N95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.75Å | |
| C12 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| N16 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N09 | sing | 1.40Å | 1.36Å | |
| N09 | N08 | sing | 1.40Å | 1.37Å | Aromatic |
| N09 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| N08 | C07 | doub | 1.30Å | 1.34Å | Aromatic |
| C17 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | B03 | sing | 1.57Å | 1.56Å | |
| B03 | O05 | sing | 1.42Å | 1.48Å | |
| B03 | O04 | sing | 1.42Å | 1.47Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| O05 | H2 | sing | 0.97Å | 0.95Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | N14 | 118.8° | 120.4° |
| CL1 | C12 | C11 | 120.3° | 120.5° |
| N14 | C12 | C11 | 120.9° | 119.1° |
| C12 | N14 | C15 | 119.6° | 121.0° |
| C12 | C11 | C10 | 118.6° | 118.3° |
| C12 | C11 | H4 | 120.7° | 120.8° |
| N14 | C15 | N16 | 120.9° | 121.8° |
| N14 | C15 | H5 | 119.5° | 119.1° |
| C11 | C10 | N16 | 118.1° | 119.0° |
| C11 | C10 | N09 | 122.7° | 120.5° |
| C10 | C11 | H4 | 120.7° | 120.9° |
| C15 | N16 | C10 | 121.9° | 120.8° |
| N16 | C15 | H5 | 119.6° | 119.1° |
| N16 | C10 | N09 | 119.2° | 120.5° |
| C10 | N09 | N08 | 126.9° | 125.8° |
| C10 | N09 | C17 | 126.4° | 125.8° |
| N08 | N09 | C17 | 106.7° | 108.4° |
| N09 | N08 | C07 | 111.0° | 108.9° |
| N09 | C17 | C06 | 109.7° | 107.4° |
| N09 | C17 | H6 | 125.1° | 126.3° |
| N08 | C07 | C06 | 107.0° | 108.1° |
| N08 | C07 | H3 | 126.5° | 125.9° |
| C17 | C06 | C07 | 105.5° | 107.3° |
| C17 | C06 | B03 | 127.1° | 126.4° |
| C06 | C17 | H6 | 125.2° | 126.3° |
| C07 | C06 | B03 | 127.4° | 126.4° |
| C06 | C07 | H3 | 126.5° | 126.0° |
| C06 | B03 | O05 | 108.4° | 120.0° |
| C06 | B03 | O04 | 111.5° | 120.0° |
| O05 | B03 | O04 | 108.5° | 120.0° |
| B03 | O05 | H2 | 109.5° | 114.0° |
| B03 | O04 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | N14 | C11 | 179.1° | 179.9° |
| CL1 | C12 | N14 | C15 | 179.9° | 180.0° |
| CL1 | C12 | C11 | C10 | 179.6° | 180.0° |
| CL1 | C12 | C11 | H4 | 0.4° | 0.1° |
| N14 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | N14 | C15 | N16 | 1.8° | 0.3° |
| N14 | C12 | C11 | H4 | 179.5° | 179.9° |
| C12 | N14 | C15 | H5 | 178.2° | 180.0° |
| C11 | C12 | N14 | C15 | 1.0° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | N16 | 0.8° | 0.3° |
| C12 | C11 | C10 | N09 | 179.9° | 180.0° |
| N14 | C15 | N16 | H5 | 180.0° | 179.7° |
| N14 | C15 | N16 | C10 | 2.1° | 0.6° |
| C11 | C10 | N16 | C15 | 1.6° | 0.5° |
| C11 | C10 | N16 | N09 | 179.4° | 179.8° |
| C11 | C10 | N09 | N08 | 12.5° | 0.1° |
| C11 | C10 | N09 | C17 | 170.4° | 179.7° |
| C15 | N16 | C10 | N09 | 179.0° | 179.7° |
| N16 | C10 | N09 | N08 | 168.2° | 179.7° |
| N16 | C10 | N09 | C17 | 9.0° | 0.1° |
| N16 | C10 | C11 | H4 | 179.2° | 179.8° |
| C10 | N16 | C15 | H5 | 177.9° | 179.7° |
| C10 | N09 | N08 | C17 | 177.6° | 179.7° |
| C10 | N09 | N08 | C07 | 178.5° | 180.0° |
| C10 | N09 | C17 | C06 | 179.7° | 179.9° |
| N09 | C10 | C11 | H4 | 0.1° | 0.0° |
| C10 | N09 | C17 | H6 | 0.3° | 0.3° |
| N08 | N09 | C17 | C06 | 2.1° | 0.4° |
| N09 | N08 | C07 | C06 | 0.6° | 0.0° |
| N09 | N08 | C07 | H3 | 179.4° | 180.0° |
| N08 | N09 | C17 | H6 | 177.9° | 180.0° |
| C17 | N09 | N08 | C07 | 0.9° | 0.3° |
| N09 | C17 | C06 | H6 | 180.0° | 179.6° |
| N09 | C17 | C06 | C07 | 2.4° | 0.4° |
| N09 | C17 | C06 | B03 | 179.4° | 179.8° |
| N08 | C07 | C06 | C17 | 1.8° | 0.3° |
| N08 | C07 | C06 | H3 | 180.0° | 180.0° |
| N08 | C07 | C06 | B03 | 180.0° | 180.0° |
| C17 | C06 | C07 | B03 | 178.2° | 179.7° |
| C17 | C06 | B03 | O05 | 28.5° | 179.7° |
| C17 | C06 | B03 | O04 | 148.0° | 0.0° |
| C17 | C06 | C07 | H3 | 178.2° | 179.8° |
| C07 | C06 | B03 | O05 | 149.3° | 0.1° |
| C07 | C06 | B03 | O04 | 29.8° | 179.7° |
| C07 | C06 | C17 | H6 | 177.5° | 180.0° |
| C06 | B03 | O05 | O04 | 121.3° | 179.8° |
| C06 | B03 | O04 | H1 | 180.0° | 179.7° |
| C06 | B03 | O05 | H2 | 180.0° | 0.2° |
| B03 | C06 | C07 | H3 | 0.0° | 0.0° |
| B03 | C06 | C17 | H6 | 0.7° | 0.3° |
| O05 | B03 | O04 | H1 | 60.7° | 0.0° |
| O04 | B03 | O05 | H2 | 58.7° | 180.0° |
