GZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.44Å | |
| C7 | N11 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.48Å | |
| C9 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C14 | C13 | sing | 1.55Å | 1.51Å | |
| C15 | C16 | sing | 1.54Å | 1.51Å | |
| C13 | C12 | sing | 1.55Å | 1.50Å | |
| C16 | C12 | sing | 1.54Å | 1.51Å | |
| C12 | O17 | sing | 1.43Å | 1.41Å | |
| N11 | N10 | sing | 1.40Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.3° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C1 | C6 | C5 | 120.2° | 120.1° |
| C6 | C1 | H1 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C3 | C4 | C7 | 119.1° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C5 | C4 | C7 | 121.2° | 120.2° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C7 | C8 | C9 | 107.2° | 107.9° |
| C8 | C7 | C4 | 129.2° | 126.4° |
| C8 | C7 | N11 | 110.2° | 107.3° |
| C7 | C8 | H8 | 126.4° | 126.0° |
| C8 | C9 | C12 | 133.0° | 125.7° |
| C8 | C9 | N10 | 103.3° | 108.6° |
| C9 | C8 | H8 | 126.4° | 126.1° |
| C4 | C7 | N11 | 120.5° | 126.3° |
| C7 | N11 | N10 | 103.8° | 107.7° |
| C7 | N11 | H11 | 128.1° | 126.1° |
| C12 | C9 | N10 | 123.6° | 125.7° |
| C9 | C12 | C13 | 117.4° | 110.5° |
| C9 | C12 | C16 | 115.7° | 110.5° |
| C9 | C12 | O17 | 102.3° | 110.4° |
| C9 | N10 | N11 | 115.4° | 108.5° |
| C15 | C14 | C13 | 107.1° | 104.2° |
| C14 | C15 | C16 | 106.8° | 106.6° |
| C15 | C14 | H141 | 110.1° | 110.5° |
| C15 | C14 | H142 | 110.1° | 110.5° |
| C14 | C15 | H151 | 110.2° | 110.0° |
| C14 | C15 | H152 | 110.1° | 110.1° |
| C14 | C13 | C12 | 104.5° | 102.8° |
| C13 | C14 | H141 | 110.1° | 110.5° |
| C13 | C14 | H142 | 110.1° | 110.5° |
| C14 | C13 | H131 | 110.7° | 110.7° |
| C14 | C13 | H132 | 110.7° | 110.8° |
| C15 | C16 | C12 | 106.5° | 106.6° |
| C16 | C15 | H151 | 110.1° | 110.0° |
| C16 | C15 | H152 | 110.1° | 110.0° |
| C15 | C16 | H161 | 110.2° | 110.1° |
| C15 | C16 | H162 | 110.2° | 110.1° |
| C13 | C12 | C16 | 105.8° | 104.2° |
| C13 | C12 | O17 | 107.0° | 110.5° |
| C12 | C13 | H131 | 110.7° | 110.8° |
| C12 | C13 | H132 | 110.7° | 110.8° |
| C16 | C12 | O17 | 108.1° | 110.6° |
| C12 | C16 | H161 | 110.2° | 110.0° |
| C12 | C16 | H162 | 110.2° | 110.0° |
| C12 | O17 | H17 | 109.5° | 114.0° |
| N10 | N11 | H11 | 128.1° | 126.2° |
| H141 | C14 | H142 | 109.5° | 110.5° |
| H151 | C15 | H152 | 109.5° | 110.1° |
| H131 | C13 | H132 | 109.5° | 110.8° |
| H161 | C16 | H162 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 179.4° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 179.0° | 180.0° |
| C3 | C4 | C7 | C8 | 146.8° | 180.0° |
| C3 | C4 | C7 | N11 | 29.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C5 | C4 | C7 | C8 | 32.1° | 0.0° |
| C5 | C4 | C7 | N11 | 152.1° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C4 | N11 | 175.8° | 179.9° |
| C7 | C8 | C9 | C12 | 177.0° | 179.9° |
| C7 | C8 | C9 | N10 | 0.6° | 0.0° |
| C8 | C7 | N11 | N10 | 0.4° | 0.0° |
| C8 | C7 | N11 | H11 | 179.6° | 180.0° |
| C9 | C8 | C7 | C4 | 176.8° | 180.0° |
| C9 | C8 | C7 | N11 | 0.7° | 0.0° |
| C8 | C9 | C12 | N10 | 175.8° | 179.9° |
| C8 | C9 | C12 | C13 | 55.5° | 175.0° |
| C8 | C9 | C12 | C16 | 178.4° | 70.2° |
| C8 | C9 | C12 | O17 | 61.2° | 52.5° |
| C8 | C9 | N10 | N11 | 0.4° | 0.0° |
| C4 | C7 | N11 | N10 | 177.0° | 180.0° |
| C7 | C4 | C3 | H3 | 0.6° | 0.0° |
| C7 | C4 | C5 | H5 | 0.6° | 0.1° |
| C4 | C7 | C8 | H8 | 3.2° | 0.2° |
| C4 | C7 | N11 | H11 | 3.0° | 0.0° |
| C7 | N11 | N10 | C9 | 0.0° | 0.1° |
| C7 | N11 | N10 | H11 | 180.0° | 180.0° |
| N11 | C7 | C8 | H8 | 179.3° | 179.8° |
| C9 | C12 | C13 | C14 | 161.9° | 156.7° |
| C9 | C12 | C16 | C15 | 156.8° | 142.3° |
| C9 | C12 | C13 | C16 | 130.9° | 118.7° |
| C9 | C12 | C13 | O17 | 114.1° | 122.5° |
| C9 | C12 | C16 | O17 | 113.9° | 122.6° |
| C12 | C9 | N10 | N11 | 177.2° | 179.9° |
| C12 | C9 | C8 | H8 | 3.0° | 0.3° |
| C9 | C12 | C13 | H131 | 78.9° | 85.0° |
| C9 | C12 | C13 | H132 | 42.7° | 38.3° |
| C9 | C12 | C16 | H161 | 37.3° | 23.0° |
| C9 | C12 | C16 | H162 | 83.7° | 98.4° |
| C9 | C12 | O17 | H17 | 180.0° | 59.3° |
| N10 | C9 | C12 | C13 | 128.8° | 5.1° |
| N10 | C9 | C12 | C16 | 2.6° | 109.7° |
| N10 | C9 | C12 | O17 | 114.6° | 127.6° |
| N10 | C9 | C8 | H8 | 179.4° | 179.8° |
| C9 | N10 | N11 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H141 | 119.6° | 118.7° |
| C15 | C14 | C13 | H142 | 119.6° | 118.7° |
| C14 | C15 | C16 | H151 | 119.6° | 119.3° |
| C14 | C15 | C16 | H152 | 119.6° | 119.3° |
| C15 | C14 | C13 | C12 | 25.5° | 37.9° |
| C14 | C15 | C16 | C12 | 9.0° | 0.0° |
| C15 | C14 | H141 | H142 | 121.1° | 122.6° |
| C14 | C15 | H151 | H152 | 121.2° | 121.5° |
| C15 | C14 | C13 | H131 | 144.7° | 156.3° |
| C15 | C14 | C13 | H132 | 93.7° | 80.4° |
| C14 | C15 | C16 | H161 | 110.6° | 119.3° |
| C14 | C15 | C16 | H162 | 128.5° | 119.3° |
| C13 | C14 | C15 | C16 | 10.3° | 23.6° |
| C14 | C13 | C12 | H131 | 119.2° | 118.3° |
| C14 | C13 | C12 | H132 | 119.2° | 118.3° |
| C14 | C13 | C12 | C16 | 31.0° | 38.0° |
| C14 | C13 | C12 | O17 | 84.0° | 80.9° |
| C13 | C14 | H141 | H142 | 121.1° | 122.6° |
| C13 | C14 | C15 | H151 | 109.3° | 95.6° |
| C13 | C14 | C15 | H152 | 129.9° | 142.9° |
| C14 | C13 | H131 | H132 | 122.3° | 123.3° |
| C15 | C16 | C12 | C13 | 25.0° | 23.6° |
| C15 | C16 | C12 | H161 | 119.5° | 119.4° |
| C15 | C16 | C12 | H162 | 119.5° | 119.3° |
| C15 | C16 | C12 | O17 | 89.3° | 95.1° |
| C16 | C15 | C14 | H141 | 109.3° | 95.1° |
| C16 | C15 | C14 | H142 | 129.9° | 142.3° |
| C16 | C15 | H151 | H152 | 121.2° | 121.4° |
| C15 | C16 | H161 | H162 | 121.4° | 121.5° |
| C13 | C12 | C16 | O17 | 114.3° | 118.7° |
| C12 | C13 | C14 | H141 | 94.1° | 80.7° |
| C12 | C13 | C14 | H142 | 145.2° | 156.6° |
| C12 | C13 | H131 | H132 | 122.3° | 123.4° |
| C13 | C12 | C16 | H161 | 94.5° | 95.7° |
| C13 | C12 | C16 | H162 | 144.5° | 142.9° |
| C13 | C12 | O17 | H17 | 56.1° | 178.2° |
| C12 | C16 | C15 | H151 | 128.6° | 119.3° |
| C12 | C16 | C15 | H152 | 110.6° | 119.3° |
| C16 | C12 | C13 | H131 | 150.2° | 156.3° |
| C16 | C12 | C13 | H132 | 88.2° | 80.4° |
| C12 | C16 | H161 | H162 | 121.4° | 121.3° |
| C16 | C12 | O17 | H17 | 57.5° | 63.3° |
| O17 | C12 | C13 | H131 | 35.2° | 37.4° |
| O17 | C12 | C13 | H132 | 156.8° | 160.8° |
| O17 | C12 | C16 | H161 | 151.2° | 145.5° |
| O17 | C12 | C16 | H162 | 30.2° | 24.2° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | H6 | 0.0° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H6 | C6 | C5 | H5 | 0.3° | 0.1° |
| H141 | C14 | C15 | H151 | 131.1° | 145.7° |
| H141 | C14 | C15 | H152 | 10.2° | 24.2° |
| H141 | C14 | C13 | H131 | 25.1° | 37.6° |
| H141 | C14 | C13 | H132 | 146.7° | 160.9° |
| H142 | C14 | C15 | H151 | 10.3° | 23.1° |
| H142 | C14 | C15 | H152 | 110.5° | 98.4° |
| H142 | C14 | C13 | H131 | 95.6° | 85.0° |
| H142 | C14 | C13 | H132 | 26.0° | 38.3° |
| H151 | C15 | C16 | H161 | 9.1° | 0.0° |
| H151 | C15 | C16 | H162 | 111.9° | 121.5° |
| H152 | C15 | C16 | H161 | 129.9° | 121.4° |
| H152 | C15 | C16 | H162 | 8.9° | 0.1° |
