | C12 | C13 | O7 | 92.6° | 120.0° |
| H122 | C12 | C13 | O8 | 84.7° | 60.1° |
| H122 | C12 | N2 | HN2 | 168.6° | 120.0° |
| O7 | C13 | O8 | HO8 | 2.8° | 0.1° |
| O2 | C14 | N3 | HN3 | 179.9° | 180.0° |
