Z06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | N7 | sing | 1.35Å | 1.36Å | |
| N7 | C6 | sing | 1.40Å | 1.37Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | B14 | sing | 1.56Å | 1.57Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| B14 | O15 | sing | 1.37Å | 1.56Å | |
| B14 | O16 | sing | 1.37Å | 1.55Å | |
| B14 | OXT | sing | 1.37Å | 1.54Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | O13 | doub | 1.21Å | 1.23Å | |
| C11 | O12 | sing | 1.35Å | 1.33Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C8 | C9 | 122.4° | 120.0° |
| O10 | C8 | N7 | 123.7° | 120.0° |
| C9 | C8 | N7 | 113.8° | 119.9° |
| C8 | C9 | H91C | 109.5° | 109.5° |
| C8 | C9 | H92C | 109.5° | 109.4° |
| C8 | C9 | H93C | 109.4° | 109.5° |
| C8 | N7 | C6 | 128.6° | 119.9° |
| C8 | N7 | H7 | 115.7° | 120.1° |
| N7 | C6 | C5 | 116.0° | 120.0° |
| N7 | C6 | C1 | 124.7° | 120.0° |
| C6 | N7 | H7 | 115.7° | 120.0° |
| C5 | C6 | C1 | 119.3° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.3° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C6 | C1 | C2 | 119.5° | 119.8° |
| C6 | C1 | H1 | 120.2° | 120.1° |
| C5 | C4 | B14 | 120.1° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| B14 | C4 | C3 | 119.7° | 119.9° |
| C4 | B14 | O15 | 112.4° | 109.5° |
| C4 | B14 | O16 | 115.1° | 109.5° |
| C4 | B14 | OXT | 112.6° | 109.5° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| O15 | B14 | O16 | 118.3° | 109.4° |
| O15 | B14 | OXT | 97.3° | 109.4° |
| B14 | O15 | H15 | 109.5° | 114.0° |
| O16 | B14 | OXT | 98.4° | 109.5° |
| B14 | O16 | H16 | 109.5° | 114.0° |
| B14 | OXT | HXT | 109.5° | 114.0° |
| C3 | C2 | C1 | 120.8° | 119.8° |
| C3 | C2 | C11 | 117.6° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C11 | 121.6° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C2 | C11 | O13 | 120.4° | 120.0° |
| C2 | C11 | O12 | 119.9° | 120.0° |
| O13 | C11 | O12 | 119.6° | 120.0° |
| C11 | O12 | H12 | 109.5° | 117.0° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C8 | C9 | N7 | 178.0° | 179.7° |
| O10 | C8 | N7 | C6 | 0.1° | 5.2° |
| O10 | C8 | C9 | H91C | 120.9° | 90.0° |
| O10 | C8 | C9 | H92C | 0.9° | 150.0° |
| O10 | C8 | C9 | H93C | 119.2° | 30.1° |
| O10 | C8 | N7 | H7 | 179.9° | 174.7° |
| C9 | C8 | N7 | C6 | 177.9° | 174.4° |
| C8 | C9 | H91C | H92C | 120.0° | 120.0° |
| C8 | C9 | H91C | H93C | 119.9° | 120.0° |
| C8 | C9 | H92C | H93C | 120.0° | 119.9° |
| C9 | C8 | N7 | H7 | 2.1° | 5.6° |
| C8 | N7 | C6 | H7 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 172.4° | 146.7° |
| C8 | N7 | C6 | C1 | 9.7° | 33.6° |
| N7 | C8 | C9 | H91C | 57.1° | 89.7° |
| N7 | C8 | C9 | H92C | 177.1° | 30.4° |
| N7 | C8 | C9 | H93C | 62.8° | 150.3° |
| N7 | C6 | C5 | C1 | 178.0° | 179.7° |
| N7 | C6 | C5 | C4 | 177.1° | 179.9° |
| N7 | C6 | C1 | C2 | 179.1° | 179.8° |
| N7 | C6 | C5 | H5 | 2.9° | 0.0° |
| N7 | C6 | C1 | H1 | 0.8° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | B14 | 175.5° | 180.0° |
| C6 | C5 | C4 | C3 | 2.8° | 0.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.5° |
| C5 | C6 | N7 | H7 | 7.7° | 33.2° |
| C5 | C6 | C1 | H1 | 178.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.9° | 0.3° |
| C6 | C1 | C2 | C3 | 1.7° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C11 | 177.1° | 179.7° |
| C1 | C6 | N7 | H7 | 170.3° | 146.4° |
| C1 | C6 | C5 | H5 | 179.1° | 179.7° |
| C5 | C4 | B14 | C3 | 172.8° | 179.9° |
| C5 | C4 | B14 | O15 | 61.9° | 90.0° |
| C5 | C4 | B14 | O16 | 158.6° | 150.0° |
| C5 | C4 | B14 | OXT | 46.8° | 29.9° |
| C5 | C4 | C3 | C2 | 2.3° | 0.1° |
| C5 | C4 | C3 | H3 | 177.7° | 179.9° |
| C4 | B14 | O15 | O16 | 138.1° | 120.0° |
| C4 | B14 | O15 | OXT | 118.2° | 120.0° |
| C4 | B14 | O16 | OXT | 120.0° | 120.1° |
| B14 | C4 | C3 | C2 | 175.1° | 180.0° |
| B14 | C4 | C5 | H5 | 4.5° | 0.0° |
| B14 | C4 | C3 | H3 | 4.9° | 0.0° |
| C4 | B14 | O15 | H15 | 15.7° | 60.0° |
| C4 | B14 | O16 | H16 | 134.0° | 180.0° |
| C4 | B14 | OXT | HXT | 139.0° | 60.0° |
| C3 | C4 | B14 | O15 | 110.9° | 90.0° |
| C3 | C4 | B14 | O16 | 28.6° | 29.9° |
| C3 | C4 | B14 | OXT | 140.4° | 150.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C4 | C3 | C2 | C11 | 178.9° | 180.0° |
| C3 | C4 | C5 | H5 | 177.2° | 180.0° |
| O15 | B14 | O16 | OXT | 103.0° | 119.9° |
| O15 | B14 | O16 | H16 | 3.0° | 60.0° |
| O15 | B14 | OXT | HXT | 21.0° | 180.0° |
| O16 | B14 | O15 | H15 | 153.8° | 60.0° |
| O16 | B14 | OXT | HXT | 99.2° | 60.1° |
| OXT | B14 | O15 | H15 | 102.5° | 180.0° |
| OXT | B14 | O16 | H16 | 106.0° | 59.9° |
| C3 | C2 | C1 | C11 | 178.8° | 179.8° |
| C3 | C2 | C11 | O13 | 13.0° | 0.0° |
| C3 | C2 | C11 | O12 | 170.7° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 179.8° |
| C1 | C2 | C11 | O13 | 165.8° | 179.8° |
| C1 | C2 | C11 | O12 | 10.4° | 0.2° |
| C1 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | C11 | O13 | O12 | 176.2° | 180.0° |
| C11 | C2 | C1 | H1 | 2.9° | 0.0° |
| C11 | C2 | C3 | H3 | 1.0° | 0.0° |
| C2 | C11 | O12 | H12 | 176.3° | 180.0° |
| O13 | C11 | O12 | H12 | 0.0° | 0.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
