NBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | N2 | sing | 1.48Å | 1.40Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| N1 | C8 | sing | 1.40Å | 1.35Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.50Å | |
| N2 | O2 | sing | 1.22Å | 1.22Å | |
| N2 | O3 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 121.4° | 120.1° |
| C2 | C1 | C6 | 119.0° | 119.8° |
| C1 | C2 | C3 | 118.5° | 119.7° |
| C1 | C2 | C7 | 122.1° | 120.2° |
| N2 | C1 | C6 | 119.6° | 120.1° |
| C1 | N2 | O2 | 120.1° | 120.0° |
| C1 | N2 | O3 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C7 | N1 | C8 | 122.3° | 120.0° |
| N1 | C7 | O1 | 122.2° | 120.0° |
| N1 | C7 | C2 | 117.2° | 120.0° |
| C7 | N1 | HN1 | 118.8° | 120.0° |
| N1 | C8 | C9 | 119.6° | 120.1° |
| N1 | C8 | C13 | 120.0° | 120.1° |
| C8 | N1 | HN1 | 118.9° | 120.0° |
| O1 | C7 | C2 | 120.6° | 120.0° |
| C3 | C2 | C7 | 119.4° | 120.1° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| O2 | N2 | O3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.1° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.3° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C6 | C5 | H5 | 119.5° | 119.8° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C9 | C8 | C13 | 120.4° | 119.8° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.8° | 119.9° |
| C8 | C13 | H13 | 120.1° | 120.1° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | C6 | 180.0° | 179.7° |
| C1 | C2 | C7 | N1 | 160.5° | 123.9° |
| C1 | C2 | C7 | O1 | 20.0° | 56.1° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C2 | C1 | N2 | O2 | 105.7° | 173.4° |
| C2 | C1 | N2 | O3 | 74.2° | 6.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.6° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| N2 | C1 | C2 | C3 | 180.0° | 180.0° |
| N2 | C1 | C2 | C7 | 0.0° | 0.1° |
| C1 | N2 | O2 | O3 | 179.9° | 180.0° |
| N2 | C1 | C6 | C5 | 180.0° | 179.7° |
| N2 | C1 | C6 | H6 | 0.0° | 0.3° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | C7 | 179.9° | 179.7° |
| C6 | C1 | N2 | O2 | 74.3° | 6.4° |
| C6 | C1 | N2 | O3 | 105.8° | 173.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| N1 | C7 | O1 | C2 | 179.5° | 179.9° |
| N1 | C7 | C2 | C3 | 19.5° | 56.2° |
| C7 | N1 | C8 | C9 | 95.6° | 142.7° |
| C7 | N1 | C8 | C13 | 85.0° | 37.6° |
| C8 | N1 | C7 | O1 | 19.8° | 4.4° |
| C8 | N1 | C7 | C2 | 160.7° | 175.5° |
| N1 | C8 | C9 | C13 | 179.4° | 179.8° |
| N1 | C8 | C9 | C10 | 179.8° | 180.0° |
| N1 | C8 | C13 | C12 | 179.7° | 179.7° |
| N1 | C8 | C9 | H9 | 0.2° | 0.0° |
| N1 | C8 | C13 | H13 | 0.2° | 0.1° |
| O1 | C7 | C2 | C3 | 160.0° | 123.9° |
| O1 | C7 | N1 | HN1 | 160.2° | 175.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C7 | N1 | HN1 | 19.3° | 4.5° |
| C7 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.5° |
| C9 | C8 | N1 | HN1 | 84.4° | 37.3° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | C13 | H13 | 179.6° | 179.7° |
| C13 | C8 | C9 | C10 | 0.4° | 0.2° |
| C8 | C13 | C12 | C11 | 0.2° | 0.6° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | N1 | HN1 | 95.0° | 142.5° |
| C13 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C13 | C12 | H12 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C9 | H9 | 179.7° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.7° |
| C13 | C12 | C11 | H11 | 179.9° | 179.8° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.3° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
