ZPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C11 | C6 | sing | 1.51Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.42Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.35Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.43Å | 1.40Å | |
| C12 | N1 | trip | 1.14Å | 1.15Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 111.3° | 109.3° |
| C10 | C9 | C8 | 113.2° | 109.5° |
| C9 | C10 | H4 | 109.0° | 109.5° |
| C9 | C10 | H5 | 109.0° | 109.5° |
| C10 | C9 | H11 | 108.5° | 109.5° |
| C10 | C9 | H12 | 108.5° | 109.5° |
| C10 | C11 | C6 | 106.7° | 108.4° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C11 | C10 | H5 | 109.0° | 109.5° |
| C10 | C11 | H9 | 110.1° | 109.7° |
| C10 | C11 | H10 | 110.2° | 109.7° |
| C9 | C8 | C7 | 108.5° | 108.5° |
| C9 | C8 | H2 | 109.7° | 109.6° |
| C9 | C8 | H3 | 109.7° | 109.8° |
| C8 | C9 | H11 | 108.5° | 109.5° |
| C8 | C9 | H12 | 108.5° | 109.4° |
| C11 | C6 | C7 | 122.1° | 124.7° |
| C11 | C6 | C4 | 130.1° | 128.0° |
| C6 | C11 | H9 | 110.2° | 109.6° |
| C6 | C11 | H10 | 110.2° | 109.6° |
| C8 | C7 | C6 | 128.3° | 123.6° |
| C8 | C7 | N | 122.3° | 126.8° |
| C7 | C8 | H2 | 109.7° | 109.6° |
| C7 | C8 | H3 | 109.7° | 109.6° |
| C7 | C6 | C4 | 107.7° | 107.3° |
| C6 | C7 | N | 109.4° | 109.5° |
| C6 | C4 | C5 | 136.1° | 134.3° |
| C6 | C4 | C3 | 105.4° | 105.8° |
| C7 | N | C3 | 107.2° | 110.1° |
| C7 | N | H6 | 126.4° | 125.0° |
| C5 | C4 | C3 | 118.4° | 119.9° |
| C4 | C5 | C | 117.7° | 120.1° |
| C4 | C5 | H1 | 121.2° | 119.9° |
| C4 | C3 | N | 110.2° | 107.3° |
| C4 | C3 | C2 | 124.3° | 119.3° |
| C5 | C | C1 | 122.7° | 120.6° |
| C | C5 | H1 | 121.2° | 120.0° |
| C5 | C | H7 | 118.6° | 119.7° |
| N | C3 | C2 | 125.5° | 133.4° |
| C3 | N | H6 | 126.4° | 124.9° |
| C3 | C2 | C1 | 119.2° | 119.7° |
| C3 | C2 | C12 | 112.8° | 120.1° |
| C | C1 | C2 | 117.5° | 120.5° |
| C1 | C | H7 | 118.6° | 119.7° |
| C | C1 | H8 | 121.2° | 119.8° |
| C1 | C2 | C12 | 127.5° | 120.2° |
| C2 | C1 | H8 | 121.2° | 119.7° |
| C2 | C12 | N1 | 175.5° | 180.0° |
| H2 | C8 | H3 | 109.5° | 109.6° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.8° |
| H11 | C9 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 120.3° | 120.0° |
| C9 | C10 | C11 | H5 | 120.3° | 120.0° |
| C10 | C9 | C8 | H11 | 120.6° | 120.1° |
| C10 | C9 | C8 | H12 | 120.6° | 120.0° |
| C9 | C10 | C11 | C6 | 56.9° | 49.5° |
| C10 | C9 | C8 | C7 | 27.1° | 50.2° |
| C10 | C9 | C8 | H2 | 92.7° | 69.5° |
| C10 | C9 | C8 | H3 | 147.0° | 170.0° |
| C9 | C10 | H4 | H5 | 119.2° | 120.1° |
| C9 | C10 | C11 | H9 | 62.7° | 70.2° |
| C9 | C10 | C11 | H10 | 176.4° | 169.1° |
| C10 | C9 | H11 | H12 | 118.3° | 120.0° |
| C11 | C10 | C9 | C8 | 60.8° | 70.0° |
| C10 | C11 | C6 | H9 | 119.5° | 119.7° |
| C10 | C11 | C6 | H10 | 119.5° | 119.7° |
| C10 | C11 | C6 | C7 | 25.3° | 16.3° |
| C10 | C11 | C6 | C4 | 151.5° | 163.7° |
| C11 | C10 | H4 | H5 | 119.1° | 120.0° |
| C10 | C11 | H9 | H10 | 121.3° | 120.6° |
| C11 | C10 | C9 | H11 | 178.6° | 170.0° |
| C11 | C10 | C9 | H12 | 59.8° | 50.0° |
| C9 | C8 | C7 | H2 | 119.9° | 119.7° |
| C9 | C8 | C7 | H3 | 119.8° | 120.0° |
| C9 | C8 | C7 | C6 | 5.7° | 16.8° |
| C9 | C8 | C7 | N | 176.5° | 163.1° |
| C9 | C8 | H2 | H3 | 120.4° | 120.6° |
| C8 | C9 | C10 | H4 | 179.0° | 170.1° |
| C8 | C9 | C10 | H5 | 59.5° | 50.0° |
| C8 | C9 | H11 | H12 | 118.3° | 119.9° |
| C11 | C6 | C7 | C8 | 6.5° | 0.1° |
| C11 | C6 | C7 | C4 | 177.5° | 180.0° |
| C11 | C6 | C7 | N | 175.5° | 179.9° |
| C11 | C6 | C4 | C5 | 9.2° | 0.0° |
| C11 | C6 | C4 | C3 | 174.9° | 179.7° |
| C6 | C11 | C10 | H4 | 177.2° | 169.5° |
| C6 | C11 | C10 | H5 | 63.4° | 70.5° |
| C6 | C11 | H9 | H10 | 121.3° | 120.5° |
| C8 | C7 | C6 | N | 178.0° | 180.0° |
| C8 | C7 | C6 | C4 | 176.0° | 179.9° |
| C8 | C7 | N | C3 | 177.4° | 179.8° |
| C7 | C8 | H2 | H3 | 120.5° | 120.3° |
| C8 | C7 | N | H6 | 2.6° | 0.1° |
| C7 | C8 | C9 | H11 | 147.7° | 170.3° |
| C7 | C8 | C9 | H12 | 93.4° | 69.8° |
| C7 | C6 | C4 | C5 | 173.5° | 180.0° |
| C7 | C6 | C4 | C3 | 2.4° | 0.4° |
| C6 | C7 | N | C3 | 0.7° | 0.3° |
| C6 | C7 | C8 | H2 | 125.6° | 102.8° |
| C6 | C7 | C8 | H3 | 114.1° | 136.8° |
| C6 | C7 | N | H6 | 179.3° | 179.9° |
| C7 | C6 | C11 | H9 | 94.2° | 103.4° |
| C7 | C6 | C11 | H10 | 144.9° | 136.0° |
| C4 | C6 | C7 | N | 1.9° | 0.1° |
| C6 | C4 | C5 | C3 | 175.5° | 179.6° |
| C6 | C4 | C5 | C | 175.6° | 179.6° |
| C6 | C4 | C3 | N | 2.0° | 0.5° |
| C6 | C4 | C3 | C2 | 179.8° | 179.7° |
| C6 | C4 | C5 | H1 | 4.4° | 0.4° |
| C4 | C6 | C11 | H9 | 88.9° | 76.6° |
| C4 | C6 | C11 | H10 | 32.0° | 44.0° |
| C7 | N | C3 | C4 | 0.8° | 0.5° |
| C7 | N | C3 | H6 | 180.0° | 179.7° |
| C7 | N | C3 | C2 | 179.1° | 179.8° |
| N | C7 | C8 | H2 | 56.6° | 77.2° |
| N | C7 | C8 | H3 | 63.6° | 43.1° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | N | 174.8° | 179.8° |
| C5 | C4 | C3 | C2 | 3.5° | 0.0° |
| C4 | C5 | C | C1 | 1.8° | 0.0° |
| C4 | C5 | C | H7 | 178.2° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C4 | C3 | N | C2 | 178.2° | 179.7° |
| C4 | C3 | C2 | C1 | 4.8° | 0.0° |
| C4 | C3 | C2 | C12 | 167.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C4 | C3 | N | H6 | 179.2° | 179.9° |
| C5 | C | C1 | H7 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C5 | C | C1 | H8 | 179.4° | 180.0° |
| N | C3 | C2 | C1 | 173.2° | 179.7° |
| N | C3 | C2 | C12 | 14.1° | 0.3° |
| C3 | C2 | C1 | C | 2.6° | 0.0° |
| C3 | C2 | C1 | C12 | 171.5° | 180.0° |
| C3 | C2 | C12 | N1 | 5.0° | 109.0° |
| C2 | C3 | N | H6 | 0.9° | 0.1° |
| C3 | C2 | C1 | H8 | 177.4° | 180.0° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | C12 | 168.9° | 179.9° |
| C1 | C | C5 | H1 | 178.1° | 180.0° |
| C1 | C2 | C12 | N1 | 167.0° | 71.0° |
| C2 | C1 | C | H7 | 179.4° | 180.0° |
| C12 | C2 | C1 | H8 | 11.1° | 0.0° |
| H1 | C5 | C | H7 | 1.9° | 0.0° |
| H2 | C8 | C9 | H11 | 27.8° | 50.6° |
| H2 | C8 | C9 | H12 | 146.7° | 170.5° |
| H3 | C8 | C9 | H11 | 92.4° | 69.9° |
| H3 | C8 | C9 | H12 | 26.4° | 50.0° |
| H4 | C10 | C11 | H9 | 57.6° | 49.8° |
| H4 | C10 | C11 | H10 | 63.3° | 70.9° |
| H4 | C10 | C9 | H11 | 58.4° | 50.0° |
| H4 | C10 | C9 | H12 | 60.5° | 69.9° |
| H5 | C10 | C11 | H9 | 177.0° | 169.8° |
| H5 | C10 | C11 | H10 | 56.2° | 49.1° |
| H5 | C10 | C9 | H11 | 61.1° | 70.1° |
| H5 | C10 | C9 | H12 | 179.9° | 170.0° |
| H7 | C | C1 | H8 | 0.6° | 0.0° |
