N91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N5 | sing | 1.35Å | 1.37Å | |
| N5 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C10 | C11 | 121.5° | 120.0° |
| O10 | C10 | N5 | 123.2° | 120.0° |
| C11 | C10 | N5 | 115.3° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | N5 | C5 | 128.3° | 120.0° |
| C10 | N5 | H5 | 115.8° | 120.0° |
| N5 | C5 | C4 | 118.1° | 119.8° |
| N5 | C5 | C6 | 121.6° | 119.8° |
| C5 | N5 | H5 | 115.8° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.4° |
| C5 | C4 | C9 | 119.2° | 119.7° |
| C5 | C4 | H4 | 120.4° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.4° |
| C5 | C6 | H6 | 119.6° | 119.8° |
| C4 | C9 | N3 | 130.7° | 133.5° |
| C4 | C9 | C8 | 119.5° | 119.6° |
| C9 | C4 | H4 | 120.4° | 120.1° |
| N3 | C9 | C8 | 109.7° | 106.9° |
| C9 | N3 | C2 | 104.2° | 109.7° |
| C9 | C8 | N1 | 105.7° | 106.0° |
| C9 | C8 | C7 | 122.2° | 120.0° |
| N3 | C2 | N1 | 114.2° | 110.1° |
| N3 | C2 | H2 | 122.9° | 125.0° |
| C2 | N1 | C1 | 127.3° | 126.3° |
| C2 | N1 | C8 | 106.0° | 107.3° |
| N1 | C2 | H2 | 122.9° | 124.9° |
| C1 | N1 | C8 | 126.5° | 126.3° |
| N1 | C1 | H11C | 109.5° | 109.5° |
| N1 | C1 | H12C | 109.5° | 109.5° |
| N1 | C1 | H13C | 109.5° | 109.5° |
| N1 | C8 | C7 | 131.9° | 134.0° |
| C8 | C7 | C6 | 117.9° | 119.9° |
| C8 | C7 | H7 | 121.0° | 120.1° |
| C7 | C6 | H6 | 119.6° | 119.8° |
| C6 | C7 | H7 | 121.0° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C10 | C11 | N5 | 178.9° | 179.8° |
| O10 | C10 | N5 | C5 | 10.8° | 5.3° |
| O10 | C10 | C11 | H111 | 0.0° | 0.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O10 | C10 | C11 | H113 | 120.0° | 120.0° |
| O10 | C10 | N5 | H5 | 169.2° | 174.8° |
| C11 | C10 | N5 | C5 | 170.4° | 174.5° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.1° |
| C11 | C10 | N5 | H5 | 9.7° | 5.5° |
| C10 | N5 | C5 | H5 | 180.0° | 179.9° |
| C10 | N5 | C5 | C4 | 156.0° | 146.7° |
| C10 | N5 | C5 | C6 | 29.4° | 33.6° |
| N5 | C10 | C11 | H111 | 178.9° | 179.8° |
| N5 | C10 | C11 | H112 | 61.1° | 59.8° |
| N5 | C10 | C11 | H113 | 58.9° | 60.3° |
| N5 | C5 | C4 | C6 | 174.7° | 179.7° |
| N5 | C5 | C4 | C9 | 177.5° | 180.0° |
| N5 | C5 | C6 | C7 | 179.6° | 179.7° |
| N5 | C5 | C4 | H4 | 2.5° | 0.0° |
| N5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C5 | C4 | C9 | N3 | 176.3° | 180.0° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 5.9° | 0.5° |
| C4 | C5 | N5 | H5 | 24.0° | 33.4° |
| C4 | C5 | C6 | H6 | 174.1° | 179.7° |
| C6 | C5 | C4 | C9 | 2.8° | 0.2° |
| C5 | C6 | C7 | C8 | 6.2° | 0.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | N5 | H5 | 150.6° | 146.3° |
| C6 | C5 | C4 | H4 | 177.2° | 179.8° |
| C5 | C6 | C7 | H7 | 173.9° | 179.7° |
| C4 | C9 | N3 | C8 | 176.8° | 179.9° |
| C4 | C9 | N3 | C2 | 178.8° | 180.0° |
| C4 | C9 | C8 | N1 | 176.6° | 180.0° |
| C4 | C9 | C8 | C7 | 0.7° | 0.1° |
| C9 | N3 | C2 | N1 | 4.1° | 0.0° |
| N3 | C9 | C8 | N1 | 0.6° | 0.1° |
| N3 | C9 | C8 | C7 | 176.5° | 180.0° |
| N3 | C9 | C4 | H4 | 3.7° | 0.0° |
| C9 | N3 | C2 | H2 | 175.9° | 180.0° |
| C8 | C9 | N3 | C2 | 2.0° | 0.0° |
| C9 | C8 | N1 | C2 | 2.9° | 0.0° |
| C9 | C8 | N1 | C1 | 178.0° | 180.0° |
| C9 | C8 | N1 | C7 | 175.3° | 179.9° |
| C9 | C8 | C7 | C6 | 3.6° | 0.2° |
| C8 | C9 | C4 | H4 | 179.7° | 180.0° |
| C9 | C8 | C7 | H7 | 176.4° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C1 | 179.6° | 180.0° |
| N3 | C2 | N1 | C8 | 4.6° | 0.0° |
| C2 | N1 | C1 | C8 | 174.0° | 179.9° |
| C2 | N1 | C8 | C7 | 178.2° | 180.0° |
| C2 | N1 | C1 | H11C | 180.0° | 90.0° |
| C2 | N1 | C1 | H12C | 60.0° | 150.0° |
| C2 | N1 | C1 | H13C | 60.0° | 30.0° |
| C1 | N1 | C8 | C7 | 6.7° | 0.1° |
| C1 | N1 | C2 | H2 | 0.4° | 0.0° |
| N1 | C1 | H11C | H12C | 120.0° | 120.0° |
| N1 | C1 | H11C | H13C | 120.0° | 120.0° |
| N1 | C1 | H12C | H13C | 120.0° | 120.1° |
| N1 | C8 | C7 | C6 | 178.3° | 179.7° |
| C8 | N1 | C2 | H2 | 175.4° | 179.9° |
| C8 | N1 | C1 | H11C | 6.0° | 90.1° |
| C8 | N1 | C1 | H12C | 114.0° | 29.9° |
| C8 | N1 | C1 | H13C | 126.0° | 149.9° |
| N1 | C8 | C7 | H7 | 1.7° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 173.8° | 179.7° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 6.2° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
