A1I3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | N13 | doub | 1.29Å | 1.35Å | Aromatic |
| N14 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| N13 | N05 | sing | 1.29Å | 1.33Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| N05 | C04 | sing | 1.35Å | 1.31Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N14 | C03 | 107.7° | 108.9° |
| N14 | N13 | N05 | 108.3° | 110.1° |
| N14 | C03 | C02 | 126.1° | 126.8° |
| N14 | C03 | C04 | 107.1° | 106.5° |
| O01 | C02 | C03 | 84.5° | 109.5° |
| C02 | O01 | H2 | 109.5° | 114.0° |
| O01 | C02 | H3 | 115.3° | 109.4° |
| O01 | C02 | H4 | 115.3° | 109.5° |
| C02 | C03 | C04 | 126.8° | 126.8° |
| C03 | C02 | H3 | 115.3° | 109.4° |
| C03 | C02 | H4 | 115.3° | 109.5° |
| N13 | N05 | C04 | 109.0° | 108.3° |
| N13 | N05 | C06 | 125.1° | 125.9° |
| C03 | C04 | N05 | 108.0° | 106.2° |
| C03 | C04 | H5 | 126.0° | 126.9° |
| C04 | N05 | C06 | 125.8° | 125.9° |
| N05 | C04 | H5 | 126.0° | 127.0° |
| N05 | C06 | C07 | 114.0° | 109.5° |
| N05 | C06 | H6 | 108.3° | 109.4° |
| N05 | C06 | H7 | 108.3° | 109.4° |
| C06 | C07 | C08 | 119.2° | 120.0° |
| C06 | C07 | C12 | 120.9° | 120.0° |
| C07 | C06 | H6 | 108.3° | 109.5° |
| C07 | C06 | H7 | 108.3° | 109.5° |
| C07 | C08 | C09 | 120.5° | 120.0° |
| C08 | C07 | C12 | 119.9° | 120.0° |
| C07 | C08 | H8 | 119.7° | 120.1° |
| C08 | C09 | C10 | 119.0° | 120.0° |
| C09 | C08 | H8 | 119.8° | 120.0° |
| C08 | C09 | H9 | 120.5° | 120.0° |
| C07 | C12 | C11 | 120.0° | 120.0° |
| C07 | C12 | H11 | 120.0° | 120.0° |
| C09 | C10 | C11 | 120.5° | 120.0° |
| C09 | C10 | H1 | 119.7° | 120.0° |
| C10 | C09 | H9 | 120.5° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.0° | 120.0° |
| C11 | C12 | H11 | 120.0° | 120.0° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| H3 | C02 | H4 | 109.5° | 109.4° |
| H6 | C06 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N14 | C03 | C02 | 179.2° | 179.8° |
| N13 | N14 | C03 | C04 | 0.5° | 0.4° |
| N14 | N13 | N05 | C04 | 0.8° | 0.3° |
| N14 | N13 | N05 | C06 | 178.7° | 179.7° |
| N14 | C03 | C02 | O01 | 114.1° | 179.7° |
| N14 | C03 | C02 | C04 | 178.5° | 179.8° |
| C03 | N14 | N13 | N05 | 0.8° | 0.4° |
| N14 | C03 | C04 | N05 | 0.0° | 0.2° |
| N14 | C03 | C02 | H3 | 1.3° | 59.8° |
| N14 | C03 | C02 | H4 | 130.4° | 60.2° |
| N14 | C03 | C04 | H5 | 180.0° | 179.8° |
| O01 | C02 | C03 | H3 | 115.4° | 120.0° |
| O01 | C02 | C03 | H4 | 115.4° | 120.1° |
| O01 | C02 | C03 | C04 | 67.4° | 0.1° |
| O01 | C02 | H3 | H4 | 132.0° | 120.0° |
| C02 | C03 | C04 | N05 | 178.7° | 179.9° |
| C03 | C02 | O01 | H2 | 180.0° | 179.9° |
| C03 | C02 | H3 | H4 | 131.9° | 120.0° |
| C02 | C03 | C04 | H5 | 1.3° | 0.0° |
| N13 | N05 | C04 | C03 | 0.5° | 0.0° |
| N13 | N05 | C04 | C06 | 177.9° | 179.9° |
| N13 | N05 | C06 | C07 | 96.4° | 54.9° |
| N13 | N05 | C04 | H5 | 179.5° | 180.0° |
| N13 | N05 | C06 | H6 | 142.9° | 65.1° |
| N13 | N05 | C06 | H7 | 24.3° | 175.0° |
| C03 | C04 | N05 | H5 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 178.4° | 179.9° |
| C04 | C03 | C02 | H3 | 177.2° | 120.0° |
| C04 | C03 | C02 | H4 | 48.0° | 120.0° |
| C04 | N05 | C06 | C07 | 86.1° | 125.0° |
| C04 | N05 | C06 | H6 | 34.6° | 115.0° |
| C04 | N05 | C06 | H7 | 153.2° | 5.0° |
| N05 | C06 | C07 | H6 | 120.7° | 120.0° |
| N05 | C06 | C07 | H7 | 120.7° | 120.0° |
| N05 | C06 | C07 | C08 | 85.0° | 90.6° |
| N05 | C06 | C07 | C12 | 95.4° | 90.0° |
| C06 | N05 | C04 | H5 | 1.6° | 0.1° |
| N05 | C06 | H6 | H7 | 117.9° | 119.9° |
| C06 | C07 | C08 | C12 | 179.6° | 179.4° |
| C06 | C07 | C08 | C09 | 179.6° | 179.8° |
| C06 | C07 | C12 | C11 | 179.9° | 180.0° |
| C07 | C06 | H6 | H7 | 117.9° | 120.1° |
| C06 | C07 | C08 | H8 | 0.4° | 0.0° |
| C06 | C07 | C12 | H11 | 0.1° | 0.5° |
| C07 | C08 | C09 | H8 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.3° | 0.5° |
| C08 | C07 | C12 | C11 | 0.5° | 0.5° |
| C08 | C07 | C06 | H6 | 154.3° | 149.5° |
| C08 | C07 | C06 | H7 | 35.7° | 29.4° |
| C07 | C08 | C09 | H9 | 179.8° | 179.4° |
| C08 | C07 | C12 | H11 | 179.5° | 180.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.8° |
| C08 | C09 | C10 | H9 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.9° | 0.0° |
| C08 | C09 | C10 | H1 | 179.0° | 179.8° |
| C07 | C12 | C11 | H11 | 180.0° | 179.5° |
| C07 | C12 | C11 | C10 | 1.2° | 0.0° |
| C12 | C07 | C06 | H6 | 25.3° | 30.0° |
| C12 | C07 | C06 | H7 | 143.9° | 150.0° |
| C12 | C07 | C08 | H8 | 179.9° | 179.4° |
| C07 | C12 | C11 | H10 | 178.8° | 180.0° |
| C09 | C10 | C11 | C12 | 1.4° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H8 | 179.8° | 179.7° |
| C09 | C10 | C11 | H10 | 178.6° | 179.7° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 178.6° | 180.0° |
| C11 | C10 | C09 | H9 | 179.1° | 179.9° |
| C10 | C11 | C12 | H11 | 178.8° | 179.5° |
| H1 | C10 | C09 | H9 | 0.9° | 0.3° |
| H1 | C10 | C11 | H10 | 1.4° | 0.1° |
| H2 | O01 | C02 | H3 | 64.5° | 60.0° |
| H2 | O01 | C02 | H4 | 64.6° | 60.0° |
| H8 | C08 | C09 | H9 | 0.2° | 0.4° |
| H10 | C11 | C12 | H11 | 1.2° | 0.6° |
