PZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C10 | doub | 1.22Å | 1.23Å | |
| N12 | N8 | sing | 1.28Å | 1.24Å | Aromatic |
| N12 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.53Å | |
| C10 | O13 | sing | 1.35Å | 1.36Å | |
| C9 | C6 | sing | 1.41Å | 1.33Å | Aromatic |
| C16 | C6 | doub | 1.35Å | 1.33Å | Aromatic |
| C16 | C7 | sing | 1.51Å | 1.54Å | |
| O13 | C5 | sing | 1.45Å | 1.44Å | |
| C5 | C11 | sing | 1.51Å | 1.39Å | |
| C11 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N15 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C10 | C9 | 122.0° | 120.0° |
| O14 | C10 | O13 | 122.6° | 120.0° |
| N8 | N12 | C9 | 107.7° | 110.1° |
| N12 | N8 | C16 | 108.6° | 110.2° |
| N12 | N8 | H5 | 125.7° | 124.9° |
| N12 | C9 | C10 | 127.2° | 126.5° |
| N12 | C9 | C6 | 110.3° | 106.9° |
| N8 | C16 | C6 | 109.8° | 107.2° |
| N8 | C16 | C7 | 126.6° | 126.4° |
| C16 | N8 | H5 | 125.7° | 124.9° |
| C9 | C10 | O13 | 114.9° | 120.0° |
| C10 | C9 | C6 | 122.6° | 126.6° |
| C10 | O13 | C5 | 124.3° | 117.0° |
| C9 | C6 | C16 | 103.4° | 105.5° |
| C9 | C6 | H4 | 128.3° | 127.3° |
| C6 | C16 | C7 | 123.6° | 126.4° |
| C16 | C6 | H4 | 128.3° | 127.2° |
| C16 | C7 | H1 | 109.5° | 109.4° |
| C16 | C7 | H2 | 109.5° | 109.5° |
| C16 | C7 | H3 | 109.4° | 109.5° |
| O13 | C5 | C11 | 117.0° | 109.4° |
| O13 | C5 | H6 | 107.6° | 109.4° |
| O13 | C5 | H7 | 107.5° | 109.5° |
| C5 | C11 | C4 | 119.6° | 120.4° |
| C5 | C11 | C3 | 120.6° | 120.4° |
| C11 | C5 | H6 | 107.6° | 109.5° |
| C11 | C5 | H7 | 107.6° | 109.5° |
| C4 | C11 | C3 | 119.8° | 119.2° |
| C11 | C4 | N15 | 119.5° | 120.7° |
| C11 | C4 | H11 | 120.2° | 119.7° |
| C11 | C3 | C2 | 118.7° | 118.4° |
| C11 | C3 | H8 | 120.7° | 120.8° |
| C4 | N15 | C1 | 122.9° | 121.7° |
| N15 | C4 | H11 | 120.3° | 119.6° |
| C3 | C2 | C1 | 118.4° | 119.2° |
| C2 | C3 | H8 | 120.7° | 120.8° |
| C3 | C2 | H9 | 120.8° | 120.4° |
| N15 | C1 | C2 | 120.7° | 120.7° |
| N15 | C1 | H10 | 119.7° | 119.6° |
| C1 | C2 | H9 | 120.8° | 120.4° |
| C2 | C1 | H10 | 119.7° | 119.6° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C10 | C9 | N12 | 12.8° | 180.0° |
| O14 | C10 | C9 | O13 | 172.3° | 180.0° |
| O14 | C10 | C9 | C6 | 169.1° | 0.5° |
| O14 | C10 | O13 | C5 | 21.2° | 0.0° |
| N12 | N8 | C16 | H5 | 180.0° | 180.0° |
| N8 | N12 | C9 | C10 | 178.6° | 179.9° |
| N8 | N12 | C9 | C6 | 3.0° | 0.4° |
| N12 | N8 | C16 | C6 | 2.5° | 0.0° |
| N12 | N8 | C16 | C7 | 177.0° | 179.7° |
| C9 | N12 | N8 | C16 | 3.3° | 0.3° |
| N12 | C9 | C10 | C6 | 178.1° | 179.6° |
| N12 | C9 | C10 | O13 | 159.5° | 0.0° |
| N12 | C9 | C6 | C16 | 1.4° | 0.4° |
| N12 | C9 | C6 | H4 | 178.6° | 179.6° |
| C9 | N12 | N8 | H5 | 176.7° | 179.8° |
| N8 | C16 | C6 | C9 | 0.6° | 0.3° |
| N8 | C16 | C6 | C7 | 179.5° | 179.6° |
| N8 | C16 | C7 | H1 | 90.3° | 90.4° |
| N8 | C16 | C7 | H2 | 149.7° | 29.6° |
| N8 | C16 | C7 | H3 | 29.7° | 149.7° |
| N8 | C16 | C6 | H4 | 179.4° | 179.8° |
| C10 | C9 | C6 | C16 | 179.8° | 179.9° |
| C9 | C10 | O13 | C5 | 166.6° | 180.0° |
| C10 | C9 | C6 | H4 | 0.2° | 0.0° |
| O13 | C10 | C9 | C6 | 18.6° | 179.5° |
| C10 | O13 | C5 | C11 | 146.5° | 180.0° |
| C10 | O13 | C5 | H6 | 25.4° | 60.0° |
| C10 | O13 | C5 | H7 | 92.5° | 60.0° |
| C9 | C6 | C16 | H4 | 180.0° | 179.9° |
| C9 | C6 | C16 | C7 | 178.9° | 179.9° |
| C6 | C16 | C7 | H1 | 90.3° | 90.1° |
| C6 | C16 | C7 | H2 | 29.7° | 150.0° |
| C6 | C16 | C7 | H3 | 149.7° | 29.9° |
| C6 | C16 | N8 | H5 | 177.5° | 179.9° |
| C16 | C7 | H1 | H2 | 120.0° | 120.0° |
| C16 | C7 | H1 | H3 | 120.0° | 119.9° |
| C16 | C7 | H2 | H3 | 120.0° | 120.0° |
| C7 | C16 | C6 | H4 | 1.1° | 0.1° |
| C7 | C16 | N8 | H5 | 3.1° | 0.3° |
| O13 | C5 | C11 | H6 | 121.1° | 119.9° |
| O13 | C5 | C11 | H7 | 121.1° | 120.0° |
| O13 | C5 | C11 | C4 | 141.9° | 90.0° |
| O13 | C5 | C11 | C3 | 37.9° | 89.8° |
| O13 | C5 | H6 | H7 | 116.6° | 120.0° |
| C5 | C11 | C4 | C3 | 179.8° | 179.8° |
| C5 | C11 | C4 | N15 | 178.6° | 179.7° |
| C5 | C11 | C3 | C2 | 178.9° | 180.0° |
| C11 | C5 | H6 | H7 | 116.6° | 120.1° |
| C5 | C11 | C3 | H8 | 1.1° | 0.0° |
| C5 | C11 | C4 | H11 | 1.4° | 0.0° |
| C11 | C4 | N15 | H11 | 180.0° | 179.7° |
| C4 | C11 | C3 | C2 | 0.9° | 0.2° |
| C11 | C4 | N15 | C1 | 2.7° | 0.6° |
| C4 | C11 | C5 | H6 | 97.0° | 29.9° |
| C4 | C11 | C5 | H7 | 20.8° | 150.0° |
| C4 | C11 | C3 | H8 | 179.1° | 179.8° |
| C3 | C11 | C4 | N15 | 1.7° | 0.5° |
| C11 | C3 | C2 | H8 | 180.0° | 180.0° |
| C11 | C3 | C2 | C1 | 2.4° | 0.0° |
| C3 | C11 | C5 | H6 | 83.2° | 150.3° |
| C3 | C11 | C5 | H7 | 158.9° | 30.2° |
| C11 | C3 | C2 | H9 | 177.6° | 179.9° |
| C3 | C11 | C4 | H11 | 178.3° | 179.7° |
| C4 | N15 | C1 | C2 | 1.1° | 0.3° |
| C4 | N15 | C1 | H10 | 178.9° | 179.7° |
| C3 | C2 | C1 | N15 | 1.5° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | H10 | 178.5° | 180.0° |
| N15 | C1 | C2 | H10 | 180.0° | 180.0° |
| N15 | C1 | C2 | H9 | 178.5° | 179.9° |
| C1 | N15 | C4 | H11 | 177.2° | 179.7° |
| C1 | C2 | C3 | H8 | 177.6° | 180.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H8 | C3 | C2 | H9 | 2.4° | 0.0° |
| H9 | C2 | C1 | H10 | 1.5° | 0.1° |
